diff --git a/README.md b/README.md index a980aa2b..f98c45a1 100644 --- a/README.md +++ b/README.md @@ -307,6 +307,8 @@ These are currently used to find a minimum energy conformation of a molecule. | `OpenFF Organometallics Exploratory Optimization Dataset` | [2024-12-03-OpenFF-Organometallics-Exploratory-Optimization-Dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-12-03-OpenFF-Organometallics-Exploratory-Optimization-Dataset) | Optimization training data for organometallic molecules | F, P, O, C, Zn, N, Ni, Pt, S, Pd, Mg, Br, Rh, Fe, H, Cl, B, Li | | | `OpenFF NAGL2 Training Optimization Dataset v4.0` | [2024-12-09-OpenFF-NAGL2-Training-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-12-09-OpenFF-NAGL2-Training-Optimization-Dataset-v4.0) | Optimization dataset for NAGL2 training, combined and filtered | Si, B, O, I, S, Cl, N, H, C, P, F, Br | | | `SPICE Dipeptides Lowest E Conformer Optimization Dataset v4.0` | [2025-01-08-SPICE-Dipeptides-Lowest-E-Conformer-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-Dipeptides-Lowest-E-Conformer-Optimization-Dataset-v4.0) | Optimization dataset for the lowest energy conformers of the Dipeptides subset of SPICE | H, S, C, O, N | | +| `SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0` | [2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0) | Optimization dataset for the lowest energy conformer of molecules in the DES370k monomer subset of SPICE | S, O, F, P, Br, N, H, C, Cl, I | | + # TorsionDrive Datasets These are currently used perform a complete rotation of one or more selected bonds, where optimizations are performed over a discrete set of angles. diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/README.md b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/README.md new file mode 100644 index 00000000..75ecf428 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/README.md @@ -0,0 +1,46 @@ +# SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0 + +## Description +A dataset containing the lowest energy conformer of all molecules from the [`SPICE DES Monomers Single Points Dataset v1.1`](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-11-15-QMDataset-DES-monomers-single-points) dataset, optimized at the OpenFF default level of theory (B3LYP-D3BJ/DZVP). Detailed description on how the original dataset is generated can be found at https://github.com/openmm/qmdataset/tree/main/des370k. + +## General information +* Date: 2025-01-08 +* Class: OpenFF Optimization Dataset +* Purpose: Conformer optimization +* Name: SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0 +* Number of unique molecules: 374 +* Number of conformers: 374 +* Number of conformers (min, mean, max): 1.00, 1.00, 1.00 +* Molecular weight (min, mean, max): 16.04, 95.89, 284.78 +* Charges: -1.0 0.0 1.0 +* Dataset submitter: Alexandra McIsaac +* Dataset generator: Alexandra McIsaac + +## QCSubmit generation pipeline +* `des370k_monomers_minEconf.json`: Dataset containing the minimum energy conformers to use as a starting point for the optimization. Needed as an input file to `generate-dataset.ipynb` +* `generate-dataset.ipynb`: Notebook used to generate dataset + +## QCSubmit Manifest +* `dataset.json.bz2`: Compressed dataset ready for submission +* `dataset.pdf`: Visualization of dataset molecules +* `dataset.smi`: Smiles strings for dataset molecules +* `des370k_monomers_minEconf.json`: Dataset containing the minimum energy conformers to use as a starting point for the optimization. Needed as an input file to `generate-dataset.ipynb` +* `generate-dataset.ipynb`: Notebook used to generate dataset +* `input_environment.yaml`: Environment file used to create Python environment for the notebook +* `input_environment_full.yaml`: Fully-resolved environment used to execute the notebook. + +## Metadata +* Elements: {S, O, F, P, Br, N, H, C, Cl, I} +* Spec: default-mbis + * basis: DZVP + * implicit_solvent: None + * keywords: {} + * maxiter: 200 + * method: B3LYP-D3BJ + * program: psi4 + * SCF properties: + * dipole + * quadrupole + * mbis_charges + * wiberg_lowdin_indices + * mayer_indices diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.json.bz2 b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.json.bz2 new file mode 100644 index 00000000..5d35d155 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.json.bz2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac5d93ff24a6775d026264eb6a9d8e983304b8392d3a6d6110fdd7909405cd31 +size 97652 diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.pdf b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.pdf new file mode 100644 index 00000000..1b26febe Binary files /dev/null and b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.pdf differ diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.smi b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.smi new file mode 100644 index 00000000..2e390294 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.smi @@ -0,0 +1,374 @@ +[NH4+] +CC(=O)[O-] +CCC(=O)[O-] +O=C[O-] +COP(=O)(O)OP(=O)([O-])O +BrC(Br)Br +Brc1ccc(Br)cc1 +Brc1ccccc1 +BrCBr +BrCCBr +C +C#C +C#N +c1c[nH+]c[nH]1 +c1ccc2[nH]ccc2c1 +c1cc[nH]c1 +C1CCCC1 +c1ccccc1 +C1CCNC1 +c1ccncc1 +C1CCOC1 +C1CCOCC1 +C1CCSC1 +C1CCSCC1 +c1cncnc1 +C1COCOC1 +C1CSCSC1 +C1CCSSC1 +C1CSSC1 +c1c[nH]cn1 +C1COCO1 +C1CSCS1 +C=C +C=O +C[N+](C)(C)C +C[NH+](C)C +C[NH2+]C +C[NH3+] +CBr +CC +C#CC +CC#CC +CC#N +CC(C)=C(C)C +C=C(C)C +CC(C)=O +CC(N)=O +CC(=O)N(C)C +CC(=O)O +CC(Br)Br +CC(C)(C)C +CC(C)C +CC(Cl)(Cl)Cl +CC(Cl)Cl +CC(F)(F)F +CC(F)F +CC(I)I +CC(C)O +Cc1c[nH]c2ccccc12 +Cc1c[nH]c[nH+]1 +Cc1c[nH]cn1 +Cc1ccc(O)cc1 +CC1CCCC1 +Cc1ccccc1 +Cc1cnc[nH]1 +C=CC +CC=C(C)C +C/C=C/C +CC=O +CC[NH3+] +CCBr +CCC +C#CCC +CC#CCC +CCC#N +CCC(C)=C(C)C +C=C(C)CC +C/C=C(\C)CC +CCC(C)=O +CCC(=O)CC +CCC(N)=O +CCC(=O)N(C)C +CCC(=O)N(C)CC +CCC(=O)NC +CCC(=O)O +CCC(=O)OC +CCC(C)(C)C +CCC(C)C +CCC(Cl)(Cl)Cl +CCC(Cl)Cl +CCC(F)(F)F +CCC(F)F +CCC(C)O +CCc1c[nH]c2ccccc12 +CCc1c[nH]c[nH+]1 +CCc1c[nH]cn1 +CCc1ccc(O)cc1 +CCc1ccccc1 +CCc1cnc[nH]1 +C=CCC +CCC=C(C)C +C/C=C/CC +CCC=O +CCCC +C#CCCC +CC#CCCC +CCCC#N +CCCC(Cl)(Cl)Cl +CCCC(Cl)Cl +CCCC(F)(F)F +CCCC(F)F +CCCCC +CCCCCC +CCCCCl +CCCCF +CCCCl +CCCF +CCCl +CCCN +CCCN(C)C +CCCNC +CCCNC=O +CCCO +CCCOC +CCCOC=O +CCCOCOC +CCCS +CCCSC +CCCSCSC +CCCSS +CCCSSC +CCF +CCI +CCl +CCN +CCN(C)C(C)=O +CCN(CC)C(C)=O +CCN(C)C +CCN(C=O)CC +CCN(C)CC +CCNC(N)=[NH2+] +CCNC(C)=O +CCNC(=O)CC +CCNC=O +CCNCC +CCO +CCOC(C)=O +CCOC(=O)CC +CCOC=O +CCOCC +CCOP(=O)([O-])OC +CCOP(=O)(O)OC +CCOP(=O)(OC)OC +CCS +CCSCC +CCSS +CCSSC +CCSSCC +CF +CI +ClC(Cl)(Cl)C(Cl)(Cl)Cl +ClC(Cl)C(Cl)(Cl)Cl +ClC(Cl)Cl +Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl +Clc1cc(Cl)c(Cl)c(Cl)c1Cl +Clc1cc(Cl)cc(Cl)c1 +Clc1ccc(Cl)cc1 +Clc1cccc(Cl)c1 +Clc1ccccc1 +Clc1ccccc1Cl +ClCC(Cl)(Cl)Cl +ClCC(Cl)Cl +ClCCCl +ClCCl +CN +CN(C)C +CCN(C)C=O +CNC +CNC(N)=[NH2+] +CNC(C)=O +CNC(=O)C(C)NC(C)=O +CNC(=O)CC(N)=O +CNC(=O)CC(=O)NC +CNC(=O)CC(=O)O +CNC(=O)CCN +CNC(=O)CCO +CNC(=O)CCS +CNC(=O)CN +CNC(=O)CNC(C)=O +CNC(=O)CNC=O +CNC(=O)CO +CNC(=O)COC=O +CNC(=O)CS +CNC=O +CCNC +CNCC(N)=O +CNCC(=O)NC +CNCC(=O)O +CNCCC(N)=O +CNCCC(=O)NC +CNCCC(=O)O +CNCCCN +CNCCCNC +CNCCCO +CNCCCOC +CNCCCOC=O +CNCCCS +CNCCCSC +CNCCN +CNCCNC +CNCCNC=O +CNCCO +CNCCOC +CNCCOC=O +CNCCS +CNCCSC +CNCOC +CNCOC=O +CNCSC +CO +COC +COC(C)=O +COC=O +CCOC +COCC(N)=O +CNC(=O)COC +COCC(=O)O +COCCC(N)=O +CNC(=O)CCOC +COCCC(=O)O +COCCCN +COCCCO +COCCCOC +COCCCOC=O +COCCCS +COCCCSC +COCCN +COCCNC=O +COCCO +COCCOC +COCCOC=O +COCCS +COCCSC +COCN +COCNC=O +COCO +COCOC +COCOC=O +CCOCOC +COCS +COCSC +COP(=O)(O)O +COP(=O)([O-])OC +COP(=O)(O)OC +COP(=O)(OC)OC +COP(=O)([O-])OP(=O)(O)O +CS +CSC +CCSC +CSCC(N)=O +CNC(=O)CSC +CSCC(=O)O +CSCCC(N)=O +CSCCC(=O)O +CSCCCN +CSCCCNC=O +CSCCCO +CSCCCOC=O +CSCCCS +CSCCCSC +CSCCN +CSCCO +CSCCOC=O +CSCCS +CSCCSC +CSCN +CSCNC=O +CSCO +CSCOC=O +CSCS +CSCSC +CCSCSC +CSS +CSSC +FC(F)(F)C(F)(F)F +FC(F)C(F)(F)F +FC(F)F +Fc1c(F)c(F)c(F)c(F)c1F +Fc1cc(F)c(F)c(F)c1F +Fc1cc(F)cc(F)c1 +Fc1ccc(F)cc1 +Fc1cccc(F)c1 +Fc1ccccc1 +Fc1ccccc1F +FCC(F)(F)F +FCC(F)F +FCCF +FCF +ICCI +ICI +N +c1cnccn1 +NC(N)=[NH2+] +NC(=O)CC(N)=O +NC(=O)CC(=O)O +NC(=O)CCO +NC(=O)CCS +NC(=O)CO +NC(=O)CS +NC=O +NCC(N)=O +NCC(=O)O +NCCC(N)=O +NCCC(=O)O +NCCCN +NCCCO +NCCCOC=O +NCCCS +NCCN +NCCNC=O +NCCO +NCCOC=O +NCCS +NCOC=O +O +C1COCCO1 +C1OCOCO1 +O=c1cc[nH]c(=O)[nH]1 +CN(C)C=O +NC(=O)CNC=O +O=CNCC(=O)O +NC(=O)CCNC=O +CNC(=O)CCNC=O +O=CNCCC(=O)O +O=CNCCNC=O +O=CNCCOC=O +O=CNCOC=O +NC(=O)COC=O +O=COCC(=O)O +NC(=O)CCOC=O +CNC(=O)CCOC=O +O=COCCC(=O)O +O=COCCCOC=O +O=COCCOC=O +O=COCOC=O +O=C(O)CC(=O)O +O=C(O)CCS +O=C(O)CS +OC1CCCC1 +Oc1ccccc1 +O=CO +O=C(O)CO +O=C(O)CCO +OCCCCO +O=CNCCCO +OCCCO +O=COCCCO +OCCCS +O=CNCCO +OCCO +O=COCCO +OCCS +O=COCO +O=P(O)(O)O +S +C1CSCCS1 +C1SCSCS1 +O=COCCCS +SCCCS +O=CNCCS +O=COCCS +SCCS +O=COCS +SS diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/des370k_monomers_minEconf.json b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/des370k_monomers_minEconf.json new file mode 100644 index 00000000..6a908432 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/des370k_monomers_minEconf.json @@ -0,0 +1,61443 @@ +{ + "qc_specifications": { + "default": { + "method": "B3LYP-D3BJ", + "basis": "DZVP", + "program": "psi4", + "spec_name": "default", + "spec_description": "Standard OpenFF optimization quantum chemistry specification.", + "store_wavefunction": "none", + "implicit_solvent": null, + "maxiter": 200, + "scf_properties": [ + "dipole", + "quadrupole", + "wiberg_lowdin_indices", + "mayer_indices" + ], + "keywords": {} + } + }, + "driver": "deferred", + "priority": "normal", + "dataset_tags": [ + "openff" + ], + "compute_tag": "openff", + "dataset_name": "SPICE DES370k Monomers Molecules Placeholder", + "dataset_tagline": "SPICE DES370k Monomers Molecules Placeholder.", + "type": "OptimizationDataset", + "description": "SPICE DES370k Monomers Molecules Placeholder", + "metadata": { + "submitter": "amcisaac", + "creation_date": "2025-01-08", + "collection_type": "OptimizationDataset", + "dataset_name": "SPICE DES370k Monomers Molecules Placeholder", + "short_description": "SPICE DES370k Monomers Molecules Placeholder.", + "long_description_url": null, + "long_description": "SPICE DES370k Monomers Molecules Placeholder", + "elements": [ + "S", + "O", + "F", + "P", + "Br", + "N", + "H", + "C", + "Cl", + "I" + ] + }, + "provenance": { + "openff-qcsubmit": "0.54.0", + "openff-toolkit": "0.16.7", + "RDKitToolkitWrapper": "2024.03.5", + "AmberToolsToolkitWrapper": "23.6" + }, + "dataset": { + "[NH4+]": { + "index": "[NH4+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.13225539, + 0.06398804, + 0.0739863, + 0.85337348, + 1.06305722, + -1.23562022, + -0.1281795, + 0.97144132, + 1.77350997, + 0.70787056, + -1.64071531, + 0.32554351, + -1.95055116, + -0.15839752, + -0.50534717 + ], + "name": "H4N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N+:1]([H:2])([H:3])([H:4])[H:5]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N+:1]([H:2])([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "[NH4+]", + "canonical_isomeric_smiles": "[NH4+]", + "canonical_explicit_hydrogen_smiles": "[H][N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N+:1]([H:2])([H:3])([H:4])[H:5]", + "molecular_formula": "H4N", + "standard_inchi": "InChI=1S/H3N/h1H3/p+1", + "inchi_key": "QGZKDVFQNNGYKY-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/H3N/h1H3/p+1/fH4N/h1H/q+1", + "fixed_hydrogen_inchi_key": "QGZKDVFQNNGYKY-CHXIQRAQNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "QGZKDVFQNNGYKY-CHXIQRAQNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N+:1]([H:2])([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(=O)[O-]": { + "index": "CC(=O)[O-]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 0.60198936, + -1.02793143, + 1.65904486, + 1.95342609, + 2.63753103, + -0.01288531, + 1.32450265, + 0.34667786, + -0.14469555, + 1.55101524, + -0.92286528, + -2.72069864, + 0.84923775, + 0.28093356, + -4.24596496, + 0.54074886, + -2.72281598, + -2.83863689, + 3.57919004, + -1.31349819, + -3.03298681 + ], + "name": "C2H3O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:4]([H:5])([H:6])[H:7]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:4]([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(=O)[O-]", + "canonical_isomeric_smiles": "CC(=O)[O-]", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:4]([H:5])([H:6])[H:7]", + "molecular_formula": "C2H3O2", + "standard_inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1", + "inchi_key": "QTBSBXVTEAMEQO-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1", + "fixed_hydrogen_inchi_key": "QTBSBXVTEAMEQO-IHYUMFSLNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "QTBSBXVTEAMEQO-IHYUMFSLNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:4]([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)[O-]": { + "index": "CCC(=O)[O-]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.2364585, + 2.52414397, + -0.91877128, + 3.33275657, + 2.09940452, + 1.89217935, + 1.98329323, + 1.32272581, + 0.09464004, + 0.15582212, + -2.95039118, + -0.59782902, + 2.52492657, + -1.35564528, + -0.84885839, + 0.51027721, + -4.8186979, + -1.36243309, + -0.40200291, + -3.13571982, + 1.36462038, + -1.32774546, + -2.01580844, + -1.60472075, + 4.05966111, + -2.19125707, + 0.16796289, + 3.10089263, + -1.26516003, + -2.85560017 + ], + "name": "C3H5O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:5]([C:4]([H:6])([H:7])[H:8])([H:9])[H:10]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:5]([C:4]([H:6])([H:7])[H:8])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)[O-]", + "canonical_isomeric_smiles": "CCC(=O)[O-]", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:5]([C:4]([H:6])([H:7])[H:8])([H:9])[H:10]", + "molecular_formula": "C3H5O2", + "standard_inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1", + "inchi_key": "XBDQKXXYIPTUBI-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1", + "fixed_hydrogen_inchi_key": "XBDQKXXYIPTUBI-PDNYXPJLNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "XBDQKXXYIPTUBI-PDNYXPJLNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[C:5]([C:4]([H:6])([H:7])[H:8])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C[O-]": { + "index": "O=C[O-]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "H" + ], + "geometry": [ + -1.95453128, + -1.32496908, + -0.12534263, + 2.07249184, + -0.19373104, + 0.74891263, + 0.21263734, + -0.54132905, + -0.70718043, + 0.46962925, + 0.08485262, + -2.68692482 + ], + "name": "CHO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[H:4]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C[O-]", + "canonical_isomeric_smiles": "O=C[O-]", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O-]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[H:4]", + "molecular_formula": "CHO2", + "standard_inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1", + "inchi_key": "BDAGIHXWWSANSR-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1", + "fixed_hydrogen_inchi_key": "BDAGIHXWWSANSR-STXOJLOLNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "BDAGIHXWWSANSR-STXOJLOLNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O-:2])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)(O)OP(=O)([O-])O": { + "index": "COP(=O)(O)OP(=O)([O-])O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "O", + "O", + "O", + "C", + "P", + "P", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.83436676, + 2.85199422, + 0.79082004, + -4.03354432, + -0.65844106, + -0.2441866, + 3.71700052, + -0.36676426, + 2.37034272, + -0.8334245, + -0.53890776, + 3.62532075, + -1.7554397, + 2.19153077, + -3.11925327, + -2.69782781, + -2.52623495, + -4.30058012, + 0.62933783, + -1.49276406, + -0.90664563, + -5.1816432, + -1.99311851, + -5.274384, + 1.13021874, + 0.15370341, + 1.48651521, + -1.90238331, + -0.59801008, + -2.10689754, + -2.45701828, + -0.23271404, + 2.805711, + -0.89578066, + 2.92176147, + -1.62637398, + -6.05396613, + -3.77336875, + -5.88940472, + -6.39583038, + -1.13469874, + -3.88422307, + -5.07030521, + -0.73276473, + -6.945599 + ], + "name": "CH5O7P2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][H:11])[O:7][P:10](=[O:2])([O:5][H:12])[O:6][C:8]([H:13])([H:14])[H:15]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 8, + 2.0 + ], + [ + 1, + 9, + 2.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 6, + 9, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][H:11])[O:7][P:10](=[O:2])([O:5][H:12])[O:6][C:8]([H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)(O)OP(=O)([O-])O", + "canonical_isomeric_smiles": "COP(=O)(O)OP(=O)([O-])O", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O-])[O][P](=[O])([O][H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O-])[O][P](=[O])([O][H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][H:11])[O:7][P:10](=[O:2])([O:5][H:12])[O:6][C:8]([H:13])([H:14])[H:15]", + "molecular_formula": "CH5O7P2", + "standard_inchi": "InChI=1S/CH6O7P2/c1-7-10(5,6)8-9(2,3)4/h1H3,(H,5,6)(H2,2,3,4)/p-1", + "inchi_key": "PRFDQHCVOVMMJC-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/CH6O7P2/c1-7-10(5,6)8-9(2,3)4/h1H3,(H,5,6)(H2,2,3,4)/p-1/fCH5O7P2/h2,5H/q-1", + "fixed_hydrogen_inchi_key": "PRFDQHCVOVMMJC-RLQYRGBONA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "PRFDQHCVOVMMJC-RLQYRGBONA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][H:11])[O:7][P:10](=[O:2])([O:5][H:12])[O:6][C:8]([H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "BrC(Br)Br": { + "index": "BrC(Br)Br", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "Br", + "Br", + "C", + "H" + ], + "geometry": [ + 1.61998457, + 0.89983377, + 2.1286776, + -1.48273581, + 2.51707423, + -2.86589514, + -0.38697009, + -3.3461932, + -1.75656765, + 0.92500785, + 0.11486478, + -1.40799499, + 2.67958994, + 0.22444489, + -2.48187173 + ], + "name": "Br3CH", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([Br:3])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([Br:3])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "BrC(Br)Br", + "canonical_isomeric_smiles": "BrC(Br)Br", + "canonical_explicit_hydrogen_smiles": "[H][C]([Br])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([Br])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([Br:3])[H:5]", + "molecular_formula": "CHBr3", + "standard_inchi": "InChI=1S/CHBr3/c2-1(3)4/h1H", + "inchi_key": "DIKBFYAXUHHXCS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CHBr3/c2-1(3)4/h1H", + "fixed_hydrogen_inchi_key": "DIKBFYAXUHHXCS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DIKBFYAXUHHXCS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([Br:3])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "Brc1ccc(Br)cc1": { + "index": "Brc1ccc(Br)cc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "Br", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -5.49299198, + 3.1170046, + 0.55731943, + 5.40807401, + -2.86579805, + -0.5860232, + -0.08673046, + 2.48187196, + 1.02990505, + -2.31209323, + -1.10805504, + -0.5960345, + 2.17152316, + 1.19476067, + 0.7972691, + 0.00519004, + -2.4221404, + -0.97803912, + -2.34789315, + 1.34028753, + 0.31504031, + 2.23774641, + -1.23318085, + -0.24779446, + -0.10685347, + 4.33305366, + 1.83690717, + -4.06238061, + -1.97055179, + -1.21982667, + 3.90939417, + 2.1458202, + 1.38453912, + 0.01687206, + -4.32448473, + -1.71782183 + ], + "name": "Br2C6H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Br:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Br:2])[c:6]([H:12])[c:4]1[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "Brc1ccc(Br)cc1", + "canonical_isomeric_smiles": "Brc1ccc(Br)cc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Br])[c]([H])[c]([H])[c]1[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Br])[c]([H])[c]([H])[c]1[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Br:2])[c:6]([H:12])[c:4]1[H:10]", + "molecular_formula": "C6H4Br2", + "standard_inchi": "InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H", + "inchi_key": "SWJPEBQEEAHIGZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H", + "fixed_hydrogen_inchi_key": "SWJPEBQEEAHIGZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SWJPEBQEEAHIGZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Br:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "Brc1ccccc1": { + "index": "Brc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 5.41758593, + -1.75493757, + -0.3010274, + -1.66923621, + 3.49068797, + 0.49402039, + -1.56371703, + 1.62192113, + -1.32052028, + 0.26595086, + 3.76088593, + 2.26532567, + 0.56199418, + 0.05433226, + -1.55963666, + 2.42567515, + 2.2255008, + 1.98282015, + 2.51673407, + 0.3532462, + 0.13334158, + -3.31398976, + 4.68780443, + 0.60891639, + -3.12529914, + 1.4839836, + -2.61673744, + 0.17072489, + 5.12721816, + 3.77222144, + 0.67008378, + -1.35654153, + -3.01238313, + 3.94626684, + 2.61673249, + 3.35545011 + ], + "name": "BrC6H5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Brc1ccccc1", + "canonical_isomeric_smiles": "Brc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Br])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Br])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]", + "molecular_formula": "C6H5Br", + "standard_inchi": "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H", + "inchi_key": "QARVLSVVCXYDNA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H", + "fixed_hydrogen_inchi_key": "QARVLSVVCXYDNA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QARVLSVVCXYDNA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "BrCBr": { + "index": "BrCBr", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "Br", + "C", + "H", + "H" + ], + "geometry": [ + -0.62771902, + -1.11181113, + 1.29800245, + 0.67096612, + 4.55640139, + -1.01282542, + 0.33569575, + 0.88817218, + -1.6487883, + 2.11407294, + 0.23441178, + -2.39048798, + -1.05594153, + 0.64578934, + -3.1410464 + ], + "name": "Br2CH2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([Br:2])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([Br:2])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "BrCBr", + "canonical_isomeric_smiles": "BrCBr", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([Br:2])([H:4])[H:5]", + "molecular_formula": "CH2Br2", + "standard_inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2", + "inchi_key": "FJBFPHVGVWTDIP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2Br2/c2-1-3/h1H2", + "fixed_hydrogen_inchi_key": "FJBFPHVGVWTDIP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FJBFPHVGVWTDIP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([Br:2])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "BrCCBr": { + "index": "BrCCBr", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "Br", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.19390578, + 3.69304995, + 2.78700006, + -2.42125981, + 0.43047578, + -3.19069767, + 0.5726559, + 3.56056177, + 0.14468954, + 0.24554302, + 0.80127439, + -0.61249316, + 1.10620138, + 4.64101975, + -1.49555406, + -1.17882362, + 4.42224867, + 0.83646974, + 2.02889027, + 0.17304191, + -1.35471603, + -0.27572196, + -0.38073174, + 0.96851503 + ], + "name": "Br2C2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:4]([Br:2])([H:7])[H:8])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:4]([Br:2])([H:7])[H:8])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "BrCCBr", + "canonical_isomeric_smiles": "BrCCBr", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Br])[C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Br])[C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:4]([Br:2])([H:7])[H:8])([H:5])[H:6]", + "molecular_formula": "C2H4Br2", + "standard_inchi": "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2", + "inchi_key": "PAAZPARNPHGIKF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4Br2/c3-1-2-4/h1-2H2", + "fixed_hydrogen_inchi_key": "PAAZPARNPHGIKF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PAAZPARNPHGIKF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:4]([Br:2])([H:7])[H:8])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "C": { + "index": "C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.00636656, + -0.04790929, + -0.00294569, + -0.4007725, + -0.6377516, + 1.95056648, + 0.78607957, + 1.85833018, + 0.0318728, + -1.71963967, + -0.08381385, + -1.12566147, + 1.31320758, + -1.37410291, + -0.81385577 + ], + "name": "CH4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([H:2])([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([H:2])([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "C", + "canonical_isomeric_smiles": "C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([H:2])([H:3])([H:4])[H:5]", + "molecular_formula": "CH4", + "standard_inchi": "InChI=1S/CH4/h1H4", + "inchi_key": "VNWKTOKETHGBQD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH4/h1H4", + "fixed_hydrogen_inchi_key": "VNWKTOKETHGBQD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VNWKTOKETHGBQD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([H:2])([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "C#C": { + "index": "C#C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "H", + "H" + ], + "geometry": [ + -0.95786367, + 0.24822253, + -0.24920396, + 1.12844978, + 0.91772066, + 0.32129827, + -2.75712121, + -0.35744852, + -0.83253551, + 3.0053643, + 1.41331154, + 0.97219858 + ], + "name": "C2H2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][H:4])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][H:4])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "C#C", + "canonical_isomeric_smiles": "C#C", + "canonical_explicit_hydrogen_smiles": "[H][C]#[C][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]#[C][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][H:4])[H:3]", + "molecular_formula": "C2H2", + "standard_inchi": "InChI=1S/C2H2/c1-2/h1-2H", + "inchi_key": "HSFWRNGVRCDJHI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H2/c1-2/h1-2H", + "fixed_hydrogen_inchi_key": "HSFWRNGVRCDJHI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HSFWRNGVRCDJHI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][H:4])[H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "C#N": { + "index": "C#N", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "H" + ], + "geometry": [ + 0.82524472, + -0.92762174, + -0.46811274, + 1.04314164, + 0.9765887, + 0.50408091, + 1.19044218, + 2.77589839, + 1.45212314 + ], + "name": "CHN", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 1, + 2, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "C#N", + "canonical_isomeric_smiles": "C#N", + "canonical_explicit_hydrogen_smiles": "[H][C]#[N]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]#[N]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][H:3]", + "molecular_formula": "CHN", + "standard_inchi": "InChI=1S/CHN/c1-2/h1H", + "inchi_key": "LELOWRISYMNNSU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CHN/c1-2/h1H", + "fixed_hydrogen_inchi_key": "LELOWRISYMNNSU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LELOWRISYMNNSU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "c1c[nH+]c[nH]1": { + "index": "c1c[nH+]c[nH]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "N", + "N", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.50250531, + -0.7501001, + -1.94007192, + 0.7762326, + -1.91338001, + -1.39628587, + 0.66900856, + 1.62197159, + 0.81519699, + -1.50812046, + 1.5053745, + -0.57819688, + 1.98235136, + -0.40735281, + 0.34825026, + -2.91606477, + -1.40443861, + -3.21816925, + 1.59714021, + -3.58545533, + -2.2881323, + 1.12835078, + 3.02742437, + 2.27318116, + -2.95949378, + 2.80784344, + -0.5097387, + 3.63089445, + -0.7879254, + 1.29789488 + ], + "name": "C3H5N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:2]([H:7])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:2]([H:7])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "c1c[nH+]c[nH]1", + "canonical_isomeric_smiles": "c1c[nH+]c[nH]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:2]([H:7])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]", + "molecular_formula": "C3H5N2", + "standard_inchi": "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1", + "inchi_key": "RAXXELZNTBOGNW-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1", + "fixed_hydrogen_inchi_key": "RAXXELZNTBOGNW-PCZFIIOWNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "RAXXELZNTBOGNW-PCZFIIOWNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:2]([H:7])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "c1ccc2[nH]ccc2c1": { + "index": "c1ccc2[nH]ccc2c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.74079726, + -2.25549341, + 1.45289053, + -3.88181986, + -0.18615472, + 2.54840744, + 3.20088632, + -1.15347321, + -2.48062462, + 3.37947479, + 1.44105559, + -2.00136372, + 1.2382068, + -2.57041976, + -1.46018464, + 1.46859442, + 2.64699227, + -0.60989576, + -0.582177, + -1.42065409, + -0.01082916, + -0.49674191, + 1.19452683, + 0.3595018, + -2.46333448, + 1.94497138, + 1.87579164, + -3.39171928, + -4.18581169, + 1.57782091, + -5.61417754, + -0.24212524, + 3.61045296, + 4.63564249, + -2.04982916, + -3.68726337, + 4.984278, + 2.54491256, + -2.5968107, + 1.13129768, + -4.62373862, + -1.80564887, + 1.68698434, + 4.60404301, + -0.25029211, + -2.81963062, + 3.76657137, + 2.40527669 + ], + "name": "C8H7N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:10])=[C:2]([H:11])[N:9]([H:16])[c:8]2[c:6]([H:15])[c:4]([H:13])[c:3]([H:12])[c:5]([H:14])[c:7]21" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 9, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 8, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:10])=[C:2]([H:11])[N:9]([H:16])[c:8]2[c:6]([H:15])[c:4]([H:13])[c:3]([H:12])[c:5]([H:14])[c:7]21" + } + } + ], + "attributes": { + "canonical_smiles": "c1ccc2[nH]ccc2c1", + "canonical_isomeric_smiles": "c1ccc2[nH]ccc2c1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]21", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]21", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:10])=[C:2]([H:11])[N:9]([H:16])[c:8]2[c:6]([H:15])[c:4]([H:13])[c:3]([H:12])[c:5]([H:14])[c:7]21", + "molecular_formula": "C8H7N", + "standard_inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", + "inchi_key": "SIKJAQJRHWYJAI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", + "fixed_hydrogen_inchi_key": "SIKJAQJRHWYJAI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SIKJAQJRHWYJAI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:10])=[C:2]([H:11])[N:9]([H:16])[c:8]2[c:6]([H:15])[c:4]([H:13])[c:3]([H:12])[c:5]([H:14])[c:7]21" + }, + "keywords": {}, + "constraints": {} + }, + "c1cc[nH]c1": { + "index": "c1cc[nH]c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.02691038, + -2.07100346, + 0.31564778, + 1.45536583, + -0.32589257, + -1.73269345, + -0.65719249, + -0.96651449, + 1.97401964, + 0.00872157, + 1.75871675, + -1.24098498, + -1.31451552, + 1.33576101, + 0.93110069, + 1.97083834, + -3.85297682, + 0.62268935, + 2.66537905, + -0.62876113, + -3.37486999, + -1.36417817, + -1.82390037, + 3.73001814, + -0.04454671, + 3.51407243, + -2.28047167, + -2.70959268, + 2.46268231, + 1.67101451 + ], + "name": "C4H5N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:3]([H:8])[N:5]([H:10])[C:4]([H:9])=[C:2]1[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 2.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:3]([H:8])[N:5]([H:10])[C:4]([H:9])=[C:2]1[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "c1cc[nH]c1", + "canonical_isomeric_smiles": "c1cc[nH]c1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[C]([H])=[C]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[C]([H])=[C]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:3]([H:8])[N:5]([H:10])[C:4]([H:9])=[C:2]1[H:7]", + "molecular_formula": "C4H5N", + "standard_inchi": "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H", + "inchi_key": "KAESVJOAVNADME-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H", + "fixed_hydrogen_inchi_key": "KAESVJOAVNADME-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KAESVJOAVNADME-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])=[C:3]([H:8])[N:5]([H:10])[C:4]([H:9])=[C:2]1[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCCC1": { + "index": "C1CCCC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.68610048, + 1.01777219, + 1.33764361, + -0.04556206, + 2.3242618, + -0.61076042, + 0.93245317, + -1.7601505, + 1.31231055, + -2.12253036, + 0.38333624, + -1.2691183, + -0.69565327, + -2.09365803, + -1.01396249, + 1.48365278, + 1.76051792, + 3.29929093, + 3.65418632, + 1.24450318, + 0.77255818, + -0.91308522, + 3.99234101, + 0.22464647, + 1.05390394, + 2.81406435, + -2.27672065, + -0.15045133, + -2.29952368, + 2.98616159, + 2.55122132, + -3.01043159, + 1.31437292, + -3.56373542, + 0.41929641, + 0.15466423, + -2.93036982, + 0.80788221, + -3.07322055, + -1.94351814, + -3.7019881, + -0.98675301, + 0.49593392, + -2.2965717, + -2.69318831 + ], + "name": "C5H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])([H:7])[C:2]([H:8])([H:9])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C:3]1([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])([H:7])[C:2]([H:8])([H:9])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C:3]1([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCCC1", + "canonical_isomeric_smiles": "C1CCCC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])([H:7])[C:2]([H:8])([H:9])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C:3]1([H:10])[H:11]", + "molecular_formula": "C5H10", + "standard_inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2", + "inchi_key": "RGSFGYAAUTVSQA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2", + "fixed_hydrogen_inchi_key": "RGSFGYAAUTVSQA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RGSFGYAAUTVSQA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:6])([H:7])[C:2]([H:8])([H:9])[C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C:3]1([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "c1ccccc1": { + "index": "c1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.94573003, + -0.41718938, + -2.41817807, + -2.5757567, + -0.04752554, + -0.41589341, + 1.65490266, + -0.31938528, + -1.99821778, + -1.64986961, + 0.26426309, + 2.01443833, + 2.60308072, + 0.11370845, + 0.45371327, + 0.92211208, + 0.37211953, + 2.49287609, + -1.61204888, + -0.73374844, + -4.33272386, + -4.58093857, + -0.14989489, + -0.78037464, + 2.99492786, + -0.44072178, + -3.51787301, + -2.95412102, + 0.36205042, + 3.57487742, + 4.61800362, + 0.40931369, + 0.80340885, + 1.63126984, + 0.72519641, + 4.40785283 + ], + "name": "C6H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:7])[c:2]([H:8])[c:4]([H:10])[c:6]([H:12])[c:5]([H:11])[c:3]1[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:7])[c:2]([H:8])[c:4]([H:10])[c:6]([H:12])[c:5]([H:11])[c:3]1[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "c1ccccc1", + "canonical_isomeric_smiles": "c1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:7])[c:2]([H:8])[c:4]([H:10])[c:6]([H:12])[c:5]([H:11])[c:3]1[H:9]", + "molecular_formula": "C6H6", + "standard_inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", + "inchi_key": "UHOVQNZJYSORNB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H", + "fixed_hydrogen_inchi_key": "UHOVQNZJYSORNB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UHOVQNZJYSORNB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:7])[c:2]([H:8])[c:4]([H:10])[c:6]([H:12])[c:5]([H:11])[c:3]1[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCNC1": { + "index": "C1CCNC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.15410364, + -1.11158135, + -1.88803568, + -1.82193678, + 1.35552544, + -0.89089055, + 0.07380071, + -2.45609443, + 0.15101599, + 0.11919633, + 1.90686714, + 1.20179605, + 1.75622005, + -0.4912911, + 1.39656836, + 0.11740738, + -0.93941951, + -3.30879812, + -3.77454693, + 1.37912131, + -0.21349895, + -1.85550999, + 2.7771509, + -2.44557757, + 1.25637855, + -4.03489821, + -0.63688284, + -1.3725073, + -3.15712863, + 1.42516664, + -0.86138976, + 2.22139565, + 3.01063028, + 1.24623981, + 3.57231719, + 0.65568034, + 3.49099975, + -0.25486256, + 0.30053163, + 2.27142426, + -0.96110839, + 3.34263073 + ], + "name": "C4H9N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1([H:6])[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1([H:6])[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCNC1", + "canonical_isomeric_smiles": "C1CCNC1", + "canonical_explicit_hydrogen_smiles": "[H][N]1[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]1[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1([H:6])[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]", + "molecular_formula": "C4H9N", + "standard_inchi": "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2", + "inchi_key": "RWRDLPDLKQPQOW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2", + "fixed_hydrogen_inchi_key": "RWRDLPDLKQPQOW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RWRDLPDLKQPQOW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1([H:6])[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "c1ccncc1": { + "index": "c1ccncc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.404791, + -1.22162818, + 0.09329645, + -1.43064866, + -0.52111509, + -2.17825747, + -0.93045083, + -1.13333573, + 2.14135867, + 1.03965103, + 0.38022294, + -2.35793379, + 1.56216479, + -0.34571479, + 2.05983375, + 2.54176572, + 0.48423347, + -0.22635726, + -2.6794969, + -0.64314193, + -3.83216386, + -1.67904347, + -1.81487886, + 3.90671973, + 1.83866689, + 0.95195026, + -4.13253329, + 2.74238544, + -0.42470524, + 3.73768598, + 4.53037967, + 1.06012665, + -0.33370524 + ], + "name": "C5H5N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:2]([H:7])[c:4]([H:9])[c:6]([H:11])[c:5]([H:10])[c:3]1[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:2]([H:7])[c:4]([H:9])[c:6]([H:11])[c:5]([H:10])[c:3]1[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "c1ccncc1", + "canonical_isomeric_smiles": "c1ccncc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:2]([H:7])[c:4]([H:9])[c:6]([H:11])[c:5]([H:10])[c:3]1[H:8]", + "molecular_formula": "C5H5N", + "standard_inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", + "inchi_key": "JUJWROOIHBZHMG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H", + "fixed_hydrogen_inchi_key": "JUJWROOIHBZHMG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JUJWROOIHBZHMG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:2]([H:7])[c:4]([H:9])[c:6]([H:11])[c:5]([H:10])[c:3]1[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCOC1": { + "index": "C1CCOC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.20407347, + 2.23760336, + 1.6030677, + -0.31714354, + 2.5686793, + -1.10894599, + -0.32199057, + -0.41066395, + 2.20690024, + 0.70822243, + 0.0370626, + -2.17858209, + -0.40517231, + -1.85835338, + -0.27070372, + 0.94705981, + 4.16043379, + -1.68318488, + -2.26760048, + 2.93698969, + -1.71795857, + 1.41023172, + -0.91661209, + 3.21324253, + -1.96215767, + -0.80424968, + 3.41665474, + 2.76290397, + 0.10334838, + -2.13099882, + 0.05725185, + -0.3826126, + -4.14711025, + -2.33349618, + -2.30911783, + -0.75691252, + 0.65633425, + -3.61879392, + -0.18531804 + ], + "name": "C4H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCOC1", + "canonical_isomeric_smiles": "C1CCOC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]", + "molecular_formula": "C4H8O", + "standard_inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", + "inchi_key": "WYURNTSHIVDZCO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2", + "fixed_hydrogen_inchi_key": "WYURNTSHIVDZCO-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WYURNTSHIVDZCO-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCOCC1": { + "index": "C1CCOCC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.73120066, + 0.77928742, + 2.49693033, + 0.05076586, + 2.91782235, + 0.99117546, + 1.75463492, + -1.16174106, + 0.90626142, + -1.94650909, + 2.29813397, + -1.05853127, + -0.24637715, + -2.08469825, + -0.95136241, + -0.94592353, + 0.13738812, + -2.65082844, + -0.66581875, + 4.42254153, + 2.2933494, + 1.76121739, + 3.71575003, + 0.13862292, + 2.5730559, + -2.69858495, + 1.96156701, + 3.34431014, + -0.35912756, + -0.10890111, + -2.21344915, + 3.94062691, + -2.29489499, + -3.75857238, + 1.84384693, + -0.11656714, + -1.85186406, + -2.88299651, + 0.08498268, + 0.50776677, + -3.58691645, + -2.05751885, + 0.65297279, + 0.69947002, + -3.76604896, + -2.44709906, + -0.40049632, + -3.96659682 + ], + "name": "C5H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCOCC1", + "canonical_isomeric_smiles": "C1CCOCC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]", + "molecular_formula": "C5H10O", + "standard_inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2", + "inchi_key": "DHXVGJBLRPWPCS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2", + "fixed_hydrogen_inchi_key": "DHXVGJBLRPWPCS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DHXVGJBLRPWPCS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCSC1": { + "index": "C1CCSC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.53614261, + 0.45774731, + -1.37393497, + 0.16948169, + 3.44781493, + -0.9582525, + 0.05053135, + -1.1046978, + 1.33898286, + 1.36012911, + 3.39517744, + 1.67565604, + 2.27293427, + 0.63945461, + 2.01124396, + -1.13915712, + 5.08129808, + -1.09824913, + 1.64956099, + 3.63569096, + -2.44164475, + 0.78837864, + -2.9246141, + 0.72945604, + -1.23831493, + -1.25077376, + 2.95304264, + -0.06252581, + 3.89825577, + 3.07132105, + 2.90453327, + 4.82826614, + 1.81737049, + 2.90925071, + 0.26484542, + 3.97462284, + 3.8837919, + 0.21497906, + 0.82417192 + ], + "name": "C4H8S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCSC1", + "canonical_isomeric_smiles": "C1CCSC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]", + "molecular_formula": "C4H8S", + "standard_inchi": "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2", + "inchi_key": "RAOIDOHSFRTOEL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8S/c1-2-4-5-3-1/h1-4H2", + "fixed_hydrogen_inchi_key": "RAOIDOHSFRTOEL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RAOIDOHSFRTOEL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:6])([H:7])[C:4]([H:10])([H:11])[C:5]([H:12])([H:13])[C:3]1([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCSCC1": { + "index": "C1CCSCC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.01649185, + 3.61885699, + 1.34006924, + 1.25113983, + 0.84567174, + 2.95079487, + 0.22202115, + 2.61269087, + -1.92975014, + -0.12160477, + -1.53795617, + 2.05141711, + -1.11167866, + 0.08395129, + -2.40040134, + 0.13287356, + -1.9847147, + -0.82038227, + 3.26197425, + 0.70542634, + 2.48069153, + 1.13944614, + 0.98516934, + 5.0085079, + 2.28746617, + 2.39376097, + -2.31963311, + -0.5852049, + 4.10070223, + -3.10318793, + 0.63754953, + -3.23945011, + 3.02830902, + -2.1446909, + -1.33814473, + 2.56004436, + -3.08600074, + 0.1881238, + -1.93562841, + -0.98469131, + -0.46719408, + -4.37891788, + -0.66609792, + -3.83393991, + -1.35998291, + 2.13147955, + -2.0505827, + -1.27089784 + ], + "name": "C5H10S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCSCC1", + "canonical_isomeric_smiles": "C1CCSCC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]", + "molecular_formula": "C5H10S", + "standard_inchi": "InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2", + "inchi_key": "YPWFISCTZQNZAU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10S/c1-2-4-6-5-3-1/h1-5H2", + "fixed_hydrogen_inchi_key": "YPWFISCTZQNZAU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YPWFISCTZQNZAU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:2]([H:7])([H:8])[C:4]([H:11])([H:12])[C:6]([H:15])([H:16])[C:5]([H:13])([H:14])[C:3]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "c1cncnc1": { + "index": "c1cncnc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.07903932, + 2.31590169, + -0.95516851, + 0.73757769, + -0.63348578, + 2.48999372, + 1.29737935, + 1.62457856, + 1.44409182, + 0.10752184, + 0.58593546, + -2.54252692, + -0.08275533, + -2.31884308, + 0.89680683, + -0.46722767, + -1.80362062, + -1.67071141, + 2.02419265, + 3.02816124, + 2.75913943, + -0.09652056, + 1.12587852, + -4.54451014, + -0.54096422, + -4.18129091, + 1.61377402, + -1.19414849, + -3.25726154, + -2.95033801 + ], + "name": "C4H4N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[n:2][c:5]([H:9])[c:6]([H:10])[c:4]1[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[n:2][c:5]([H:9])[c:6]([H:10])[c:4]1[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "c1cncnc1", + "canonical_isomeric_smiles": "c1cncnc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[c]([H])[n]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[c]([H])[n]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[n:2][c:5]([H:9])[c:6]([H:10])[c:4]1[H:8]", + "molecular_formula": "C4H4N2", + "standard_inchi": "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H", + "inchi_key": "CZPWVGJYEJSRLH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H", + "fixed_hydrogen_inchi_key": "CZPWVGJYEJSRLH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CZPWVGJYEJSRLH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[n:2][c:5]([H:9])[c:6]([H:10])[c:4]1[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "C1COCOC1": { + "index": "C1COCOC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.05311368, + -0.96934786, + -2.50100619, + 0.50004042, + -1.22720199, + 1.88172939, + 2.19697945, + -1.77879116, + -0.1560778, + 0.42440805, + 1.66731328, + -2.5351695, + -0.18986989, + 1.37213042, + 2.07597118, + -1.31429734, + 2.31124418, + -0.39383136, + 2.40269439, + -3.82366026, + -0.19655332, + 4.05859647, + -0.85457137, + 0.06663794, + -0.4573962, + 2.08480751, + -4.3609384, + 2.20595229, + 2.83017001, + -2.38922645, + 1.48148724, + 2.4876029, + 2.48448535, + -1.50817937, + 1.58354904, + 3.63265496, + -1.64252053, + 4.33226341, + -0.36707885, + -3.15871883, + 1.3706622, + -0.66941534 + ], + "name": "C4H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[O:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[O:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1COCOC1", + "canonical_isomeric_smiles": "C1COCOC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[O:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]", + "molecular_formula": "C4H8O2", + "standard_inchi": "InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2", + "inchi_key": "VDFVNEFVBPFDSB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2", + "fixed_hydrogen_inchi_key": "VDFVNEFVBPFDSB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VDFVNEFVBPFDSB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[O:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CSCSC1": { + "index": "C1CSCSC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.18982136, + 1.73332387, + -3.07523179, + 2.3621768, + 0.49395833, + 2.02838408, + -0.0975096, + 2.171044, + 0.36721847, + -0.34219546, + -1.71855048, + -3.16979505, + 1.6124751, + -2.75324291, + 1.15248595, + 1.53334607, + -3.18417602, + -1.62946338, + -1.91786586, + 1.33509116, + 0.84796209, + -0.0754543, + 4.16062437, + 0.88200708, + -0.20830824, + -2.36203015, + -5.13941849, + -2.28693971, + -2.13940217, + -2.51357124, + 2.98159283, + -3.99182738, + 2.02318951, + -0.29983284, + -3.16524026, + 1.89255871, + 3.45710406, + -2.99439824, + -2.42199262, + 1.09601961, + -5.22183233, + -1.85353051 + ], + "name": "C4H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[S:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[S:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CSCSC1", + "canonical_isomeric_smiles": "C1CSCSC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[S:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]", + "molecular_formula": "C4H8S2", + "standard_inchi": "InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2", + "inchi_key": "WQADWIOXOXRPLN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8S2/c1-2-5-4-6-3-1/h1-4H2", + "fixed_hydrogen_inchi_key": "WQADWIOXOXRPLN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WQADWIOXOXRPLN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[S:2][C:5]([H:11])([H:12])[C:6]([H:13])([H:14])[C:4]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CCSSC1": { + "index": "C1CCSSC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.48436979, + 3.23499218, + 0.90944723, + 1.69452366, + -0.12768523, + -1.00262202, + -0.75686888, + 4.16992679, + 1.51573874, + 0.24960799, + -1.64939012, + 1.72342223, + -2.05863958, + 2.3620092, + 3.34090762, + -2.23676738, + -0.4221509, + 2.4611455, + -1.78279978, + 4.23739783, + -0.28010352, + -0.7816988, + 6.0652086, + 2.29513626, + 1.62379652, + -1.53559756, + 3.30479953, + -0.05459658, + -3.70255827, + 1.36476962, + -0.97219542, + 2.37659517, + 5.13794205, + -3.8989352, + 3.14388416, + 3.66287307, + -3.48244839, + -0.53217751, + 0.80862043, + -3.03764298, + -1.52137721, + 4.01976077 + ], + "name": "C4H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:9])([H:10])[C:6]([H:13])([H:14])[C:5]([H:11])([H:12])[C:3]1([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:9])([H:10])[C:6]([H:13])([H:14])[C:5]([H:11])([H:12])[C:3]1([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CCSSC1", + "canonical_isomeric_smiles": "C1CCSSC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][S][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][S][C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:9])([H:10])[C:6]([H:13])([H:14])[C:5]([H:11])([H:12])[C:3]1([H:7])[H:8]", + "molecular_formula": "C4H8S2", + "standard_inchi": "InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2", + "inchi_key": "CXWGKAYMVASWDQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2", + "fixed_hydrogen_inchi_key": "CXWGKAYMVASWDQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CXWGKAYMVASWDQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:9])([H:10])[C:6]([H:13])([H:14])[C:5]([H:11])([H:12])[C:3]1([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CSSC1": { + "index": "C1CSSC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.69611127, + 3.6405528, + -0.38200031, + 0.88339752, + 0.0199115, + -2.0385315, + -1.20214849, + 3.80151953, + 1.47426814, + -2.16243024, + -0.33953972, + -0.37432594, + -3.23380387, + 2.31087856, + 0.14775718, + -1.70597597, + 5.75295512, + 1.76727183, + -0.883581, + 2.9227592, + 3.3058921, + -1.88564553, + -1.41715504, + 1.35713535, + -3.38466215, + -1.41480893, + -1.59969548, + -4.90846465, + 2.23035431, + 1.33781842, + -3.75802699, + 3.24669016, + -1.60515283 + ], + "name": "C3H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[C:3]1([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[C:3]1([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CSSC1", + "canonical_isomeric_smiles": "C1CSSC1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][S][C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][S][C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[C:3]1([H:6])[H:7]", + "molecular_formula": "C3H6S2", + "standard_inchi": "InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2", + "inchi_key": "MUZIZEZCKKMZRT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6S2/c1-2-4-5-3-1/h1-3H2", + "fixed_hydrogen_inchi_key": "MUZIZEZCKKMZRT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MUZIZEZCKKMZRT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[S:2][C:4]([H:8])([H:9])[C:5]([H:10])([H:11])[C:3]1([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "c1c[nH]cn1": { + "index": "c1c[nH]cn1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "N", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.86521202, + 1.18488189, + 1.27714533, + 0.10290668, + -0.93208868, + 2.12588895, + -0.62402843, + 1.13728296, + -1.31897727, + 0.56403561, + -1.0327258, + -2.06649552, + 0.9784383, + -2.36864124, + 0.14326141, + 0.25703667, + -1.4313639, + 4.08257632, + -1.12702448, + 2.71187628, + -2.59150305, + 1.12491829, + -1.61588539, + -3.90601868, + 2.05479057, + -3.96858643, + 0.33176245 + ], + "name": "C3H4N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:6])[N:5]([H:9])[C:4]([H:8])=[C:3]1[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:6])[N:5]([H:9])[C:4]([H:8])=[C:3]1[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "c1c[nH]cn1", + "canonical_isomeric_smiles": "c1c[nH]cn1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:6])[N:5]([H:9])[C:4]([H:8])=[C:3]1[H:7]", + "molecular_formula": "C3H4N2", + "standard_inchi": "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)", + "inchi_key": "RAXXELZNTBOGNW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "RAXXELZNTBOGNW-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RAXXELZNTBOGNW-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:6])[N:5]([H:9])[C:4]([H:8])=[C:3]1[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "C1COCO1": { + "index": "C1COCO1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.28844401, + 1.86556313, + 1.09711365, + 0.70236263, + -1.58172816, + -1.62799201, + 2.10421905, + 0.66998174, + -1.20501238, + -0.69101248, + 0.21662239, + 2.10077282, + -1.47764802, + -1.49775273, + -0.04915631, + 4.14040568, + 0.1565621, + -1.15771397, + 1.86453284, + 1.99148212, + -2.78976483, + -2.27671142, + 1.38166746, + 2.70800789, + 0.05702543, + -0.86194084, + 3.71138762, + -2.02859831, + -3.41091501, + 0.59995379, + -2.99169181, + -0.65929372, + -1.23312464 + ], + "name": "C3H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:6])([H:7])[O:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:6])([H:7])[O:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "C1COCO1", + "canonical_isomeric_smiles": "C1COCO1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:6])([H:7])[O:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]", + "molecular_formula": "C3H6O2", + "standard_inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2", + "inchi_key": "WNXJIVFYUVYPPR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2/c1-2-5-3-4-1/h1-3H2", + "fixed_hydrogen_inchi_key": "WNXJIVFYUVYPPR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WNXJIVFYUVYPPR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:6])([H:7])[O:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CSCS1": { + "index": "C1CSCS1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.0409266, + 0.83314651, + -0.92857752, + 2.66631303, + -1.60408616, + 1.03215451, + -0.63939165, + -2.14047222, + 0.15679013, + 0.61057417, + 2.86333063, + -0.06599087, + 2.98612937, + 1.41435692, + -0.5254944, + -0.78243921, + -3.64146764, + -1.30645503, + -1.67283506, + -2.74440929, + 1.83549111, + 0.57733865, + 4.6078366, + -1.28024622, + 0.50779093, + 3.47114149, + 1.87600678, + 4.61579009, + 2.50535711, + 0.19511679, + 3.28753168, + 1.11282024, + -2.53916021 + ], + "name": "C3H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:6])([H:7])[S:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:6])([H:7])[S:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CSCS1", + "canonical_isomeric_smiles": "C1CSCS1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:6])([H:7])[S:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]", + "molecular_formula": "C3H6S2", + "standard_inchi": "InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2", + "inchi_key": "IMLSAISZLJGWPP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6S2/c1-2-5-3-4-1/h1-3H2", + "fixed_hydrogen_inchi_key": "IMLSAISZLJGWPP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IMLSAISZLJGWPP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:6])([H:7])[S:2][C:5]([H:10])([H:11])[C:4]1([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C=C": { + "index": "C=C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.13908417, + 0.60995647, + 1.06297128, + 0.04137267, + -0.7244828, + -1.13372365, + 0.60039178, + -0.34074718, + 2.80029747, + -0.31678533, + 2.58577954, + 1.14850865, + 0.56748324, + -2.65220801, + -1.11925245, + -0.5339606, + 0.13123175, + -2.92793755 + ], + "name": "C2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([H:5])[H:6])([H:3])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([H:5])[H:6])([H:3])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "C=C", + "canonical_isomeric_smiles": "C=C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([H:5])[H:6])([H:3])[H:4]", + "molecular_formula": "C2H4", + "standard_inchi": "InChI=1S/C2H4/c1-2/h1-2H2", + "inchi_key": "VGGSQFUCUMXWEO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4/c1-2/h1-2H2", + "fixed_hydrogen_inchi_key": "VGGSQFUCUMXWEO-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VGGSQFUCUMXWEO-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([H:5])[H:6])([H:3])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "C=O": { + "index": "C=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "H", + "H" + ], + "geometry": [ + 1.05654335, + 0.45724839, + 0.8610358, + 1.18551828, + -0.81991933, + -1.03103952, + 2.45035177, + -0.33548312, + -2.60442358, + 0.00253168, + -2.49413199, + -1.38138665 + ], + "name": "CH2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([H:3])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([H:3])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "C=O", + "canonical_isomeric_smiles": "C=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([H:3])[H:4]", + "molecular_formula": "CH2O", + "standard_inchi": "InChI=1S/CH2O/c1-2/h1H2", + "inchi_key": "WSFSSNUMVMOOMR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2O/c1-2/h1H2", + "fixed_hydrogen_inchi_key": "WSFSSNUMVMOOMR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WSFSSNUMVMOOMR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([H:3])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "C[N+](C)(C)C": { + "index": "C[N+](C)(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.11011493, + -2.15020198, + -1.39198496, + -0.20290107, + 2.34251318, + -1.57342764, + 2.67056483, + -0.53628784, + 0.56586696, + -1.38130905, + 0.40191289, + 2.35611606, + -0.02288673, + 0.00277129, + -0.01188606, + -2.98648688, + -1.67853255, + -2.08429772, + 0.04575666, + -2.67646968, + -3.05533253, + -1.2687092, + -3.76084155, + -0.1700131, + -2.17206021, + 2.88208573, + -1.76624943, + 0.89954964, + 3.8687225, + -0.67493706, + 0.60499366, + 2.02318591, + -3.46347816, + 2.89874984, + -2.221101, + 1.73905313, + 3.63386085, + 1.02277854, + 1.56445851, + 3.75015483, + -0.92835185, + -1.13917998, + -3.34258252, + 0.90622476, + 1.9749712, + -1.3287834, + -1.29157361, + 3.48842443, + -0.55388109, + 1.98261628, + 3.42635566 + ], + "name": "C4H12N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 2, + 13, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 3, + 15, + 1.0 + ], + [ + 3, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "C[N+](C)(C)C", + "canonical_isomeric_smiles": "C[N+](C)(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]", + "molecular_formula": "C4H12N", + "standard_inchi": "InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1", + "inchi_key": "QEMXHQIAXOOASZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1", + "fixed_hydrogen_inchi_key": "QEMXHQIAXOOASZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QEMXHQIAXOOASZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "C[NH+](C)C": { + "index": "C[NH+](C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.12301157, + 0.34698696, + -2.77200905, + 2.19976517, + 0.64217106, + 1.19482138, + -2.2832583, + -0.47401666, + 1.2701229, + 0.13084978, + -0.64586881, + -0.18217584, + -0.74638349, + 2.31921613, + -2.78445966, + -1.52011388, + -0.73548186, + -3.83662021, + 1.65625272, + 0.24200525, + -3.83197913, + 3.9731027, + 0.40601432, + 0.17152726, + 2.36550296, + -0.02374797, + 3.15585223, + 1.95990404, + 2.67757577, + 1.27090235, + -2.84339533, + 1.45950195, + 1.70225074, + -3.83895493, + -1.37666967, + 0.22793986, + -2.04798057, + -1.40096591, + 3.09097702, + 0.57391692, + -2.52936692, + -0.3001984 + ], + "name": "C3H10N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "C[NH+](C)C", + "canonical_isomeric_smiles": "C[NH+](C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]", + "molecular_formula": "C3H10N", + "standard_inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1", + "inchi_key": "GETQZCLCWQTVFV-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C3H9N/c1-4(2)3/h1-3H3/p+1/fC3H10N/h4H/q+1", + "fixed_hydrogen_inchi_key": "GETQZCLCWQTVFV-ATZLMRTINA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "GETQZCLCWQTVFV-ATZLMRTINA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "C[NH2+]C": { + "index": "C[NH2+]C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.57874148, + -1.1030221, + -2.04740364, + -0.13122871, + 2.11358973, + 1.33221206, + 0.59008115, + -0.47771182, + 0.42207107, + 0.38642217, + 0.01084347, + -3.46825755, + -0.21463573, + -3.04948918, + -2.56921995, + -2.56605892, + -0.61534433, + -2.04761833, + 0.54236261, + 2.40108076, + 3.31969795, + 0.77946876, + 3.53331952, + 0.13993098, + -2.19220862, + 2.33734159, + 1.2367405, + 2.55193499, + -0.60906755, + 0.25564888, + -0.04518028, + -1.7998651, + 1.7014615 + ], + "name": "C2H8N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "C[NH2+]C", + "canonical_isomeric_smiles": "C[NH2+]C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]", + "molecular_formula": "C2H8N", + "standard_inchi": "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1", + "inchi_key": "ROSDSFDQCJNGOL-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C2H7N/c1-3-2/h3H,1-2H3/p+1/fC2H8N/h3H/q+1", + "fixed_hydrogen_inchi_key": "ROSDSFDQCJNGOL-SRKGQADONA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "ROSDSFDQCJNGOL-SRKGQADONA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "C[NH3+]": { + "index": "C[NH3+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.3091832, + 0.09066099, + 0.52292251, + -1.32883195, + 0.13693881, + -0.52998718, + 2.08032413, + -1.79219929, + 0.36817213, + 2.59973858, + 1.35027511, + -0.58645319, + 1.25681288, + 0.69494372, + 2.47224853, + -1.34903375, + -0.46283524, + -2.38293255, + -2.45921514, + -0.95962936, + 0.53121385, + -2.05365114, + 1.93079991, + -0.46495016 + ], + "name": "CH6N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "C[NH3+]", + "canonical_isomeric_smiles": "C[NH3+]", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]", + "molecular_formula": "CH6N", + "standard_inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3/p+1", + "inchi_key": "BAVYZALUXZFZLV-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/CH5N/c1-2/h2H2,1H3/p+1/fCH6N/h2H/q+1", + "fixed_hydrogen_inchi_key": "BAVYZALUXZFZLV-ULURARQKNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "BAVYZALUXZFZLV-ULURARQKNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N+:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CBr": { + "index": "CBr", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 2.06481116, + 0.03369415, + -0.14661759, + 5.47173658, + -0.35715972, + 1.19819822, + 6.7049368, + 1.12875672, + 0.59877286, + 6.28133633, + -2.09869941, + 0.46340423, + 5.36236388, + -0.4580643, + 3.28281447 + ], + "name": "BrCH3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:2]([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:2]([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CBr", + "canonical_isomeric_smiles": "CBr", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:2]([H:3])([H:4])[H:5]", + "molecular_formula": "CH3Br", + "standard_inchi": "InChI=1S/CH3Br/c1-2/h1H3", + "inchi_key": "GZUXJHMPEANEGY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH3Br/c1-2/h1H3", + "fixed_hydrogen_inchi_key": "GZUXJHMPEANEGY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GZUXJHMPEANEGY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:2]([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CC": { + "index": "CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.34202009, + -0.99350861, + -0.96888166, + -0.29899741, + 1.07067764, + 0.89726785, + 2.36135816, + -0.93952663, + -1.4164862, + -0.20307411, + -2.84415946, + -0.19933428, + -0.70892979, + -0.66601305, + -2.75650442, + 0.31501175, + 2.89859035, + 0.1897648, + -2.33931296, + 1.11965873, + 1.2974208, + 0.71110885, + 0.81534775, + 2.69072675 + ], + "name": "C2H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CC", + "canonical_isomeric_smiles": "CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]", + "molecular_formula": "C2H6", + "standard_inchi": "InChI=1S/C2H6/c1-2/h1-2H3", + "inchi_key": "OTMSDBZUPAUEDD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6/c1-2/h1-2H3", + "fixed_hydrogen_inchi_key": "OTMSDBZUPAUEDD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OTMSDBZUPAUEDD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([H:6])([H:7])[H:8])([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "C#CC": { + "index": "C#CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.14863809, + 0.62156946, + -0.09967595, + 0.94662627, + -0.01343825, + 0.06204302, + -1.71467263, + -0.58097968, + 0.28846996, + 5.11946652, + 1.08868979, + -0.14651571, + -2.8031519, + 1.10505069, + 0.7039623, + -2.36860226, + -1.37270419, + -1.4742259, + -2.14533609, + -1.94927544, + 1.73900154 + ], + "name": "C3H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:3]([H:5])([H:6])[H:7])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "C#CC", + "canonical_isomeric_smiles": "C#CC", + "canonical_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:3]([H:5])([H:6])[H:7])[H:4]", + "molecular_formula": "C3H4", + "standard_inchi": "InChI=1S/C3H4/c1-3-2/h1H,2H3", + "inchi_key": "MWWATHDPGQKSAR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H4/c1-3-2/h1H,2H3", + "fixed_hydrogen_inchi_key": "MWWATHDPGQKSAR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MWWATHDPGQKSAR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CC#CC": { + "index": "CC#CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.45488311, + -0.09400455, + 1.09774013, + 0.60257935, + 0.31340099, + -0.8732835, + -1.65375872, + -0.70550215, + 3.50101065, + 1.69826533, + 0.67179766, + -3.40137357, + -3.13604286, + 0.73005025, + 3.87833805, + -2.57173625, + -2.5562395, + 3.37890395, + -0.21193361, + -0.70061485, + 4.99383948, + 1.48103477, + -0.99292695, + -4.60511305, + 3.72773838, + 1.07499477, + -3.26872905, + 0.67939127, + 2.20345605, + -4.39996873 + ], + "name": "C4H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CC#CC", + "canonical_isomeric_smiles": "CC#CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]", + "molecular_formula": "C4H6", + "standard_inchi": "InChI=1S/C4H6/c1-3-4-2/h1-2H3", + "inchi_key": "XNMQEEKYCVKGBD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6/c1-3-4-2/h1-2H3", + "fixed_hydrogen_inchi_key": "XNMQEEKYCVKGBD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XNMQEEKYCVKGBD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CC#N": { + "index": "CC#N", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + -0.32596401, + 1.07469865, + 1.49219502, + 1.14168231, + 0.14355097, + 0.15575707, + 3.08404131, + -1.06105185, + -1.39317282, + 2.33318936, + -2.52857824, + -2.6492655, + 4.00935001, + 0.42952448, + -2.50992857, + 4.50204529, + -1.85318213, + -0.14381476 + ], + "name": "C2H3N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:3]([H:4])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:3]([H:4])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CC#N", + "canonical_isomeric_smiles": "CC#N", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:3]([H:4])([H:5])[H:6]", + "molecular_formula": "C2H3N", + "standard_inchi": "InChI=1S/C2H3N/c1-2-3/h1H3", + "inchi_key": "WEVYAHXRMPXWCK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H3N/c1-2-3/h1H3", + "fixed_hydrogen_inchi_key": "WEVYAHXRMPXWCK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WEVYAHXRMPXWCK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:3]([H:4])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(C)=C(C)C": { + "index": "CC(C)=C(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.2227283, + -0.10846527, + -0.55194279, + -1.16926619, + 0.36274243, + 0.39079888, + 3.49590484, + 1.44998766, + 0.24544787, + 1.67067165, + -2.3185054, + -2.37654584, + -3.37200857, + -1.42082485, + -0.06483154, + -1.6931228, + 2.59749869, + 2.15386312, + 3.17543273, + 3.46833932, + 0.38309345, + 5.04089989, + 1.18116995, + -1.1583774, + 4.11715256, + 0.73446414, + 2.05579934, + 1.2969992, + -1.70319148, + -4.30499818, + 0.5412394, + -3.99666805, + -1.96896452, + 3.62526984, + -2.90597547, + -2.28464418, + -3.17825022, + -3.13585025, + 1.04837934, + -5.20795732, + -0.51004783, + 0.53402345, + -3.49861645, + -1.92183653, + -2.08048993, + -1.15233862, + 4.30206287, + 1.16586851, + -0.66950433, + 2.56567776, + 3.93692567, + -3.73146844, + 2.77129583, + 2.57805673 + ], + "name": "C6H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:13])([H:14])[H:15])[C:6]([H:16])([H:17])[H:18])([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:13])([H:14])[H:15])[C:6]([H:16])([H:17])[H:18])([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(C)=C(C)C", + "canonical_isomeric_smiles": "CC(C)=C(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:13])([H:14])[H:15])[C:6]([H:16])([H:17])[H:18])([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12]", + "molecular_formula": "C6H12", + "standard_inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3", + "inchi_key": "WGLLSSPDPJPLOR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H12/c1-5(2)6(3)4/h1-4H3", + "fixed_hydrogen_inchi_key": "WGLLSSPDPJPLOR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WGLLSSPDPJPLOR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:13])([H:14])[H:15])[C:6]([H:16])([H:17])[H:18])([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "C=C(C)C": { + "index": "C=C(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.63378798, + -0.29697657, + 2.29067406, + 0.06691873, + 0.19362069, + -0.21029602, + -0.45516079, + 2.83738144, + -1.04190624, + -0.06087398, + -1.90387597, + -2.12064708, + 1.10339437, + -2.22457898, + 2.89945922, + 0.53149617, + 1.14213117, + 3.74805979, + -0.0109979, + 4.24147031, + 0.37477567, + 0.79048478, + 3.18251193, + -2.64414662, + -2.42350983, + 3.01077716, + -1.59597419, + -1.67942181, + -3.05115665, + -1.6476384, + 1.54948361, + -3.14817155, + -2.04027331, + -0.25900727, + -1.10184629, + -4.00387408 + ], + "name": "C4H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "C=C(C)C", + "canonical_isomeric_smiles": "C=C(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[C]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[C]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12])([H:5])[H:6]", + "molecular_formula": "C4H8", + "standard_inchi": "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3", + "inchi_key": "VQTUBCCKSQIDNK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3", + "fixed_hydrogen_inchi_key": "VQTUBCCKSQIDNK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VQTUBCCKSQIDNK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[C:4]([H:10])([H:11])[H:12])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(C)=O": { + "index": "CC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.67886719, + -0.50586924, + 0.14760896, + 0.06021391, + 0.87127096, + -0.71635625, + 0.09310165, + 3.69627406, + 0.03243274, + -2.02106361, + -0.14033004, + -2.42807026, + 0.36638383, + 4.8918305, + -1.59289787, + 1.74997864, + 3.99537994, + 1.33184835, + -1.72147722, + 4.21807077, + 0.92908444, + -3.86223914, + -0.26433098, + -1.42900304, + -2.25998152, + 1.10845073, + -4.04083325, + -1.49561737, + -1.97590518, + -3.11895546 + ], + "name": "C3H6O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[C:4]([H:8])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[C:4]([H:8])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(C)=O", + "canonical_isomeric_smiles": "CC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[C:4]([H:8])([H:9])[H:10]", + "molecular_formula": "C3H6O", + "standard_inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3", + "inchi_key": "CSCPPACGZOOCGX-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O/c1-3(2)4/h1-2H3", + "fixed_hydrogen_inchi_key": "CSCPPACGZOOCGX-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CSCPPACGZOOCGX-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[C:4]([H:8])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(N)=O": { + "index": "CC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.21726167, + 0.46014284, + 1.94883188, + 0.37094014, + 0.65856338, + 0.65841228, + -1.90076765, + -0.26539759, + 1.46467669, + 0.4311837, + 2.06635811, + -1.82436713, + -3.49293169, + 0.03679438, + 0.51221608, + -1.91792984, + -1.06415374, + 3.20842935, + 0.40906812, + 0.7008849, + -3.38929151, + -1.22011277, + 3.24577577, + -2.06765343, + 2.17047249, + 3.19797354, + -1.93492736 + ], + "name": "C2H5NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[C:4]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[C:4]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(N)=O", + "canonical_isomeric_smiles": "CC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[C:4]([H:7])([H:8])[H:9]", + "molecular_formula": "C2H5NO", + "standard_inchi": "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)", + "inchi_key": "DLFVBJFMPXGRIB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2", + "fixed_hydrogen_inchi_key": "DLFVBJFMPXGRIB-ZZOWFUDINA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DLFVBJFMPXGRIB-ZZOWFUDINA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[C:4]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(=O)N(C)C": { + "index": "CC(=O)N(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.0990341, + 0.42381217, + -2.6863247, + 1.35970526, + 0.54106047, + -0.40579029, + -0.76239584, + 0.7588648, + 1.16875122, + 4.00730183, + 0.30055391, + 0.7114168, + -0.60665679, + 0.47598583, + 3.91541436, + -3.2921901, + 0.98848716, + 0.0100042, + 4.10124694, + -1.49364127, + 1.74426549, + 4.47403801, + 1.7978578, + 2.02327466, + 5.30691025, + 0.38039046, + -0.88257634, + -0.37688498, + -1.50344019, + 4.42460412, + 0.94912455, + 1.54749659, + 4.74166538, + -2.34159046, + 1.19209388, + 4.82842609, + -4.69765967, + 1.47085019, + 1.3987276, + -3.37197929, + 2.44659602, + -1.48560883, + -3.81072373, + -0.73997465, + -0.92654843 + ], + "name": "C4H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15])[C:4]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15])[C:4]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(=O)N(C)C", + "canonical_isomeric_smiles": "CC(=O)N(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15])[C:4]([H:7])([H:8])[H:9]", + "molecular_formula": "C4H9NO", + "standard_inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3", + "inchi_key": "FXHOOIRPVKKKFG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3", + "fixed_hydrogen_inchi_key": "FXHOOIRPVKKKFG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FXHOOIRPVKKKFG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[C:6]([H:13])([H:14])[H:15])[C:4]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(=O)O": { + "index": "CC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.33940633, + 0.81029804, + -1.82428525, + 1.90269914, + 3.03973576, + 1.12292823, + 0.82121268, + 0.90259516, + 0.18182935, + 1.142775, + -1.48412946, + 1.77503676, + 1.54345959, + 4.30465126, + -0.13197916, + 1.12487098, + -0.94927717, + 3.77853832, + -0.36319735, + -2.83263404, + 1.31291372, + 2.89684989, + -2.41312903, + 1.28025173 + ], + "name": "C2H4O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:5])[C:4]([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:5])[C:4]([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(=O)O", + "canonical_isomeric_smiles": "CC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:5])[C:4]([H:6])([H:7])[H:8]", + "molecular_formula": "C2H4O2", + "standard_inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)", + "inchi_key": "QTBSBXVTEAMEQO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H", + "fixed_hydrogen_inchi_key": "QTBSBXVTEAMEQO-TULZNQERNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QTBSBXVTEAMEQO-TULZNQERNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:5])[C:4]([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(Br)Br": { + "index": "CC(Br)Br", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "Br", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.24891675, + 2.40428099, + 1.65639014, + 2.35991687, + -0.980607, + -3.22475421, + -1.53144083, + 1.70185133, + -0.63564198, + 1.18934094, + 1.99033053, + -1.38744154, + -2.66104772, + 0.93475518, + -2.20861187, + -2.29850477, + 3.5034222, + -0.11869558, + -1.80276087, + 0.35550459, + 0.87954558, + 1.3958449, + 3.62680778, + -2.63083637 + ], + "name": "Br2C2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(Br)Br", + "canonical_isomeric_smiles": "CC(Br)Br", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([Br])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([C:3]([H:5])([H:6])[H:7])[H:8]", + "molecular_formula": "C2H4Br2", + "standard_inchi": "InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3", + "inchi_key": "APQIUTYORBAGEZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4Br2/c1-2(3)4/h2H,1H3", + "fixed_hydrogen_inchi_key": "APQIUTYORBAGEZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "APQIUTYORBAGEZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:4]([Br:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(C)(C)C": { + "index": "CC(C)(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.10724912, + 0.3383745, + 2.66360773, + -1.28557099, + 2.52163511, + -0.83734554, + -2.00325579, + -2.01430542, + 0.04135683, + 2.05719986, + -0.78142723, + -1.93419432, + 0.01321868, + 0.0661576, + -0.0241044, + 1.72232752, + -1.5345265, + 3.35851247, + 2.70552223, + 1.68071601, + 2.76157621, + -0.38249805, + 1.00226812, + 3.93265179, + -2.41972863, + 3.36190914, + 0.68138973, + 0.11566126, + 3.89388368, + -1.53507245, + -2.63597552, + 2.15807594, + -2.39678638, + -3.5959143, + -1.39174865, + 1.21504413, + -2.71687711, + -2.51699539, + -1.82346108, + -1.27272052, + -3.77199008, + 0.88122842, + 2.84389589, + -2.60179442, + -1.36702055, + 1.36056986, + -0.95954917, + -3.84619295, + 3.58362544, + 0.56181751, + -1.99675689 + ], + "name": "C5H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 2, + 13, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 3, + 15, + 1.0 + ], + [ + 3, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(C)(C)C", + "canonical_isomeric_smiles": "CC(C)(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]", + "molecular_formula": "C5H12", + "standard_inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3", + "inchi_key": "CRSOQBOWXPBRES-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12/c1-5(2,3)4/h1-4H3", + "fixed_hydrogen_inchi_key": "CRSOQBOWXPBRES-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CRSOQBOWXPBRES-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[C:4]([H:15])([H:16])[H:17])([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(C)C": { + "index": "CC(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.57025297, + 2.50676957, + -1.18945256, + -1.69032232, + -2.1075853, + -0.413818, + 2.45726765, + -0.39439235, + 0.98419368, + -0.30475234, + 0.23054819, + 0.57689565, + -2.52065494, + 3.23622443, + -1.09931051, + -0.10496721, + 1.9471973, + -3.1474214, + 0.71235394, + 3.97886248, + -0.48896853, + -1.39513484, + -3.67399276, + 0.88094137, + -3.75324963, + -1.77239893, + -0.6697871, + -0.90577894, + -2.62237039, + -2.26282424, + 3.51213981, + 1.16283015, + 1.76905948, + 2.70882383, + -2.03612198, + 2.26853243, + 3.32302996, + -0.97658836, + -0.76846046, + -1.17273506, + 0.75575609, + 2.38442115 + ], + "name": "C4H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(C)C", + "canonical_isomeric_smiles": "CC(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]", + "molecular_formula": "C4H10", + "standard_inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3", + "inchi_key": "NNPPMTNAJDCUHE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3", + "fixed_hydrogen_inchi_key": "NNPPMTNAJDCUHE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NNPPMTNAJDCUHE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:2]([H:8])([H:9])[H:10])([C:3]([H:11])([H:12])[H:13])[H:14])([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(Cl)(Cl)Cl": { + "index": "CC(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + -3.41175933, + 2.06061793, + 1.78657355, + -2.4872927, + 0.35965687, + -3.21466919, + 1.19714079, + -0.75661516, + 0.66933768, + -3.39659508, + -2.97624913, + 0.47119602, + -2.09228139, + -0.48100069, + 0.00557666, + -2.54753451, + -4.44370051, + -0.67542489, + -5.40647232, + -2.8922595, + 0.04021244, + -3.21946052, + -3.43093186, + 2.4505784 + ], + "name": "C2Cl3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:4]([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:4]([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "CC(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:4]([H:6])([H:7])[H:8]", + "molecular_formula": "C2H3Cl3", + "standard_inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", + "inchi_key": "UOCLXMDMGBRAIB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3", + "fixed_hydrogen_inchi_key": "UOCLXMDMGBRAIB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UOCLXMDMGBRAIB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:4]([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(Cl)Cl": { + "index": "CC(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.25772708, + 2.21247147, + -2.58315241, + 1.58586541, + -0.78268994, + 1.88334775, + 4.49265592, + -0.70704054, + -2.30150833, + 2.83616294, + 1.02182282, + -0.68025733, + 3.4137602, + -2.26460367, + -3.12644804, + 6.01723268, + -1.38589301, + -1.09651386, + 5.29603543, + 0.47213088, + -3.80944418, + 3.87192092, + 2.62519058, + 0.11377854 + ], + "name": "C2Cl2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(Cl)Cl", + "canonical_isomeric_smiles": "CC(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:3]([H:5])([H:6])[H:7])[H:8]", + "molecular_formula": "C2H4Cl2", + "standard_inchi": "InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3", + "inchi_key": "SCYULBFZEHDVBN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3", + "fixed_hydrogen_inchi_key": "SCYULBFZEHDVBN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SCYULBFZEHDVBN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(F)(F)F": { + "index": "CC(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + -0.28305862, + -1.7722855, + 0.12438668, + 0.63054366, + 2.10822192, + 1.33664982, + 1.7263046, + 0.71015724, + -2.42395339, + 3.99573362, + -0.78942402, + 1.05824821, + 1.44884654, + 0.07644727, + 0.03338399, + 5.49126414, + 0.33657707, + 0.15894391, + 4.21587481, + -2.77006607, + 0.51711554, + 4.05934348, + -0.59742054, + 3.1294498 + ], + "name": "C2F3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:4]([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:4]([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(F)(F)F", + "canonical_isomeric_smiles": "CC(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:4]([H:6])([H:7])[H:8]", + "molecular_formula": "C2H3F3", + "standard_inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3", + "inchi_key": "UJPMYEOUBPIPHQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H3F3/c1-2(3,4)5/h1H3", + "fixed_hydrogen_inchi_key": "UJPMYEOUBPIPHQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UJPMYEOUBPIPHQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:4]([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(F)F": { + "index": "CC(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.97603971, + -0.35318537, + -0.44086925, + -3.03226549, + -1.63486835, + -0.01085489, + -2.37203813, + 2.63094676, + -0.52419795, + -1.47640497, + 0.0031822, + -1.22960137, + -4.31292553, + 2.89688075, + -1.09779273, + -1.17137846, + 4.05620903, + -1.47049178, + -2.1640619, + 2.88345291, + 1.54567841, + -1.56335727, + -0.34134875, + -3.26458358 + ], + "name": "C2F2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(F)F", + "canonical_isomeric_smiles": "CC(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:3]([H:5])([H:6])[H:7])[H:8]", + "molecular_formula": "C2H4F2", + "standard_inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3", + "inchi_key": "NPNPZTNLOVBDOC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4F2/c1-2(3)4/h2H,1H3", + "fixed_hydrogen_inchi_key": "NPNPZTNLOVBDOC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NPNPZTNLOVBDOC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(I)I": { + "index": "CC(I)I", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "I", + "I", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.84223285, + 1.70241283, + 2.29375827, + 3.5567434, + -0.52350343, + -3.76903135, + 2.322636, + -3.71961053, + 0.84340645, + 3.67347103, + -1.26144235, + 0.23621398, + 2.5281901, + -4.16077125, + 2.85091629, + 0.31829401, + -3.55274638, + 0.36689903, + 3.1026448, + -5.2311325, + -0.20982188, + 5.63739101, + -1.29814178, + 0.90851877 + ], + "name": "C2H4I2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:4]([I:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:4]([I:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(I)I", + "canonical_isomeric_smiles": "CC(I)I", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([I])[I]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([I])[I]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:4]([I:2])([C:3]([H:5])([H:6])[H:7])[H:8]", + "molecular_formula": "C2H4I2", + "standard_inchi": "InChI=1S/C2H4I2/c1-2(3)4/h2H,1H3", + "inchi_key": "JNVXRQOSRUDXDY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4I2/c1-2(3)4/h2H,1H3", + "fixed_hydrogen_inchi_key": "JNVXRQOSRUDXDY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JNVXRQOSRUDXDY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:4]([I:2])([C:3]([H:5])([H:6])[H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CC(C)O": { + "index": "CC(C)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.57501687, + 2.64706594, + 1.3603527, + -0.62390977, + -1.91130299, + 0.79954745, + 0.22694325, + 0.9194052, + -2.86143023, + 0.52811077, + 0.56587682, + -0.00463425, + -0.05112688, + 4.17993522, + 0.53103763, + 0.37706419, + -3.48025536, + -0.10370654, + -2.61238607, + -2.02477813, + 0.26127512, + -0.38391164, + -2.10496538, + 2.86186568, + 1.36348208, + 2.56202091, + -3.43268853, + 1.0634679, + -0.70776913, + -3.8593998, + -1.74577201, + 1.1342491, + -3.4570322, + 2.52090207, + 0.5378558, + 0.40316372 + ], + "name": "C3H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[H:12])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[H:12])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CC(C)O", + "canonical_isomeric_smiles": "CC(C)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[H:12])[H:5]", + "molecular_formula": "C3H8O", + "standard_inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", + "inchi_key": "KFZMGEQAYNKOFK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3", + "fixed_hydrogen_inchi_key": "KFZMGEQAYNKOFK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KFZMGEQAYNKOFK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[H:12])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1c[nH]c2ccccc12": { + "index": "Cc1c[nH]c2ccccc12", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.75759399, + 1.92261777, + -3.42495311, + -0.54034129, + 2.12106698, + -2.21103017, + -1.33479526, + -1.57406674, + 3.98452088, + 1.06111571, + -2.67290113, + 3.91034617, + -2.05379644, + 0.07303118, + 2.06282808, + 2.68905162, + -2.16592423, + 1.95609851, + -0.40955048, + 0.60642228, + 0.0510249, + 1.94202976, + -0.56868659, + 0.00880823, + 3.27071912, + 0.21406081, + -2.11202318, + -2.64657326, + 3.82436896, + -3.06741482, + 2.29505314, + 3.01508437, + -5.10448813, + -2.57928875, + -1.98375977, + 5.55427522, + 1.62503913, + -4.01875696, + 5.3968446, + -3.95484523, + 0.94291879, + 2.08235631, + 4.52141516, + -3.00954289, + 1.9653374, + 5.01244342, + -0.49480637, + -2.57666094, + -3.11627336, + 5.08464293, + -1.54697756, + -2.11738265, + 4.88437081, + -4.74120492, + -4.35371795, + 2.8103131, + -3.57881654 + ], + "name": "C9H9N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:11])=[C:2]([C:10]([H:17])([H:18])[H:19])[c:7]2[c:5]([H:14])[c:3]([H:12])[c:4]([H:13])[c:6]([H:15])[c:8]2[N:9]1[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 0, + 10, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 8, + 15, + 1.0 + ], + [ + 9, + 16, + 1.0 + ], + [ + 9, + 17, + 1.0 + ], + [ + 9, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:11])=[C:2]([C:10]([H:17])([H:18])[H:19])[c:7]2[c:5]([H:14])[c:3]([H:12])[c:4]([H:13])[c:6]([H:15])[c:8]2[N:9]1[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1c[nH]c2ccccc12", + "canonical_isomeric_smiles": "Cc1c[nH]c2ccccc12", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]2[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]2[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:11])=[C:2]([C:10]([H:17])([H:18])[H:19])[c:7]2[c:5]([H:14])[c:3]([H:12])[c:4]([H:13])[c:6]([H:15])[c:8]2[N:9]1[H:16]", + "molecular_formula": "C9H9N", + "standard_inchi": "InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", + "inchi_key": "ZFRKQXVRDFCRJG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", + "fixed_hydrogen_inchi_key": "ZFRKQXVRDFCRJG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZFRKQXVRDFCRJG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:11])=[C:2]([C:10]([H:17])([H:18])[H:19])[c:7]2[c:5]([H:14])[c:3]([H:12])[c:4]([H:13])[c:6]([H:15])[c:8]2[N:9]1[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1c[nH]c[nH+]1": { + "index": "Cc1c[nH]c[nH+]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "N", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.66987496, + 1.9795109, + 0.72969618, + -0.44644596, + 0.33311327, + -0.9293907, + 2.27709686, + -1.82328785, + 1.41105003, + 2.37524939, + 0.62962877, + 2.18926723, + 0.58206425, + -2.03080261, + -0.35818547, + -2.4107337, + 0.91250695, + -2.89584067, + 0.37634151, + 4.01070886, + 0.79519146, + 3.45772379, + -3.32521443, + 2.14833514, + 3.51874346, + 1.37721505, + 3.56840578, + 0.09859101, + -3.64893769, + -1.30159758, + -4.34895433, + 0.50451704, + -2.27137132, + -2.2872035, + 2.91308463, + -3.49602694, + -2.07798827, + -0.19379229, + -4.6384147 + ], + "name": "C4H7N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:7])=[C:2]([C:6]([H:11])([H:12])[H:13])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:7])=[C:2]([C:6]([H:11])([H:12])[H:13])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1c[nH]c[nH+]1", + "canonical_isomeric_smiles": "Cc1c[nH]c[nH+]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:7])=[C:2]([C:6]([H:11])([H:12])[H:13])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]", + "molecular_formula": "C4H7N2", + "standard_inchi": "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/p+1", + "inchi_key": "XLSZMDLNRCVEIJ-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/p+1/fC4H7N2/h5-6H/q+1", + "fixed_hydrogen_inchi_key": "XLSZMDLNRCVEIJ-ZFRJNSGMNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "XLSZMDLNRCVEIJ-ZFRJNSGMNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:7])=[C:2]([C:6]([H:11])([H:12])[H:13])[N+:5]([H:10])=[C:3]([H:8])[N:4]1[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1c[nH]cn1": { + "index": "Cc1c[nH]cn1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.2954607, + -0.18249778, + -1.92395364, + -1.95582277, + 2.01989489, + -0.95341758, + 0.0759017, + 0.00112102, + 2.14677085, + -0.04188322, + -1.3922438, + 0.01682832, + -1.09921544, + 2.22678936, + 1.47728376, + 0.97791296, + -3.99442478, + -0.25745571, + -2.93200665, + 3.46212878, + -1.97638343, + 0.9226208, + -0.5197425, + 3.93773891, + -1.4434748, + 3.75807813, + 2.55256733, + 2.19702631, + -4.49840713, + 1.35887558, + 2.00669458, + -4.07821053, + -2.05165815, + -0.54071192, + -5.40837002, + -0.35074513 + ], + "name": "C4H6N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:3]([H:8])=[C:4]1[C:6]([H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:3]([H:8])=[C:4]1[C:6]([H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1c[nH]cn1", + "canonical_isomeric_smiles": "Cc1c[nH]cn1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[N][C]([C]([H])([H])[H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[N][C]([C]([H])([H])[H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:3]([H:8])=[C:4]1[C:6]([H:10])([H:11])[H:12]", + "molecular_formula": "C4H6N2", + "standard_inchi": "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)", + "inchi_key": "XLSZMDLNRCVEIJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "XLSZMDLNRCVEIJ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XLSZMDLNRCVEIJ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:3]([H:8])=[C:4]1[C:6]([H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1ccc(O)cc1": { + "index": "Cc1ccc(O)cc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.28406403, + -0.17692882, + 4.66367094, + 2.07616424, + -1.31173993, + 1.7783245, + -1.28894243, + 1.39262586, + 0.40718833, + 3.06339843, + -1.19749278, + -0.65405382, + -0.27280104, + 1.57649913, + -1.99320433, + -0.13679896, + -0.01555194, + 2.32954445, + 1.90182801, + 0.1745654, + -2.61685977, + 3.00952622, + 0.24847472, + -5.23084956, + -0.28905893, + -1.17659387, + 5.81054929, + 2.95420955, + -2.47575963, + 3.21546756, + -3.07165829, + 2.3613282, + 0.82698766, + 4.78141028, + -2.21027708, + -1.06540018, + -1.25058949, + 2.64515292, + -3.45415231, + 4.69184447, + 1.47940999, + -5.2557341, + 1.62712932, + 1.08804731, + -6.5769462, + 3.46171315, + -1.66216478, + -5.85249736 + ], + "name": "C7H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:10])[c:4]([H:12])[c:7]([C:8]([H:14])([H:15])[H:16])[c:5]([H:13])[c:3]1[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 2.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:10])[c:4]([H:12])[c:7]([C:8]([H:14])([H:15])[H:16])[c:5]([H:13])[c:3]1[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1ccc(O)cc1", + "canonical_isomeric_smiles": "Cc1ccc(O)cc1", + "canonical_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:10])[c:4]([H:12])[c:7]([C:8]([H:14])([H:15])[H:16])[c:5]([H:13])[c:3]1[H:11])[H:9]", + "molecular_formula": "C7H8O", + "standard_inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", + "inchi_key": "IWDCLRJOBJJRNH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", + "fixed_hydrogen_inchi_key": "IWDCLRJOBJJRNH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IWDCLRJOBJJRNH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:10])[c:4]([H:12])[c:7]([C:8]([H:14])([H:15])[H:16])[c:5]([H:13])[c:3]1[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CC1CCCC1": { + "index": "CC1CCCC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.64844907, + 1.70746615, + 1.21650322, + 1.80561981, + -0.5509611, + -2.34192364, + 2.91285192, + -0.74402044, + 0.35417823, + -1.06152007, + -0.82875836, + -2.04771317, + 0.90712608, + 0.60448781, + 1.89887401, + -1.64528722, + -0.27302547, + 0.76663699, + -3.19676652, + 3.29150009, + -0.00075789, + -5.46143801, + 0.96076102, + 0.69989145, + -3.77868587, + 2.31886629, + 3.17391709, + 2.59535206, + -1.92356414, + -3.64615917, + 2.14898911, + 1.33484212, + -3.11585796, + 4.80983792, + 0.17438708, + 0.44043653, + 3.16016013, + -2.70621674, + 0.90782994, + -1.67708078, + -2.73026913, + -2.41887732, + -2.06663857, + 0.41482398, + -3.34936054, + 1.01710876, + 0.22303677, + 3.94991175, + 1.11665708, + 2.63725079, + 1.62186188, + -2.13353877, + -2.11229396, + 1.56407341 + ], + "name": "C6H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:6]1([H:18])[C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:5]1([H:16])[H:17])([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:6]1([H:18])[C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:5]1([H:16])[H:17])([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CC1CCCC1", + "canonical_isomeric_smiles": "CC1CCCC1", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:6]1([H:18])[C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:5]1([H:16])[H:17])([H:7])([H:8])[H:9]", + "molecular_formula": "C6H12", + "standard_inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", + "inchi_key": "GDOPTJXRTPNYNR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", + "fixed_hydrogen_inchi_key": "GDOPTJXRTPNYNR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GDOPTJXRTPNYNR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:6]1([H:18])[C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:5]1([H:16])[H:17])([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1ccccc1": { + "index": "Cc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.24183593, + -3.36546687, + -0.96556609, + -2.33027411, + -2.46605442, + 0.40552114, + 1.7061224, + -1.64874426, + -1.60337216, + -2.45378966, + -0.00239812, + 1.21911346, + 1.48457224, + 0.90467623, + -0.87431446, + -0.51501723, + 1.72503225, + 0.61839661, + -0.73989411, + 4.41980311, + 1.48067603, + -0.13736306, + -5.33056931, + -1.49620285, + -3.81226505, + -3.80165695, + 0.94155515, + 3.28605051, + -2.21070398, + -2.73668423, + -4.01863711, + 0.58316342, + 2.38702778, + 2.91395216, + 2.25138105, + -1.4328409, + -1.54915618, + 4.5401038, + 3.41849814, + -2.0597887, + 5.42821611, + 0.23009072, + 1.06796648, + 5.34073453, + 1.48475212 + ], + "name": "C7H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:8])[c:2]([H:9])[c:4]([H:11])[c:6]([C:7]([H:13])([H:14])[H:15])[c:5]([H:12])[c:3]1[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:8])[c:2]([H:9])[c:4]([H:11])[c:6]([C:7]([H:13])([H:14])[H:15])[c:5]([H:12])[c:3]1[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1ccccc1", + "canonical_isomeric_smiles": "Cc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:8])[c:2]([H:9])[c:4]([H:11])[c:6]([C:7]([H:13])([H:14])[H:15])[c:5]([H:12])[c:3]1[H:10]", + "molecular_formula": "C7H8", + "standard_inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", + "inchi_key": "YXFVVABEGXRONW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", + "fixed_hydrogen_inchi_key": "YXFVVABEGXRONW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YXFVVABEGXRONW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:8])[c:2]([H:9])[c:4]([H:11])[c:6]([C:7]([H:13])([H:14])[H:15])[c:5]([H:12])[c:3]1[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "Cc1cnc[nH]1": { + "index": "Cc1cnc[nH]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.94057022, + 1.32688401, + -0.76163013, + -1.32936675, + 1.36937409, + 1.63053714, + 0.16785376, + 0.316355, + -1.96722068, + 2.04426717, + -0.22231346, + -0.23096881, + 1.08627914, + 0.49901621, + 2.06532884, + 4.57653809, + -1.26690668, + -0.72865936, + -2.5907227, + 2.00020109, + 3.15980397, + 0.27184273, + 0.00988127, + -3.96284287, + 1.89647553, + 0.21616783, + 3.76281089, + 6.06457648, + 0.10390704, + -0.24523626, + 4.71363512, + -1.7614269, + -2.69519054, + 4.88645278, + -2.98578155, + 0.46826832 + ], + "name": "C4H6N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])=[C:3]1[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])=[C:3]1[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "Cc1cnc[nH]1", + "canonical_isomeric_smiles": "Cc1cnc[nH]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([C]([H])([H])[H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([C]([H])([H])[H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])=[C:3]1[H:8]", + "molecular_formula": "C4H6N2", + "standard_inchi": "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)", + "inchi_key": "XLSZMDLNRCVEIJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h6H", + "fixed_hydrogen_inchi_key": "XLSZMDLNRCVEIJ-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XLSZMDLNRCVEIJ-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:7])[N:5]([H:9])[C:4]([C:6]([H:10])([H:11])[H:12])=[C:3]1[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "C=CC": { + "index": "C=CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.05647614, + 0.14923218, + 2.3917423, + -0.05781868, + 0.81668638, + -0.03523819, + 0.48866999, + -0.90032008, + -2.23210603, + -0.34102877, + 1.58240353, + 3.77213246, + 0.67642009, + -1.75008373, + 2.9388714, + -0.62205222, + 2.70370045, + -0.58996136, + -0.68751591, + -2.56982684, + -2.14159701, + 0.17736931, + 0.11408185, + -4.00375558, + 2.42675151, + -1.49060403, + -2.17950458 + ], + "name": "C3H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[H:6])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[H:6])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "C=CC", + "canonical_isomeric_smiles": "C=CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[H:6])([H:4])[H:5]", + "molecular_formula": "C3H6", + "standard_inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3", + "inchi_key": "QQONPFPTGQHPMA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3", + "fixed_hydrogen_inchi_key": "QQONPFPTGQHPMA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QQONPFPTGQHPMA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:7])([H:8])[H:9])[H:6])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CC=C(C)C": { + "index": "CC=C(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.43013076, + -0.34176589, + -1.03251698, + 0.70332556, + -0.35865832, + 0.48394202, + -2.7894855, + 1.96057986, + -1.97089195, + 1.91808145, + -2.81543964, + 1.24543378, + 1.83577743, + 2.0705599, + 1.42250865, + -2.26446964, + -2.11743964, + -1.60127104, + -4.3897053, + 1.33246988, + -3.12283939, + -1.57850349, + 3.17200363, + -3.14408082, + -3.48778736, + 3.05356324, + -0.37701843, + 1.69583981, + -3.04020839, + 3.2842213, + 0.97783615, + -4.3748963, + 0.32838032, + 3.91038672, + -2.74939458, + 0.73607303, + 1.0549367, + 3.73962287, + 0.5875791, + 1.42049797, + 2.15107762, + 3.3966897, + 3.8220901, + 2.12780512, + 1.05463596 + ], + "name": "C5H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])([C:3]([H:7])([H:8])[H:9])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])([C:3]([H:7])([H:8])[H:9])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CC=C(C)C", + "canonical_isomeric_smiles": "CC=C(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])([C:3]([H:7])([H:8])[H:9])[H:6]", + "molecular_formula": "C5H10", + "standard_inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3", + "inchi_key": "BKOOMYPCSUNDGP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3", + "fixed_hydrogen_inchi_key": "BKOOMYPCSUNDGP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BKOOMYPCSUNDGP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])([C:3]([H:7])([H:8])[H:9])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "C/C=C/C": { + "index": "C/C=C/C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.89400387, + -0.4907652, + -0.68653766, + -0.95862127, + 0.46813665, + 0.80455881, + 2.16193712, + 1.05802418, + -2.71772504, + -2.1191159, + -1.08558328, + 2.82549672, + 1.64752204, + -2.3515027, + -0.44634338, + -1.64785105, + 2.41125791, + 0.49896198, + 3.5315482, + 2.24564471, + -1.8162679, + 0.83089677, + 2.26778633, + -3.75237422, + 3.16490055, + -0.1624964, + -4.02235547, + -1.47352688, + -0.38349303, + 4.70239446, + -4.12235546, + -0.89753902, + 2.74950699, + -1.62082472, + -3.04900056, + 2.64402768 + ], + "name": "C4H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:4]([H:10])([H:11])[H:12])[H:6])(\\[C:3]([H:7])([H:8])[H:9])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:4]([H:10])([H:11])[H:12])[H:6])(\\[C:3]([H:7])([H:8])[H:9])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CC=CC", + "canonical_isomeric_smiles": "C/C=C/C", + "canonical_explicit_hydrogen_smiles": "[H][C](=[C]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H]/[C](=[C](/[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:4]([H:10])([H:11])[H:12])[H:6])(\\[C:3]([H:7])([H:8])[H:9])[H:5]", + "molecular_formula": "C4H8", + "standard_inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+", + "inchi_key": "IAQRGUVFOMOMEM-ONEGZZNKSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+", + "fixed_hydrogen_inchi_key": "IAQRGUVFOMOMEM-ONEGZZNKNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IAQRGUVFOMOMEM-ONEGZZNKNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:4]([H:10])([H:11])[H:12])[H:6])(\\[C:3]([H:7])([H:8])[H:9])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CC=O": { + "index": "CC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.21825959, + -0.89011944, + 0.21081108, + 1.22673984, + 0.15948595, + -0.25247191, + -1.27509411, + -1.18162523, + 0.20418116, + 1.07469201, + 1.9634638, + -1.22135289, + -2.38106459, + -1.19109829, + -1.53630616, + -2.38753555, + -0.21304614, + 1.67339126, + -0.92153628, + -3.12989742, + 0.8294303 + ], + "name": "C2H4O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CC=O", + "canonical_isomeric_smiles": "CC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[H:4]", + "molecular_formula": "C2H4O", + "standard_inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3", + "inchi_key": "IKHGUXGNUITLKF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O/c1-2-3/h2H,1H3", + "fixed_hydrogen_inchi_key": "IKHGUXGNUITLKF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IKHGUXGNUITLKF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CC[NH3+]": { + "index": "CC[NH3+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "N", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.93239224, + -1.10187896, + -2.11596343, + -0.48554495, + -0.89093611, + 0.72814118, + 0.93847855, + 1.43611029, + 1.33128303, + 0.80102344, + -1.29410771, + -3.1557601, + -1.80208392, + 0.58596238, + -2.82215029, + -2.03907936, + -2.76711612, + -2.57186646, + -2.29824233, + -0.98954392, + 1.70971561, + 0.64233619, + -2.52579545, + 1.34549077, + 1.13286333, + 1.65909837, + 3.24937991, + 2.71186321, + 1.32425587, + 0.59821829, + 0.0766215, + 3.02315342, + 0.60201696 + ], + "name": "C2H8N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([N+:3]([H:9])([H:10])[H:11])([H:7])[H:8])([H:4])([H:5])[H:6]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([N+:3]([H:9])([H:10])[H:11])([H:7])[H:8])([H:4])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CC[NH3+]", + "canonical_isomeric_smiles": "CC[NH3+]", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[N+]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([N+:3]([H:9])([H:10])[H:11])([H:7])[H:8])([H:4])([H:5])[H:6]", + "molecular_formula": "C2H8N", + "standard_inchi": "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1", + "inchi_key": "QUSNBJAOOMFDIB-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3/p+1/fC2H8N/h3H/q+1", + "fixed_hydrogen_inchi_key": "QUSNBJAOOMFDIB-SRKGQADONA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "QUSNBJAOOMFDIB-SRKGQADONA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:2]([N+:3]([H:9])([H:10])[H:11])([H:7])[H:8])([H:4])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCBr": { + "index": "CCBr", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Br", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.12326272, + 2.36319188, + 0.55658369, + 4.39271764, + -0.06374818, + -3.83528569, + 3.32880123, + -0.70432138, + -1.26549591, + 5.29858056, + -1.72141257, + -4.64485705, + 2.88043853, + 0.57447295, + -5.09069692, + 5.78956827, + 1.47076526, + -3.63144434, + 4.74145723, + -1.63981861, + -0.10402233, + 1.73939723, + -2.0022576, + -1.35686491 + ], + "name": "BrC2H5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCBr", + "canonical_isomeric_smiles": "CCBr", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[Br]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]", + "molecular_formula": "C2H5Br", + "standard_inchi": "InChI=1S/C2H5Br/c1-2-3/h2H2,1H3", + "inchi_key": "RDHPKYGYEGBMSE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5Br/c1-2-3/h2H2,1H3", + "fixed_hydrogen_inchi_key": "RDHPKYGYEGBMSE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RDHPKYGYEGBMSE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Br:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC": { + "index": "CCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.6561322, + -0.82552941, + 1.62996078, + -1.70401283, + -0.38055966, + -1.75623109, + 0.06145491, + 0.98804991, + 0.06563687, + 2.86034216, + 0.26332722, + 2.94209235, + 0.40309233, + -2.0690384, + 2.69389049, + 2.85558913, + -1.99277001, + 0.40837132, + -3.04268188, + 0.96283905, + -2.63639701, + -0.7070745, + -1.40497656, + -3.22858903, + -2.79877462, + -1.77139049, + -0.64181879, + 1.30967902, + 2.30913697, + -0.91301206, + -1.02252657, + 2.07042541, + 1.45589387 + ], + "name": "C3H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC", + "canonical_isomeric_smiles": "CCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]", + "molecular_formula": "C3H8", + "standard_inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3", + "inchi_key": "ATUOYWHBWRKTHZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8/c1-3-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "ATUOYWHBWRKTHZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ATUOYWHBWRKTHZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:2]([H:7])([H:8])[H:9])([H:10])[H:11])([H:4])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "C#CCC": { + "index": "C#CCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.79180033, + -2.42516604, + -0.88145403, + -0.33821407, + -1.02133015, + 0.17292264, + 3.1414805, + 1.74326258, + -0.8798627, + 1.29152371, + 0.91581885, + 1.25584173, + -3.13887454, + -3.6818852, + -1.71007166, + 4.49645987, + 3.13479935, + -0.20518624, + 2.11706118, + 2.61018944, + -2.43159082, + 4.15278352, + 0.10693865, + -1.65773017, + 0.15063043, + 2.52698061, + 1.88372238, + 2.29809905, + 0.13892945, + 2.86770566 + ], + "name": "C4H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "C#CCC", + "canonical_isomeric_smiles": "C#CCC", + "canonical_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C4H6", + "standard_inchi": "InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3", + "inchi_key": "KDKYADYSIPSCCQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3", + "fixed_hydrogen_inchi_key": "KDKYADYSIPSCCQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KDKYADYSIPSCCQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CC#CCC": { + "index": "CC#CCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.42899031, + -0.98517666, + 1.25311525, + 0.60537245, + -0.38644942, + 0.49482816, + -4.02724028, + -1.51972348, + 1.97750507, + 2.94187631, + 2.92374162, + -1.92515051, + 3.05727348, + 0.34157447, + -0.56189135, + -5.26036571, + -1.41340334, + 0.33340191, + -4.60668996, + -0.27604261, + 3.52769288, + -4.26225309, + -3.41647542, + 2.78358672, + 1.4440836, + 2.95397054, + -3.4091126, + 4.81261373, + 3.30213455, + -2.79482829, + 2.59166074, + 4.48045423, + -0.60600085, + 3.68648708, + -1.15101469, + -1.85676813, + 4.49867386, + 0.4094296, + 0.95563922 + ], + "name": "C5H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CC#CCC", + "canonical_isomeric_smiles": "CC#CCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]", + "molecular_formula": "C5H8", + "standard_inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3", + "inchi_key": "NKTDTMONXHODTI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H8/c1-3-5-4-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "NKTDTMONXHODTI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NKTDTMONXHODTI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC#N": { + "index": "CCC#N", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.68142245, + 3.40386554, + 1.99472876, + 0.74893871, + 1.3784661, + 1.21262661, + 2.78133963, + -0.70312208, + -2.32848454, + 1.06951895, + -1.0900251, + -0.03716922, + 1.7276007, + 0.50936728, + -3.64032077, + 4.55183826, + 0.19145725, + -1.78687541, + 3.17063239, + -2.44951939, + -3.26845242, + 1.87527712, + -2.44230232, + 1.27342518, + -0.81053885, + -1.76277279, + -0.55984125 + ], + "name": "C3H5N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:3]([H:5])([H:6])[H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:3]([H:5])([H:6])[H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC#N", + "canonical_isomeric_smiles": "CCC#N", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:3]([H:5])([H:6])[H:7])([H:8])[H:9]", + "molecular_formula": "C3H5N", + "standard_inchi": "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3", + "inchi_key": "FVSKHRXBFJPNKK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5N/c1-2-3-4/h2H2,1H3", + "fixed_hydrogen_inchi_key": "FVSKHRXBFJPNKK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FVSKHRXBFJPNKK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:3]([H:5])([H:6])[H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(C)=C(C)C": { + "index": "CCC(C)=C(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.73955909, + -0.32160296, + -0.58094256, + -0.70578903, + -0.66895967, + 0.30701831, + 2.32115168, + 1.46969859, + -2.69431918, + 3.88846226, + -1.90838863, + 0.41402745, + -1.36525757, + -2.89311419, + 2.00259709, + -3.22611328, + 3.3844727, + 0.78958262, + -2.83252479, + 0.97734223, + -0.69788077, + 1.79966562, + 3.41129076, + -2.11284587, + 4.31195866, + 1.42612631, + -3.20922322, + 1.25789216, + 0.96583496, + -4.3639129, + 5.78958089, + -1.05161832, + 0.16089767, + 3.72012843, + -2.29815942, + 2.46218694, + 3.96001389, + -3.73321611, + -0.64876424, + -0.29375109, + -2.80763416, + 3.77366319, + -0.99826378, + -4.68052091, + 1.08187202, + -3.39526552, + -2.85252226, + 2.42446071, + -1.4783618, + 4.55953494, + 0.82716388, + -3.60473441, + 2.99511145, + 2.8123775, + -4.75513039, + 4.56993353, + 0.03184411, + -4.58373601, + -0.18271997, + -0.65980092, + -2.5356214, + 1.44880656, + -2.65558643 + ], + "name": "C7H14", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:14])([H:15])[H:16])[C:7]([C:6]([H:17])([H:18])[H:19])([H:20])[H:21])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 5, + 18, + 1.0 + ], + [ + 6, + 19, + 1.0 + ], + [ + 6, + 20, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:14])([H:15])[H:16])[C:7]([C:6]([H:17])([H:18])[H:19])([H:20])[H:21])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(C)=C(C)C", + "canonical_isomeric_smiles": "CCC(C)=C(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[C]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[C]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:14])([H:15])[H:16])[C:7]([C:6]([H:17])([H:18])[H:19])([H:20])[H:21])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]", + "molecular_formula": "C7H14", + "standard_inchi": "InChI=1S/C7H14/c1-5-7(4)6(2)3/h5H2,1-4H3", + "inchi_key": "WFHALSLYRWWUGH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C7H14/c1-5-7(4)6(2)3/h5H2,1-4H3", + "fixed_hydrogen_inchi_key": "WFHALSLYRWWUGH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WFHALSLYRWWUGH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:5]([H:14])([H:15])[H:16])[C:7]([C:6]([H:17])([H:18])[H:19])([H:20])[H:21])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "C=C(C)CC": { + "index": "C=C(C)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.77594686, + -0.55039021, + 2.99156678, + -0.78339634, + 0.52814974, + 0.81603602, + -2.3050325, + 2.42607862, + -0.75004305, + 2.09382248, + -1.89739802, + -2.1088189, + 1.93507514, + 0.00482456, + 0.03719448, + -3.69929812, + 0.01833089, + 3.58500118, + -0.70403945, + -1.83845345, + 4.1954403, + -4.15536605, + 2.72404709, + 0.08576527, + -1.4087251, + 4.27921119, + -0.63471476, + -2.50867628, + 1.84106211, + -2.71311956, + 1.18001464, + -1.15198123, + -3.84433941, + 4.04285845, + -2.44264046, + -2.49307929, + 1.0905127, + -3.66997435, + -1.56355438, + 2.92138031, + -0.73899848, + 1.68858152, + 2.79845699, + 1.79834935, + -0.41024489 + ], + "name": "C5H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:8])([H:9])[H:10])[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:8])([H:9])[H:10])[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "C=C(C)CC", + "canonical_isomeric_smiles": "C=C(C)CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[C]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[C]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:8])([H:9])[H:10])[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])([H:6])[H:7]", + "molecular_formula": "C5H10", + "standard_inchi": "InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3", + "inchi_key": "MHNNAWXXUZQSNM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10/c1-4-5(2)3/h2,4H2,1,3H3", + "fixed_hydrogen_inchi_key": "MHNNAWXXUZQSNM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MHNNAWXXUZQSNM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:3]([H:8])([H:9])[H:10])[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "C/C=C(\\C)CC": { + "index": "C/C=C(\\C)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.55571233, + 0.96174265, + 2.32889093, + -0.23223432, + -0.1453974, + 0.12105306, + 2.78455675, + 0.10821373, + 3.9410333, + 1.14131703, + -2.38326663, + -0.9568415, + -1.89276145, + 1.56020716, + -4.01710481, + -2.56816545, + 0.72608657, + -1.32885121, + -0.39432119, + 2.68555967, + 2.89564873, + 4.55577693, + 0.01302254, + 2.87096378, + 2.46093667, + -1.72834895, + 4.79487169, + 3.14829478, + 1.45384129, + 5.53563749, + 2.71710171, + -1.77869192, + -2.13521345, + 1.94045826, + -3.61242906, + 0.56048564, + -0.01313679, + -3.51348649, + -2.17929598, + -0.25539804, + 2.79736036, + -4.06321411, + -3.54110067, + 2.41024013, + -4.86135783, + -1.52077753, + -0.0760995, + -5.16682204, + -3.43143962, + 2.39293872, + -0.34217051, + -4.01509267, + -0.75195815, + -1.47304648 + ], + "name": "C6H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](\\[C:4]([H:11])([H:12])[H:13])[C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])(\\[C:3]([H:8])([H:9])[H:10])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](\\[C:4]([H:11])([H:12])[H:13])[C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])(\\[C:3]([H:8])([H:9])[H:10])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CC=C(C)CC", + "canonical_isomeric_smiles": "C/C=C(\\C)CC", + "canonical_explicit_hydrogen_smiles": "[H][C](=[C]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H]/[C](=[C](/[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](\\[C:4]([H:11])([H:12])[H:13])[C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])(\\[C:3]([H:8])([H:9])[H:10])[H:7]", + "molecular_formula": "C6H12", + "standard_inchi": "InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+", + "inchi_key": "BEQGRRJLJLVQAQ-GQCTYLIASA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+", + "fixed_hydrogen_inchi_key": "BEQGRRJLJLVQAQ-GQCTYLIANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BEQGRRJLJLVQAQ-GQCTYLIANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](\\[C:4]([H:11])([H:12])[H:13])[C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])(\\[C:3]([H:8])([H:9])[H:10])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(C)=O": { + "index": "CCC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.79593656, + 0.58022191, + -2.88102289, + 0.11468478, + 0.73878543, + -1.57768541, + 2.34603195, + 2.26373908, + -2.46969235, + -1.73909942, + 0.38408133, + 2.71661444, + 0.31394142, + -0.54804737, + 0.95505047, + 3.8844497, + 1.05025767, + -3.04036518, + 2.99671179, + 3.47834888, + -0.97467241, + 1.79918151, + 3.37571409, + -4.1030721, + -1.80303221, + -0.75282923, + 4.45415948, + -3.58496829, + 0.12593102, + 1.79549649, + -1.6146331, + 2.34640184, + 3.34389316, + 0.11698837, + -2.56276791, + 0.65003466, + 2.17659203, + -0.33186521, + 1.85189244 + ], + "name": "C4H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:6])([H:7])[H:8])[C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:6])([H:7])[H:8])[C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(C)=O", + "canonical_isomeric_smiles": "CCC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:6])([H:7])[H:8])[C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C4H8O", + "standard_inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3", + "inchi_key": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "ZWEHNKRNPOVVGH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZWEHNKRNPOVVGH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:3]([H:6])([H:7])[H:8])[C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)CC": { + "index": "CCC(=O)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.79137328, + -0.29642722, + -0.27624921, + -0.50617308, + -0.06570459, + -0.29756994, + 0.72813222, + -4.14377711, + -2.50318976, + -0.3232051, + 0.5114439, + 4.41995314, + 0.99627845, + -1.25233772, + -2.41007523, + 0.83604363, + 1.22330409, + 1.86739797, + -1.13816321, + -4.61922505, + -3.10016162, + 1.1595754, + -4.98056685, + -0.68446774, + 2.10652269, + -4.87743015, + -3.87687602, + -2.29393128, + 1.17106714, + 4.48508765, + -0.2637569, + -1.5380652, + 4.71422939, + 0.73491372, + 1.5099989, + 5.8910848, + 3.00223323, + -0.79263332, + -2.1250381, + 0.43068156, + -0.45625173, + -4.219171, + 0.85655817, + 3.32597045, + 1.59934574, + 2.82751494, + 0.64831673, + 1.96288801 + ], + "name": "C5H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14])[C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14])[C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)CC", + "canonical_isomeric_smiles": "CCC(=O)CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14])[C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16]", + "molecular_formula": "C5H10O", + "standard_inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", + "inchi_key": "FDPIMTJIUBPUKL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "FDPIMTJIUBPUKL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FDPIMTJIUBPUKL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14])[C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(N)=O": { + "index": "CCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.56024231, + -2.43551012, + 0.1327206, + 0.03700275, + -0.74458813, + -0.26548024, + 0.89282091, + 1.68546487, + -0.13930629, + -4.15368011, + 0.9641703, + -1.72764215, + -2.69355618, + -1.34092178, + -0.77701171, + 2.69108787, + 1.98338086, + 0.43323129, + -0.23853047, + 3.17787401, + -0.56316318, + -6.07060884, + 0.32512605, + -2.22708064, + -4.28139814, + 2.48400124, + -0.32394056, + -3.38318549, + 1.73712772, + -3.485964, + -2.79180919, + -2.82412121, + -2.24238343, + -3.54034871, + -2.13200106, + 0.95656329 + ], + "name": "C3H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(N)=O", + "canonical_isomeric_smiles": "CCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H7NO", + "standard_inchi": "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)", + "inchi_key": "QLNJFJADRCOGBJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2", + "fixed_hydrogen_inchi_key": "QLNJFJADRCOGBJ-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QLNJFJADRCOGBJ-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)N(C)C": { + "index": "CCC(=O)N(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.33933008, + -1.01979728, + 1.11088154, + -0.28241172, + -0.1844018, + 0.58266815, + -0.1042668, + 1.86731462, + -1.07064566, + 2.34104981, + 2.89904382, + -1.83369095, + -2.39717588, + 2.95989769, + -2.11920893, + 1.60241801, + -2.60602797, + 4.21022496, + 2.15330286, + -1.27016424, + 1.70301025, + 3.37676228, + 1.50845184, + -2.97797967, + 2.06995977, + 4.57973065, + -2.97980934, + 3.48861186, + 3.46785769, + -0.21152621, + -3.65767828, + 3.16927625, + -0.51297164, + -2.09684046, + 4.78516107, + -3.11476741, + -3.24057332, + 1.64522809, + -3.45818898, + 3.22532324, + -3.45607029, + 5.10977573, + 0.29284771, + -4.16985155, + 3.83725277, + 0.82152716, + -1.27604769, + 5.61601036, + 2.91417563, + -2.60227019, + 0.34269954, + 3.59162105, + 0.23378251, + 2.10163517 + ], + "name": "C5H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)N(C)C", + "canonical_isomeric_smiles": "CCC(=O)N(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18]", + "molecular_formula": "C5H11NO", + "standard_inchi": "InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3", + "inchi_key": "MBHINSULENHCMF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3", + "fixed_hydrogen_inchi_key": "MBHINSULENHCMF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MBHINSULENHCMF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)N(C)CC": { + "index": "CCC(=O)N(C)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.51157968, + -2.12027583, + -2.44805534, + -0.03236726, + -1.19779453, + -0.37355004, + -1.09493469, + 1.070113, + 0.37673887, + -0.36985506, + 2.40266082, + 2.6897984, + 4.5725913, + -1.78857543, + 0.61966585, + -1.43020949, + 4.35563052, + -2.71085399, + 1.90462275, + -2.69170196, + 1.22600827, + -2.84758608, + 2.37207102, + -1.28072931, + -0.54849341, + 4.45567286, + 2.48639904, + 1.56270724, + 2.07369209, + 3.15994679, + -1.37470923, + 1.68093576, + 4.3420826, + 4.78587203, + 0.16823546, + 1.23786833, + 5.87789192, + -2.99137665, + 1.66730652, + 5.01413251, + -1.88827435, + -1.40088369, + 0.25394863, + 3.52332731, + -3.68945707, + -2.71552525, + 5.22470817, + -4.10188401, + -0.75491334, + 5.8805123, + -1.48229214, + 1.70965254, + -4.6738276, + 0.68087058, + 1.51318426, + -2.55482501, + 3.22136903, + -4.37859439, + 3.20277005, + -0.18602113, + -3.79782866, + 1.02803765, + -2.55490701 + ], + "name": "C6H13NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:9])([H:10])[H:11])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ], + [ + 7, + 19, + 1.0 + ], + [ + 7, + 20, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:9])([H:10])[H:11])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)N(C)CC", + "canonical_isomeric_smiles": "CCC(=O)N(C)CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:9])([H:10])[H:11])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19]", + "molecular_formula": "C6H13NO", + "standard_inchi": "InChI=1S/C6H13NO/c1-4-6(8)7(3)5-2/h4-5H2,1-3H3", + "inchi_key": "GHVUKOCVBVUUGS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H13NO/c1-4-6(8)7(3)5-2/h4-5H2,1-3H3", + "fixed_hydrogen_inchi_key": "GHVUKOCVBVUUGS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GHVUKOCVBVUUGS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:9])([H:10])[H:11])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)NC": { + "index": "CCC(=O)NC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.77891583, + 2.64488529, + -0.21260693, + 0.43174181, + 0.62626437, + -0.13079408, + 2.30056579, + 0.37436869, + 1.6667305, + 2.67793869, + 2.28111685, + 3.60423768, + -2.9161738, + -2.4411451, + -1.57357283, + -0.13641712, + -1.53752173, + -1.90826293, + 3.19107703, + -1.26851243, + 1.78357584, + 3.39309637, + 4.02663385, + 2.84396279, + 4.04358519, + 1.5826555, + 4.97254173, + 0.8932121, + 2.71770386, + 4.45471906, + -4.27953378, + -0.91003339, + -1.86425035, + -3.20466865, + -3.93903738, + -2.97612635, + -3.05653234, + -3.32230841, + 0.30425139, + 1.12046284, + -3.05828676, + -1.54635885, + 0.14827247, + -0.7860549, + -3.82579674 + ], + "name": "C4H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[H:7])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[H:7])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)NC", + "canonical_isomeric_smiles": "CCC(=O)NC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[H:7])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15]", + "molecular_formula": "C4H9NO", + "standard_inchi": "InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)", + "inchi_key": "QJQAMHYHNCADNR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "QJQAMHYHNCADNR-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QJQAMHYHNCADNR-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[H:7])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)O": { + "index": "CCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.98156858, + 1.34111191, + -2.85668891, + 3.79847204, + -1.05171045, + -0.79179305, + 1.74192018, + 0.45365909, + -0.88402192, + -0.75321946, + -1.58774047, + 2.71541374, + 0.30430721, + 0.86702221, + 1.60565113, + 4.4731189, + -1.15652408, + -2.47018232, + 0.71702137, + -2.90498449, + 3.16675679, + -2.03256019, + -2.42524669, + 1.33970294, + -1.80084064, + -1.20442566, + 4.50344829, + -1.23830265, + 2.20577275, + 1.37694619, + 1.63192955, + 1.67422657, + 2.97538453 + ], + "name": "C3H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)O", + "canonical_isomeric_smiles": "CCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]", + "molecular_formula": "C3H6O2", + "standard_inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)", + "inchi_key": "XBDQKXXYIPTUBI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "XBDQKXXYIPTUBI-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XBDQKXXYIPTUBI-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(=O)OC": { + "index": "CCC(=O)OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.87024197, + -1.78693871, + -1.34678406, + 0.03652808, + 2.40046396, + -1.07418537, + 0.34997163, + 0.09774641, + -0.13614346, + 0.63983712, + 2.7097693, + -3.73629717, + 0.67723496, + -2.86387376, + 3.73183947, + 0.10698049, + -0.16141246, + 2.71574849, + -0.37778092, + 1.39960448, + -4.99778896, + 2.65286987, + 2.39572197, + -4.01490164, + 0.15750369, + 4.65121605, + -4.30408988, + 2.53168971, + -3.42161051, + 2.98088997, + -0.82796799, + -4.14324096, + 2.98682839, + 0.77480854, + -2.88837557, + 5.75458474, + 1.46132407, + 1.20998754, + 3.50314106, + -1.83593028, + 0.41907049, + 3.31310534 + ], + "name": "C4H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:7])([H:8])[H:9])[C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:7])([H:8])[H:9])[C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(=O)OC", + "canonical_isomeric_smiles": "CCC(=O)OC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:7])([H:8])[H:9])[C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14]", + "molecular_formula": "C4H8O2", + "standard_inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", + "inchi_key": "RJUFJBKOKNCXHH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "RJUFJBKOKNCXHH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RJUFJBKOKNCXHH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:7])([H:8])[H:9])[C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(C)(C)C": { + "index": "CCC(C)(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.83556552, + -3.07959082, + 0.62957155, + 3.07859759, + 1.46844821, + 0.92607204, + 0.86691554, + 0.12196712, + -3.02172632, + -1.451178, + 2.60546907, + 0.28000995, + -0.21367728, + -2.01714183, + 1.11478067, + 0.57062163, + 0.5204792, + -0.19548661, + -4.34787933, + -1.88932097, + 1.39196051, + -3.13386357, + -3.32008091, + -1.3579015, + -3.09061433, + -4.88466322, + 1.60170255, + 4.52670997, + 0.01094077, + 0.60222516, + 3.80300904, + 3.22637009, + 0.00182708, + 2.85852308, + 1.80431525, + 2.95070746, + 1.4779331, + 1.89855299, + -3.96163451, + -0.91712549, + -0.38615133, + -3.97054675, + 2.29174928, + -1.34682765, + -3.43109991, + -1.96098715, + 2.6588637, + 2.25397395, + -0.67914505, + 4.48462854, + -0.18917307, + -3.15482296, + 2.40836586, + -0.86997046, + -0.04644462, + -1.77020815, + 3.18389353, + 1.22003201, + -3.4555285, + 0.66653179 + ], + "name": "C6H14", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:6]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18])([H:19])[H:20])([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 1, + 11, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 2, + 13, + 1.0 + ], + [ + 2, + 14, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 15, + 1.0 + ], + [ + 3, + 16, + 1.0 + ], + [ + 3, + 17, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 18, + 1.0 + ], + [ + 4, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:6]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18])([H:19])[H:20])([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(C)(C)C", + "canonical_isomeric_smiles": "CCC(C)(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:6]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18])([H:19])[H:20])([H:7])([H:8])[H:9]", + "molecular_formula": "C6H14", + "standard_inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", + "inchi_key": "HNRMPXKDFBEGFZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", + "fixed_hydrogen_inchi_key": "HNRMPXKDFBEGFZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HNRMPXKDFBEGFZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:5]([C:6]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18])([H:19])[H:20])([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(C)C": { + "index": "CCC(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.32912431, + -2.53334569, + 0.38694001, + 1.46066785, + 1.66034773, + 2.38755132, + 2.47598693, + -0.06153096, + -1.84958294, + -2.15913315, + 0.15945442, + -0.53880273, + 0.47478321, + 1.39228851, + -0.34011341, + -1.72691666, + -2.7004029, + 2.33317742, + -4.29862115, + -3.22979153, + 0.22669455, + -1.05651057, + -3.78574637, + -0.7004918, + 1.57757807, + -0.26769537, + 3.22167518, + 3.36927624, + 2.5907182, + 2.42521267, + 0.12917554, + 2.73992546, + 3.58652605, + 4.24497286, + 1.00000221, + -1.91086483, + 2.85716198, + -1.91527793, + -0.98193172, + 1.86180693, + -0.38636205, + -3.85118951, + -3.53867651, + 1.34723697, + 0.49194642, + -2.73828344, + 0.26790091, + -2.52402413, + 0.29932918, + 3.29995548, + -1.13359186 + ], + "name": "C5H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[H:17])([H:15])[H:16])([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 2, + 13, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 3, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[H:17])([H:15])[H:16])([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(C)C", + "canonical_isomeric_smiles": "CCC(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[H:17])([H:15])[H:16])([H:6])([H:7])[H:8]", + "molecular_formula": "C5H12", + "standard_inchi": "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", + "inchi_key": "QWTDNUCVQCZILF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", + "fixed_hydrogen_inchi_key": "QWTDNUCVQCZILF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QWTDNUCVQCZILF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:4]([C:5]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[H:17])([H:15])[H:16])([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(Cl)(Cl)Cl": { + "index": "CCC(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.17991304, + -0.46404012, + 1.58948588, + -1.25514698, + 2.82716667, + -2.64877215, + -5.09343308, + 1.95046511, + 1.15414013, + -1.72011387, + -3.27791704, + -3.52240527, + -2.58320354, + 0.46376537, + -0.56790861, + -3.65119875, + -1.81966907, + -1.93542364, + -1.0961345, + -2.11260754, + -5.15438427, + -2.6527525, + -4.96058965, + -4.26610841, + -0.01041244, + -3.85108723, + -2.49724796, + -5.16108299, + -1.15274389, + -3.17089844, + -4.48358237, + -3.18623614, + -0.59052015 + ], + "name": "C3Cl3H5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "CCC(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]", + "molecular_formula": "C3H5Cl3", + "standard_inchi": "InChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3", + "inchi_key": "AVGQTJUPLKNPQP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3", + "fixed_hydrogen_inchi_key": "AVGQTJUPLKNPQP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AVGQTJUPLKNPQP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(Cl)Cl": { + "index": "CCC(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.87220044, + 2.86681132, + -1.18445882, + 1.9029091, + -2.56351649, + -1.38683972, + 5.03376685, + 2.84660479, + 3.36193865, + 2.07774295, + 0.24632016, + 0.57333994, + 4.75260013, + 0.76437351, + 1.35799736, + 3.79206168, + 2.46093419, + 4.98763096, + 4.43006159, + 4.67224348, + 2.6923165, + 6.98260639, + 3.00620141, + 3.95451318, + 0.87889724, + -0.04486321, + 2.20328484, + 5.63082566, + -0.94400703, + 2.04201557, + 5.87135766, + 1.26879841, + -0.33231885 + ], + "name": "C3Cl2H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(Cl)Cl", + "canonical_isomeric_smiles": "CCC(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]", + "molecular_formula": "C3H6Cl2", + "standard_inchi": "InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3", + "inchi_key": "WIHMGGWNMISDNJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "WIHMGGWNMISDNJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WIHMGGWNMISDNJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(F)(F)F": { + "index": "CCC(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.06545859, + 0.50110759, + -2.66379155, + 3.07875145, + 2.52615543, + 0.82519567, + 4.18861724, + -1.30785623, + 0.42686448, + -2.3208381, + 1.22346809, + 0.902747, + 2.2745952, + 0.29646422, + -0.11060044, + -0.0691085, + -0.55011481, + 1.33437096, + -3.9916724, + 0.49884748, + 1.90306363, + -1.83289788, + 3.09151249, + 1.70411871, + -2.74450187, + 1.4235253, + -1.14060134, + -0.64044114, + -2.42359183, + 0.68967014, + 0.45767863, + -0.7648307, + 3.33624244 + ], + "name": "C3F3H5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(F)(F)F", + "canonical_isomeric_smiles": "CCC(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]", + "molecular_formula": "C3H5F3", + "standard_inchi": "InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3", + "inchi_key": "KDWQLICBSFIDRM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5F3/c1-2-3(4,5)6/h2H2,1H3", + "fixed_hydrogen_inchi_key": "KDWQLICBSFIDRM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KDWQLICBSFIDRM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:6]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(F)F": { + "index": "CCC(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.98945733, + -2.06552662, + 0.21219807, + 0.67737362, + -0.30335484, + 3.22355283, + 1.72514433, + 1.7700633, + -3.39824836, + 2.02837732, + 0.21263824, + 1.07502631, + 0.27342164, + 1.37106938, + -0.85451167, + 0.46044445, + 2.84521666, + -4.6143997, + 2.2186926, + -0.04759089, + -4.24746302, + 3.45650596, + 2.84787398, + -3.05666029, + 3.6186137, + 1.44109118, + 1.52786023, + -0.39595146, + 3.21953148, + -0.15941208, + -1.37210924, + 0.02182417, + -1.11681297 + ], + "name": "C3F2H6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(F)F", + "canonical_isomeric_smiles": "CCC(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]", + "molecular_formula": "C3H6F2", + "standard_inchi": "InChI=1S/C3H6F2/c1-2-3(4)5/h3H,2H2,1H3", + "inchi_key": "CTJAKAQLCQKBTC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6F2/c1-2-3(4)5/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "CTJAKAQLCQKBTC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CTJAKAQLCQKBTC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:5]([C:3]([H:6])([H:7])[H:8])([H:10])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC(C)O": { + "index": "CCC(C)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.80651379, + -1.58120113, + -1.98381924, + 0.92897744, + 3.57995709, + 0.08245269, + 0.29596189, + -1.87999084, + 2.43507737, + -1.42162006, + 1.89120256, + -0.03668906, + -0.89974484, + -0.96728132, + 0.01845343, + 0.06128552, + -1.27185041, + -3.59962117, + 0.32733846, + 5.55128675, + -0.05609419, + 2.20918496, + 3.10196245, + -1.51871009, + 1.97817345, + 3.26559506, + 1.8738258, + -0.67158433, + -1.16795972, + 4.13217556, + 0.45923186, + -3.91372346, + 2.51805011, + 2.2310477, + -1.12391267, + 2.59146723, + -2.55708292, + 2.20303591, + -1.78373939, + -2.60931605, + 2.4689012, + 1.57462992, + -2.69216737, + -1.96187901, + -0.27842918 + ], + "name": "C4H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:5]([C:3]([H:10])([H:11])[H:12])([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])[H:15])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:5]([C:3]([H:10])([H:11])[H:12])([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])[H:15])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC(C)O", + "canonical_isomeric_smiles": "CCC(C)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:5]([C:3]([H:10])([H:11])[H:12])([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])[H:15])[H:6]", + "molecular_formula": "C4H10O", + "standard_inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1", + "inchi_key": "BTANRVKWQNVYAZ-BYPYZUCNSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1", + "fixed_hydrogen_inchi_key": "BTANRVKWQNVYAZ-BYPYZUCNNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BTANRVKWQNVYAZ-BYPYZUCNNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:5]([C:3]([H:10])([H:11])[H:12])([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])[H:15])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1c[nH]c2ccccc12": { + "index": "CCc1c[nH]c2ccccc12", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.96788763, + -1.06854487, + -0.71173511, + 2.82761857, + 1.16972564, + -0.01410507, + -4.3232615, + 1.16798799, + 0.76190643, + -4.74951614, + -1.33859832, + 0.05536734, + -1.96231289, + 2.23496362, + 0.8138605, + -2.6598727, + -2.9017498, + -0.51364099, + 0.12013228, + 0.68978114, + 0.18408246, + -0.24786404, + -1.81526532, + -0.50939921, + 2.06477511, + -2.89031427, + -0.98501097, + 6.75105692, + 3.8270799, + 0.86114923, + 3.89654685, + 3.79364985, + 0.32784639, + 5.94072774, + -1.31671824, + -1.06429859, + -5.99319245, + 2.19989268, + 1.30400417, + -6.62905137, + -2.20831653, + -0.00568794, + -1.78658673, + 4.19223512, + 1.36731138, + -2.94652594, + -4.95821978, + -0.8291665, + 2.45092307, + -4.71168561, + -1.33366552, + 7.4866392, + 5.72184763, + 0.99075127, + 7.10410057, + 2.77648387, + 2.63517513, + 7.75213909, + 2.74852187, + -0.5512218, + 3.54029645, + 4.75801118, + -1.48470853, + 2.88816111, + 4.81283945, + 1.82060541 + ], + "name": "C10H11N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:12])=[C:2]([C:11]([C:10]([H:18])([H:19])[H:20])([H:21])[H:22])[c:7]2[c:5]([H:15])[c:3]([H:13])[c:4]([H:14])[c:6]([H:16])[c:8]2[N:9]1[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 0, + 11, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 8, + 16, + 1.0 + ], + [ + 9, + 10, + 1.0 + ], + [ + 9, + 17, + 1.0 + ], + [ + 9, + 18, + 1.0 + ], + [ + 9, + 19, + 1.0 + ], + [ + 10, + 20, + 1.0 + ], + [ + 10, + 21, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:12])=[C:2]([C:11]([C:10]([H:18])([H:19])[H:20])([H:21])[H:22])[c:7]2[c:5]([H:15])[c:3]([H:13])[c:4]([H:14])[c:6]([H:16])[c:8]2[N:9]1[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1c[nH]c2ccccc12", + "canonical_isomeric_smiles": "CCc1c[nH]c2ccccc12", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[C]([H])([H])[H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]2[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[C]([H])([H])[H])[c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]2[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:12])=[C:2]([C:11]([C:10]([H:18])([H:19])[H:20])([H:21])[H:22])[c:7]2[c:5]([H:15])[c:3]([H:13])[c:4]([H:14])[c:6]([H:16])[c:8]2[N:9]1[H:17]", + "molecular_formula": "C10H11N", + "standard_inchi": "InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3", + "inchi_key": "GOVXKUCVZUROAN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3", + "fixed_hydrogen_inchi_key": "GOVXKUCVZUROAN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GOVXKUCVZUROAN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:12])=[C:2]([C:11]([C:10]([H:18])([H:19])[H:20])([H:21])[H:22])[c:7]2[c:5]([H:15])[c:3]([H:13])[c:4]([H:14])[c:6]([H:16])[c:8]2[N:9]1[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1c[nH]c[nH+]1": { + "index": "CCc1c[nH]c[nH+]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.96905215, + -0.58039859, + 1.88556714, + 0.57148955, + -0.81622057, + -0.26240059, + -0.89644865, + 2.44377966, + 1.96520336, + 1.09452853, + 1.39614395, + 3.29809586, + -1.2593561, + 1.06372516, + -0.0921939, + 2.94644327, + -1.78190432, + -4.19542814, + 0.90727802, + -2.7246105, + -2.38744995, + 3.49116645, + -1.82919023, + 2.40264821, + -2.00923273, + 4.08793601, + 2.5164482, + 1.80914049, + 2.09183918, + 5.01703178, + -2.64249515, + 1.41721203, + -1.39044522, + 2.51015768, + 0.07728842, + -4.9635637, + 3.17974918, + -3.02610382, + -5.76607952, + 4.74182307, + -1.76759374, + -3.17595717, + 1.49554122, + -4.4900441, + -1.53531293, + -0.83895776, + -3.15872401, + -3.43586894 + ], + "name": "C5H9N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:8])=[C:2]([C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16])[N+:5]([H:11])=[C:3]([H:9])[N:4]1[H:10]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:8])=[C:2]([C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16])[N+:5]([H:11])=[C:3]([H:9])[N:4]1[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1c[nH]c[nH+]1", + "canonical_isomeric_smiles": "CCc1c[nH]c[nH+]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[C]([H])([H])[H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([C]([H])([H])[C]([H])([H])[H])[N+]([H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:8])=[C:2]([C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16])[N+:5]([H:11])=[C:3]([H:9])[N:4]1[H:10]", + "molecular_formula": "C5H9N2", + "standard_inchi": "InChI=1S/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)/p+1", + "inchi_key": "NJQHZENQKNIRSY-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)/p+1/fC5H9N2/h6-7H/q+1", + "fixed_hydrogen_inchi_key": "NJQHZENQKNIRSY-LCDWGVFCNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "NJQHZENQKNIRSY-LCDWGVFCNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]1([H:8])=[C:2]([C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16])[N+:5]([H:11])=[C:3]([H:9])[N:4]1[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1c[nH]cn1": { + "index": "CCc1c[nH]cn1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.83879293, + -0.15888242, + -0.39067667, + -1.57814824, + -2.59245888, + -0.76406162, + 2.19023027, + -1.21160308, + 0.42965665, + 0.54612692, + 0.74810604, + 0.31262713, + 0.85860905, + -3.31063973, + -0.28062995, + 3.71370185, + 4.20405519, + 1.83301581, + 1.05068366, + 3.45087932, + 0.965551, + -3.12428091, + -3.80888325, + -1.46207063, + 4.16554794, + -1.15952607, + 0.98645858, + 1.51921132, + -5.10423086, + -0.41890705, + 5.13799342, + 3.59908885, + 0.44231409, + 3.72659804, + 6.27639609, + 1.9596024, + 4.25304664, + 3.41151603, + 3.67389229, + 0.70847643, + 4.50154969, + -0.84432404, + -0.31112011, + 4.1619661, + 2.380874 + ], + "name": "C5H8N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:3]([H:9])=[C:4]1[C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:3]([H:9])=[C:4]1[C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1c[nH]cn1", + "canonical_isomeric_smiles": "CCc1c[nH]cn1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[N][C]([C]([H])([H])[C]([H])([H])[H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[N][C]([C]([H])([H])[C]([H])([H])[H])=[C]([H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:3]([H:9])=[C:4]1[C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15]", + "molecular_formula": "C5H8N2", + "standard_inchi": "InChI=1S/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)", + "inchi_key": "NJQHZENQKNIRSY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "NJQHZENQKNIRSY-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NJQHZENQKNIRSY-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:3]([H:9])=[C:4]1[C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1ccc(O)cc1": { + "index": "CCc1ccc(O)cc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.6678338, + 1.07839493, + -2.98653284, + 0.70836801, + 1.8640832, + -2.09539781, + -1.62972165, + -1.40567783, + 0.14662184, + 2.87917092, + 1.19763932, + -0.74218097, + 0.61955231, + -2.02968165, + 1.43171702, + -1.55670282, + 0.53448515, + -1.62528479, + 2.81387151, + -0.68980508, + 1.03455288, + 4.91648482, + -0.01208346, + 5.19792457, + 5.11929441, + -1.26446596, + 2.62345373, + -5.13370287, + 0.29675597, + -2.26375822, + 0.71514715, + 3.37437416, + -3.51293052, + -3.3059777, + -2.52321202, + 0.4262915, + 4.56489778, + 2.33445157, + -1.1418863, + 0.47482973, + -3.49940446, + 2.85345669, + 6.66068735, + -0.25757961, + 6.22755017, + 3.31321347, + -0.85007504, + 6.24157341, + 4.66268245, + 2.01588977, + 5.02203554, + 5.36714417, + -3.2785514, + 2.88550897, + 6.82753482, + -0.57014878, + 1.67659644 + ], + "name": "C8H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:11])[c:4]([H:13])[c:7]([C:9]([C:8]([H:15])([H:16])[H:17])([H:18])[H:19])[c:5]([H:14])[c:3]1[H:12])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 0, + 9, + 1.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 2.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 8, + 17, + 1.0 + ], + [ + 8, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:11])[c:4]([H:13])[c:7]([C:9]([C:8]([H:15])([H:16])[H:17])([H:18])[H:19])[c:5]([H:14])[c:3]1[H:12])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1ccc(O)cc1", + "canonical_isomeric_smiles": "CCc1ccc(O)cc1", + "canonical_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([C]([H])([H])[C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([C]([H])([H])[C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:11])[c:4]([H:13])[c:7]([C:9]([C:8]([H:15])([H:16])[H:17])([H:18])[H:19])[c:5]([H:14])[c:3]1[H:12])[H:10]", + "molecular_formula": "C8H10O", + "standard_inchi": "InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", + "inchi_key": "HXDOZKJGKXYMEW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", + "fixed_hydrogen_inchi_key": "HXDOZKJGKXYMEW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HXDOZKJGKXYMEW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:6]1[c:2]([H:11])[c:4]([H:13])[c:7]([C:9]([C:8]([H:15])([H:16])[H:17])([H:18])[H:19])[c:5]([H:14])[c:3]1[H:12])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1ccccc1": { + "index": "CCc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.42324851, + -0.7198522, + -2.84997735, + 0.01194552, + -1.67687983, + -3.19124576, + -2.96690346, + 0.85263622, + -0.7975584, + 1.874735, + -1.04898161, + -1.4006574, + -1.10456793, + 1.48959852, + 0.95578272, + 1.36970896, + 0.58440197, + 0.60166632, + 4.06237114, + -0.81424972, + 4.14092741, + 3.39977481, + 1.36111187, + 2.35425103, + -3.97204842, + -1.33152948, + -4.07724231, + 0.47994799, + -2.92364497, + -4.76723791, + -4.89595164, + 1.49889283, + -0.46245084, + 3.74837968, + -1.87104864, + -1.61298658, + -1.57395253, + 2.68590591, + 2.56373028, + 4.66746229, + -2.47319445, + 3.09810082, + 5.59068428, + -0.2928933, + 5.44793199, + 2.49409459, + -1.34101268, + 5.31833519, + 4.95557237, + 2.0007672, + 1.23461471, + 2.84945337, + 3.03344141, + 3.4427918 + ], + "name": "C8H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:9])[c:2]([H:10])[c:4]([H:12])[c:6]([C:8]([C:7]([H:14])([H:15])[H:16])([H:17])[H:18])[c:5]([H:13])[c:3]1[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:9])[c:2]([H:10])[c:4]([H:12])[c:6]([C:8]([C:7]([H:14])([H:15])[H:16])([H:17])[H:18])[c:5]([H:13])[c:3]1[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1ccccc1", + "canonical_isomeric_smiles": "CCc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([C]([H])([H])[C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([C]([H])([H])[C]([H])([H])[H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:9])[c:2]([H:10])[c:4]([H:12])[c:6]([C:8]([C:7]([H:14])([H:15])[H:16])([H:17])[H:18])[c:5]([H:13])[c:3]1[H:11]", + "molecular_formula": "C8H10", + "standard_inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", + "inchi_key": "YNQLUTRBYVCPMQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", + "fixed_hydrogen_inchi_key": "YNQLUTRBYVCPMQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YNQLUTRBYVCPMQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[c:1]1([H:9])[c:2]([H:10])[c:4]([H:12])[c:6]([C:8]([C:7]([H:14])([H:15])[H:16])([H:17])[H:18])[c:5]([H:13])[c:3]1[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCc1cnc[nH]1": { + "index": "CCc1cnc[nH]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.77115152, + 0.49906183, + -3.26889148, + -1.72144095, + 1.97761184, + -1.58057871, + 1.41173463, + -0.52135326, + -2.16128406, + 1.68308723, + 0.38750176, + 0.2675768, + -0.3355202, + 1.97086087, + 0.57714018, + 3.30502503, + -2.46293191, + 3.59419637, + 3.80131048, + -0.00694954, + 2.09602317, + -3.48923023, + 3.04693549, + -1.79090577, + 2.75514962, + -1.71005116, + -3.17466725, + -0.66039812, + 3.05811713, + 2.11363456, + 1.54715868, + -2.34468076, + 4.56847692, + 4.75931551, + -2.71193845, + 4.99455765, + 3.20535956, + -4.0480965, + 2.306251, + 5.62497307, + -0.18157217, + 1.1452628, + 3.96506181, + 1.60248345, + 3.37415655 + ], + "name": "C5H8N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:4]([C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15])=[C:3]1[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:4]([C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15])=[C:3]1[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCc1cnc[nH]1", + "canonical_isomeric_smiles": "CCc1cnc[nH]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([C]([H])([H])[C]([H])([H])[H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[N][C]([H])=[C]([C]([H])([H])[C]([H])([H])[H])[N]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:4]([C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15])=[C:3]1[H:9]", + "molecular_formula": "C5H8N2", + "standard_inchi": "InChI=1S/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)", + "inchi_key": "NJQHZENQKNIRSY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H8N2/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3,(H,6,7)/f/h7H", + "fixed_hydrogen_inchi_key": "NJQHZENQKNIRSY-QDQILVOLNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NJQHZENQKNIRSY-QDQILVOLNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]1=[C:2]([H:8])[N:5]([H:10])[C:4]([C:7]([C:6]([H:11])([H:12])[H:13])([H:14])[H:15])=[C:3]1[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "C=CCC": { + "index": "C=CCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.54360065, + -2.13363383, + -1.90621633, + 0.13040364, + -1.86681181, + 0.5626294, + 0.12798935, + 2.75729693, + 1.36171943, + -0.89525307, + 0.22113793, + 2.19995846, + -1.89443591, + -0.92607327, + -2.77639466, + 0.23112553, + -3.69508259, + -3.02184234, + 1.44327825, + -3.19212613, + 1.36673806, + -0.3894315, + 4.18181219, + 2.76488029, + 2.21392245, + 2.74432008, + 1.28389045, + -0.60543249, + 3.26384694, + -0.46480683, + -0.36447253, + -0.14887511, + 4.17362713, + -2.95962061, + 0.2495085, + 1.9579329 + ], + "name": "C4H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "C=CCC", + "canonical_isomeric_smiles": "C=CCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])=[C]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])([H:5])[H:6]", + "molecular_formula": "C4H8", + "standard_inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3", + "inchi_key": "VXNZUUAINFGPBY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3", + "fixed_hydrogen_inchi_key": "VXNZUUAINFGPBY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VXNZUUAINFGPBY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC=C(C)C": { + "index": "CCC=C(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.37317502, + -1.02991981, + 1.95623209, + 0.74170553, + 0.51951914, + -0.07639294, + 2.47225709, + -2.75191786, + 2.70207961, + -2.11751691, + -1.2819468, + 3.30112375, + -0.72628949, + 2.97363754, + -3.90563797, + -1.30492475, + 2.19987916, + -1.18906588, + 2.55872719, + 0.42591645, + -1.02876765, + 4.24234167, + -2.05335288, + 1.99617726, + 2.20032993, + -4.65160983, + 1.93688498, + 2.5924769, + -2.98727038, + 4.78425908, + -2.15850194, + -2.91413598, + 4.63285676, + -2.37321968, + 0.45610429, + 4.309391, + -3.62757438, + -1.63085692, + 1.97336455, + -2.28511229, + 4.11824919, + -4.6681764, + 1.01827962, + 4.0561892, + -3.92496503, + -0.43182744, + 1.32600342, + -5.11891145, + -3.16075124, + 1.25339481, + -1.07158685, + -1.51982373, + 3.84155098, + -0.03409079 + ], + "name": "C6H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC=C(C)C", + "canonical_isomeric_smiles": "CCC=C(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[C]([C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]", + "molecular_formula": "C6H12", + "standard_inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3", + "inchi_key": "JMMZCWZIJXAGKW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3", + "fixed_hydrogen_inchi_key": "JMMZCWZIJXAGKW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JMMZCWZIJXAGKW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2]([C:6]([C:5]([H:14])([H:15])[H:16])([H:17])[H:18])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "C/C=C/CC": { + "index": "C/C=C/CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.8742885, + -2.16575392, + 0.65448121, + 0.22778518, + 0.35614112, + 0.55637075, + -0.29831734, + -3.89769169, + 2.61654709, + -1.08519175, + 3.64450589, + -2.59717362, + 1.10554178, + 2.14235257, + -1.57518173, + 2.26350164, + -2.82990216, + -0.74088396, + -1.02508455, + 1.15659549, + 1.96006489, + 1.21804217, + -4.94918453, + 3.59321193, + -1.28235477, + -2.8114014, + 3.99797148, + -1.62668306, + -5.18911685, + 1.67626518, + -2.35388203, + 2.4066673, + -3.57963, + -0.37957643, + 5.05479878, + -3.94327116, + -2.06899155, + 4.6411004, + -1.03243261, + 1.96474989, + 1.029278, + -3.15658144, + 2.54324058, + 3.4786156, + -0.85779401 + ], + "name": "C5H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])(\\[C:3]([H:8])([H:9])[H:10])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])(\\[C:3]([H:8])([H:9])[H:10])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CC=CCC", + "canonical_isomeric_smiles": "C/C=C/CC", + "canonical_explicit_hydrogen_smiles": "[H][C](=[C]([H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H]/[C](=[C](/[H])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])(\\[C:3]([H:8])([H:9])[H:10])[H:6]", + "molecular_formula": "C5H10", + "standard_inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+", + "inchi_key": "QMMOXUPEWRXHJS-HWKANZROSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+", + "fixed_hydrogen_inchi_key": "QMMOXUPEWRXHJS-HWKANZRONA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QMMOXUPEWRXHJS-HWKANZRONA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](=[C:2](/[C:5]([C:4]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])(\\[C:3]([H:8])([H:9])[H:10])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCC=O": { + "index": "CCC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.67582182, + -1.14815136, + -1.36812698, + -0.35750904, + -0.40822318, + 0.80496577, + 3.0133901, + 2.73565946, + -0.74477837, + 1.10401567, + 2.00714738, + 1.28733544, + -0.88294365, + -1.52522138, + 2.45287235, + 2.00411723, + 2.79747142, + -2.55859856, + 4.54858622, + 1.37561392, + -0.88843715, + 3.77173733, + 4.64562613, + -0.48916998, + 2.12358846, + 1.70130437, + 3.07275176, + -0.2524422, + 3.50441678, + 1.61009959 + ], + "name": "C3H6O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCC=O", + "canonical_isomeric_smiles": "CCC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C3H6O", + "standard_inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", + "inchi_key": "NBBJYMSMWIIQGU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "NBBJYMSMWIIQGU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NBBJYMSMWIIQGU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC": { + "index": "CCCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.8115289, + 2.3914179, + -0.45898189, + -2.7686036, + -2.32483196, + 0.22522256, + 1.38109391, + -0.10071848, + -0.50267943, + -1.38400027, + 0.19992412, + 0.30016013, + 2.03598231, + 3.66572119, + -1.90032048, + 4.83780825, + 2.10287282, + -0.84401587, + 2.67382092, + 3.39022594, + 1.30565982, + -2.42161979, + -3.26399494, + -1.57673972, + -4.79288568, + -2.01535767, + 0.33822218, + -2.1574177, + -3.59854752, + 1.71089041, + 2.3225691, + -1.45836759, + 0.76616899, + 1.53435642, + -0.94068842, + -2.4106499, + -2.27731875, + 1.37587963, + -1.11555775, + -1.6400307, + 1.03738681, + 2.18434051 + ], + "name": "C4H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:4]([C:2]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])([H:5])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:4]([C:2]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC", + "canonical_isomeric_smiles": "CCCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:4]([C:2]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])([H:5])([H:6])[H:7]", + "molecular_formula": "C4H10", + "standard_inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3", + "inchi_key": "IJDNQMDRQITEOD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "IJDNQMDRQITEOD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IJDNQMDRQITEOD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:4]([C:2]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "C#CCCC": { + "index": "C#CCCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.48141446, + -3.7314957, + -2.67840883, + 1.41570327, + -2.1938655, + -1.274717, + -0.45678866, + 3.27446563, + -1.00220234, + 2.50078047, + -0.27028365, + 0.38631637, + 0.42192825, + 1.68501455, + 1.27525619, + -0.32814716, + -5.2038123, + -3.73054122, + 1.14329966, + 4.09881579, + -1.92518363, + -1.58379943, + 4.82227524, + -0.36077299, + -1.55161807, + 2.16326466, + -2.34729122, + 3.39476316, + -1.17521261, + 2.02124428, + 4.01935078, + 0.74246037, + -0.60933585, + 1.30255139, + 2.9899527, + 2.61941459, + -1.12608904, + 0.71904865, + 2.16801138 + ], + "name": "C5H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "C#CCCC", + "canonical_isomeric_smiles": "C#CCCC", + "canonical_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]#[C][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]", + "molecular_formula": "C5H8", + "standard_inchi": "InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3", + "inchi_key": "IBXNCJKFFQIKKY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3", + "fixed_hydrogen_inchi_key": "IBXNCJKFFQIKKY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IBXNCJKFFQIKKY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CC#CCCC": { + "index": "CC#CCCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.34134935, + 2.76346895, + 0.46118884, + 0.55200384, + 1.5023394, + 0.06352607, + -3.64299656, + 4.09677077, + 1.1747071, + 0.86202751, + -3.96713071, + -1.40387081, + 2.94170555, + 0.18707834, + -0.38815449, + 2.72812881, + -2.65355785, + 0.32308269, + -5.20043997, + 3.45577743, + -0.02465086, + -3.45414668, + 6.13821144, + 0.88753488, + -4.03780648, + 3.70812026, + 3.17831037, + -1.04141841, + -3.29228021, + -0.90453454, + 1.24339855, + -3.50005234, + -3.35926804, + 0.9287021, + -6.0500234, + -1.06990473, + 3.50260987, + 0.40660076, + -2.35844403, + 4.46964654, + 1.0770095, + 0.7827587, + 4.55511869, + -3.56109116, + -0.00754665, + 2.25104697, + -2.87601935, + 2.32748996 + ], + "name": "C6H10", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CC#CCCC", + "canonical_isomeric_smiles": "CC#CCCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]#[C][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]", + "molecular_formula": "C6H10", + "standard_inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3", + "inchi_key": "MELUCTCJOARQQG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3", + "fixed_hydrogen_inchi_key": "MELUCTCJOARQQG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MELUCTCJOARQQG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1](#[C:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC#N": { + "index": "CCCC#N", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.05449069, + -3.54607447, + -0.64141325, + 3.08592527, + -1.52709745, + 0.17394594, + -1.21716518, + 2.46893364, + -1.08742128, + 2.91489312, + 1.02313233, + 1.13760296, + 0.16991778, + 1.90962178, + 1.42652752, + -0.44607331, + 4.19357009, + -1.89824392, + -1.00974493, + 0.98701376, + -2.4439155, + -3.24588165, + 2.71138653, + -0.73341617, + 3.84132616, + 1.13579514, + 3.0202242, + 3.92906185, + 2.23898429, + -0.14177152, + -0.96240202, + 0.55292695, + 2.4807483, + 0.20077965, + 3.63017606, + 2.52542194 + ], + "name": "C4H7N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:5]([C:3]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 3.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:5]([C:3]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC#N", + "canonical_isomeric_smiles": "CCCC#N", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]#[N]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:5]([C:3]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10]", + "molecular_formula": "C4H7N", + "standard_inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3", + "inchi_key": "KVNRLNFWIYMESJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "KVNRLNFWIYMESJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KVNRLNFWIYMESJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]#[C:2][C:4]([C:5]([C:3]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC(Cl)(Cl)Cl": { + "index": "CCCC(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.72063818, + 2.52776366, + -1.04348675, + -5.16981231, + 1.0482479, + 1.87265663, + -0.63294817, + -2.05327268, + 1.72416112, + -5.58907583, + -0.35141338, + -6.72109383, + -2.63956187, + -0.03093025, + -0.13796454, + -5.6690378, + 0.22377832, + -3.9214296, + -3.73433414, + -1.34506275, + -2.42728067, + -5.76038507, + -2.34833198, + -7.12907703, + -3.69693861, + 0.14577442, + -7.4225824, + -7.02660849, + 0.74391642, + -7.78857744, + -5.2902315, + 2.19870121, + -3.61141195, + -7.51805621, + -0.11705371, + -3.13278226, + -2.16093894, + -1.89375986, + -3.62583077, + -4.66880086, + -3.03936902, + -1.82941955 + ], + "name": "C4Cl3H7", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "CCCC(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]", + "molecular_formula": "C4H7Cl3", + "standard_inchi": "InChI=1S/C4H7Cl3/c1-2-3-4(5,6)7/h2-3H2,1H3", + "inchi_key": "ABSHBZODGOHLFR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7Cl3/c1-2-3-4(5,6)7/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "ABSHBZODGOHLFR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ABSHBZODGOHLFR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([Cl:2])([Cl:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC(Cl)Cl": { + "index": "CCCC(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.6154292, + -1.87070645, + -1.99625611, + 4.55645681, + -0.49555489, + -3.36611836, + 3.60463529, + 6.00492602, + 2.26725018, + 2.27448797, + -0.46646383, + -0.89572772, + 4.18472272, + 3.41944699, + 1.03511066, + 1.76507282, + 2.18604628, + 0.10887987, + 2.26365347, + 5.86661566, + 3.87460798, + 5.345003, + 6.80980359, + 3.01632766, + 2.88306409, + 7.33403933, + 0.81940452, + 3.0228822, + -1.6387578, + 0.69563142, + 5.39974567, + 3.72598327, + -0.58906252, + 5.05804136, + 2.21740855, + 2.4760072, + 0.42371162, + 2.10290796, + 1.69062283, + 0.94802522, + 3.3820562, + -1.32454365 + ], + "name": "C4Cl2H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC(Cl)Cl", + "canonical_isomeric_smiles": "CCCC(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]", + "molecular_formula": "C4H8Cl2", + "standard_inchi": "InChI=1S/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3", + "inchi_key": "SEQRDAAUNCRFIT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "SEQRDAAUNCRFIT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SEQRDAAUNCRFIT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC(F)(F)F": { + "index": "CCCC(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.28734894, + -1.98216957, + -1.18853063, + 3.85243166, + 0.0181827, + 2.46250728, + 5.54727284, + 1.96996473, + -0.80039825, + -3.61697033, + 0.02750168, + -0.99222849, + 3.68392167, + 0.29166951, + -0.07840958, + -1.06028592, + -0.67932848, + -0.01612725, + 1.03581283, + 1.13105946, + -0.92990066, + -3.67103696, + 0.18216208, + -3.08448172, + -4.0515594, + 1.938035, + -0.33137507, + -5.07788835, + -1.32098997, + -0.3803505, + -1.04683386, + -0.66764216, + 2.0937959, + -0.6106034, + -2.64863181, + -0.63082891, + 0.97653564, + 1.42638447, + -2.98596289, + 0.7260382, + 3.00589729, + -0.0219599 + ], + "name": "C4F3H7", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC(F)(F)F", + "canonical_isomeric_smiles": "CCCC(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]", + "molecular_formula": "C4H7F3", + "standard_inchi": "InChI=1S/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3", + "inchi_key": "LDRPULCXZDDSGE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7F3/c1-2-3-4(5,6)7/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "LDRPULCXZDDSGE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LDRPULCXZDDSGE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([F:2])([F:3])[C:7]([C:6]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCC(F)F": { + "index": "CCCC(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.77308059, + -1.5351041, + -1.63995738, + 3.50774406, + 1.36757855, + 0.99406019, + -4.34792483, + -0.20207063, + -0.91315156, + 2.93409178, + 0.17541457, + -1.21269216, + -1.69460971, + 0.78796853, + -0.61002158, + 0.34257223, + -1.13290512, + -1.09632496, + -5.70699449, + 1.30263586, + -0.66563341, + -4.75945608, + -1.77152599, + 0.37820624, + -4.63892516, + -0.93604177, + -2.80744087, + 2.87672626, + 1.51762124, + -2.76132165, + -1.49797361, + 1.53794412, + 1.32906488, + -1.44278129, + 2.39897829, + -1.96714521, + 0.05437683, + -2.01161882, + -2.93170411, + 0.28001518, + -2.60117897, + 0.39997655 + ], + "name": "C4F2H8", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCC(F)F", + "canonical_isomeric_smiles": "CCCC(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]", + "molecular_formula": "C4H8F2", + "standard_inchi": "InChI=1S/C4H8F2/c1-2-3-4(5)6/h4H,2-3H2,1H3", + "inchi_key": "CPLSOYONVLSMGL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8F2/c1-2-3-4(5)6/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "CPLSOYONVLSMGL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CPLSOYONVLSMGL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([C:6]([C:5]([C:3]([H:7])([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCCC": { + "index": "CCCCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.16089135, + 4.49418011, + -1.75472548, + -0.34429399, + -3.78318007, + 2.97718131, + 0.59774696, + 1.712083, + -1.87203409, + 0.77305541, + -2.53166335, + 0.64430783, + -0.47915041, + 0.0798894, + 0.28092996, + 0.27605742, + 5.51781255, + -3.47759736, + -2.19425117, + 4.6107273, + -1.40827681, + 0.83576655, + 5.50020252, + -0.20245233, + -0.24957912, + -2.56426913, + 4.58052406, + 0.57290623, + -5.52530873, + 3.48940752, + -2.31046608, + -4.30956986, + 2.65961048, + 0.01360424, + 0.94217364, + -3.70063669, + 2.61632429, + 1.55747483, + -1.81046261, + 2.78924828, + -2.30328393, + 0.95113826, + 0.44553276, + -3.68868484, + -1.03046023, + -0.30962618, + 1.11217528, + 2.09345258, + -2.45492617, + -0.13560597, + -0.15197347 + ], + "name": "C5H12", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:4]([C:2]([H:9])([H:10])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:4]([C:2]([H:9])([H:10])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCCC", + "canonical_isomeric_smiles": "CCCCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:4]([C:2]([H:9])([H:10])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])([H:6])([H:7])[H:8]", + "molecular_formula": "C5H12", + "standard_inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3", + "inchi_key": "OFBQJSOFQDEBGM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "OFBQJSOFQDEBGM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OFBQJSOFQDEBGM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:4]([C:2]([H:9])([H:10])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCCCC": { + "index": "CCCCCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.85962989, + -4.32262848, + 0.62444811, + 0.91753954, + 3.87015794, + -1.81454343, + -2.63810503, + -1.56596199, + 0.91549525, + 1.9692986, + 1.1592812, + -1.68931073, + -0.59211542, + 0.01619493, + 2.28764166, + 2.03246174, + 0.16602936, + 0.99566886, + -0.2812815, + -4.50356814, + -0.67081254, + -1.21075076, + -5.14407578, + 2.4277774, + -3.39105292, + -5.37210603, + -0.24538474, + 2.05697955, + 5.19421252, + -0.78317011, + -1.06022115, + 4.07470078, + -1.17083173, + 0.91073489, + 4.56099471, + -3.76148088, + -4.38992111, + -1.51399423, + 1.98787438, + -3.07004804, + -0.71744781, + -0.92804526, + 3.92354852, + 1.20354924, + -2.38832783, + 0.91544462, + -0.12171846, + -2.93682907, + -1.38505207, + 1.88430122, + 2.60781078, + -0.44222241, + -0.71212551, + 4.20418089, + 2.9548723, + -1.65661958, + 0.93616798, + 3.26043451, + 1.30097301, + 2.21697242 + ], + "name": "C6H14", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:6]([C:4]([C:2]([H:10])([H:11])[H:12])([H:15])[H:16])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 0, + 8, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 9, + 1.0 + ], + [ + 1, + 10, + 1.0 + ], + [ + 1, + 11, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 12, + 1.0 + ], + [ + 2, + 13, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 3, + 15, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 16, + 1.0 + ], + [ + 4, + 17, + 1.0 + ], + [ + 5, + 18, + 1.0 + ], + [ + 5, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:6]([C:4]([C:2]([H:10])([H:11])[H:12])([H:15])[H:16])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCCCC", + "canonical_isomeric_smiles": "CCCCCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:6]([C:4]([C:2]([H:10])([H:11])[H:12])([H:15])[H:16])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:7])([H:8])[H:9]", + "molecular_formula": "C6H14", + "standard_inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", + "inchi_key": "VLKZOEOYAKHREP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", + "fixed_hydrogen_inchi_key": "VLKZOEOYAKHREP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VLKZOEOYAKHREP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([C:3]([C:5]([C:6]([C:4]([C:2]([H:10])([H:11])[H:12])([H:15])[H:16])([H:19])[H:20])([H:17])[H:18])([H:13])[H:14])([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCCCl": { + "index": "CCCCCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.33483761, + -0.70564227, + -2.51794041, + 2.00762045, + 1.78402222, + 5.90196909, + 3.76406971, + 1.26267436, + -1.18175476, + 1.5405619, + 1.39272295, + 3.09035819, + 4.03337266, + 0.97167426, + 1.67021142, + 2.71883541, + 0.12108443, + 6.82753167, + 0.30896658, + 2.28135722, + 6.95079965, + 3.46309092, + 3.3061764, + 6.09790786, + 5.586159, + 0.96889495, + -2.14307029, + 3.1748959, + 3.2384936, + -1.5488729, + 0.23011343, + -0.18756857, + 2.84745182, + 0.68737844, + 3.13214136, + 2.36084522, + 5.45719161, + 2.33645199, + 2.31585056, + 4.72864866, + -0.92833451, + 2.13874595 + ], + "name": "C4ClH9", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCCCl", + "canonical_isomeric_smiles": "CCCCCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]", + "molecular_formula": "C4H9Cl", + "standard_inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3", + "inchi_key": "VFWCMGCRMGJXDK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3", + "fixed_hydrogen_inchi_key": "VFWCMGCRMGJXDK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VFWCMGCRMGJXDK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCCF": { + "index": "CCCCF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.11935698, + -1.19692779, + -2.79315204, + -1.87084206, + 0.14424343, + 4.60221064, + 2.84491164, + -0.27680932, + -1.10892932, + -0.75934232, + 0.46586868, + 1.95056716, + 1.88929619, + -0.64801937, + 1.59036141, + -1.75412986, + -1.8220181, + 5.20457553, + -3.78880558, + 0.85015343, + 4.76257161, + -0.6707725, + 1.17180322, + 5.96125281, + 4.6719344, + -1.27800588, + -1.31060726, + 3.07185788, + 1.80072587, + -1.36626262, + -1.99091489, + -0.36882145, + 0.55589148, + -0.7821922, + 2.50159663, + 1.48337682, + 3.27818376, + 0.15021306, + 2.90449745, + 1.83777436, + -2.6033301, + 2.10439071 + ], + "name": "C4FH9", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCCF", + "canonical_isomeric_smiles": "CCCCF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]", + "molecular_formula": "C4H9F", + "standard_inchi": "InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3", + "inchi_key": "FCBJLBCGHCTPAQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9F/c1-2-3-4-5/h2-4H2,1H3", + "fixed_hydrogen_inchi_key": "FCBJLBCGHCTPAQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FCBJLBCGHCTPAQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:5]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCCl": { + "index": "CCCCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.14409096, + -0.52701189, + -2.42518023, + 3.97957389, + 3.69847655, + 2.60205844, + 2.26002996, + 1.50194021, + -1.27820367, + 1.7844205, + 2.13277667, + 1.48124135, + 5.76604798, + 2.73590118, + 2.23887593, + 3.98583557, + 5.58823962, + 1.82804223, + 3.83266802, + 3.8842812, + 4.66698696, + 4.11531433, + 0.59135158, + -1.39131466, + 2.3827654, + 3.25537848, + -2.32190049, + -0.02750244, + 3.11142143, + 1.79693858, + 1.65167078, + 0.38645173, + 2.54759308 + ], + "name": "C3ClH7", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCCl", + "canonical_isomeric_smiles": "CCCCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]", + "molecular_formula": "C3H7Cl", + "standard_inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3", + "inchi_key": "SNMVRZFUUCLYTO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "SNMVRZFUUCLYTO-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SNMVRZFUUCLYTO-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCF": { + "index": "CCCF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.80974219, + 1.99919885, + -0.11975053, + -0.58039768, + -2.73852065, + -2.86199859, + 0.28508596, + 0.6459334, + 0.49771166, + -0.2203252, + -2.16562101, + -0.06434788, + -1.96740203, + -1.43172704, + -3.6370399, + -1.27791836, + -4.67755181, + -3.07371818, + 1.19337231, + -2.52896684, + -3.91147975, + 0.72257265, + 0.96769706, + 2.48010605, + 1.92892834, + 1.24225338, + -0.64833966, + -1.9118896, + -2.71737136, + 1.00394618, + 1.30896705, + -3.33805814, + 0.61489812 + ], + "name": "C3FH7", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCF", + "canonical_isomeric_smiles": "CCCF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]", + "molecular_formula": "C3H7F", + "standard_inchi": "InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3", + "inchi_key": "JRHNUZCXXOTJCA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7F/c1-2-3-4/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "JRHNUZCXXOTJCA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JRHNUZCXXOTJCA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([C:2]([H:5])([H:6])[H:7])([H:10])[H:11])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCl": { + "index": "CCCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.11830158, + 0.48894494, + 0.32628038, + 4.72093442, + 1.7712212, + -0.77484746, + 2.21636193, + 2.94097004, + -0.08195217, + 4.49891265, + 0.62782456, + -2.47341521, + 6.07994055, + 3.22961605, + -1.22493428, + 5.47167125, + 0.5521666, + 0.73783805, + 2.42379458, + 4.00802721, + 1.66255574, + 1.62949615, + 4.15550212, + -1.66309167 + ], + "name": "C2ClH5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCl", + "canonical_isomeric_smiles": "CCCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]", + "molecular_formula": "C2H5Cl", + "standard_inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3", + "inchi_key": "HRYZWHHZPQKTII-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5Cl/c1-2-3/h2H2,1H3", + "fixed_hydrogen_inchi_key": "HRYZWHHZPQKTII-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HRYZWHHZPQKTII-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCN": { + "index": "CCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.61449688, + -0.19075645, + -2.66335767, + -1.94564156, + -0.0747439, + 2.85866478, + 1.47766379, + -0.96405958, + -0.24332577, + -0.52161835, + 0.91470623, + 0.52808948, + 1.26428777, + -0.00049992, + -4.00363394, + 3.91570181, + -1.4524499, + -3.14636757, + -0.64468443, + -0.23211528, + 4.39391745, + -2.74911096, + -1.87905258, + 2.42972826, + -3.41546214, + 1.26697753, + 3.37077813, + 0.68709268, + -2.88383632, + -0.38810591, + 2.92043664, + -1.03109427, + 1.2525782, + -1.82359186, + 1.17787015, + -1.0766066, + 0.35761905, + 2.70578963, + 1.01100105 + ], + "name": "C3H9N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([C:2]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([C:2]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCN", + "canonical_isomeric_smiles": "CCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([C:2]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])([H:5])[H:6]", + "molecular_formula": "C3H9N", + "standard_inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3", + "inchi_key": "WGYKZJWCGVVSQN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3", + "fixed_hydrogen_inchi_key": "WGYKZJWCGVVSQN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WGYKZJWCGVVSQN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([C:2]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCN(C)C": { + "index": "CCCN(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.45252345, + 0.0441685, + 1.40024526, + -2.58409112, + -2.0148418, + 2.90482568, + -0.1503341, + 1.74199756, + 3.15436476, + 2.4145469, + 0.24709825, + -4.87136941, + 0.10356657, + -0.82181663, + -0.72533489, + 0.91181525, + 1.22235164, + -2.58339075, + -3.77245189, + -3.22418201, + 1.75815514, + -3.75060132, + -1.1881319, + 4.41468986, + -1.20887244, + -3.16858173, + 3.86721767, + -1.4160655, + 2.2139184, + 4.70609884, + 1.49388535, + 0.80601965, + 3.93354793, + 0.50602428, + 3.51263631, + 2.17737237, + 1.39437488, + -1.22293161, + -5.88386931, + 2.85137022, + 1.82880253, + -6.1822987, + 4.18233302, + -0.48762106, + -4.33427464, + 1.79678325, + -1.725891, + -0.01732021, + -0.90824957, + -2.24574991, + -1.81236031, + 2.13316008, + 2.58902865, + -1.58988495, + -0.78651479, + 2.24464607, + -3.19262308 + ], + "name": "C5H13N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:3]([H:10])([H:11])[H:12])[C:5]([C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 5, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:3]([H:10])([H:11])[H:12])[C:5]([C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCN(C)C", + "canonical_isomeric_smiles": "CCCN(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:3]([H:10])([H:11])[H:12])[C:5]([C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17]", + "molecular_formula": "C5H13N", + "standard_inchi": "InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3", + "inchi_key": "ZUHZZVMEUAUWHY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3", + "fixed_hydrogen_inchi_key": "ZUHZZVMEUAUWHY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZUHZZVMEUAUWHY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:3]([H:10])([H:11])[H:12])[C:5]([C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCNC": { + "index": "CCCNC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.82566114, + -2.39722837, + 0.80279707, + 3.20952733, + -3.7396481, + 0.04064353, + -1.99899993, + 3.99380933, + -0.71389323, + 0.44623316, + 0.04725265, + -0.3984648, + -1.66929985, + 1.52570707, + 0.75284488, + -0.65502998, + -3.52908349, + 0.3207958, + 3.15571324, + -4.14588702, + -2.01710647, + 4.89225897, + -2.62579161, + 0.49265811, + 3.33268178, + -5.6020529, + 1.00579882, + -0.346584, + 5.19434724, + -0.47638254, + -2.34503782, + 3.68127719, + -2.75419064, + -3.62630294, + 5.04873083, + 0.03851787, + 0.09379632, + -0.25762551, + -2.41801588, + 2.20483404, + 1.13640124, + -0.19897252, + -1.36007223, + 1.87183529, + 2.7892618, + -3.4104951, + 0.42324637, + 0.66325402 + ], + "name": "C4H11N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:4]([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:4]([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCNC", + "canonical_isomeric_smiles": "CCCNC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:4]([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:6]", + "molecular_formula": "C4H11N", + "standard_inchi": "InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3", + "inchi_key": "GVWISOJSERXQBM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "GVWISOJSERXQBM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GVWISOJSERXQBM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:4]([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCNC=O": { + "index": "CCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.53751777, + -2.80334338, + -2.20235401, + 1.50775698, + -3.25089082, + -0.1612684, + 2.53896197, + -1.41023172, + 1.34882379, + -0.15021381, + 5.24266152, + 0.34046827, + 2.60063358, + 1.22052378, + 0.61255719, + 0.01682504, + 2.4856588, + 1.14527868, + 1.77146123, + -5.21427893, + 0.43395005, + 3.59867817, + -2.01911838, + 2.80664093, + 1.26417175, + 6.34689345, + 1.37487086, + 0.14190743, + 5.34729898, + -1.65725383, + -2.00216051, + 6.0231105, + 0.81711035, + 3.04703461, + 1.31149337, + -1.42028937, + 4.14409385, + 2.16433943, + 1.54509304, + -0.33859369, + 2.47452987, + 3.17030372, + -1.49195308, + 1.36903415, + 0.1604526 + ], + "name": "C4H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:6]([C:4]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:6]([C:4]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCNC=O", + "canonical_isomeric_smiles": "CCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:6]([C:4]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8])[H:7]", + "molecular_formula": "C4H9NO", + "standard_inchi": "InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)", + "inchi_key": "SUUDTPGCUKBECW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "SUUDTPGCUKBECW-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SUUDTPGCUKBECW-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:6]([C:4]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCO": { + "index": "CCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.25770304, + 0.40848066, + 2.15321478, + 2.38526187, + 2.03835894, + -1.62203579, + 0.5114876, + -1.3148576, + 1.20912418, + 1.14641518, + -0.55075329, + -1.54381101, + -1.81783625, + -0.08784908, + 3.77083173, + 3.95864243, + 2.13398729, + -0.22667615, + 0.98970363, + 3.45443999, + -1.10618955, + 2.99805982, + 2.40458128, + -3.53385792, + -0.11907689, + -3.25327759, + 1.27087959, + 2.28302739, + -1.22455132, + 2.3136404, + -0.62724054, + -0.52301026, + -2.64237981, + 2.37124404, + -1.97429335, + -2.40243623 + ], + "name": "C3H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCO", + "canonical_isomeric_smiles": "CCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]", + "molecular_formula": "C3H8O", + "standard_inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", + "inchi_key": "BDERNNFJNOPAEC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "BDERNNFJNOPAEC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BDERNNFJNOPAEC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCOC": { + "index": "CCCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.55187515, + -1.34036637, + -1.97582994, + -2.96656825, + -2.67283468, + -1.77121275, + 2.94905553, + 3.22599388, + 2.08865472, + -0.12958806, + 0.19861055, + 0.22540612, + 2.32316156, + 1.6496413, + -0.2044464, + -2.92688598, + -3.846853, + -0.09244222, + -4.59233422, + -1.39123525, + -1.44295532, + -3.21849973, + -3.85521513, + -3.50087774, + 4.72823866, + 4.25273126, + 1.81795744, + 3.17868973, + 2.03123333, + 3.76118577, + 1.3411519, + 4.54740309, + 2.51841798, + -1.66764522, + 1.57148433, + 0.51921598, + -0.05583191, + -0.99584153, + 1.94067092, + 2.09237983, + 2.99020794, + -1.80010299, + 3.86085011, + 0.31770368, + -0.66647739 + ], + "name": "C4H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCOC", + "canonical_isomeric_smiles": "CCCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]", + "molecular_formula": "C4H10O", + "standard_inchi": "InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3", + "inchi_key": "VNKYTQGIUYNRMY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "VNKYTQGIUYNRMY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VNKYTQGIUYNRMY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCOC=O": { + "index": "CCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.09917406, + 0.69822944, + 3.14298555, + -0.97742221, + -0.50981749, + 0.37475016, + -0.09469949, + 0.51547882, + 2.48332317, + 3.79991784, + 0.09798631, + -4.9304621, + 0.91182076, + -1.29199735, + -1.4107556, + 2.00127789, + 0.97642121, + -2.85878507, + -1.44484356, + 1.33892406, + 3.80246523, + 4.24875744, + 1.69456488, + -6.14266914, + 5.4839671, + -0.82978611, + -4.20733426, + 2.77816643, + -1.17514852, + -6.18405538, + 0.05030572, + -2.52342332, + -2.77644647, + 2.4810621, + -2.2625609, + -0.51369229, + 2.95598538, + 2.25107604, + -1.52388709, + 0.46031129, + 2.13204611, + -3.63616651 + ], + "name": "C4H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([C:4]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([C:4]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCOC=O", + "canonical_isomeric_smiles": "CCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([C:4]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])[H:7]", + "molecular_formula": "C4H8O2", + "standard_inchi": "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", + "inchi_key": "KFNNIILCVOLYIR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "KFNNIILCVOLYIR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KFNNIILCVOLYIR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([C:4]([H:8])([H:9])[H:10])([H:13])[H:14])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCOCOC": { + "index": "CCCOCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.2681865, + 3.1798902, + -2.54475149, + 0.83015658, + -0.7662573, + -0.68169784, + -1.69345789, + 1.82770782, + -4.40096579, + 1.700719, + 1.69704266, + -1.40827388, + 1.84777975, + -4.75113721, + 3.0489073, + -0.64086701, + -0.82654354, + 1.59786919, + 0.69905816, + -2.21609228, + 3.76315511, + -2.5156897, + 0.07896385, + -3.67779717, + -3.23034368, + 2.9701359, + -5.13361952, + -0.47173834, + 1.35840397, + -5.97252637, + 2.387782, + 2.72146727, + 0.23175149, + 3.26363879, + 1.49316786, + -2.72536719, + 3.11000311, + -4.54816496, + 1.52530879, + 0.45336908, + -6.06798711, + 2.37439696, + 2.84037848, + -5.46937933, + 4.70110589, + -2.51121691, + -1.67325339, + 1.17943242, + -1.03367049, + 1.14453855, + 2.21397944, + 2.22361054, + -0.98652154, + 4.37550815, + -0.54915802, + -2.41342031, + 5.38659874 + ], + "name": "C5H12O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([O:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([O:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCOCOC", + "canonical_isomeric_smiles": "CCCOCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([O:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]", + "molecular_formula": "C5H12O2", + "standard_inchi": "InChI=1S/C5H12O2/c1-3-4-7-5-6-2/h3-5H2,1-2H3", + "inchi_key": "XDEBEEKYERBCBM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12O2/c1-3-4-7-5-6-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "XDEBEEKYERBCBM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XDEBEEKYERBCBM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([O:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCS": { + "index": "CCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.93356558, + -0.10622712, + -1.54227668, + 1.34252798, + -0.22083733, + 4.78808557, + -0.35786545, + 1.3947254, + 0.52989246, + 0.73723274, + 2.08362167, + 3.17229175, + 1.95754972, + -2.42404666, + -0.53468846, + -0.29951726, + -1.43097362, + 5.18763816, + 2.22238438, + 0.3056068, + 6.57821719, + 2.70963661, + -1.35412165, + 3.75016407, + -1.98208126, + 0.21982053, + 0.8152853, + -0.94104767, + 3.1236952, + -0.39953775, + 2.46762525, + 3.21639005, + 2.98562161, + -0.65278688, + 3.23582209, + 4.20659176 + ], + "name": "C3H8S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCS", + "canonical_isomeric_smiles": "CCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]", + "molecular_formula": "C3H8S", + "standard_inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", + "inchi_key": "SUVIGLJNEAMWEG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "SUVIGLJNEAMWEG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SUVIGLJNEAMWEG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([C:2]([H:6])([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCSC": { + "index": "CCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.72757236, + 2.27885264, + -2.04671273, + -2.751206, + 0.58154815, + 0.17382327, + 4.94245743, + -3.26874144, + -1.28477623, + 2.33388027, + 0.6935459, + -1.30679801, + 2.40902659, + -2.12218727, + -2.02174551, + -2.834477, + -1.43197045, + -0.3854881, + -2.0476787, + 0.68474094, + 2.08916744, + -4.66517802, + 1.38884353, + 0.06390424, + 6.43287696, + -2.0936729, + -2.02989994, + 5.04114093, + -5.19244999, + -1.89629373, + 5.15632793, + -3.23451573, + 0.78223337, + 3.76263225, + 1.62856713, + -2.43770991, + 2.85117986, + 0.8883743, + 0.67740228, + 0.82045886, + -3.24868765, + -1.27467972, + 2.13312089, + -2.3060424, + -4.05710246 + ], + "name": "C4H10S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCSC", + "canonical_isomeric_smiles": "CCCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]", + "molecular_formula": "C4H10S", + "standard_inchi": "InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3", + "inchi_key": "ZOASGOXWEHUTKZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "ZOASGOXWEHUTKZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZOASGOXWEHUTKZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:6])([H:7])[H:8])[C:4]([C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCSCSC": { + "index": "CCCSCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.19054242, + 2.14320478, + -0.31588581, + -0.42486552, + -0.73327695, + -2.62551318, + 2.82317866, + 4.86658507, + -2.00044663, + 3.10031368, + -0.31054859, + -2.49914318, + -3.49111734, + -5.53783075, + -0.1109516, + -0.88417054, + -1.63311077, + 0.67729342, + -3.386021, + -2.96626413, + 1.18588277, + 0.89803699, + 5.13621556, + -1.39395069, + 3.92726777, + 6.52214766, + -1.58558979, + 2.85699618, + 4.50215928, + -4.07614163, + 4.04979866, + -2.11156858, + -1.99372742, + 3.82057942, + 0.14652046, + -4.3701908, + -5.1003841, + -6.66379521, + 0.60698298, + -1.78062983, + -6.55322811, + 0.3812742, + -3.55642666, + -5.32681852, + -2.1890165, + -0.77889015, + 0.02228424, + 1.94947976, + 0.69263051, + -2.91974573, + 1.12879017, + -4.94785587, + -1.68158083, + 0.7446926, + -3.45898622, + -3.24171117, + 3.24059112 + ], + "name": "C5H12S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([S:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([S:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCSCSC", + "canonical_isomeric_smiles": "CCCSCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([S:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]", + "molecular_formula": "C5H12S2", + "standard_inchi": "InChI=1S/C5H12S2/c1-3-4-7-5-6-2/h3-5H2,1-2H3", + "inchi_key": "UURPBBKQQQDCEW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12S2/c1-3-4-7-5-6-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "UURPBBKQQQDCEW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UURPBBKQQQDCEW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([S:2][C:6]([C:7]([C:5]([H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCSS": { + "index": "CCCSS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.57581734, + -3.53065905, + -0.33443909, + 4.18208973, + -0.61089479, + -0.70990184, + -1.08972751, + 5.06874903, + -2.44849733, + 2.13595234, + 2.20057886, + -0.43212269, + 0.34450856, + 2.51861487, + -2.68706787, + 1.37583785, + -3.52607024, + 2.18705438, + -2.48244528, + 5.27801314, + -3.93832687, + -2.04422234, + 5.17692553, + -0.60727415, + 0.13453773, + 6.70334638, + -2.53366153, + 3.38126436, + 3.86176877, + -0.23589201, + 1.16144044, + 2.0920471, + 1.34135769, + 1.49201199, + 2.52755145, + -4.37139917, + -0.93960643, + 0.88964484, + -2.84304413 + ], + "name": "C3H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCSS", + "canonical_isomeric_smiles": "CCCSS", + "canonical_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]", + "molecular_formula": "C3H8S2", + "standard_inchi": "InChI=1S/C3H8S2/c1-2-3-5-4/h4H,2-3H2,1H3", + "inchi_key": "HNXSKKGXEJGBFT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S2/c1-2-3-5-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "HNXSKKGXEJGBFT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HNXSKKGXEJGBFT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:5]([C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCCSSC": { + "index": "CCCSSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.79322998, + -2.59965094, + 1.63697803, + -0.1171826, + -0.87000386, + -0.31074277, + 0.8741642, + -4.47714272, + 3.85400722, + 1.63966633, + 6.23033905, + 2.72765033, + -0.29428932, + 2.00254054, + 1.62704271, + 1.45185788, + 4.09034373, + 0.73303061, + -0.15878993, + -3.22166729, + 5.12059829, + 2.11658608, + -5.71882131, + 4.91696465, + -0.46218784, + -5.69264866, + 2.83049665, + 2.45983892, + 5.47119908, + 4.42663473, + 2.9590385, + 7.69428811, + 2.08592982, + -0.25049224, + 7.01252668, + 3.14739211, + -2.28052281, + 2.59145349, + 1.51362309, + 0.20942465, + 1.57655409, + 3.56096569, + 3.31915775, + 3.33470811, + 0.35234848, + 0.75931072, + 4.87608347, + -1.04213816 + ], + "name": "C4H10S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCCSSC", + "canonical_isomeric_smiles": "CCCSSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]", + "molecular_formula": "C4H10S2", + "standard_inchi": "InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3", + "inchi_key": "PUCHCUYBORIUSM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "PUCHCUYBORIUSM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PUCHCUYBORIUSM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[C:3]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCF": { + "index": "CCF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.54894472, + 1.72770703, + 0.81012215, + 0.92123165, + -0.84905827, + -0.38759756, + -0.33389894, + 1.7498161, + -0.54193166, + 2.82086151, + -0.72295387, + -1.24153295, + -0.16999948, + -2.24846715, + -1.5068889, + 1.0387719, + -1.5528431, + 1.56597652, + -0.67075713, + 2.31303487, + -2.5087959, + 0.88804349, + 3.132648, + 0.26149102 + ], + "name": "C2FH5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCF", + "canonical_isomeric_smiles": "CCF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]", + "molecular_formula": "C2H5F", + "standard_inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3", + "inchi_key": "UHCBBWUQDAVSMS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5F/c1-2-3/h2H2,1H3", + "fixed_hydrogen_inchi_key": "UHCBBWUQDAVSMS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UHCBBWUQDAVSMS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCI": { + "index": "CCI", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "I", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.41423715, + 1.37326264, + 0.46630504, + 7.06509412, + 4.49207877, + 1.54590752, + 4.2915246, + 4.94607306, + 0.8948736, + 7.30058315, + 3.18634833, + 3.12628224, + 8.03548285, + 3.67879513, + -0.10644757, + 7.99688459, + 6.26550595, + 2.07673395, + 4.19284966, + 5.96195071, + -0.90793351, + 3.36443715, + 5.97910028, + 2.38492148 + ], + "name": "C2H5I", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCI", + "canonical_isomeric_smiles": "CCI", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]", + "molecular_formula": "C2H5I", + "standard_inchi": "InChI=1S/C2H5I/c1-2-3/h2H2,1H3", + "inchi_key": "HVTICUPFWKNHNG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5I/c1-2-3/h2H2,1H3", + "fixed_hydrogen_inchi_key": "HVTICUPFWKNHNG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HVTICUPFWKNHNG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:2]([H:4])([H:5])[H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCl": { + "index": "CCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 3.03523887, + -0.26122134, + 0.34167638, + -0.00803459, + 0.29369781, + -0.97872935, + -0.14373988, + 2.25216253, + -1.7079613, + -0.33137597, + -1.08168831, + -2.48994484, + -1.43259907, + 0.01653363, + 0.46867263 + ], + "name": "CClH3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:2]([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:2]([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCl", + "canonical_isomeric_smiles": "CCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:2]([H:3])([H:4])[H:5]", + "molecular_formula": "CH3Cl", + "standard_inchi": "InChI=1S/CH3Cl/c1-2/h1H3", + "inchi_key": "NEHMKBQYUWJMIP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH3Cl/c1-2/h1H3", + "fixed_hydrogen_inchi_key": "NEHMKBQYUWJMIP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NEHMKBQYUWJMIP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:2]([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN": { + "index": "CCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.23613064, + -1.59697294, + 1.37593167, + -0.54874949, + 2.24544511, + -1.15552128, + 1.24837753, + 0.04116036, + -0.56306412, + -1.39955379, + -2.43342499, + 0.85381423, + -0.00924773, + -0.67083276, + 2.98451079, + -0.93474307, + 3.33320441, + 0.55864747, + 0.17213821, + 3.52991948, + -2.56492152, + -2.40466846, + 1.47500546, + -1.74717433, + 1.62133294, + -1.01717972, + -2.33191116, + 3.10852825, + 0.74777163, + 0.02435398 + ], + "name": "C2H7N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:2]([H:6])([H:7])[H:8])([H:9])[H:10])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:2]([H:6])([H:7])[H:8])([H:9])[H:10])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN", + "canonical_isomeric_smiles": "CCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:2]([H:6])([H:7])[H:8])([H:9])[H:10])([H:4])[H:5]", + "molecular_formula": "C2H7N", + "standard_inchi": "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3", + "inchi_key": "QUSNBJAOOMFDIB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "QUSNBJAOOMFDIB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QUSNBJAOOMFDIB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:2]([H:6])([H:7])[H:8])([H:9])[H:10])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(C)C(C)=O": { + "index": "CCN(C)C(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.84246059, + -3.03230198, + 1.52756219, + -1.41556427, + -1.36590635, + 0.04079762, + 0.325173, + 0.49248054, + -0.5438926, + -4.01908045, + -1.47237371, + -1.10431528, + 2.95644922, + 0.43232603, + 0.42421246, + -1.5602396, + 4.75825898, + -0.98273054, + -0.24166883, + 2.55186403, + -2.26159898, + -4.91088814, + 0.33048028, + -1.21900082, + -5.28414102, + -2.63628505, + 0.04510685, + -3.91351306, + -2.29158731, + -3.00961655, + 3.47237914, + 2.364177, + 0.97509626, + 3.05893082, + -0.73424033, + 2.12143486, + 4.21966435, + -0.34766847, + -1.00495912, + -3.45098475, + 4.33205886, + -0.30191058, + -0.40535579, + 5.33315049, + 0.57718507, + -1.79533655, + 6.3137576, + -2.33876509, + 1.53530178, + 3.22122328, + -3.09385307, + -1.35277621, + 1.91347597, + -3.86867969 + ], + "name": "C5H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18])[C:4]([H:8])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18])[C:4]([H:8])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(C)C(C)=O", + "canonical_isomeric_smiles": "CCN(C)C(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18])[C:4]([H:8])([H:9])[H:10]", + "molecular_formula": "C5H11NO", + "standard_inchi": "InChI=1S/C5H11NO/c1-4-6(3)5(2)7/h4H2,1-3H3", + "inchi_key": "MGDNHIJGIWHQBL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO/c1-4-6(3)5(2)7/h4H2,1-3H3", + "fixed_hydrogen_inchi_key": "MGDNHIJGIWHQBL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MGDNHIJGIWHQBL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[C:7]([C:6]([H:14])([H:15])[H:16])([H:17])[H:18])[C:4]([H:8])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(CC)C(C)=O": { + "index": "CCN(CC)C(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.3234222, + -3.46784643, + 0.76489924, + -1.5897864, + -1.68076343, + -0.46947477, + -0.26361075, + 0.2800463, + 0.71118685, + -2.11716774, + -1.67290253, + -3.3017, + -2.10841949, + 1.21913992, + 4.92971239, + 3.67887961, + 1.61678006, + -1.43751092, + 0.16082737, + 0.1350419, + 3.44016579, + 0.99240229, + 2.32360332, + -0.67391016, + -2.88514989, + 0.14647849, + -3.96140833, + -3.49167332, + -3.13208955, + -3.7971213, + -0.32235565, + -2.02053444, + -4.30479949, + -3.85592835, + 0.24593193, + 4.33779836, + -2.31133879, + 3.23086699, + 4.63689636, + -1.81444611, + 0.98762042, + 6.99946942, + 4.58829328, + 3.21514451, + -2.42400363, + 4.69872251, + 1.06378778, + 0.28073228, + 3.69010338, + 0.0659011, + -2.80422713, + 0.50596115, + -1.88016802, + 4.05928445, + 1.84532292, + 1.11151714, + 3.96430849, + -0.10542089, + 2.88758622, + -2.30856771, + 1.17260327, + 3.92850272, + 0.6971055 + ], + "name": "C6H13NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:4]([H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ], + [ + 7, + 19, + 1.0 + ], + [ + 7, + 20, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:4]([H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(CC)C(C)=O", + "canonical_isomeric_smiles": "CCN(CC)C(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:4]([H:9])([H:10])[H:11]", + "molecular_formula": "C6H13NO", + "standard_inchi": "InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3", + "inchi_key": "AJFDBNQQDYLMJN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3", + "fixed_hydrogen_inchi_key": "AJFDBNQQDYLMJN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AJFDBNQQDYLMJN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:18])[H:19])[C:8]([C:6]([H:15])([H:16])[H:17])([H:20])[H:21])[C:4]([H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(C)C": { + "index": "CCN(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.07342654, + 0.18144118, + 0.89682947, + -2.15982586, + -1.42238407, + 1.26977136, + 2.09032151, + -0.75931438, + 2.52597048, + -1.00970325, + 1.55055805, + -3.49768743, + 0.97425172, + 0.28450282, + -1.7621534, + -2.76887438, + -1.32257556, + 3.24845517, + -1.77625943, + -3.42789878, + 0.76654852, + -3.72096217, + -0.85011232, + 0.03296297, + 3.79770206, + 0.34372397, + 2.1902082, + 1.50811089, + -0.46668809, + 4.44281248, + 2.55498473, + -2.73834111, + 2.20519763, + -2.57586731, + 0.28641217, + -3.85956515, + -0.22344982, + 2.05070862, + -5.33701257, + -1.67933046, + 3.30020396, + -2.63700885, + 2.66898702, + 1.48131558, + -1.75987882, + 1.41399908, + -1.58637081, + -2.50771504 + ], + "name": "C4H11N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[C:5]([C:4]([H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[C:5]([C:4]([H:12])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(C)C", + "canonical_isomeric_smiles": "CCN(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[C:5]([C:4]([H:12])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C4H11N", + "standard_inchi": "InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3", + "inchi_key": "DAZXVJBJRMWXJP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11N/c1-4-5(2)3/h4H2,1-3H3", + "fixed_hydrogen_inchi_key": "DAZXVJBJRMWXJP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DAZXVJBJRMWXJP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:3]([H:9])([H:10])[H:11])[C:5]([C:4]([H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(C=O)CC": { + "index": "CCN(C=O)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.56419641, + 2.82990711, + 0.37793414, + -1.94601417, + 0.649038, + -0.21412593, + -0.14096395, + -1.11064083, + -0.7726292, + 3.48014723, + 1.03488347, + -2.67897382, + -1.18524041, + -5.25045551, + 1.06032973, + 2.54064116, + -0.59460728, + -0.47545441, + -1.03289465, + -3.66861843, + -1.29924416, + -3.86661304, + -0.07090406, + -0.34711055, + 3.13116683, + -0.02402035, + -4.37278144, + 2.41261789, + 2.85161261, + -2.68134549, + 5.51097507, + 1.40367561, + -2.44915062, + -2.38105332, + -4.32095471, + 2.49154067, + 0.73484648, + -5.49730776, + 1.82393382, + -1.99906751, + -7.10455382, + 0.5801206, + 2.99441716, + 0.42519146, + 1.32361474, + 3.70706508, + -2.34269227, + -0.57655718, + -2.84662935, + -3.69155662, + -2.26449487, + 0.43274208, + -4.57397448, + -2.54557824 + ], + "name": "C5H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16])[C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16])[C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(C=O)CC", + "canonical_isomeric_smiles": "CCN(C=O)CC", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16])[C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8]", + "molecular_formula": "C5H11NO", + "standard_inchi": "InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3", + "inchi_key": "SUAKHGWARZSWIH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "SUAKHGWARZSWIH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SUAKHGWARZSWIH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16])[C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(C)CC": { + "index": "CCN(C)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.20159209, + -0.36772823, + 0.80943034, + 0.94598132, + 0.06911925, + 3.4465275, + -4.28093227, + 1.09396793, + 1.34435156, + 2.06863854, + -1.72716097, + -3.38298455, + -1.74351522, + 1.34944915, + -0.12554675, + 2.55034366, + -0.49611166, + -0.81526761, + 1.49211381, + 2.02759112, + 3.8374001, + 2.53032343, + -1.17770007, + 3.92503757, + -0.62897773, + -0.39876346, + 4.74178973, + -4.17937339, + 1.64260952, + 3.32535883, + -4.88492769, + -0.92703592, + 1.27377469, + -5.67612669, + 2.27912522, + 0.34458141, + 0.79942237, + -0.51319376, + -4.54306523, + 1.18282695, + -3.57881383, + -3.26453853, + 3.78505794, + -1.93760811, + -4.48088451, + -2.11842228, + 0.90198174, + -2.08454709, + -1.03992834, + 3.2883956, + -0.12733502, + 3.36285033, + 1.36114622, + -1.12428471, + 3.96428822, + -1.65436978, + 0.13898484 + ], + "name": "C5H13N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:5]([C:3]([H:10])([H:11])[H:12])([H:16])[H:17])[C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 5, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:5]([C:3]([H:10])([H:11])[H:12])([H:16])[H:17])[C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(C)CC", + "canonical_isomeric_smiles": "CCN(C)CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:5]([C:3]([H:10])([H:11])[H:12])([H:16])[H:17])[C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19]", + "molecular_formula": "C5H13N", + "standard_inchi": "InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3", + "inchi_key": "GNVRJGIVDSQCOP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3", + "fixed_hydrogen_inchi_key": "GNVRJGIVDSQCOP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GNVRJGIVDSQCOP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:7])([H:8])[H:9])([C:5]([C:3]([H:10])([H:11])[H:12])([H:16])[H:17])[C:6]([C:4]([H:13])([H:14])[H:15])([H:18])[H:19]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNC(N)=[NH2+]": { + "index": "CCNC(N)=[NH2+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "N", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.4832265, + 1.73384076, + 0.16267051, + 0.51819634, + 2.19510473, + 2.71814765, + -1.03234171, + -0.07455375, + -0.94260628, + 1.99908779, + 3.06793655, + -1.2370864, + -2.85688625, + -4.26723117, + -1.04737868, + -2.51932854, + -1.88994464, + 0.5505408, + 1.68169752, + 3.60310839, + 3.3403717, + -0.77543052, + 1.29631504, + 3.8333096, + -1.13435633, + -0.06494002, + -2.85167907, + 2.22415772, + 2.73971167, + -3.12394593, + 3.06844319, + 4.44068951, + -0.40458598, + -3.9433847, + -5.69176063, + -0.05270554, + -3.96443285, + -3.76803857, + -2.71204027, + -1.00633204, + -5.10790552, + -1.58330935, + -4.3104678, + -0.99001023, + 1.06514517, + -1.54786412, + -2.44030348, + 2.31468387 + ], + "name": "C3H10N3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:7])[H:8])([N:3]([C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])[H:9])=[N+:4]([H:10])[H:11]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 2.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:7])[H:8])([N:3]([C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])[H:9])=[N+:4]([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNC(N)=[NH2+]", + "canonical_isomeric_smiles": "CCNC(N)=[NH2+]", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[C]([H])([H])[C]([H])([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[C]([H])([H])[C]([H])([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:7])[H:8])([N:3]([C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])[H:9])=[N+:4]([H:10])[H:11]", + "molecular_formula": "C3H10N3", + "standard_inchi": "InChI=1S/C3H9N3/c1-2-6-3(4)5/h2H2,1H3,(H4,4,5,6)/p+1", + "inchi_key": "KEWLVUBYGUZFKX-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C3H9N3/c1-2-6-3(4)5/h2H2,1H3,(H4,4,5,6)/p+1/fC3H10N3/h6H,4-5H2/q+1", + "fixed_hydrogen_inchi_key": "KEWLVUBYGUZFKX-JAIZVLARNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "KEWLVUBYGUZFKX-JAIZVLARNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:7])[H:8])([N:3]([C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])[H:9])=[N+:4]([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNC(C)=O": { + "index": "CCNC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.82426175, + -3.41959793, + 1.38926107, + 0.61505046, + -1.89786095, + 0.36910868, + -0.26828258, + 0.23513971, + -0.75114672, + 3.47303784, + -2.29072497, + 0.41758617, + -2.65338349, + 3.7103998, + 0.82510004, + -2.78404898, + 1.15737764, + -0.52214076, + 1.03993307, + 1.42699856, + -1.4665094, + 4.26885539, + -1.17689923, + 1.94730881, + 4.27099188, + -1.71893074, + -1.36863373, + 3.90374387, + -4.25409551, + 0.82054153, + -1.34513506, + 4.98343412, + -0.18467423, + -2.00511294, + 3.46749951, + 2.7502603, + -4.47457776, + 4.65344581, + 0.9310758, + -3.97032463, + -0.13439278, + 0.53826303, + -3.64307541, + 1.52614376, + -2.35026235 + ], + "name": "C4H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])[C:4]([H:8])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])[C:4]([H:8])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNC(C)=O", + "canonical_isomeric_smiles": "CCNC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])[C:4]([H:8])([H:9])[H:10]", + "molecular_formula": "C4H9NO", + "standard_inchi": "InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)", + "inchi_key": "PMDCZENCAXMSOU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "PMDCZENCAXMSOU-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PMDCZENCAXMSOU-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7])[C:4]([H:8])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNC(=O)CC": { + "index": "CCNC(=O)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.98518665, + -2.88525442, + -0.2445846, + 1.06464743, + -0.83172921, + 0.24609379, + -0.69459883, + 0.30074795, + -1.28833734, + 0.5021497, + -0.36413414, + 4.96371283, + -4.10499413, + 0.2932895, + -4.39027884, + 2.0019902, + 0.47254034, + 2.599721, + -1.73141536, + -1.01792447, + -3.48168494, + -1.56298951, + 1.88307551, + -0.74150234, + -1.45977408, + 0.01877026, + 4.52711186, + 1.12614107, + 0.69139556, + 6.65391609, + 0.80182197, + -2.36772956, + 5.32505373, + -5.0179216, + -0.9208002, + -5.78337552, + -5.42221619, + 0.56389458, + -2.85110304, + -3.7568727, + 2.09146094, + -5.25781202, + 3.99616253, + 0.0200878, + 2.8925224, + 1.81764578, + 2.50057614, + 2.35251868, + -0.33701661, + -1.13178788, + -4.98506059, + -2.13767771, + -3.0190458, + -2.91491137 + ], + "name": "C5H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8])[C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8])[C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNC(=O)CC", + "canonical_isomeric_smiles": "CCNC(=O)CC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8])[C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16]", + "molecular_formula": "C5H11NO", + "standard_inchi": "InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)", + "inchi_key": "ABMDIECEEGFXNC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "ABMDIECEEGFXNC-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ABMDIECEEGFXNC-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:7]([C:5]([H:12])([H:13])[H:14])([H:17])[H:18])[H:8])[C:6]([C:4]([H:9])([H:10])[H:11])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNC=O": { + "index": "CCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.91447438, + -3.38234747, + 1.09556005, + 0.90844939, + -1.54216427, + 2.02875105, + 1.040018, + 0.78851786, + 0.91740674, + -0.01666386, + 2.08620871, + -3.43669028, + 2.02389642, + 1.26736567, + -1.63538231, + -0.2338921, + -1.74829146, + 3.70364859, + 0.00337796, + 2.16178551, + 1.72537918, + -0.73483172, + 3.97268099, + -2.94915578, + 0.74719628, + 2.20788108, + -5.3914786, + -1.55302884, + 0.71382458, + -3.44871625, + 2.89805938, + -0.42760538, + -2.370322, + 3.52768815, + 2.66487962, + -1.52535576 + ], + "name": "C3H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNC=O", + "canonical_isomeric_smiles": "CCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])[H:6]", + "molecular_formula": "C3H7NO", + "standard_inchi": "InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)", + "inchi_key": "KERBAAIBDHEFDD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "KERBAAIBDHEFDD-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KERBAAIBDHEFDD-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([C:4]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNCC": { + "index": "CCNCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.21340386, + -0.5694354, + -1.0029935, + -2.74919611, + 2.63112585, + 1.19565353, + 2.25413299, + -4.2115356, + 0.70017692, + -0.82316146, + 2.1184617, + -0.8543635, + 1.66574302, + -1.38235679, + 0.82824795, + 0.44270365, + -0.88100996, + -2.80501671, + -3.60343842, + 4.49685455, + 1.07464391, + -4.25720022, + 1.19325945, + 1.04010158, + -1.96774151, + 2.57918896, + 3.15662605, + 0.61735844, + -5.36459273, + 1.13883734, + 2.95744154, + -4.71059799, + -1.14107847, + 3.64564194, + -4.61482141, + 2.13629093, + 0.83275071, + 3.24267016, + -0.53479743, + -1.59531077, + 2.68149642, + -2.73789304, + 3.37713691, + -0.27742423, + 0.49048378, + 0.98248645, + -1.04194555, + 2.76933776 + ], + "name": "C4H11N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNCC", + "canonical_isomeric_smiles": "CCNCC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])[H:6]", + "molecular_formula": "C4H11N", + "standard_inchi": "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", + "inchi_key": "HPNMFZURTQLUMO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "HPNMFZURTQLUMO-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HPNMFZURTQLUMO-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:2]([H:7])([H:8])[H:9])([H:13])[H:14])([C:5]([C:3]([H:10])([H:11])[H:12])([H:15])[H:16])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCO": { + "index": "CCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.81489035, + 0.42519986, + -2.08294045, + -1.28994331, + 0.22894555, + 1.25095601, + 1.53548662, + 0.20077876, + 0.59527566, + 3.57647956, + 0.13236148, + -2.46408666, + -2.21370416, + 2.00336189, + 0.76408302, + -1.41169859, + 0.00642094, + 3.27932724, + -2.2282631, + -1.38318692, + 0.25469654, + 2.55479618, + 1.70912427, + 1.58875048, + 2.27691687, + -1.59079607, + 1.26842389 + ], + "name": "C2H6O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CCO", + "canonical_isomeric_smiles": "CCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]", + "molecular_formula": "C2H6O", + "standard_inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", + "inchi_key": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "LFQSCWFLJHTTHZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LFQSCWFLJHTTHZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOC(C)=O": { + "index": "CCOC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.45400991, + 2.17908918, + 1.36094776, + 1.14932582, + -1.25484467, + 0.93079657, + -0.11459361, + 0.53562582, + 2.24015503, + 0.37252485, + 0.36729934, + 5.06791507, + 2.25098908, + -3.3214535, + -2.96173254, + 0.90985194, + -1.04202124, + -1.80501011, + 0.86242945, + 2.23173163, + 5.80580144, + 1.92261597, + -0.94379268, + 5.41591711, + -1.30300047, + -0.41460319, + 5.97351081, + 4.30310138, + -3.11206188, + -2.72409328, + 1.7479112, + -3.39711794, + -4.99445222, + 1.60764502, + -5.11142428, + -2.02253306, + 1.83454091, + 0.64555387, + -2.42881771, + -1.01483519, + -0.94530955, + -2.42065089 + ], + "name": "C4H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14])[C:4]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14])[C:4]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOC(C)=O", + "canonical_isomeric_smiles": "CCOC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C](=[O])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14])[C:4]([H:7])([H:8])[H:9]", + "molecular_formula": "C4H8O2", + "standard_inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", + "inchi_key": "XEKOWRVHYACXOJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "XEKOWRVHYACXOJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XEKOWRVHYACXOJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:5]([H:10])([H:11])[H:12])([H:13])[H:14])[C:4]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOC(=O)CC": { + "index": "CCOC(=O)CC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.18108839, + 2.47675714, + -1.22317242, + -0.37706641, + -1.28897644, + 0.83387938, + 0.88957067, + 0.33144541, + -0.68141304, + -4.79426615, + -1.07871369, + -0.32801881, + 4.85597787, + 1.43403699, + -3.09097972, + -2.8382341, + -0.42799935, + 1.65977903, + 3.4010672, + -0.63924764, + -1.7485334, + -4.2497117, + -0.1840007, + -2.15726384, + -4.90941846, + -3.12406735, + -0.56965481, + -6.62238825, + -0.33114918, + 0.22847115, + 6.46011066, + 0.54507484, + -4.05440414, + 5.53417592, + 2.77245644, + -1.73344879, + 3.62663882, + 2.38554414, + -4.45077858, + -2.91230001, + 1.57437165, + 1.93127794, + -3.37472807, + -1.38548133, + 3.42201375, + 2.93380501, + -2.05862854, + -3.14301731, + 4.42883745, + -1.57828802, + -0.207513 + ], + "name": "C5H10O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:4]([H:8])([H:9])[H:10])([H:14])[H:15])[C:7]([C:5]([H:11])([H:12])[H:13])([H:16])[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:4]([H:8])([H:9])[H:10])([H:14])[H:15])[C:7]([C:5]([H:11])([H:12])[H:13])([H:16])[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOC(=O)CC", + "canonical_isomeric_smiles": "CCOC(=O)CC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[O][C](=[O])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:4]([H:8])([H:9])[H:10])([H:14])[H:15])[C:7]([C:5]([H:11])([H:12])[H:13])([H:16])[H:17]", + "molecular_formula": "C5H10O2", + "standard_inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", + "inchi_key": "FKRCODPIKNYEAC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "FKRCODPIKNYEAC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FKRCODPIKNYEAC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:4]([H:8])([H:9])[H:10])([H:14])[H:15])[C:7]([C:5]([H:11])([H:12])[H:13])([H:16])[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOC=O": { + "index": "CCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.96517738, + -0.71321048, + 3.19268728, + 1.87908074, + -1.62310482, + -0.8959709, + 1.40909511, + -2.1930009, + 1.4948725, + -0.22133755, + 2.3668992, + -1.92510523, + 2.33344775, + 1.01584419, + -1.43788882, + 1.20187456, + -4.15331247, + 1.91085943, + -1.2803887, + 2.49377358, + -0.2017246, + 0.12193582, + 4.28642578, + -2.60471463, + -1.33143205, + 1.36926675, + -3.36443625, + 3.39456605, + 1.95112381, + 0.11329154, + 3.53069171, + 1.05853498, + -3.09954707 + ], + "name": "C3H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOC=O", + "canonical_isomeric_smiles": "CCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11])[H:6]", + "molecular_formula": "C3H6O2", + "standard_inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", + "inchi_key": "WBJINCZRORDGAQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "WBJINCZRORDGAQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WBJINCZRORDGAQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:4]([H:7])([H:8])[H:9])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOCC": { + "index": "CCOCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.26002497, + -0.50146183, + -0.08883622, + 3.09966692, + -1.06156547, + -3.1909707, + -3.9015353, + 0.29360612, + 2.55543776, + 2.30797592, + 0.10148652, + -0.69241937, + -1.2676939, + 1.11868533, + 1.86833567, + 1.78525187, + -0.60541627, + -4.71239432, + 3.10947845, + -3.13782815, + -2.91937335, + 4.96521946, + -0.42196237, + -3.64452076, + -5.02460185, + 0.44148374, + 0.84422645, + -3.94571807, + -1.61370464, + 3.14918618, + -4.67673587, + 1.54700336, + 4.04019348, + 3.47618783, + -0.55601414, + 0.80587187, + 2.63523663, + 2.11977279, + -0.79370736, + -0.06148038, + 1.08538526, + 3.51995543, + -1.33253116, + 3.03171402, + 1.11764231 + ], + "name": "C4H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOCC", + "canonical_isomeric_smiles": "CCOCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]", + "molecular_formula": "C4H10O", + "standard_inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", + "inchi_key": "RTZKZFJDLAIYFH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "RTZKZFJDLAIYFH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RTZKZFJDLAIYFH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOP(=O)([O-])OC": { + "index": "CCOP(=O)([O-])OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.13553935, + -3.54424323, + 2.34212459, + 2.37919842, + -1.47920387, + 0.16007257, + -0.9996135, + 1.24290396, + 2.41921658, + -2.02250468, + -1.29853567, + -1.8215742, + 0.28011473, + 3.40051663, + 1.49903904, + -2.09799949, + -3.47732118, + -5.98656673, + -1.74732751, + -3.72270398, + -3.1415402, + -0.33544096, + -1.3039206, + 0.82666321, + -1.08148275, + 4.92542229, + 1.12918293, + 1.28190749, + 3.01848442, + -0.2699505, + 1.55769323, + 3.95878255, + 2.99583323, + -0.60914639, + -2.27961428, + -6.7593767, + -2.09232892, + -5.36873144, + -6.83598977, + -3.9206042, + -2.67445394, + -6.39435755, + -3.10247877, + -5.03110998, + -2.338315, + 0.08739464, + -4.58980891, + -2.75629964 + ], + "name": "C3H8O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O-:2])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 7, + 2.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O-:2])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOP(=O)([O-])OC", + "canonical_isomeric_smiles": "CCOP(=O)([O-])OC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O-])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O-])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O-:2])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C3H8O4P", + "standard_inchi": "InChI=1S/C3H9O4P/c1-3-7-8(4,5)6-2/h3H2,1-2H3,(H,4,5)/p-1", + "inchi_key": "XMNQCSOOUOJOLR-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/C3H9O4P/c1-3-7-8(4,5)6-2/h3H2,1-2H3,(H,4,5)/p-1/fC3H8O4P/q-1", + "fixed_hydrogen_inchi_key": "XMNQCSOOUOJOLR-MJIVUZARNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "XMNQCSOOUOJOLR-MJIVUZARNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O-:2])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:7]([C:6]([H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOP(=O)(O)OC": { + "index": "CCOP(=O)(O)OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.37436084, + 2.06726618, + 1.82783521, + 2.28772073, + 0.75276655, + -2.44732298, + -1.28782958, + 3.91253492, + -1.69310545, + -1.74567919, + -0.83420084, + -0.25827807, + -3.86561643, + 4.12324214, + -0.81204604, + -2.87662353, + -5.07146086, + 0.54615536, + -0.64125004, + -3.32001987, + 0.10004971, + 0.12336243, + 1.46938693, + -0.55291518, + 3.47628943, + 2.18442972, + -2.27153938, + -4.94208753, + 2.4509341, + -1.46563242, + -3.90867825, + 4.25310701, + 1.22735033, + -4.60582627, + 5.85854413, + -1.64687326, + -4.09660497, + -5.06847104, + -1.14745673, + -2.28354642, + -6.99489007, + 0.8518071, + -3.96284783, + -4.43949511, + 2.14293941, + 0.61498012, + -3.25211901, + 1.74886692, + 0.40467493, + -3.90719911, + -1.624685 + ], + "name": "C3H9O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][H:9])([O:3][C:5]([H:10])([H:11])[H:12])[O:4][C:7]([C:6]([H:13])([H:14])[H:15])([H:16])[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 7, + 2.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][H:9])([O:3][C:5]([H:10])([H:11])[H:12])[O:4][C:7]([C:6]([H:13])([H:14])[H:15])([H:16])[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOP(=O)(O)OC", + "canonical_isomeric_smiles": "CCOP(=O)(O)OC", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][H:9])([O:3][C:5]([H:10])([H:11])[H:12])[O:4][C:7]([C:6]([H:13])([H:14])[H:15])([H:16])[H:17]", + "molecular_formula": "C3H9O4P", + "standard_inchi": "InChI=1S/C3H9O4P/c1-3-7-8(4,5)6-2/h3H2,1-2H3,(H,4,5)", + "inchi_key": "XMNQCSOOUOJOLR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9O4P/c1-3-7-8(4,5)6-2/h3H2,1-2H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "XMNQCSOOUOJOLR-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XMNQCSOOUOJOLR-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][H:9])([O:3][C:5]([H:10])([H:11])[H:12])[O:4][C:7]([C:6]([H:13])([H:14])[H:15])([H:16])[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOP(=O)(OC)OC": { + "index": "CCOP(=O)(OC)OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.39906198, + -2.93660898, + -0.2335059, + -3.3541575, + 0.85212344, + 0.53405066, + 0.964041, + 0.42946123, + 2.85104672, + 0.79120497, + 1.34203565, + -2.09272225, + -4.68059344, + -0.06369318, + 2.73518121, + 3.53381535, + -0.35844544, + 2.65438122, + 0.20645978, + 2.53437744, + -6.48778814, + 0.06504154, + 0.42171595, + -4.54357525, + -0.49948225, + -0.13445939, + 0.25520906, + -5.4483082, + -1.90382415, + 2.26042689, + -6.19553213, + 1.20642789, + 3.25212937, + -3.53119497, + -0.29285501, + 4.41128419, + 3.89673879, + -1.62160665, + 1.056214, + 4.09850852, + -1.37276771, + 4.34549459, + 4.75021133, + 1.35456972, + 2.44289321, + -0.58362134, + 1.89589455, + -8.32763478, + -0.96724787, + 4.18994725, + -5.94547695, + 2.15501922, + 3.18641771, + -6.84646766, + 1.33255751, + -1.11220299, + -5.108598, + -1.88819968, + -0.26100085, + -4.67608168 + ], + "name": "C4H11O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O:2][C:5]([H:10])([H:11])[H:12])([O:3][C:6]([H:13])([H:14])[H:15])[O:4][C:8]([C:7]([H:16])([H:17])[H:18])([H:19])[H:20]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 8, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 7, + 18, + 1.0 + ], + [ + 7, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O:2][C:5]([H:10])([H:11])[H:12])([O:3][C:6]([H:13])([H:14])[H:15])[O:4][C:8]([C:7]([H:16])([H:17])[H:18])([H:19])[H:20]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOP(=O)(OC)OC", + "canonical_isomeric_smiles": "CCOP(=O)(OC)OC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O:2][C:5]([H:10])([H:11])[H:12])([O:3][C:6]([H:13])([H:14])[H:15])[O:4][C:8]([C:7]([H:16])([H:17])[H:18])([H:19])[H:20]", + "molecular_formula": "C4H11O4P", + "standard_inchi": "InChI=1S/C4H11O4P/c1-4-8-9(5,6-2)7-3/h4H2,1-3H3", + "inchi_key": "JQVXMIPNQMYRPE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11O4P/c1-4-8-9(5,6-2)7-3/h4H2,1-3H3", + "fixed_hydrogen_inchi_key": "JQVXMIPNQMYRPE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JQVXMIPNQMYRPE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O:2][C:5]([H:10])([H:11])[H:12])([O:3][C:6]([H:13])([H:14])[H:15])[O:4][C:8]([C:7]([H:16])([H:17])[H:18])([H:19])[H:20]" + }, + "keywords": {}, + "constraints": {} + }, + "CCS": { + "index": "CCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.15778889, + 0.89617004, + 1.11800467, + 3.40828923, + -2.56099592, + -0.27638947, + 3.07645052, + 0.25750701, + -0.02552834, + 0.05102999, + 3.42734439, + 1.49914874, + 3.26710213, + -3.45916914, + 1.54750312, + 1.8880644, + -3.38691758, + -1.44342028, + 5.21563508, + -3.05739085, + -1.13085637, + 3.39281658, + 1.13029589, + -1.87266655, + 4.41728636, + 0.99002149, + 1.32102298 + ], + "name": "C2H6S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CCS", + "canonical_isomeric_smiles": "CCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]", + "molecular_formula": "C2H6S", + "standard_inchi": "InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3", + "inchi_key": "DNJIEGIFACGWOD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "DNJIEGIFACGWOD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DNJIEGIFACGWOD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:2]([H:5])([H:6])[H:7])([H:8])[H:9])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSCC": { + "index": "CCSCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.38595541, + 0.78211882, + -1.04013188, + -0.20838749, + -4.347896, + -0.96333533, + 2.82509506, + 3.88490881, + -1.30270885, + -1.84425468, + -2.36829882, + -2.33789148, + 1.98004772, + 1.15202223, + -1.71330455, + 1.8364091, + -4.10309733, + -1.35314351, + -0.79505027, + -6.21416535, + -1.56053809, + -0.45167229, + -4.17990954, + 1.11236732, + 4.83697339, + 4.08676685, + -1.63847283, + 1.85773456, + 5.09680902, + -2.66598188, + 2.4051778, + 4.50744643, + 0.65562656, + -3.81201455, + -2.77047652, + -2.05812371, + -1.34815507, + -2.38187039, + -4.37552932, + 2.34871224, + 0.59180877, + -3.68298949, + 3.08947354, + -0.02334421, + -0.43698039 + ], + "name": "C4H10S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSCC", + "canonical_isomeric_smiles": "CCSCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]", + "molecular_formula": "C4H10S", + "standard_inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3", + "inchi_key": "LJSQFQKUNVCTIA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "LJSQFQKUNVCTIA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LJSQFQKUNVCTIA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:2]([H:6])([H:7])[H:8])([H:12])[H:13])[C:5]([C:3]([H:9])([H:10])[H:11])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSS": { + "index": "CCSS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.5688822, + -3.54610443, + -0.09223523, + 0.02680872, + -0.58102456, + -2.06073124, + 3.69957971, + 2.70236052, + -0.35200145, + 2.88664322, + 1.28425821, + -2.75465628, + 2.27950345, + -5.01390409, + -2.09073556, + 2.4662209, + 4.33412326, + -0.04446961, + 3.68831832, + 1.49225618, + 1.27129319, + 5.65256315, + 3.33470563, + -0.57345719, + 2.50662855, + 2.59095248, + -4.30465216, + 4.38635323, + 0.02068677, + -3.39376994 + ], + "name": "C2H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSS", + "canonical_isomeric_smiles": "CCSS", + "canonical_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C2H6S2", + "standard_inchi": "InChI=1S/C2H6S2/c1-2-4-3/h3H,2H2,1H3", + "inchi_key": "YENZEWKLSIXGBO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S2/c1-2-4-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "YENZEWKLSIXGBO-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YENZEWKLSIXGBO-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSSC": { + "index": "CCSSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.97709522, + -1.67691227, + 0.42791952, + 2.36789333, + -2.67231768, + -1.50396328, + -3.00701149, + -0.99802229, + -2.28828616, + 2.72235259, + 2.3973624, + -2.70951046, + 4.09022794, + 0.28474273, + -1.47573636, + -3.13311566, + -2.66979372, + -3.55679183, + -4.88534444, + -0.55599139, + -1.55733392, + -2.26901654, + 0.60010743, + -3.30605114, + 2.20879749, + 1.91647526, + -4.65868385, + 4.01220557, + 4.01110399, + -2.8286582, + 0.97120772, + 2.80993352, + -1.68370357, + 4.42755159, + 0.83751444, + 0.48638944, + 5.87811719, + -0.04975618, + -2.38383139 + ], + "name": "C3H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSSC", + "canonical_isomeric_smiles": "CCSSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]", + "molecular_formula": "C3H8S2", + "standard_inchi": "InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3", + "inchi_key": "XLTBPTGNNLIKRW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S2/c1-3-5-4-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "XLTBPTGNNLIKRW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XLTBPTGNNLIKRW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:5]([C:4]([H:9])([H:10])[H:11])([H:12])[H:13])[C:3]([H:6])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSSCC": { + "index": "CCSSCC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.42096608, + 2.38234211, + 1.62017042, + -0.4285003, + 1.78228503, + -2.28298797, + -2.78003913, + -0.17417299, + 5.4394329, + 4.83437284, + 1.86692501, + -2.41388189, + -2.3053659, + -0.35778125, + 2.53455946, + 2.53553467, + 0.18209567, + -2.71508123, + -4.04408574, + -1.73338425, + 6.06841739, + -3.80598309, + 1.57937023, + 5.90909672, + -0.95636133, + -0.30391641, + 6.47227359, + 4.80051072, + 2.92316852, + -0.60980132, + 6.55787955, + 0.72129913, + -2.51278413, + 4.91426723, + 3.22605381, + -3.97090629, + -4.0643139, + -0.38586219, + 1.3965072, + -1.18630831, + -2.01774737, + 2.0790002, + 2.46354263, + -0.62716625, + -4.62509476, + 2.68483609, + -1.45379928, + -1.40331675 + ], + "name": "C4H10S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSSCC", + "canonical_isomeric_smiles": "CCSSCC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[C]([H])([H])[S][S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14]", + "molecular_formula": "C4H10S2", + "standard_inchi": "InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3", + "inchi_key": "CETBSQOFQKLHHZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "CETBSQOFQKLHHZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CETBSQOFQKLHHZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:6]([C:4]([H:10])([H:11])[H:12])([H:15])[H:16])[C:5]([C:3]([H:7])([H:8])[H:9])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CF": { + "index": "CF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 2.50960959, + -0.33061379, + -0.27990303, + -0.03131981, + 0.10875246, + -0.17583155, + -0.86834304, + -1.08298284, + 1.27246923, + -0.44570566, + 2.0910924, + 0.22049759, + -0.92331453, + -0.39198275, + -1.96642704 + ], + "name": "CFH3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:2]([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:2]([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CF", + "canonical_isomeric_smiles": "CF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:2]([H:3])([H:4])[H:5]", + "molecular_formula": "CH3F", + "standard_inchi": "InChI=1S/CH3F/c1-2/h1H3", + "inchi_key": "NBVXSUQYWXRMNV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH3F/c1-2/h1H3", + "fixed_hydrogen_inchi_key": "NBVXSUQYWXRMNV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NBVXSUQYWXRMNV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:2]([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CI": { + "index": "CI", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "I", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 3.32397814, + -0.33543787, + -0.13249516, + 2.74594317, + 3.14495894, + 1.83763638, + 0.75071453, + 3.2933649, + 2.34731915, + 3.95315118, + 3.18429091, + 3.53724445, + 3.188392, + 4.69538486, + 0.59676027 + ], + "name": "CH3I", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:2]([H:3])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:2]([H:3])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CI", + "canonical_isomeric_smiles": "CI", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:2]([H:3])([H:4])[H:5]", + "molecular_formula": "CH3I", + "standard_inchi": "InChI=1S/CH3I/c1-2/h1H3", + "inchi_key": "INQOMBQAUSQDDS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH3I/c1-2/h1H3", + "fixed_hydrogen_inchi_key": "INQOMBQAUSQDDS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "INQOMBQAUSQDDS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:2]([H:3])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "ClC(Cl)(Cl)C(Cl)(Cl)Cl": { + "index": "ClC(Cl)(Cl)C(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "C", + "C" + ], + "geometry": [ + 0.54645086, + 1.4536747, + 3.77239986, + -0.56151435, + -3.59979575, + 1.97403541, + -3.93675987, + 0.58179156, + 0.7186208, + -0.4680237, + -1.28931615, + -3.9508606, + 0.74357209, + 3.6406936, + -1.70418955, + 4.00113836, + -0.67137634, + -0.86803875, + -0.6674936, + -0.30026454, + 1.20216798, + 0.81773582, + 0.25616208, + -1.28103782 + ], + "name": "C2Cl6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:7]([Cl:2])([Cl:3])[C:8]([Cl:4])([Cl:5])[Cl:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 6, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:7]([Cl:2])([Cl:3])[C:8]([Cl:4])([Cl:5])[Cl:6]" + } + } + ], + "attributes": { + "canonical_smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[Cl][C]([Cl])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[Cl][C]([Cl])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:7]([Cl:2])([Cl:3])[C:8]([Cl:4])([Cl:5])[Cl:6]", + "molecular_formula": "C2Cl6", + "standard_inchi": "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8", + "inchi_key": "VHHHONWQHHHLTI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2Cl6/c3-1(4,5)2(6,7)8", + "fixed_hydrogen_inchi_key": "VHHHONWQHHHLTI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VHHHONWQHHHLTI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:7]([Cl:2])([Cl:3])[C:8]([Cl:4])([Cl:5])[Cl:6]" + }, + "keywords": {}, + "constraints": {} + }, + "ClC(Cl)C(Cl)(Cl)Cl": { + "index": "ClC(Cl)C(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "C", + "C", + "H" + ], + "geometry": [ + -1.66425272, + 3.5431635, + 2.50027878, + 0.52609289, + -1.21292082, + 4.40015526, + -0.52764187, + -3.74887168, + -1.19159209, + 2.6990373, + 0.7613633, + -1.1706443, + -2.47133302, + 0.99375156, + -3.03162594, + -1.40961943, + 0.17636765, + 1.96487041, + -0.43371145, + -0.37838254, + -0.72023258, + -3.2829039, + -0.64844176, + 2.19170739 + ], + "name": "C2Cl5H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:6]([Cl:2])([C:7]([Cl:3])([Cl:4])[Cl:5])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:6]([Cl:2])([C:7]([Cl:3])([Cl:4])[Cl:5])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "ClC(Cl)C(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "ClC(Cl)C(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([Cl])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([Cl])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:6]([Cl:2])([C:7]([Cl:3])([Cl:4])[Cl:5])[H:8]", + "molecular_formula": "C2HCl5", + "standard_inchi": "InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H", + "inchi_key": "BNIXVQGCZULYKV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2HCl5/c3-1(4)2(5,6)7/h1H", + "fixed_hydrogen_inchi_key": "BNIXVQGCZULYKV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BNIXVQGCZULYKV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:6]([Cl:2])([C:7]([Cl:3])([Cl:4])[Cl:5])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "ClC(Cl)Cl": { + "index": "ClC(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "H" + ], + "geometry": [ + -1.17355674, + 2.92997852, + 0.21374669, + 1.37659859, + -1.8363583, + 1.37338169, + 0.00593826, + -0.84027476, + -3.79867929, + -0.87381435, + -0.36481427, + -0.59649619, + -2.68527943, + -1.28197721, + -0.30858911 + ], + "name": "CCl3H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([Cl:3])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([Cl:3])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "ClC(Cl)Cl", + "canonical_isomeric_smiles": "ClC(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([Cl:3])[H:5]", + "molecular_formula": "CHCl3", + "standard_inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H", + "inchi_key": "HEDRZPFGACZZDS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CHCl3/c2-1(3)4/h1H", + "fixed_hydrogen_inchi_key": "HEDRZPFGACZZDS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HEDRZPFGACZZDS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([Cl:2])([Cl:3])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl": { + "index": "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C" + ], + "geometry": [ + -4.24235744, + -3.23130739, + 2.62947573, + -5.22310558, + 2.45635507, + 1.18344622, + 1.05034721, + -5.59888286, + 1.55013363, + -1.19279696, + 5.59826877, + -1.68547287, + 5.43199258, + -2.2690019, + -0.86167479, + 4.19753984, + 3.15962037, + -2.72095883, + -1.9460858, + -1.51102874, + 1.05640604, + -2.38168228, + 1.0395099, + 0.39577001, + 0.44555985, + -2.51216846, + 0.56195499, + -0.53008174, + 2.42502772, + -0.8663465, + 2.35365788, + -1.09330901, + -0.55166914, + 1.85079131, + 1.34935183, + -1.33263771 + ], + "name": "C6Cl6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:8]([Cl:2])[c:10]([Cl:4])[c:12]([Cl:6])[c:11]([Cl:5])[c:9]1[Cl:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 2.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 7, + 9, + 1.0 + ], + [ + 8, + 10, + 2.0 + ], + [ + 9, + 11, + 2.0 + ], + [ + 10, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:8]([Cl:2])[c:10]([Cl:4])[c:12]([Cl:6])[c:11]([Cl:5])[c:9]1[Cl:3]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl", + "canonical_isomeric_smiles": "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl", + "canonical_explicit_hydrogen_smiles": "[Cl][c]1[c]([Cl])[c]([Cl])[c]([Cl])[c]([Cl])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[Cl][c]1[c]([Cl])[c]([Cl])[c]([Cl])[c]([Cl])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:8]([Cl:2])[c:10]([Cl:4])[c:12]([Cl:6])[c:11]([Cl:5])[c:9]1[Cl:3]", + "molecular_formula": "C6Cl6", + "standard_inchi": "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", + "inchi_key": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", + "fixed_hydrogen_inchi_key": "CKAPSXZOOQJIBF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CKAPSXZOOQJIBF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:8]([Cl:2])[c:10]([Cl:4])[c:12]([Cl:6])[c:11]([Cl:5])[c:9]1[Cl:3]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1cc(Cl)c(Cl)c(Cl)c1Cl": { + "index": "Clc1cc(Cl)c(Cl)c(Cl)c1Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H" + ], + "geometry": [ + 2.18995476, + 6.2522536, + 1.25345057, + -4.13210798, + -0.708047, + 5.01365584, + 3.38416565, + 2.90385272, + -3.5800249, + -3.08616902, + -4.19714382, + 0.15123436, + 0.60452019, + -2.28454686, + -4.00387498, + -1.02311656, + 2.64302229, + 2.69029423, + 0.69392898, + 3.40439381, + 0.91134369, + -2.15178024, + 0.27518727, + 2.50042972, + 1.17356485, + 1.9849438, + -1.25347152, + -1.64803544, + -1.26641716, + 0.45935711, + -0.02514312, + -0.36007613, + -1.47447764, + -1.34073132, + 3.78777698, + 4.32581474 + ], + "name": "C6Cl5H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:6]([H:12])[c:8]([Cl:2])[c:10]([Cl:4])[c:11]([Cl:5])[c:9]1[Cl:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 2.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 7, + 9, + 2.0 + ], + [ + 8, + 10, + 2.0 + ], + [ + 9, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:6]([H:12])[c:8]([Cl:2])[c:10]([Cl:4])[c:11]([Cl:5])[c:9]1[Cl:3]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1cc(Cl)c(Cl)c(Cl)c1Cl", + "canonical_isomeric_smiles": "Clc1cc(Cl)c(Cl)c(Cl)c1Cl", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([Cl])[c]([Cl])[c]([Cl])[c]([Cl])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([Cl])[c]([Cl])[c]([Cl])[c]([Cl])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:6]([H:12])[c:8]([Cl:2])[c:10]([Cl:4])[c:11]([Cl:5])[c:9]1[Cl:3]", + "molecular_formula": "C6HCl5", + "standard_inchi": "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", + "inchi_key": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", + "fixed_hydrogen_inchi_key": "CEOCDNVZRAIOQZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CEOCDNVZRAIOQZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:6]([H:12])[c:8]([Cl:2])[c:10]([Cl:4])[c:11]([Cl:5])[c:9]1[Cl:3]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1cc(Cl)cc(Cl)c1": { + "index": "Clc1cc(Cl)cc(Cl)c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 1.40476829, + -0.50998509, + 5.76319918, + -5.49858866, + -1.30355464, + -1.78858028, + 4.088788, + 1.76447923, + -3.94388165, + -1.90700613, + -0.73495641, + 1.78265515, + 2.34912967, + 0.6074979, + 0.85111788, + -0.63131021, + 0.19136293, + -2.55375429, + 0.54354208, + -0.11615412, + 2.61271069, + -2.45975129, + -0.60294632, + -0.80530948, + 1.80590737, + 0.77917275, + -1.72840437, + -3.3954356, + -1.38157971, + 3.04709565, + 4.23492524, + 1.08946338, + 1.52584989, + -1.04077728, + 0.29747119, + -4.57494045 + ], + "name": "C6Cl3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:8]([Cl:2])[c:6]([H:12])[c:9]([Cl:3])[c:5]1[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 2.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 8, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:8]([Cl:2])[c:6]([H:12])[c:9]([Cl:3])[c:5]1[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1cc(Cl)cc(Cl)c1", + "canonical_isomeric_smiles": "Clc1cc(Cl)cc(Cl)c1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([Cl])[c]([H])[c]([Cl])[c]([H])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([Cl])[c]([H])[c]([Cl])[c]([H])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:8]([Cl:2])[c:6]([H:12])[c:9]([Cl:3])[c:5]1[H:11]", + "molecular_formula": "C6H3Cl3", + "standard_inchi": "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H", + "inchi_key": "XKEFYDZQGKAQCN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H", + "fixed_hydrogen_inchi_key": "XKEFYDZQGKAQCN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XKEFYDZQGKAQCN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:8]([Cl:2])[c:6]([H:12])[c:9]([Cl:3])[c:5]1[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1ccc(Cl)cc1": { + "index": "Clc1ccc(Cl)cc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.64645608, + 1.94121, + -4.26472839, + 3.71754883, + -1.9093073, + 4.22645272, + -2.17645889, + -1.39844984, + -0.5954984, + 0.63076966, + 2.00858822, + -1.57580371, + -0.54854387, + -2.20103932, + 1.32574019, + 2.27359724, + 1.16352793, + 0.28594943, + -1.62403193, + 0.74257475, + -2.00733232, + 1.67001047, + -0.91009213, + 1.80065671, + -4.00728606, + -2.31012097, + -0.84457275, + 1.04953927, + 3.67782849, + -2.63162573, + -1.13130568, + -3.78032451, + 2.44610898, + 4.09578227, + 2.06838061, + 0.5064117 + ], + "name": "C6Cl2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]([H:12])[c:4]1[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1ccc(Cl)cc1", + "canonical_isomeric_smiles": "Clc1ccc(Cl)cc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Cl])[c]([H])[c]([H])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Cl])[c]([H])[c]([H])[c]1[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]([H:12])[c:4]1[H:10]", + "molecular_formula": "C6H4Cl2", + "standard_inchi": "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H", + "inchi_key": "OCJBOOLMMGQPQU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H", + "fixed_hydrogen_inchi_key": "OCJBOOLMMGQPQU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OCJBOOLMMGQPQU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1cccc(Cl)c1": { + "index": "Clc1cccc(Cl)c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.19079905, + -1.85742289, + -4.17495038, + 5.18991161, + -0.59472425, + 1.73148272, + -2.19346316, + -1.30024245, + 3.34205854, + -3.30356706, + -1.67449712, + 0.99274493, + 0.40379279, + -0.97874794, + 3.54478659, + 0.80031704, + -1.39481371, + -0.9391614, + -1.85422356, + -1.61170906, + -1.18980185, + 1.92814236, + -1.02103403, + 1.44464757, + -3.35218794, + -1.17036778, + 4.99442203, + -5.32425717, + -1.91598709, + 0.811485, + 1.21674302, + -0.65601262, + 5.40495758, + 1.9541089, + -1.43072165, + -2.63086994 + ], + "name": "C6Cl2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]1[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 2.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]1[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1cccc(Cl)c1", + "canonical_isomeric_smiles": "Clc1cccc(Cl)c1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Cl])[c]([H])[c]([Cl])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([Cl])[c]([H])[c]([Cl])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]1[H:12]", + "molecular_formula": "C6H4Cl2", + "standard_inchi": "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H", + "inchi_key": "ZPQOPVIELGIULI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H", + "fixed_hydrogen_inchi_key": "ZPQOPVIELGIULI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZPQOPVIELGIULI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([Cl:2])[c:6]1[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1ccccc1": { + "index": "Clc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.95116935, + 2.453782, + -2.35758484, + 4.61489125, + -1.97305435, + 2.48395168, + 2.65313096, + -0.60239919, + 3.64533805, + 4.75141609, + -2.09338387, + -0.15582466, + 0.99112511, + 0.76979115, + 2.15976482, + 3.06320312, + -0.69629682, + -1.62833048, + 1.17179849, + 0.7369409, + -0.45844631, + 6.0189844, + -2.91182761, + 3.64404814, + 2.48977341, + -0.58559107, + 5.66214851, + 6.27586355, + -3.05456976, + -1.10535593, + -0.46977708, + 1.7825549, + 3.17685623, + 3.21882435, + -0.70960876, + -3.6700595 + ], + "name": "C6ClH5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1ccccc1", + "canonical_isomeric_smiles": "Clc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Cl])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Cl])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]", + "molecular_formula": "C6H5Cl", + "standard_inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H", + "inchi_key": "MVPPADPHJFYWMZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H", + "fixed_hydrogen_inchi_key": "MVPPADPHJFYWMZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MVPPADPHJFYWMZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "Clc1ccccc1Cl": { + "index": "Clc1ccccc1Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.66566731, + 0.47885998, + -2.77861202, + 5.30462013, + -0.99430416, + -2.68797234, + 0.86674484, + -0.4428432, + 4.58496059, + 3.411341, + -1.12857841, + 4.63558662, + -0.33679271, + 0.07803365, + 2.2846043, + 4.71875017, + -1.3678535, + 2.37939441, + 1.01498072, + -0.07112529, + 0.02267255, + 3.58163155, + -0.82328581, + 0.08641248, + -0.10346295, + -0.16411803, + 6.35555384, + 4.31212446, + -1.55937782, + 6.40819471, + -2.30927439, + 0.66603862, + 2.37167318, + 6.65933301, + -2.05256172, + 2.26920284 + ], + "name": "C6Cl2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[Cl:2]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[Cl:2]" + } + } + ], + "attributes": { + "canonical_smiles": "Clc1ccccc1Cl", + "canonical_isomeric_smiles": "Clc1ccccc1Cl", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Cl])[c]([Cl])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([Cl])[c]([Cl])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[Cl:2]", + "molecular_formula": "C6H4Cl2", + "standard_inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", + "inchi_key": "RFFLAFLAYFXFSW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", + "fixed_hydrogen_inchi_key": "RFFLAFLAYFXFSW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RFFLAFLAYFXFSW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[Cl:2]" + }, + "keywords": {}, + "constraints": {} + }, + "ClCC(Cl)(Cl)Cl": { + "index": "ClCC(Cl)(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "Cl", + "C", + "C", + "H", + "H" + ], + "geometry": [ + 5.07870159, + 1.22139141, + 0.69068854, + 1.32188318, + -3.76485884, + 1.21191441, + -1.32016322, + 1.13408814, + 2.19034043, + -1.93365547, + -1.41327257, + -2.61335767, + 2.38790139, + 0.64633337, + -1.27226311, + 0.26129515, + -0.81798226, + -0.07461634, + 3.09852186, + -0.47238977, + -2.84658114, + 1.67147035, + 2.45079218, + -1.94342781 + ], + "name": "C2Cl4H2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([C:6]([Cl:2])([Cl:3])[Cl:4])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([C:6]([Cl:2])([Cl:3])[Cl:4])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "ClCC(Cl)(Cl)Cl", + "canonical_isomeric_smiles": "ClCC(Cl)(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([Cl])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([C:6]([Cl:2])([Cl:3])[Cl:4])([H:7])[H:8]", + "molecular_formula": "C2H2Cl4", + "standard_inchi": "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2", + "inchi_key": "QVLAWKAXOMEXPM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H2Cl4/c3-1-2(4,5)6/h1H2", + "fixed_hydrogen_inchi_key": "QVLAWKAXOMEXPM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QVLAWKAXOMEXPM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:5]([C:6]([Cl:2])([Cl:3])[Cl:4])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "ClCC(Cl)Cl": { + "index": "ClCC(Cl)Cl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "Cl", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 1.86184725, + 4.76898693, + -0.33954941, + -0.80918603, + -2.85007174, + -1.17701727, + 0.48020378, + -0.20511828, + 3.43571575, + -0.27208451, + 2.27346749, + -1.00436507, + 0.74252907, + -0.13232939, + 0.08377192, + -0.35968987, + 2.13168117, + -3.04174903, + -2.16090132, + 2.74593957, + -0.24212755, + 2.77116292, + -0.3114229, + -0.42530723 + ], + "name": "C2Cl3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([C:5]([Cl:2])([Cl:3])[H:8])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([C:5]([Cl:2])([Cl:3])[H:8])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "ClCC(Cl)Cl", + "canonical_isomeric_smiles": "ClCC(Cl)Cl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([C:5]([Cl:2])([Cl:3])[H:8])([H:6])[H:7]", + "molecular_formula": "C2H3Cl3", + "standard_inchi": "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2", + "inchi_key": "UBOXGVDOUJQMTN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2", + "fixed_hydrogen_inchi_key": "UBOXGVDOUJQMTN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UBOXGVDOUJQMTN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:4]([C:5]([Cl:2])([Cl:3])[H:8])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "ClCCCl": { + "index": "ClCCCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.29627389, + 2.42745504, + -1.73743432, + -1.88014121, + -0.51869605, + 4.62070825, + 1.43736145, + 0.74902775, + 1.03403678, + -1.36152029, + 0.82260424, + 1.58473961, + 2.46452617, + 1.60652125, + 2.64424169, + 2.034286, + -1.26325242, + 0.80237936, + -2.39763611, + -0.30914289, + 0.16369778, + -2.01165802, + 2.81943688, + 1.49922489 + ], + "name": "C2Cl2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([Cl:2])([H:7])[H:8])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([Cl:2])([H:7])[H:8])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "ClCCCl", + "canonical_isomeric_smiles": "ClCCCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[C]([H])([H])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([Cl:2])([H:7])[H:8])([H:5])[H:6]", + "molecular_formula": "C2H4Cl2", + "standard_inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2", + "inchi_key": "WSLDOOZREJYCGB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2", + "fixed_hydrogen_inchi_key": "WSLDOOZREJYCGB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WSLDOOZREJYCGB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([C:4]([Cl:2])([H:7])[H:8])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "ClCCl": { + "index": "ClCCl", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "Cl", + "Cl", + "C", + "H", + "H" + ], + "geometry": [ + 0.89560427, + -0.87922794, + -1.65795578, + -0.53520124, + 3.87744461, + 1.02706582, + -0.74027291, + 0.49697738, + 0.99452707, + -2.74744754, + -0.0173121, + 0.9708261, + 0.09371356, + -0.21531671, + 2.75779906 + ], + "name": "CCl2H2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([Cl:2])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([Cl:2])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "ClCCl", + "canonical_isomeric_smiles": "ClCCl", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([Cl])[Cl]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([Cl:2])([H:4])[H:5]", + "molecular_formula": "CH2Cl2", + "standard_inchi": "InChI=1S/CH2Cl2/c2-1-3/h1H2", + "inchi_key": "YMWUJEATGCHHMB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2Cl2/c2-1-3/h1H2", + "fixed_hydrogen_inchi_key": "YMWUJEATGCHHMB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YMWUJEATGCHHMB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[Cl:1][C:3]([Cl:2])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CN": { + "index": "CN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.04475891, + 1.34779373, + 0.4068944, + 0.51555761, + -1.09701464, + -0.84462833, + 0.039121, + 1.29627393, + 2.33170481, + 1.35965323, + 2.64181798, + -0.14669385, + -0.61641505, + -2.61387422, + -0.01437968, + 2.48024436, + -1.75470599, + -0.68506179, + 0.05197998, + -0.81470336, + -2.83357884 + ], + "name": "CH5N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([H:3])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([H:3])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CN", + "canonical_isomeric_smiles": "CN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([H:3])[H:4]", + "molecular_formula": "CH5N", + "standard_inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3", + "inchi_key": "BAVYZALUXZFZLV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH5N/c1-2/h2H2,1H3", + "fixed_hydrogen_inchi_key": "BAVYZALUXZFZLV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BAVYZALUXZFZLV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([H:3])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CN(C)C": { + "index": "CN(C)C", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.4098038, + 0.53735361, + 0.25569421, + 2.23458561, + 1.32307274, + -0.14429952, + -1.48690381, + -0.8540417, + -1.82146066, + -0.68345627, + -0.68189805, + 2.7150578, + 3.51371785, + -0.34347298, + -0.14475059, + 2.49100475, + 2.2702596, + -1.98935329, + 2.82653703, + 2.58826745, + 1.35240192, + -0.57911453, + -2.6852578, + -2.02665894, + -1.31021438, + 0.11983136, + -3.60251908, + -3.45883596, + -1.16681117, + -1.43786381, + -2.68714289, + -1.34508032, + 2.90161193, + 0.61160406, + -2.25699193, + 2.94435026, + -0.24378601, + 0.65401873, + 4.17577217 + ], + "name": "C3H9N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CN(C)C", + "canonical_isomeric_smiles": "CN(C)C", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]", + "molecular_formula": "C3H9N", + "standard_inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3", + "inchi_key": "GETQZCLCWQTVFV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9N/c1-4(2)3/h1-3H3", + "fixed_hydrogen_inchi_key": "GETQZCLCWQTVFV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GETQZCLCWQTVFV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CCN(C)C=O": { + "index": "CCN(C)C=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.61957723, + -3.49667933, + 2.39505854, + -1.02068587, + -2.50087643, + 1.02177912, + -1.35847347, + -0.26492015, + -0.29259138, + -3.61195058, + 1.2336181, + 0.09009394, + 2.08252121, + 2.82867352, + -0.98643211, + 0.59896242, + 0.57161317, + -2.05861773, + 0.71168713, + -3.58080277, + 0.85501533, + -4.69533936, + 1.47587602, + -1.64488905, + -3.17134943, + 3.06864076, + 0.92974776, + -4.78376708, + 0.27095792, + 1.45405564, + 3.74074789, + 3.22635004, + -2.1614681, + 2.7923762, + 2.37609664, + 0.86012632, + 0.94727247, + 4.53880127, + -0.91408769, + 1.95504648, + -0.94401249, + -2.42728586, + -0.23952548, + 1.1404414, + -3.83190299 + ], + "name": "C4H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CCN(C)C=O", + "canonical_isomeric_smiles": "CCN(C)C=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7]", + "molecular_formula": "C4H9NO", + "standard_inchi": "InChI=1S/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3", + "inchi_key": "FJLHLDBEZKTSOK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3", + "fixed_hydrogen_inchi_key": "FJLHLDBEZKTSOK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FJLHLDBEZKTSOK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:8])([H:9])[H:10])[C:6]([C:5]([H:11])([H:12])[H:13])([H:14])[H:15])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC": { + "index": "CNC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.5528668, + 0.34128389, + 0.5846701, + -0.86937462, + 1.80898854, + -1.70540164, + 1.2357698, + -1.76232371, + 0.41424574, + -0.16120924, + 1.44984394, + 2.07812929, + -1.79414666, + 0.71425907, + -3.19633513, + 0.93386603, + 2.47605068, + -2.41316417, + -1.96730291, + 3.45612863, + -1.27700161, + 1.3875036, + -2.83447069, + 2.14692899, + 3.16765473, + -1.13957714, + -0.11513886, + 0.62352725, + -3.04374382, + -1.03590947 + ], + "name": "C2H7N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC", + "canonical_isomeric_smiles": "CNC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[H:4]", + "molecular_formula": "C2H7N", + "standard_inchi": "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3", + "inchi_key": "ROSDSFDQCJNGOL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7N/c1-3-2/h3H,1-2H3", + "fixed_hydrogen_inchi_key": "ROSDSFDQCJNGOL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ROSDSFDQCJNGOL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:5])([H:6])[H:7])([C:3]([H:8])([H:9])[H:10])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(N)=[NH2+]": { + "index": "CNC(N)=[NH2+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "N", + "N", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.20526905, + 0.7205483, + -0.22750938, + -1.89427168, + 0.8479256, + -2.12453146, + 0.30350566, + -1.61339995, + 0.65928094, + 0.76667991, + 2.82933199, + 0.56568308, + 2.1058899, + -2.18232702, + 2.77788484, + -2.20697684, + 2.53921495, + -2.92711395, + -2.48867993, + -0.79361173, + -2.97998528, + -0.73445135, + -3.07637212, + -0.02626533, + 0.03339276, + 4.46237383, + -0.07961461, + 1.85660346, + 2.99345908, + 2.1494757, + 2.25258108, + -0.55850623, + 4.06176921, + 1.45613367, + -3.7762937, + 3.89098757, + 4.00754557, + -2.63465385, + 2.12026524 + ], + "name": "C2H8N3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:6])[H:7])([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])=[N+:4]([H:9])[H:10]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:6])[H:7])([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])=[N+:4]([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(N)=[NH2+]", + "canonical_isomeric_smiles": "CNC(N)=[NH2+]", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[C]([H])([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[C]([H])([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:6])[H:7])([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])=[N+:4]([H:9])[H:10]", + "molecular_formula": "C2H8N3", + "standard_inchi": "InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1", + "inchi_key": "CHJJGSNFBQVOTG-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1/fC2H8N3/h5H,3-4H2/q+1", + "fixed_hydrogen_inchi_key": "CHJJGSNFBQVOTG-DFVOVGMBNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "CHJJGSNFBQVOTG-DFVOVGMBNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:6])[H:7])([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])=[N+:4]([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(C)=O": { + "index": "CNC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.25487756, + 2.9812842, + -0.0927124, + -0.08480764, + 1.06223588, + -0.71160496, + 0.42221392, + -0.85259179, + 0.91034292, + 0.64118668, + 0.74177954, + -3.44207048, + -0.10293627, + -0.69815983, + 3.58752131, + 1.40488206, + -2.31956801, + 0.15580701, + 2.67639039, + 1.10972093, + -3.68266667, + -0.43006451, + 2.04106694, + -4.6718916, + 0.19623385, + -1.18320293, + -4.09732629, + 0.54087023, + -2.38663108, + 4.519262, + 0.88159781, + 0.98877022, + 4.31493992, + -2.08527562, + -0.45884169, + 3.90899453 + ], + "name": "C3H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:6])[C:4]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:6])[C:4]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(C)=O", + "canonical_isomeric_smiles": "CNC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:6])[C:4]([H:7])([H:8])[H:9]", + "molecular_formula": "C3H7NO", + "standard_inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)", + "inchi_key": "OHLUUHNLEMFGTQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "OHLUUHNLEMFGTQ-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OHLUUHNLEMFGTQ-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:6])[C:4]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)C(C)NC(C)=O": { + "index": "CNC(=O)C(C)NC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.39131038, + -3.68170386, + -4.00531402, + 0.09735666, + 1.14370718, + 3.82009734, + 1.29585402, + -3.94434932, + -1.69203969, + 0.07083391, + 2.21699382, + 1.73252055, + -0.03007822, + 4.7753608, + 1.58367643, + 0.5792101, + -2.08270459, + -0.03180768, + 1.9312277, + -6.53118696, + -0.57219026, + -0.55401733, + 6.29989791, + 3.78370135, + -2.43007631, + 0.69074165, + -1.96368435, + 0.07922845, + 0.55144302, + -0.66186442, + -0.00489574, + 5.62015178, + -0.10332704, + 0.66348098, + -2.48614426, + 1.82564792, + 3.02081216, + -6.21803599, + 1.17588775, + 3.03534024, + -7.6964264, + -1.84654165, + 0.15403183, + -7.47434966, + -0.09839198, + 0.88277464, + 6.00778924, + 5.25092498, + -0.5350877, + 8.29979105, + 3.32270782, + -2.37647825, + 5.88375938, + 4.57775005, + -2.87559989, + 2.53400709, + -2.65889321, + -3.91069264, + 0.15580139, + -0.61406517, + -2.452641, + -0.62159576, + -3.62440051, + 1.59105637, + 1.25195881, + -1.89249878 + ], + "name": "C6H12N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:10]([C:4](=[O:2])[N:5]([C:8]([H:16])([H:17])[H:18])[H:11])([C:9]([H:19])([H:20])[H:21])[H:22])[H:12])[C:7]([H:13])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ], + [ + 8, + 9, + 1.0 + ], + [ + 8, + 18, + 1.0 + ], + [ + 8, + 19, + 1.0 + ], + [ + 8, + 20, + 1.0 + ], + [ + 9, + 21, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:10]([C:4](=[O:2])[N:5]([C:8]([H:16])([H:17])[H:18])[H:11])([C:9]([H:19])([H:20])[H:21])[H:22])[H:12])[C:7]([H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)C(C)NC(C)=O", + "canonical_isomeric_smiles": "CNC(=O)C(C)NC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([N]([H])[C](=[O])[C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([N]([H])[C](=[O])[C]([H])([H])[H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:10]([C:4](=[O:2])[N:5]([C:8]([H:16])([H:17])[H:18])[H:11])([C:9]([H:19])([H:20])[H:21])[H:22])[H:12])[C:7]([H:13])([H:14])[H:15]", + "molecular_formula": "C6H12N2O2", + "standard_inchi": "InChI=1S/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)/t4-/m0/s1", + "inchi_key": "VHCVPWSUVMHJLL-BYPYZUCNSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)/t4-/m0/s1/f/h7-8H", + "fixed_hydrogen_inchi_key": "VHCVPWSUVMHJLL-LVPQXUFANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VHCVPWSUVMHJLL-LVPQXUFANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:10]([C:4](=[O:2])[N:5]([C:8]([H:16])([H:17])[H:18])[H:11])([C:9]([H:19])([H:20])[H:21])[H:22])[H:12])[C:7]([H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CC(N)=O": { + "index": "CNC(=O)CC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.53784755, + -2.97780757, + 2.02405028, + -1.08804179, + 2.78564347, + -1.85256184, + 0.45935157, + -2.75358353, + 1.07531725, + 0.4915808, + 1.28517124, + -1.07645623, + -1.61237508, + -3.47899946, + 2.45129544, + 2.53984865, + 2.06730448, + 0.32546729, + 0.167959, + -1.56395097, + -1.46867619, + 2.94008291, + 4.63312664, + 1.15432846, + -3.32959104, + -2.78029211, + 1.98258069, + -1.23496174, + -3.93841653, + 4.28765982, + 3.778359, + 0.68575304, + 0.90843041, + 1.57162039, + -2.27744603, + -2.76659822, + -1.72508925, + -1.89945408, + -2.29829211, + 2.17560961, + 5.97227316, + -0.32013215, + 5.00421645, + 4.88075789, + 1.4659024, + 2.00375432, + 5.03071981, + 2.96636212 + ], + "name": "C4H8N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:9])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:8]([H:14])([H:15])[H:16])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:9])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:8]([H:14])([H:15])[H:16])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CC(N)=O", + "canonical_isomeric_smiles": "CNC(=O)CC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:9])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:8]([H:14])([H:15])[H:16])[H:11])([H:12])[H:13]", + "molecular_formula": "C4H8N2O2", + "standard_inchi": "InChI=1S/C4H8N2O2/c1-6-4(8)2-3(5)7/h2H2,1H3,(H2,5,7)(H,6,8)", + "inchi_key": "ZTIZMENJNZDJFS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8N2O2/c1-6-4(8)2-3(5)7/h2H2,1H3,(H2,5,7)(H,6,8)/f/h6H,5H2", + "fixed_hydrogen_inchi_key": "ZTIZMENJNZDJFS-WQDBGGICNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZTIZMENJNZDJFS-WQDBGGICNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:9])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:8]([H:14])([H:15])[H:16])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CC(=O)NC": { + "index": "CNC(=O)CC(=O)NC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.69963768, + 0.44198587, + 3.01692463, + 1.88349226, + -0.82358446, + -4.26487437, + -0.55680626, + -1.52725481, + 1.81893445, + 1.44038326, + -0.02937503, + -2.14676296, + -2.16271454, + -3.50176982, + 2.27533342, + 0.8530376, + 2.44024896, + -1.81031889, + 1.70046557, + -1.80587775, + 0.05734571, + -4.04143879, + -3.52387202, + 4.29711182, + 0.82801986, + 4.13906621, + -3.94353833, + -1.65630228, + -5.21009426, + 1.57163684, + 0.29383742, + 2.95474277, + -0.05620372, + 3.44429167, + -1.28177458, + 1.07716134, + 1.77916387, + -3.71133445, + -0.62906412, + -5.55088397, + -2.209262, + 3.86168182, + -4.86530461, + -5.39159079, + 4.6441569, + -3.17454876, + -2.86763424, + 6.03823983, + 0.76561223, + 6.12682344, + -3.3678836, + 2.55342697, + 3.83551006, + -5.04253447, + -0.79554322, + 3.66748125, + -5.09755738 + ], + "name": "C5H10N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:8]([H:14])([H:15])[H:16])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:9]([H:17])([H:18])[H:19])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 8, + 16, + 1.0 + ], + [ + 8, + 17, + 1.0 + ], + [ + 8, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:8]([H:14])([H:15])[H:16])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:9]([H:17])([H:18])[H:19])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CC(=O)NC", + "canonical_isomeric_smiles": "CNC(=O)CC(=O)NC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:8]([H:14])([H:15])[H:16])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:9]([H:17])([H:18])[H:19])[H:11])([H:12])[H:13]", + "molecular_formula": "C5H10N2O2", + "standard_inchi": "InChI=1S/C5H10N2O2/c1-6-4(8)3-5(9)7-2/h3H2,1-2H3,(H,6,8)(H,7,9)", + "inchi_key": "ZWXJWAPTSTYSAH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10N2O2/c1-6-4(8)3-5(9)7-2/h3H2,1-2H3,(H,6,8)(H,7,9)/f/h6-7H", + "fixed_hydrogen_inchi_key": "ZWXJWAPTSTYSAH-ZDKSUBDRNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZWXJWAPTSTYSAH-ZDKSUBDRNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:8]([H:14])([H:15])[H:16])[H:10])[C:7]([C:4](=[O:2])[N:6]([C:9]([H:17])([H:18])[H:19])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CC(=O)O": { + "index": "CNC(=O)CC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.15321415, + 0.76225639, + -3.1222886, + -0.53280315, + -2.67973389, + 3.69946234, + 5.29550153, + 0.44552432, + -2.18995769, + 2.85441883, + -0.04164216, + -1.80747392, + -0.06938979, + -1.3273527, + 1.85923791, + -1.61834762, + 0.63754863, + 1.28735876, + 2.20757764, + -1.87909245, + 0.25606197, + -3.9132986, + 1.20628957, + 2.776075, + 5.421357, + 1.46963, + -3.76885136, + -1.50740928, + 1.29025487, + -0.47196499, + 1.97373647, + -3.73838725, + -0.63152112, + 3.83537625, + -2.09832771, + 1.52472488, + -3.46543353, + 2.69462307, + 4.12587468, + -5.45824183, + 1.88679082, + 1.58300264, + -4.62473117, + -0.47524327, + 3.69199117 + ], + "name": "C4H7NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:9])[C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:9])[C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CC(=O)O", + "canonical_isomeric_smiles": "CNC(=O)CC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:9])[C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12]", + "molecular_formula": "C4H7NO3", + "standard_inchi": "InChI=1S/C4H7NO3/c1-5-3(6)2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)", + "inchi_key": "ANSCABGFLRQFHU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7NO3/c1-5-3(6)2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/f/h5,7H", + "fixed_hydrogen_inchi_key": "ANSCABGFLRQFHU-AOTPWWKUNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ANSCABGFLRQFHU-AOTPWWKUNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:9])[C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCN": { + "index": "CNC(=O)CCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.38560879, + -0.42708198, + -3.92219147, + 0.21979899, + 0.37763565, + -1.73951066, + -1.98995545, + 1.08202059, + -0.72257789, + 0.47142808, + 0.81082112, + 4.15678122, + -4.35511824, + 0.9206273, + -2.08573991, + 2.51542298, + 0.61712229, + -0.01534969, + 2.21173573, + -0.60434245, + 2.56792058, + -2.04100837, + 1.25806179, + 1.21124467, + 0.3216397, + 0.04785565, + 5.95192201, + 1.04003309, + 2.63923905, + 4.34516929, + -5.82759028, + 1.56779289, + -0.84870014, + -4.82366922, + -1.06012552, + -2.6160792, + -4.32901407, + 2.02521854, + -3.7770371, + 2.93121797, + 2.66692509, + 0.20807621, + 4.12510559, + -0.25033511, + -1.03210585, + 4.04649571, + -0.59004432, + 3.51686423, + 1.62881831, + -2.58914151, + 2.28080282 + ], + "name": "C4H10N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])[C:6]([C:7]([N:4]([H:9])[H:10])([H:16])[H:17])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])[C:6]([C:7]([N:4]([H:9])[H:10])([H:16])[H:17])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCN", + "canonical_isomeric_smiles": "CNC(=O)CCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])[C:6]([C:7]([N:4]([H:9])[H:10])([H:16])[H:17])([H:14])[H:15]", + "molecular_formula": "C4H10N2O", + "standard_inchi": "InChI=1S/C4H10N2O/c1-6-4(7)2-3-5/h2-3,5H2,1H3,(H,6,7)", + "inchi_key": "BFJOJIJWHRDGQO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10N2O/c1-6-4(7)2-3-5/h2-3,5H2,1H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "BFJOJIJWHRDGQO-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BFJOJIJWHRDGQO-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:8])[C:6]([C:7]([N:4]([H:9])[H:10])([H:16])[H:17])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCO": { + "index": "CNC(=O)CCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.67672631, + 0.11258176, + 1.29270032, + 3.23837668, + -0.8507842, + 3.82420271, + -0.27515579, + 0.03680184, + -0.59156694, + -0.74780131, + 1.73503201, + -2.48850827, + -2.84911906, + 3.51968668, + -2.34113046, + 2.89865793, + -2.73203865, + 1.9085247, + 2.15393092, + -1.5479566, + -0.63242531, + 1.72538526, + 0.08289959, + 4.08142428, + 0.48075142, + 1.69987445, + -3.9526772, + -4.69374488, + 2.58088323, + -2.33289561, + -2.79962188, + 4.71523366, + -3.99524793, + -2.70858774, + 4.6788219, + -0.66521873, + 4.71721741, + -3.65420164, + 1.67818743, + 1.44154038, + -4.0107841, + 2.57442916, + 3.73654069, + -0.37171311, + -1.29616704, + 1.9568142, + -3.10950751, + -1.97543503 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([O:2][H:8])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([O:2][H:8])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCO", + "canonical_isomeric_smiles": "CNC(=O)CCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([O:2][H:8])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-5-4(7)2-3-6/h6H,2-3H2,1H3,(H,5,7)", + "inchi_key": "TWOQEKLRIJBDSY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-5-4(7)2-3-6/h6H,2-3H2,1H3,(H,5,7)/f/h5H", + "fixed_hydrogen_inchi_key": "TWOQEKLRIJBDSY-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "TWOQEKLRIJBDSY-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([O:2][H:8])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCS": { + "index": "CNC(=O)CCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.27859025, + 1.5160976, + -0.05659067, + -4.71247632, + 0.9736365, + 2.88249054, + 0.09677126, + -0.63987931, + -0.83463787, + 2.11745901, + -1.72735076, + -1.99969715, + 4.53357133, + -0.33347551, + -2.21039896, + -4.74720574, + -0.73954579, + -0.0995028, + -2.37948069, + -2.24433407, + -0.55058591, + -2.44841217, + 2.10819174, + 2.55955732, + 2.03779801, + -3.59480213, + -2.52103746, + 4.55948267, + 0.96244809, + -3.83464546, + 6.09836697, + -1.64369252, + -2.56435383, + 4.79460091, + 0.74398276, + -0.51948034, + -5.08990215, + 0.6020285, + -1.62970138, + -6.38365483, + -1.93988021, + 0.06597739, + -2.55613205, + -3.46509697, + -2.1914704, + -2.13873221, + -3.42421422, + 1.12804992 + ], + "name": "C4H9NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([S:2][H:8])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([S:2][H:8])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCS", + "canonical_isomeric_smiles": "CNC(=O)CCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([S:2][H:8])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C4H9NOS", + "standard_inchi": "InChI=1S/C4H9NOS/c1-5-4(6)2-3-7/h7H,2-3H2,1H3,(H,5,6)", + "inchi_key": "VYQTZFNKSHBQKY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NOS/c1-5-4(6)2-3-7/h7H,2-3H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "VYQTZFNKSHBQKY-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VYQTZFNKSHBQKY-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])[C:7]([C:6]([S:2][H:8])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CN": { + "index": "CNC(=O)CN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.08658952, + 1.1314966, + 1.67550781, + -0.0610152, + -0.00709346, + -0.33067278, + -0.21705064, + 1.22425632, + -2.55044999, + 0.84332879, + -3.87774783, + -2.86072603, + -0.68497905, + 3.93221161, + -2.73427043, + -0.0908387, + -2.9148555, + -0.38090118, + -0.45348709, + 0.1415317, + -4.12466136, + 2.71959435, + -3.39860091, + -3.12122373, + 0.46680661, + -5.76830746, + -3.04222007, + -1.66534271, + 4.53405207, + -4.48759358, + -1.8534199, + 4.6648311, + -1.1965713, + 1.12085167, + 4.99066043, + -2.62596214, + 1.06058868, + -3.60492747, + 1.22148761, + -2.03294698, + -3.68184871, + -0.07743737 + ], + "name": "C3H8N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:7])[C:6]([N:4]([H:8])[H:9])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:7])[C:6]([N:4]([H:8])[H:9])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CN", + "canonical_isomeric_smiles": "CNC(=O)CN", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:7])[C:6]([N:4]([H:8])[H:9])([H:13])[H:14]", + "molecular_formula": "C3H8N2O", + "standard_inchi": "InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)", + "inchi_key": "UUYDPHCMCYSNAY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "UUYDPHCMCYSNAY-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UUYDPHCMCYSNAY-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:7])[C:6]([N:4]([H:8])[H:9])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CNC(C)=O": { + "index": "CNC(=O)CNC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.56705729, + 0.87050915, + 3.93109786, + -2.02525752, + 0.73461405, + -3.25303609, + 3.55235756, + 1.63580211, + 1.7125055, + -2.5451358, + -0.33023769, + -1.27174892, + -4.67816455, + -1.71079242, + -0.95823414, + 1.48534447, + 1.16059983, + 0.18478144, + 5.71918265, + 3.19981064, + 0.71720705, + -6.57266511, + -1.84133784, + -2.93758103, + -0.73755984, + -0.22412782, + 0.93322135, + -5.0624085, + -2.23729834, + 0.83068073, + 1.54827795, + 1.81753663, + -1.59516873, + 5.9920742, + 5.00386728, + 1.73883844, + 5.31127604, + 3.67915962, + -1.26551956, + 7.42608765, + 2.06989467, + 0.97749227, + -6.75565204, + -0.05498484, + -3.87697289, + -5.98222031, + -3.28838254, + -4.26907526, + -8.45654766, + -2.33643307, + -2.16254986, + -0.21733708, + -2.10630102, + 1.456043, + -1.68504485, + 0.67583303, + 2.49288668 + ], + "name": "C5H10N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:4](=[O:2])[N:5]([C:8]([H:15])([H:16])[H:17])[H:10])([H:18])[H:19])[H:11])[C:7]([H:12])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 8, + 17, + 1.0 + ], + [ + 8, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:4](=[O:2])[N:5]([C:8]([H:15])([H:16])[H:17])[H:10])([H:18])[H:19])[H:11])[C:7]([H:12])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CNC(C)=O", + "canonical_isomeric_smiles": "CNC(=O)CNC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[C](=[O])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[C](=[O])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:4](=[O:2])[N:5]([C:8]([H:15])([H:16])[H:17])[H:10])([H:18])[H:19])[H:11])[C:7]([H:12])([H:13])[H:14]", + "molecular_formula": "C5H10N2O2", + "standard_inchi": "InChI=1S/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8)", + "inchi_key": "FJMAXCRRCJSCIE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8)/f/h6-7H", + "fixed_hydrogen_inchi_key": "FJMAXCRRCJSCIE-ZDKSUBDRNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FJMAXCRRCJSCIE-ZDKSUBDRNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:4](=[O:2])[N:5]([C:8]([H:15])([H:16])[H:17])[H:10])([H:18])[H:19])[H:11])[C:7]([H:12])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CNC=O": { + "index": "CNC(=O)CNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.4319755, + 2.55015691, + -2.0902465, + -2.92794679, + -1.18459872, + 1.5906822, + 4.02934028, + 1.538887, + -0.03841574, + -2.59717429, + -0.723275, + -0.62304156, + -4.47488774, + -1.24794321, + -2.26298441, + 1.73415738, + 0.44050177, + 0.38878159, + -6.80900297, + -2.54432234, + -1.61947388, + -0.21753097, + 0.51104686, + -1.55403897, + 5.4291181, + 1.39844623, + 1.44813682, + -4.15634239, + -0.79405828, + -4.12628693, + 1.21338094, + -0.16233736, + 2.1417556, + -6.43443585, + -3.98934172, + -0.1676197, + -7.41763811, + -3.56522492, + -3.27748248, + -8.29107119, + -1.21531783, + -1.15917092, + 0.40732197, + -0.420187, + -3.27108654, + -0.5987599, + 2.5545058, + -1.91571699 + ], + "name": "C4H8N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:12])([H:13])[H:14])[H:10])([H:15])[H:16])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:12])([H:13])[H:14])[H:10])([H:15])[H:16])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CNC=O", + "canonical_isomeric_smiles": "CNC(=O)CNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:12])([H:13])[H:14])[H:10])([H:15])[H:16])[H:11])[H:9]", + "molecular_formula": "C4H8N2O2", + "standard_inchi": "InChI=1S/C4H8N2O2/c1-5-4(8)2-6-3-7/h3H,2H2,1H3,(H,5,8)(H,6,7)", + "inchi_key": "COGZAPYDIQVODZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8N2O2/c1-5-4(8)2-6-3-7/h3H,2H2,1H3,(H,5,8)(H,6,7)/f/h5-6H", + "fixed_hydrogen_inchi_key": "COGZAPYDIQVODZ-JYEHRPOANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "COGZAPYDIQVODZ-JYEHRPOANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:12])([H:13])[H:14])[H:10])([H:15])[H:16])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CO": { + "index": "CNC(=O)CO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.10679148, + -0.09373214, + -2.02571775, + -1.39233312, + 2.28068365, + 2.521857, + 0.58654966, + -0.69591842, + -0.50212047, + 2.73029842, + -1.90616992, + -1.30533599, + 0.40008939, + 0.21162536, + 2.21377782, + 3.30373759, + -2.38067194, + -3.92570888, + -2.61075172, + 2.13562322, + 1.14682935, + 4.09882571, + -2.15517533, + -0.00050217, + 2.26821998, + 0.84143785, + 2.78593857, + -0.13882153, + -1.30780824, + 3.48686937, + 5.12569261, + -3.33115195, + -4.09971508, + 3.36270638, + -0.65213032, + -5.06275947, + 1.83771196, + -3.5441984, + -4.80982711 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([O:2][H:7])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([O:2][H:7])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CO", + "canonical_isomeric_smiles": "CNC(=O)CO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([O:2][H:7])([H:9])[H:10]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c1-4-3(6)2-5/h5H,2H2,1H3,(H,4,6)", + "inchi_key": "WFAFGNCZWMJZCK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c1-4-3(6)2-5/h5H,2H2,1H3,(H,4,6)/f/h4H", + "fixed_hydrogen_inchi_key": "WFAFGNCZWMJZCK-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WFAFGNCZWMJZCK-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([O:2][H:7])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)COC=O": { + "index": "CNC(=O)COC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.17844193, + 2.66318872, + -3.55622302, + 3.89366877, + -2.95328323, + -1.48882584, + -0.66402687, + 1.78025104, + -0.12428978, + -2.37154253, + 3.18971458, + -1.43792419, + 2.31173527, + -1.80904317, + -0.26187604, + 2.29954958, + -1.83674363, + 2.36034962, + 0.42111971, + -0.26480248, + -1.65473528, + 4.08667449, + -3.37539735, + 3.78501964, + -3.04857773, + 4.90384881, + -0.53790783, + 0.96412942, + -0.78720441, + 3.2593791, + 1.26198289, + 0.47283595, + -3.39004708, + -1.08987934, + -1.54758478, + -2.25680608, + 3.63977223, + -5.33976, + 3.24125162, + 6.02562229, + -2.98539723, + 3.30366798, + 3.77492156, + -3.12724077, + 5.79713474 + ], + "name": "C4H7NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)COC=O", + "canonical_isomeric_smiles": "CNC(=O)COC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12])[H:9]", + "molecular_formula": "C4H7NO3", + "standard_inchi": "InChI=1S/C4H7NO3/c1-5-4(7)2-8-3-6/h3H,2H2,1H3,(H,5,7)", + "inchi_key": "YWALNBBPYJLWDH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7NO3/c1-5-4(7)2-8-3-6/h3H,2H2,1H3,(H,5,7)/f/h5H", + "fixed_hydrogen_inchi_key": "YWALNBBPYJLWDH-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YWALNBBPYJLWDH-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([C:8]([H:13])([H:14])[H:15])[H:10])([H:11])[H:12])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CS": { + "index": "CNC(=O)CS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.93629565, + -2.6824732, + 0.10877699, + 2.17726289, + 4.02819094, + -0.17481127, + 0.67907127, + -1.05847641, + -0.29890798, + 2.42733226, + -1.3592902, + -2.13607399, + 0.82655548, + 1.23558113, + 1.37230489, + 2.78011302, + -3.6316365, + -3.64036763, + 0.31439825, + 4.41916333, + -1.93137909, + 3.64714767, + 0.1595001, + -2.19727433, + 1.95028286, + 0.70450909, + 3.01187266, + -1.06815695, + 1.61463321, + 2.04662938, + 2.20920028, + -5.32863872, + -2.58333195, + 4.70991361, + -3.87930717, + -4.30968565, + 1.53799345, + -3.50693646, + -5.29720865 + ], + "name": "C3H7NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([S:2][H:7])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([S:2][H:7])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CS", + "canonical_isomeric_smiles": "CNC(=O)CS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([S:2][H:7])([H:9])[H:10]", + "molecular_formula": "C3H7NOS", + "standard_inchi": "InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)", + "inchi_key": "NSJNRJYQQPRCLF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "NSJNRJYQQPRCLF-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NSJNRJYQQPRCLF-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:11])([H:12])[H:13])[H:8])[C:5]([S:2][H:7])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC=O": { + "index": "CNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.14004886, + -2.5774307, + 1.14377735, + 0.29042454, + -1.12495321, + 0.00048083, + -0.16240386, + 1.44238684, + -0.15838788, + -2.42624892, + 2.51181411, + 0.95485741, + 2.05663848, + -1.83322723, + -0.83112773, + 1.00513821, + 2.53071653, + -1.15735016, + -2.26732204, + 2.53214882, + 2.99554217, + -2.77690603, + 4.48197843, + 0.2897142, + -4.06345245, + 1.33082561, + 0.52881154 + ], + "name": "C2H5NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[H:6])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[H:6])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC=O", + "canonical_isomeric_smiles": "CNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[H:6])[H:5]", + "molecular_formula": "C2H5NO", + "standard_inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)", + "inchi_key": "ATHHXGZTWNVVOU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H", + "fixed_hydrogen_inchi_key": "ATHHXGZTWNVVOU-TULZNQERNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ATHHXGZTWNVVOU-TULZNQERNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[H:6])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCNC": { + "index": "CCNC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.77893915, + 0.25347322, + -1.13640068, + 0.74318192, + 2.98830618, + -1.46007392, + -0.79489342, + -3.42361679, + 0.90594773, + -1.02415057, + -0.61733833, + 0.7223297, + 2.49422638, + -0.3427509, + -0.56903666, + -1.17648653, + 3.64471787, + -1.80930471, + 1.87103771, + 3.50116069, + -3.08376986, + 1.4060189, + 3.90244315, + 0.20551003, + -2.32229584, + -4.18979136, + 2.09909544, + 1.01105331, + -3.94550587, + 1.8045278, + -0.84030118, + -4.32963357, + -0.96251094, + -2.92009985, + -0.12287822, + 0.12392304, + -0.79756978, + 0.25646439, + 2.58593025 + ], + "name": "C3H9N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:4]([C:3]([H:9])([H:10])[H:11])([H:12])[H:13])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:4]([C:3]([H:9])([H:10])[H:11])([H:12])[H:13])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CCNC", + "canonical_isomeric_smiles": "CCNC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:4]([C:3]([H:9])([H:10])[H:11])([H:12])[H:13])[H:5]", + "molecular_formula": "C3H9N", + "standard_inchi": "InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3", + "inchi_key": "LIWAQLJGPBVORC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9N/c1-3-4-2/h4H,3H2,1-2H3", + "fixed_hydrogen_inchi_key": "LIWAQLJGPBVORC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LIWAQLJGPBVORC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:2]([H:6])([H:7])[H:8])([C:4]([C:3]([H:9])([H:10])[H:11])([H:12])[H:13])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCC(N)=O": { + "index": "CNCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.67950944, + -1.58421923, + -3.31142661, + 0.04871004, + -1.39401467, + -1.78833755, + 1.96682037, + -3.11890207, + -1.95872226, + 2.50578693, + 1.44313035, + 1.0321482, + 2.49269835, + 2.76002093, + 3.41742156, + -0.01681432, + 0.64163244, + 0.20006035, + 3.40131838, + -2.97615654, + -0.72328119, + 2.0350035, + -4.2100533, + -3.50848588, + 3.36827242, + 2.48332925, + -0.34591697, + 1.49368937, + 4.57255571, + 3.26215717, + 4.41701243, + 3.0946555, + 4.03439135, + 1.60358617, + 1.51670629, + 4.83932569, + -1.09371552, + 2.27805742, + -0.38341241, + -0.9460507, + -0.22130619, + 1.8250559 + ], + "name": "C3H8N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:6]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:6]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCC(N)=O", + "canonical_isomeric_smiles": "CNCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:6]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:13])[H:14]", + "molecular_formula": "C3H8N2O", + "standard_inchi": "InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)", + "inchi_key": "CBBFWSMELCDMPZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)/f/h4H2", + "fixed_hydrogen_inchi_key": "CBBFWSMELCDMPZ-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CBBFWSMELCDMPZ-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:6]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCC(=O)NC": { + "index": "CNCC(=O)NC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.79964634, + -3.45640369, + -0.00236793, + 0.14628109, + -1.27099831, + -0.44691208, + -0.41270647, + 0.39718807, + 1.50474621, + -0.4429009, + 2.51332569, + -3.27978207, + 0.15561146, + -0.23156463, + 4.1287879, + 1.99433002, + 3.88616222, + -3.16469667, + -0.12308484, + -0.26735594, + -3.14700712, + -0.64325187, + 2.22582046, + 0.89568672, + -1.38582521, + 2.96243224, + -4.93325593, + 0.13682313, + 1.45041782, + 5.31009516, + 2.02417215, + -1.16661529, + 4.28616897, + -1.2814628, + -1.62172784, + 4.75998457, + 2.99544598, + 3.49214639, + -1.36591795, + 1.57925996, + 5.91812206, + -3.3075625, + 3.14198196, + 3.29486139, + -4.73959647, + -1.86751196, + -1.16279816, + -3.87502158, + 1.48677867, + -0.90802599, + -4.26052705 + ], + "name": "C4H10N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:8])[C:7]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])([H:16])[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:8])[C:7]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])([H:16])[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCC(=O)NC", + "canonical_isomeric_smiles": "CNCC(=O)NC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:8])[C:7]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])([H:16])[H:17]", + "molecular_formula": "C4H10N2O", + "standard_inchi": "InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)", + "inchi_key": "NODGJSNKUCVLNN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "NODGJSNKUCVLNN-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NODGJSNKUCVLNN-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:10])([H:11])[H:12])[H:8])[C:7]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])([H:16])[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCC(=O)O": { + "index": "CNCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.01103712, + 0.61669855, + -0.29711444, + 0.61500005, + 0.01255778, + 1.92097193, + -0.72937049, + 0.78460521, + -0.10933844, + 3.49568813, + 1.12627894, + -2.14364541, + 4.1015862, + -1.54511647, + -2.61802015, + 0.76225673, + 1.73507368, + -2.42983099, + 2.38037052, + 0.250682, + 1.41871179, + 4.60080989, + 2.2436186, + -3.28497393, + 3.35817231, + -2.13356445, + -4.44121395, + 3.22491865, + -2.68636412, + -1.14136445, + 6.11051413, + -1.80291496, + -2.56468589, + -0.01611124, + 0.87090878, + -4.12080063, + 0.48528493, + 3.75569835, + -2.52777131 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCC(=O)O", + "canonical_isomeric_smiles": "CNCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)", + "inchi_key": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "FSYKKLYZXJSNPZ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FSYKKLYZXJSNPZ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCC(N)=O": { + "index": "CNCCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.48293979, + 3.57679742, + 3.7048324, + 1.76779919, + 1.78018886, + 2.28864097, + 2.11041743, + -0.53415513, + 3.36303235, + 1.2574014, + -2.31003469, + -1.90625507, + -0.29212169, + -4.34418665, + -2.9799623, + 1.67783488, + 2.13329142, + -0.54615417, + 0.00734796, + 0.20052385, + -1.84187354, + 1.96922809, + -2.11890842, + 2.17990399, + 2.31840245, + -0.68886389, + 5.27584016, + 2.9592221, + -2.16652683, + -2.87636222, + 0.90444651, + -6.06514597, + -3.04478863, + -0.84633224, + -3.89800122, + -4.87745944, + -1.9728685, + -4.61409243, + -1.82110203, + 0.85208301, + 3.97821865, + -0.9491134, + 3.59219842, + 2.03769551, + -1.27584934, + -0.38707689, + 0.85817703, + -3.78340939, + -1.76062526, + 0.09941317, + -0.771651 + ], + "name": "C4H10N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:8])[H:9])[C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:8])[H:9])[C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCC(N)=O", + "canonical_isomeric_smiles": "CNCCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:8])[H:9])[C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15]", + "molecular_formula": "C4H10N2O", + "standard_inchi": "InChI=1S/C4H10N2O/c1-6-3-2-4(5)7/h6H,2-3H2,1H3,(H2,5,7)", + "inchi_key": "FFJLSBFLTYYWII-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10N2O/c1-6-3-2-4(5)7/h6H,2-3H2,1H3,(H2,5,7)/f/h5H2", + "fixed_hydrogen_inchi_key": "FFJLSBFLTYYWII-GLFQYTTQNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FFJLSBFLTYYWII-GLFQYTTQNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:8])[H:9])[C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCC(=O)NC": { + "index": "CNCCC(=O)NC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.9868397, + 3.18131415, + 2.32119065, + 0.95134878, + 1.40903226, + 1.26739609, + -1.28593706, + 1.70388127, + 0.0727048, + 0.46536765, + -2.69467421, + -2.89712878, + -2.45044842, + 4.16903291, + -0.16223205, + 0.55474484, + -2.64562194, + -5.65154581, + 2.19790667, + -1.17214608, + 1.10895771, + 2.77206537, + -1.75052357, + -1.69863613, + -1.70383937, + 0.33421773, + -1.18340928, + 0.1824478, + -4.44430694, + -2.25694913, + -2.84399929, + 4.9438379, + 1.77254276, + -1.17927991, + 5.41577699, + -1.19379379, + -4.28841899, + 3.97137846, + -1.05702216, + 0.96723525, + -0.75222257, + -6.47804688, + 2.1066752, + -3.88809687, + -6.27758779, + -1.21322978, + -3.42024604, + -6.41735611, + 0.96478259, + -2.58780474, + 2.00238668, + 3.96942805, + -1.16795026, + 2.14363708, + 4.23721626, + -3.16098418, + -1.75560066, + 3.38349884, + 0.04759364, + -2.59130188 + ], + "name": "C5H12N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:9])[C:7]([C:8]([N:4]([C:6]([H:14])([H:15])[H:16])[H:10])([H:19])[H:20])([H:17])[H:18]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 7, + 18, + 1.0 + ], + [ + 7, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:9])[C:7]([C:8]([N:4]([C:6]([H:14])([H:15])[H:16])[H:10])([H:19])[H:20])([H:17])[H:18]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCC(=O)NC", + "canonical_isomeric_smiles": "CNCCC(=O)NC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:9])[C:7]([C:8]([N:4]([C:6]([H:14])([H:15])[H:16])[H:10])([H:19])[H:20])([H:17])[H:18]", + "molecular_formula": "C5H12N2O", + "standard_inchi": "InChI=1S/C5H12N2O/c1-6-4-3-5(8)7-2/h6H,3-4H2,1-2H3,(H,7,8)", + "inchi_key": "BZAGWSIKXFPLND-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12N2O/c1-6-4-3-5(8)7-2/h6H,3-4H2,1-2H3,(H,7,8)/f/h7H", + "fixed_hydrogen_inchi_key": "BZAGWSIKXFPLND-QDQILVOLNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BZAGWSIKXFPLND-QDQILVOLNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:5]([H:11])([H:12])[H:13])[H:9])[C:7]([C:8]([N:4]([C:6]([H:14])([H:15])[H:16])[H:10])([H:19])[H:20])([H:17])[H:18]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCC(=O)O": { + "index": "CNCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -5.7029603, + 0.84904543, + 2.50843907, + -3.95712094, + -1.18026728, + -0.79112827, + -3.98500657, + 0.54310229, + 1.02369168, + 1.33551794, + -0.73485763, + -0.97660503, + 3.52730834, + -2.48307942, + -0.99050257, + -1.55733516, + 2.10295302, + 1.33337739, + 0.84077335, + 0.42627703, + 1.4728131, + -2.15750713, + -1.44319028, + -1.21871348, + 1.66183836, + 0.63950642, + -2.32012984, + 5.20610693, + -1.63505431, + -0.2632281, + 2.94683795, + -4.21742018, + 0.06258942, + 3.87245977, + -3.16641438, + -2.92644241, + -1.67565176, + 3.18146982, + 3.03389601, + -1.56356677, + 3.44425269, + -0.27576102, + 0.48226633, + -1.10918399, + 2.78841838, + 2.4154133, + 1.59580974, + 2.01918258 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:8])[C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:8])[C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCC(=O)O", + "canonical_isomeric_smiles": "CNCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:8])[C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)", + "inchi_key": "VDIPNVCWMXZNFY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "VDIPNVCWMXZNFY-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VDIPNVCWMXZNFY-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:8])[C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCN": { + "index": "CNCCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.40061039, + -2.8105823, + -3.64140141, + -0.99195028, + 2.39952255, + 1.66908685, + -3.30863705, + 3.37184322, + 0.54292438, + 1.94719167, + -1.48979958, + -1.22102129, + -1.11488925, + -0.28243132, + 2.26988452, + -0.70323405, + -1.91536218, + -0.09232303, + 4.1982035, + -2.40459569, + -4.23491217, + 2.25630169, + -4.70007054, + -3.38976909, + -0.67926568, + 3.4282234, + 3.28546976, + -3.26372281, + 5.46083517, + 0.58533302, + -4.94761213, + 2.85134791, + 1.6838357, + -3.51497239, + 2.66686382, + -1.40400428, + 2.29662036, + 0.56758456, + -1.42791914, + 3.27003496, + -2.18849477, + 0.2828617, + 0.33154073, + -0.66843535, + 3.69277016, + -3.00978505, + -0.73218161, + 2.93644656, + -0.9785524, + -3.88830051, + 0.34904151, + -2.15028668, + -1.46665437, + -1.54577483 + ], + "name": "C4H12N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCN", + "canonical_isomeric_smiles": "CNCCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:7])[H:8]", + "molecular_formula": "C4H12N2", + "standard_inchi": "InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3", + "inchi_key": "QHJABUZHRJTCAR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3", + "fixed_hydrogen_inchi_key": "QHJABUZHRJTCAR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QHJABUZHRJTCAR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCNC": { + "index": "CNCCCNC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.52782673, + 1.70266333, + 0.0637189, + -1.04828529, + -2.57898869, + -1.41240606, + 4.37087699, + 3.77965049, + -0.19877652, + -2.53269082, + -3.82030144, + -3.43422535, + 0.52031492, + 2.08002812, + 1.93327723, + -2.57946334, + -1.50137354, + 0.58822749, + -0.87134621, + -0.39710151, + 2.58946455, + 3.35717187, + -0.0209772, + 0.4400071, + 0.1401055, + -1.20588532, + -2.13330719, + 5.35432614, + 4.25284795, + 1.60065052, + 3.37795037, + 5.4542901, + -0.78026105, + 5.89626653, + 3.35692227, + -1.51408321, + -3.64435496, + -2.46970317, + -4.58413023, + -3.90431832, + -5.08327372, + -2.57473193, + -1.27800362, + -4.90477468, + -4.66265812, + -0.81514, + 3.56526119, + 1.27916186, + 1.37551672, + 2.81493796, + 3.63898558, + -3.89259467, + -0.01288161, + -0.07654321, + -3.72827272, + -3.04570752, + 1.33550048, + -2.14830721, + -0.01521721, + 4.17692692, + 0.54181283, + -1.79531673, + 3.12473078 + ], + "name": "C5H14N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:10])([H:11])[H:12])([C:5]([C:7]([C:6]([N:2]([C:4]([H:13])([H:14])[H:15])[H:9])([H:18])[H:19])([H:20])[H:21])([H:16])[H:17])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 2, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 3, + 14, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 4, + 16, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 5, + 18, + 1.0 + ], + [ + 6, + 19, + 1.0 + ], + [ + 6, + 20, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:10])([H:11])[H:12])([C:5]([C:7]([C:6]([N:2]([C:4]([H:13])([H:14])[H:15])[H:9])([H:18])[H:19])([H:20])[H:21])([H:16])[H:17])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCNC", + "canonical_isomeric_smiles": "CNCCCNC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:10])([H:11])[H:12])([C:5]([C:7]([C:6]([N:2]([C:4]([H:13])([H:14])[H:15])[H:9])([H:18])[H:19])([H:20])[H:21])([H:16])[H:17])[H:8]", + "molecular_formula": "C5H14N2", + "standard_inchi": "InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3", + "inchi_key": "UQUPIHHYKUEXQD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "UQUPIHHYKUEXQD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UQUPIHHYKUEXQD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:10])([H:11])[H:12])([C:5]([C:7]([C:6]([N:2]([C:4]([H:13])([H:14])[H:15])[H:9])([H:18])[H:19])([H:20])[H:21])([H:16])[H:17])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCO": { + "index": "CNCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.62622409, + 0.38411844, + -1.12111005, + -0.08372814, + -1.71943614, + 2.15437449, + 0.01989816, + -0.11835549, + 4.41945619, + 1.62867571, + 0.9895821, + -2.80408003, + -1.79264229, + -0.75268263, + 0.20525597, + -0.80233256, + 1.56955655, + -1.18748446, + 2.95087326, + -0.65963456, + 0.25789978, + -0.75384279, + -3.4487185, + 2.73068814, + -1.82778272, + 0.04256077, + 5.32238425, + 1.29834306, + -0.85781102, + 5.83780641, + 0.66840235, + 1.82043364, + 3.94398527, + 1.18103467, + -0.67154001, + -4.03625931, + 2.08397355, + 2.70209988, + -3.95997469, + -2.19924367, + -2.19883097, + -1.20662207, + -3.59645, + -0.34058952, + 1.12672622, + -2.3173689, + 2.26946867, + -2.36916928, + -0.32782829, + 3.14966444, + 0.07247641 + ], + "name": "C4H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCO", + "canonical_isomeric_smiles": "CNCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]", + "molecular_formula": "C4H11NO", + "standard_inchi": "InChI=1S/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3", + "inchi_key": "KRGXWTOLFOPIKV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "KRGXWTOLFOPIKV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KRGXWTOLFOPIKV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCOC": { + "index": "CNCCCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.05085483, + 2.63017092, + -0.04508135, + 3.09809631, + -2.43934336, + -1.42016029, + -2.07639334, + 5.36185431, + -0.37764618, + 3.59532859, + -4.0185826, + -3.63434991, + 0.05722126, + 1.68826062, + 1.33481801, + 0.43514073, + -2.60216612, + -0.67211135, + -0.14386845, + -1.11724122, + 1.73630795, + 4.23773619, + -2.97181395, + 0.06244832, + -0.16756541, + 6.05556512, + -0.89722432, + -2.7304097, + 6.25742676, + 1.28058221, + -3.33375994, + 5.85002386, + -1.94682402, + 2.24424689, + -3.51099385, + -5.08885689, + 5.48680734, + -3.47021968, + -4.3125295, + 3.54324865, + -6.05583499, + -3.28411136, + 0.08906083, + 2.53447228, + 3.22491663, + 1.78092753, + 2.10413885, + 0.27926035, + -0.70632135, + -1.88325054, + -2.17652557, + -0.01952054, + -4.55405495, + -0.30949569, + 1.1754229, + -1.69253101, + 3.21365118, + -1.98020992, + -1.65505246, + 2.45716718 + ], + "name": "C5H13NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ], + [ + 6, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCOC", + "canonical_isomeric_smiles": "CNCCCOC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]", + "molecular_formula": "C5H13NO", + "standard_inchi": "InChI=1S/C5H13NO/c1-6-4-3-5-7-2/h6H,3-5H2,1-2H3", + "inchi_key": "HJELPNLGHMWKQT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H13NO/c1-6-4-3-5-7-2/h6H,3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "HJELPNLGHMWKQT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HJELPNLGHMWKQT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCOC=O": { + "index": "CNCCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.97720155, + 4.21561349, + 4.80170196, + -0.10205627, + 0.77682231, + 2.42562019, + -0.58713402, + 2.79422411, + 3.89877706, + 2.58473675, + -3.21680275, + -4.3653979, + 1.37460954, + -2.87784542, + -6.81912674, + 2.57560802, + 0.33060965, + 2.0354777, + 2.09893798, + -1.19499348, + -2.48809783, + 2.89444803, + -1.88141829, + 0.18521833, + -2.65135806, + 3.05266755, + 4.26583944, + 4.45963947, + -3.75026071, + -4.52435767, + 1.69159331, + -4.5464182, + -8.0703551, + 2.10807887, + -1.18845257, + -7.79002549, + -0.64677119, + -2.63435379, + -6.54894207, + 3.42296418, + -0.17121648, + 3.8520487, + 3.52622996, + 1.91096666, + 1.12246147, + 0.08288809, + -0.71663446, + -2.52604144, + 3.18746906, + 0.40615621, + -3.09384023, + 1.7884236, + -3.43673804, + 0.86000608, + 4.87091661, + -2.43741458, + 0.17050169 + ], + "name": "C5H11NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:8]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ], + [ + 7, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:8]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCOC=O", + "canonical_isomeric_smiles": "CNCCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:8]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15])[H:9]", + "molecular_formula": "C5H11NO2", + "standard_inchi": "InChI=1S/C5H11NO2/c1-6-3-2-4-8-5-7/h5-6H,2-4H2,1H3", + "inchi_key": "MZVKMOAZONWJQD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO2/c1-6-3-2-4-8-5-7/h5-6H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "MZVKMOAZONWJQD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MZVKMOAZONWJQD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:8]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCS": { + "index": "CNCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.63181511, + -0.13126039, + -1.21338871, + -4.12340433, + 1.42642029, + 3.47786093, + -3.21762454, + 2.00812979, + 6.0494895, + -1.64075203, + 0.92141953, + -1.49072759, + -3.32216582, + -1.03810082, + 2.43947763, + -3.50085927, + -0.96719977, + -0.3951311, + 1.52706355, + -2.23913747, + -2.62510138, + -6.04633794, + 1.6660878, + 3.29223065, + -4.15564404, + 0.71477241, + 7.38295149, + -1.16776272, + 1.82662741, + 6.08225815, + -3.73193341, + 3.93249365, + 6.58336602, + -2.03094588, + 1.31433474, + -3.4746339, + -1.85594059, + 2.7405204, + -0.58534682, + -4.59640851, + -2.48680544, + 3.20975801, + -1.34063839, + -1.45325682, + 2.92360397, + -5.39165026, + -0.44500875, + -0.9927776, + -3.11498638, + -2.91842067, + -1.07111895 + ], + "name": "C4H11NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCS", + "canonical_isomeric_smiles": "CNCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]", + "molecular_formula": "C4H11NS", + "standard_inchi": "InChI=1S/C4H11NS/c1-5-3-2-4-6/h5-6H,2-4H2,1H3", + "inchi_key": "FYTHQYLRQAISTJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NS/c1-5-3-2-4-6/h5-6H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "FYTHQYLRQAISTJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FYTHQYLRQAISTJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCCSC": { + "index": "CNCCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.70161798, + -0.76023507, + 2.61249736, + -0.93883921, + 1.16887715, + -4.32176839, + 4.12330161, + 2.06984263, + 4.48696012, + -2.40901149, + 1.86267333, + -6.53119057, + 1.16855275, + 0.48963613, + 0.65590466, + -2.10283317, + -0.6767268, + -2.59844821, + 0.01377502, + -1.64155287, + -0.87357511, + 0.80258385, + 0.55860343, + -4.8140325, + 5.67151581, + 1.71191394, + 5.81558279, + 4.6201784, + 3.68280724, + 3.32629259, + 2.40775312, + 2.62596214, + 5.46955909, + -4.18707862, + 2.7638821, + -6.04897453, + -1.34604145, + 3.24561155, + -7.63832672, + -2.79373572, + 0.2230796, + -7.7487636, + 1.92892429, + 1.93022997, + -0.5627012, + -0.21064549, + 1.47209651, + 1.90535556, + -2.92920043, + -2.32317823, + -3.56547385, + -3.55630682, + 0.29466834, + -1.52880547, + 1.61963112, + -2.44068284, + -2.00052706, + -0.78014734, + -3.00951653, + 0.3565917 + ], + "name": "C5H13NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ], + [ + 6, + 19, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCCSC", + "canonical_isomeric_smiles": "CNCCCSC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]", + "molecular_formula": "C5H13NS", + "standard_inchi": "InChI=1S/C5H13NS/c1-6-4-3-5-7-2/h6H,3-5H2,1-2H3", + "inchi_key": "BGZYZJSBQPNKKC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H13NS/c1-6-4-3-5-7-2/h6H,3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "BGZYZJSBQPNKKC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BGZYZJSBQPNKKC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:5]([C:7]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCN": { + "index": "CNCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.87940602, + 3.81530669, + 0.25775943, + -1.03302621, + -1.63444979, + 0.73046729, + -0.41644789, + -4.01716833, + 1.98973986, + 0.31531029, + 2.12593288, + -1.58845977, + 1.15544311, + -0.37867858, + -0.37967217, + -1.91522071, + 5.188742, + -0.67688123, + 0.36592996, + 4.61500298, + 1.43452234, + -1.89942097, + -0.41412282, + 1.93705912, + 0.6678845, + -5.2725728, + 0.69362565, + 0.8074962, + -3.70116113, + 3.60361278, + -2.07173898, + -5.14829469, + 2.55199401, + -1.07079501, + 1.73875025, + -3.03366714, + 1.90480274, + 3.10863638, + -2.4061868, + 2.587725, + 0.07206428, + 1.03635112, + 2.01036044, + -1.55396665, + -1.79593994 + ], + "name": "C3H10N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:12])[H:13])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:12])[H:13])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCN", + "canonical_isomeric_smiles": "CNCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:12])[H:13])([H:6])[H:7]", + "molecular_formula": "C3H10N2", + "standard_inchi": "InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3", + "inchi_key": "KFIGICHILYTCJF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "KFIGICHILYTCJF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KFIGICHILYTCJF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:4]([C:5]([N:2]([C:3]([H:9])([H:10])[H:11])[H:8])([H:14])[H:15])([H:12])[H:13])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCNC": { + "index": "CNCCNC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.66607912, + 1.79684982, + -1.56021775, + 1.7759285, + -1.60585849, + 1.33763055, + -4.38311336, + 1.94286305, + -1.93854727, + 4.13856835, + -1.59714359, + 2.80221792, + -0.44329369, + -0.46897261, + -2.65142812, + 2.08807577, + -0.98989106, + -1.33898094, + -0.77113733, + 3.3962788, + -2.17179123, + 0.49335775, + -0.37214124, + 2.08918028, + -4.89075415, + 2.1817715, + -3.96952176, + -5.19307444, + 0.18733865, + -1.23740776, + -5.08311108, + 3.64009798, + -0.91463983, + 3.85719123, + -2.37620342, + 4.68036952, + 5.51439111, + -2.79125614, + 1.80402589, + 5.00514548, + 0.24337384, + 2.8782473, + -0.234519, + -0.29408992, + -4.7212088, + -1.54912407, + -2.22239046, + -2.36086549, + 3.07525004, + -2.58794757, + -2.21523219, + 3.21396972, + 0.68709335, + -1.53178392 + ], + "name": "C4H12N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:9])([H:10])[H:11])([C:5]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:15])[H:16])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 3, + 13, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 4, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 5, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:9])([H:10])[H:11])([C:5]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:15])[H:16])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCNC", + "canonical_isomeric_smiles": "CNCCNC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:9])([H:10])[H:11])([C:5]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:15])[H:16])[H:7]", + "molecular_formula": "C4H12N2", + "standard_inchi": "InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3", + "inchi_key": "KVKFRMCSXWQSNT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "KVKFRMCSXWQSNT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KVKFRMCSXWQSNT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([H:9])([H:10])[H:11])([C:5]([C:6]([N:2]([C:4]([H:12])([H:13])[H:14])[H:8])([H:17])[H:18])([H:15])[H:16])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCNC=O": { + "index": "CNCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 5.36227647, + 3.63596535, + 2.3028674, + 3.54041854, + 2.39519258, + 2.97089326, + 1.8518208, + 1.24861441, + 1.36065963, + -0.80284331, + -2.35214202, + -1.6244693, + -3.40475447, + -2.85764812, + -2.3251086, + 2.45435285, + 0.86619416, + -1.2706087, + 0.17367145, + -0.05413395, + -2.7925661, + 3.21902777, + 2.02656973, + 4.97093914, + 0.27439634, + 0.33018031, + 2.04290449, + 0.36649072, + -3.83837058, + -1.98287129, + -4.55403512, + -1.30205015, + -1.71055723, + -3.57515135, + -3.23358761, + -4.36361734, + -4.1753392, + -4.53472563, + -1.34864808, + 3.97415427, + -0.51631835, + -1.37180512, + 3.22812249, + 2.63278904, + -2.03535673, + 0.62415407, + -0.36813668, + -4.76251574, + -1.23726595, + 1.41887015, + -2.69740429 + ], + "name": "C4H10N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15])[H:9])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15])[H:9])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCNC=O", + "canonical_isomeric_smiles": "CNCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15])[H:9])[H:8]", + "molecular_formula": "C4H10N2O", + "standard_inchi": "InChI=1S/C4H10N2O/c1-5-2-3-6-4-7/h4-5H,2-3H2,1H3,(H,6,7)", + "inchi_key": "BPMFZTBKZVLRCW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10N2O/c1-5-2-3-6-4-7/h4-5H,2-3H2,1H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "BPMFZTBKZVLRCW-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BPMFZTBKZVLRCW-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:6]([C:7]([N:4]([C:5]([H:11])([H:12])[H:13])[H:10])([H:16])[H:17])([H:14])[H:15])[H:9])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCO": { + "index": "CNCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.05360109, + 2.66222275, + 0.0585063, + -0.2242921, + -1.82018404, + 0.8383818, + 1.93546441, + -3.1947848, + 1.85327348, + -2.00469258, + 1.30228725, + -2.05549365, + 0.36990856, + 0.04941123, + -1.11776835, + -3.1602, + 1.54542183, + 1.49450474, + -1.49353235, + -3.10271103, + 0.0634253, + 3.07993977, + -1.97413093, + 3.06150501, + 3.10369547, + -4.06430173, + 0.30076955, + 1.30493387, + -4.82969618, + 2.92657555, + -3.32112505, + -0.11296661, + -2.7744037, + -1.53156191, + 2.72758568, + -3.54131265, + 1.632447, + 1.54962418, + -0.34535973, + 1.23989916, + -0.84964437, + -2.74067314 + ], + "name": "C3H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCO", + "canonical_isomeric_smiles": "CNCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]", + "molecular_formula": "C3H9NO", + "standard_inchi": "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3", + "inchi_key": "OPKOKAMJFNKNAS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "OPKOKAMJFNKNAS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OPKOKAMJFNKNAS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCOC": { + "index": "CNCCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.85174521, + -1.41099619, + 2.47873278, + 0.82374491, + 2.4189235, + -1.75079503, + -0.05357363, + -2.80216543, + 4.63199397, + -1.26085315, + 4.27275937, + -1.68910201, + -1.08338551, + -1.28509645, + 0.56225347, + 0.0303431, + -0.25396215, + -1.86549566, + 2.04452398, + 2.66190106, + -0.27424845, + 1.28755767, + -2.54676835, + 6.20567437, + -1.90399716, + -2.11621844, + 5.2482573, + -0.09285116, + -4.78207574, + 4.19934563, + -2.57776523, + 3.80557309, + -3.19459332, + -0.57726684, + 6.1553529, + -1.86742456, + -2.21698684, + 4.08335486, + 0.0812407, + -2.62436496, + -0.08624718, + 1.2277779, + -1.8701748, + -3.16767253, + 0.24159337, + -1.36731408, + -0.53411142, + -3.3867056, + 1.67280712, + -1.41629675, + -2.3355554 + ], + "name": "C4H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCOC", + "canonical_isomeric_smiles": "CNCCOC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]", + "molecular_formula": "C4H11NO", + "standard_inchi": "InChI=1S/C4H11NO/c1-5-3-4-6-2/h5H,3-4H2,1-2H3", + "inchi_key": "KOHBEDRJXKOYHL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NO/c1-5-3-4-6-2/h5H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "KOHBEDRJXKOYHL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KOHBEDRJXKOYHL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCOC=O": { + "index": "CNCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.42126206, + -3.05631945, + 4.65655637, + 1.05300791, + -1.77936628, + 0.78833624, + 0.0422224, + -3.44055889, + 2.40791982, + 1.06974445, + 2.4338244, + -2.60296786, + 2.31649349, + 3.70848993, + -4.79381741, + 1.1324094, + 0.82387591, + 1.67872121, + 2.53733145, + 2.42801304, + -0.27826898, + -0.27320023, + -5.30745406, + 1.65490108, + 0.63554742, + 0.59569467, + -3.03688313, + 1.21042738, + 3.27994742, + -6.45129302, + 2.35321702, + 5.75340927, + -4.56703607, + 4.2435248, + 2.93110759, + -5.04399469, + 1.96158773, + 0.94309602, + 3.59307023, + -0.73956414, + 1.61672983, + 1.83090996, + 4.43003771, + 1.56912166, + -0.54720102, + 2.72806484, + 4.41310619, + 0.4401317 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCOC=O", + "canonical_isomeric_smiles": "CNCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14])[H:8]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-5-2-3-7-4-6/h4-5H,2-3H2,1H3", + "inchi_key": "DKELKQRWPDUKIP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-5-2-3-7-4-6/h4-5H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "DKELKQRWPDUKIP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DKELKQRWPDUKIP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([C:7]([N:4]([C:5]([H:10])([H:11])[H:12])[H:9])([H:15])[H:16])([H:13])[H:14])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCS": { + "index": "CNCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.67469228, + -2.52429896, + -2.02544945, + -0.4265527, + 2.16539078, + 0.08730336, + -2.18916563, + 3.56500415, + 1.72994726, + 3.80003498, + 0.49162011, + -0.7621312, + 2.0339294, + 1.61096059, + 1.19997483, + 0.80219767, + -1.69707363, + -3.49497469, + -1.15875012, + 0.45789566, + -0.32378123, + -3.99528307, + 3.77542099, + 0.75824755, + -1.52495702, + 5.46417507, + 2.10177213, + -2.59081619, + 2.62434739, + 3.52078443, + 5.60277513, + 0.14941596, + 0.21183493, + 4.11361983, + 1.83565071, + -2.32246885, + 1.72631834, + 0.34452709, + 2.75732441, + 2.85043804, + 3.35002892, + 1.93456287 + ], + "name": "C3H9NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCS", + "canonical_isomeric_smiles": "CNCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]", + "molecular_formula": "C3H9NS", + "standard_inchi": "InChI=1S/C3H9NS/c1-4-2-3-5/h4-5H,2-3H2,1H3", + "inchi_key": "NZSNWIOVGALACV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NS/c1-4-2-3-5/h4-5H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "NZSNWIOVGALACV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NZSNWIOVGALACV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([N:2]([C:3]([H:8])([H:9])[H:10])[H:7])([H:13])[H:14])([H:11])[H:12])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCCSC": { + "index": "CNCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.13978349, + 1.77028102, + -2.44604726, + 2.33897797, + -1.97863729, + 1.02058405, + -3.47639013, + 0.90495439, + -0.0537013, + 4.6995461, + -2.23992322, + 2.40118867, + 0.29830419, + -1.35764571, + -3.06981826, + 2.73951321, + -1.87302653, + -1.68998959, + 1.53714631, + -0.34695782, + 1.61146137, + -2.85766209, + -0.88275915, + 0.74405423, + -3.717504, + 2.35508949, + 1.36831576, + -5.27755809, + 0.60398984, + -1.01235426, + 5.44444702, + -4.14206053, + 2.05290301, + 4.23329606, + -2.01193916, + 4.42766018, + 6.18408556, + -0.83360128, + 1.94630634, + -1.08833577, + -2.78288004, + -2.55894098, + 0.5378456, + -1.48154074, + -5.08005232, + 3.60634218, + -3.58548957, + -2.40247835, + 3.9899396, + -0.32730833, + -2.08450835 + ], + "name": "C4H11NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCCSC", + "canonical_isomeric_smiles": "CNCCSC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]", + "molecular_formula": "C4H11NS", + "standard_inchi": "InChI=1S/C4H11NS/c1-5-3-4-6-2/h5H,3-4H2,1-2H3", + "inchi_key": "RBEQDVAYBZLKRS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NS/c1-5-3-4-6-2/h5H,3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "RBEQDVAYBZLKRS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RBEQDVAYBZLKRS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:6]([N:2]([C:4]([H:11])([H:12])[H:13])[H:7])([H:16])[H:17])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCOC": { + "index": "CNCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.27397462, + 1.97574118, + 0.90611376, + 0.35611522, + -1.76556493, + -0.67649376, + -1.49746325, + 4.66057885, + 0.80153717, + 2.27294823, + -2.56347977, + 1.15346803, + 0.23272177, + 0.92918514, + -1.12701874, + -1.38896551, + -2.23909354, + -0.0501949, + 0.22034221, + 5.58204867, + 0.09243868, + -1.7687165, + 5.4239206, + 2.69808191, + -3.09846599, + 5.15432525, + -0.42889073, + 2.1375903, + -4.64093099, + 1.47118427, + 4.13865261, + -2.28960626, + 0.37605789, + 2.09448208, + -1.44647971, + 2.89969531, + -0.60869297, + 1.37817494, + -2.97304394, + 2.05532987, + 1.80855613, + -1.00364623 + ], + "name": "C3H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCOC", + "canonical_isomeric_smiles": "CNCOC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]", + "molecular_formula": "C3H9NO", + "standard_inchi": "InChI=1S/C3H9NO/c1-4-3-5-2/h4H,3H2,1-2H3", + "inchi_key": "YNVUTAPHFZKPBN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NO/c1-4-3-5-2/h4H,3H2,1-2H3", + "fixed_hydrogen_inchi_key": "YNVUTAPHFZKPBN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YNVUTAPHFZKPBN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCOC=O": { + "index": "CNCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.62186871, + 4.11373832, + 1.5584524, + -1.47774759, + 0.59186571, + -0.75286482, + -2.64569087, + 2.85049773, + -0.41323846, + 0.97300843, + -2.72295948, + 0.51835933, + -0.82046753, + -4.76685585, + -0.07066979, + -0.06254295, + -0.29697528, + 1.30975269, + -3.75772445, + 3.57039178, + -2.00457656, + 2.09806594, + -2.38161741, + -1.0383592, + -2.10727172, + -4.3858698, + -1.71286898, + 0.29226707, + -6.48373683, + -0.53395463, + -2.03475254, + -5.00982214, + 1.56388981, + -1.33908592, + -0.50870464, + 2.95147902, + 1.43140659, + 1.05114716, + 1.69456173 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCOC=O", + "canonical_isomeric_smiles": "CNCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13])[H:7]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c1-4-2-6-3-5/h3-4H,2H2,1H3", + "inchi_key": "BXNATNVLJDMORB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c1-4-2-6-3-5/h3-4H,2H2,1H3", + "fixed_hydrogen_inchi_key": "BXNATNVLJDMORB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BXNATNVLJDMORB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:6]([N:4]([C:5]([H:9])([H:10])[H:11])[H:8])([H:12])[H:13])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CNCSC": { + "index": "CNCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.38511415, + 2.08561015, + -1.79844273, + -0.5040024, + -1.18839997, + 2.11175623, + -2.73547609, + 3.16851032, + -0.88582224, + -0.75510938, + -3.51350249, + 0.55479255, + 1.35570002, + 0.62095419, + 1.19946673, + -0.06589619, + -1.76045293, + 3.89903882, + -2.6324304, + 4.17562755, + 0.89765988, + -3.4850539, + 4.48955661, + -2.3059631, + -3.98261823, + 1.50650897, + -0.81368265, + -1.24548187, + -3.05336455, + -1.38460592, + 1.00605541, + -4.55473707, + 0.55510308, + -2.23479601, + -4.7106881, + 1.37288294, + 3.181352, + -0.28298549, + 1.07119859, + 1.57568837, + 2.12588332, + 2.60815883 + ], + "name": "C3H9NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CNCSC", + "canonical_isomeric_smiles": "CNCSC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C]([H])([H])[H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]", + "molecular_formula": "C3H9NS", + "standard_inchi": "InChI=1S/C3H9NS/c1-4-3-5-2/h4H,3H2,1-2H3", + "inchi_key": "HSAYITOXJYHLRA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NS/c1-4-3-5-2/h4H,3H2,1-2H3", + "fixed_hydrogen_inchi_key": "HSAYITOXJYHLRA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HSAYITOXJYHLRA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([N:2]([C:4]([H:10])([H:11])[H:12])[H:6])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CO": { + "index": "CO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.24233098, + -0.82200108, + -1.36495942, + 0.00127502, + 0.2593665, + 0.73827006, + 0.95896323, + -2.64298557, + -1.34937774, + -1.99775214, + -0.07730531, + 0.79396524, + 0.32189145, + 2.29740476, + 0.7067991, + 0.81914062, + -0.46723454, + 2.50893152 + ], + "name": "CH4O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "CO", + "canonical_isomeric_smiles": "CO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[H:3]", + "molecular_formula": "CH4O", + "standard_inchi": "InChI=1S/CH4O/c1-2/h2H,1H3", + "inchi_key": "OKKJLVBELUTLKV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH4O/c1-2/h2H,1H3", + "fixed_hydrogen_inchi_key": "OKKJLVBELUTLKV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OKKJLVBELUTLKV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "COC": { + "index": "COC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.99160212, + 0.19251695, + -0.10637682, + 0.9208314, + -1.21668197, + 1.17859396, + -0.03106053, + 2.48560406, + -1.12538889, + 2.38483791, + -1.84542812, + -0.08178575, + 0.05986915, + -2.91517066, + 1.99667196, + 1.7735441, + -0.17060047, + 2.77890623, + -1.56733345, + 3.7719029, + -1.72641577, + 1.14926297, + 3.4394118, + 0.22290937, + 1.11754184, + 2.09131294, + -2.85711558 + ], + "name": "C2H6O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "COC", + "canonical_isomeric_smiles": "COC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]", + "molecular_formula": "C2H6O", + "standard_inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3", + "inchi_key": "LCGLNKUTAGEVQW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6O/c1-3-2/h1-2H3", + "fixed_hydrogen_inchi_key": "LCGLNKUTAGEVQW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LCGLNKUTAGEVQW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "COC(C)=O": { + "index": "COC(C)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.27371188, + -2.06824026, + -0.96634588, + 0.5878465, + 1.66044955, + 1.18746205, + -0.66388568, + -0.23188228, + -0.00163187, + 3.29600352, + 1.27326568, + 1.20577674, + -3.48368131, + 0.06780242, + -0.12047822, + 4.27569603, + 3.02704839, + 1.79963757, + 3.79207339, + -0.34935745, + 2.45211814, + 4.05490875, + 0.88382075, + -0.71517892, + -4.15626264, + 1.45224388, + 1.20446047, + -4.32632566, + -1.73232637, + 0.29942979, + -4.04923863, + 0.58437527, + -1.98429299 + ], + "name": "C3H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[C:5]([H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[C:5]([H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "COC(C)=O", + "canonical_isomeric_smiles": "COC(C)=O", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C](=[O])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[C:5]([H:9])([H:10])[H:11]", + "molecular_formula": "C3H6O2", + "standard_inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", + "inchi_key": "KXKVLQRXCPHEJC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3", + "fixed_hydrogen_inchi_key": "KXKVLQRXCPHEJC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KXKVLQRXCPHEJC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[C:5]([H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "COC=O": { + "index": "COC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.63004462, + -2.42349744, + -0.44347267, + 0.37687944, + 1.86707662, + -0.1643575, + -0.43136084, + -0.43833991, + -0.93525478, + 2.51179879, + 1.92467744, + 1.50584363, + -2.11970138, + -0.45526092, + -2.18294652, + 4.22341154, + 1.80738764, + 0.3905325, + 2.42568619, + 0.40108667, + 2.88332428, + 2.56400241, + 3.73845235, + 2.51796992 + ], + "name": "C2H4O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "COC=O", + "canonical_isomeric_smiles": "COC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[H:5]", + "molecular_formula": "C2H4O2", + "standard_inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3", + "inchi_key": "TZIHFWKZFHZASV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O2/c1-4-2-3/h2H,1H3", + "fixed_hydrogen_inchi_key": "TZIHFWKZFHZASV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "TZIHFWKZFHZASV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:4]([H:6])([H:7])[H:8])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOC": { + "index": "CCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.3075825, + 1.32277594, + 1.01561723, + -0.9655929, + 1.10803645, + 3.39115362, + 1.46545873, + -0.7534841, + -2.92291532, + -0.34572293, + -0.70488969, + -0.69376002, + -0.58484936, + -0.68316223, + 4.26255586, + -0.22973813, + 2.58153833, + 4.63970055, + -2.98934875, + 1.29559158, + 3.12443905, + 0.9225388, + -2.20333034, + -4.33042653, + 3.36258969, + -1.10407852, + -2.20046037, + 1.53841302, + 1.00565048, + -3.9519712, + -0.26359529, + -2.55300999, + 0.31871834, + -2.30608475, + -0.41129953, + -1.31625868 + ], + "name": "C3H8O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOC", + "canonical_isomeric_smiles": "CCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H8O", + "standard_inchi": "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3", + "inchi_key": "XOBKSJJDNFUZPF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "XOBKSJJDNFUZPF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XOBKSJJDNFUZPF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "COCC(N)=O": { + "index": "COCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.18646115, + 4.0590781, + 1.27000396, + -1.94790668, + -2.28622199, + 0.04077153, + 0.16603198, + 1.83770746, + 0.53487921, + 2.19406802, + 0.89031424, + -0.68528728, + -4.12510199, + -3.8404111, + 0.57294278, + -2.23791176, + 0.27483453, + 0.9190554, + 2.14306173, + -0.9420119, + -1.2330895, + 3.84541261, + 1.86254402, + -0.70457003, + -3.66431955, + -5.87320895, + 0.52918938, + -5.57509495, + -3.58802997, + -0.84479909, + -4.8639755, + -3.39290737, + 2.46456965, + -3.7523821, + 1.15207156, + -0.19181412, + -2.67402187, + 0.28099602, + 2.93083276 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "COCC(N)=O", + "canonical_isomeric_smiles": "COCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)", + "inchi_key": "MTEZLAATISORQK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2", + "fixed_hydrogen_inchi_key": "MTEZLAATISORQK-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MTEZLAATISORQK-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)COC": { + "index": "CNC(=O)COC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.25448171, + -2.71240837, + -3.41039891, + 0.68443581, + 3.02623291, + 0.28970454, + 0.08066844, + -1.27151261, + -1.64761463, + -0.84303436, + -2.06455773, + 0.60617566, + 3.04117526, + 3.33754137, + 1.57933024, + 0.80182975, + 1.53419783, + -1.9556207, + -1.95112696, + -4.53849985, + 1.0334014, + -1.10504145, + -0.71296961, + 1.94798373, + 4.44242321, + 4.29718616, + 0.34552691, + 2.80703673, + 4.32436984, + 3.37021765, + 3.8423142, + 1.50497216, + 2.07317982, + 2.67797698, + 1.5643256, + -2.74811593, + -0.55878033, + 2.33447026, + -3.25591959, + -3.87763925, + -4.2711775, + 1.8265801, + -0.72406971, + -5.54565808, + 2.36761219, + -2.03451578, + -5.70778835, + -0.72778862 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)COC", + "canonical_isomeric_smiles": "CNC(=O)COC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[O][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[O][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-5-4(6)3-7-2/h3H2,1-2H3,(H,5,6)", + "inchi_key": "DYJPVSYLWLJPEE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-5-4(6)3-7-2/h3H2,1-2H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "DYJPVSYLWLJPEE-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DYJPVSYLWLJPEE-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "COCC(=O)O": { + "index": "COCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.73377722, + -1.43550453, + 3.43251823, + 1.88500801, + -3.84951212, + 1.12065748, + 2.20783107, + -0.14875816, + -2.48592056, + 0.59356336, + -1.74449888, + 1.63747994, + 2.23833978, + 1.88830319, + -4.25845679, + 1.01996714, + 0.50092185, + -0.12572001, + 2.85887969, + -3.52910174, + -0.36142104, + 3.45137717, + 1.43254489, + -5.85948397, + 0.27790849, + 2.19305587, + -4.93686075, + 2.94503509, + 3.58717304, + -3.41089203, + 2.06436895, + 2.01459828, + 0.81527043, + -0.8793782, + 1.17903121, + -0.69016394 + ], + "name": "C3H6O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "COCC(=O)O", + "canonical_isomeric_smiles": "COCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H6O3", + "standard_inchi": "InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)", + "inchi_key": "RMIODHQZRUFFFF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "RMIODHQZRUFFFF-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RMIODHQZRUFFFF-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCC(N)=O": { + "index": "COCCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.42934377, + 1.91245413, + -4.0577152, + 2.10221637, + -0.04672133, + 3.01772502, + -0.95093935, + 1.48993339, + -1.85461599, + -2.69522455, + 0.19804264, + -0.40668445, + 2.86230023, + -2.54584271, + 3.8477568, + 3.18244142, + 0.60110922, + 0.58127, + 1.49058522, + 2.50945573, + -0.72694469, + -2.32885263, + -0.1899055, + 1.47132202, + -4.04087605, + -0.76219286, + -1.40345022, + 4.93037154, + -2.74918665, + 4.02484248, + 2.02944579, + -4.01517647, + 2.62410026, + 2.16078418, + -2.98648305, + 5.76344247, + 5.05074432, + 1.44807217, + 0.79698384, + 3.46937738, + -1.11299955, + -0.58404699, + 2.49474, + 3.322483, + -2.30790698, + 1.06604401, + 4.07047106, + 0.55811526 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCC(N)=O", + "canonical_isomeric_smiles": "COCCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)", + "inchi_key": "BPXCLLWXDHBFRH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2", + "fixed_hydrogen_inchi_key": "BPXCLLWXDHBFRH-GLFQYTTQNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BPXCLLWXDHBFRH-GLFQYTTQNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCOC": { + "index": "CNC(=O)CCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.55723607, + -1.97680379, + -1.93017433, + 1.67623352, + 3.09738378, + 1.21454548, + -1.72215845, + -0.66204712, + -1.66610694, + 0.74374589, + -1.51920017, + -1.66932091, + 2.85555691, + 3.07446474, + 3.66842402, + 1.39492544, + -4.16887702, + -1.86603215, + -1.03309199, + 2.89847478, + 1.38100977, + -2.013355, + 2.13603727, + -1.27760883, + 2.14317797, + -0.25950479, + -1.28091415, + 3.04516101, + 1.13074374, + 4.32120025, + 1.68226982, + 4.17537885, + 4.98309802, + 4.73542036, + 3.95268937, + 3.57723692, + 0.69597333, + -5.16061893, + -0.171568, + 3.41095037, + -4.32173055, + -2.054338, + 0.59102854, + -4.94162617, + -3.6444712, + -1.66396967, + 1.53070621, + 2.80261282, + -1.77282649, + 4.79559481, + 1.77001238, + -3.98834016, + 2.64125615, + -1.40533857, + -1.00407154, + 3.18071178, + -2.71400646 + ], + "name": "C5H11NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])[C:8]([C:7]([O:2][C:5]([H:10])([H:11])[H:12])([H:16])[H:17])([H:18])[H:19]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ], + [ + 7, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])[C:8]([C:7]([O:2][C:5]([H:10])([H:11])[H:12])([H:16])[H:17])([H:18])[H:19]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCOC", + "canonical_isomeric_smiles": "CNC(=O)CCOC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])[C:8]([C:7]([O:2][C:5]([H:10])([H:11])[H:12])([H:16])[H:17])([H:18])[H:19]", + "molecular_formula": "C5H11NO2", + "standard_inchi": "InChI=1S/C5H11NO2/c1-6-5(7)3-4-8-2/h3-4H2,1-2H3,(H,6,7)", + "inchi_key": "SIXSDXBPHBHLPS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NO2/c1-6-5(7)3-4-8-2/h3-4H2,1-2H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "SIXSDXBPHBHLPS-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SIXSDXBPHBHLPS-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([H:13])([H:14])[H:15])[H:9])[C:8]([C:7]([O:2][C:5]([H:10])([H:11])[H:12])([H:16])[H:17])([H:18])[H:19]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCC(=O)O": { + "index": "COCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.70598512, + 2.31259176, + -0.64128152, + 6.12302669, + -0.89698874, + 0.83382115, + -3.07797607, + -1.30081859, + 0.60972456, + 3.89131962, + 0.24570944, + 0.40008477, + -5.14754949, + -0.76408533, + -1.00632686, + -0.88566607, + 0.04961844, + -0.13213287, + 1.47949346, + -1.1366808, + 1.08421396, + 7.49530906, + 0.26377793, + 0.36969419, + -5.41041009, + 1.27118394, + -1.10434874, + -4.77087382, + -1.49783608, + -2.91732111, + -6.86876833, + -1.6783797, + -0.21012525, + -0.73128002, + 0.00803384, + -2.19345415, + -1.018759, + 2.05967786, + 0.50416787, + 1.24692925, + -1.21771068, + 3.13319271, + 1.57461618, + -3.0805854, + 0.38735457 + ], + "name": "C4H8O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([O:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([O:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCC(=O)O", + "canonical_isomeric_smiles": "COCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([O:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]", + "molecular_formula": "C4H8O3", + "standard_inchi": "InChI=1S/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)", + "inchi_key": "YSIKHBWUBSFBRZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "YSIKHBWUBSFBRZ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YSIKHBWUBSFBRZ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([O:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCN": { + "index": "COCCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.1933923, + 1.15766058, + -1.65189121, + -0.02486105, + 1.27094492, + 3.85112823, + 1.15450609, + 2.11192901, + -3.80390202, + -0.10972973, + -1.52177256, + -1.41998131, + 0.41292358, + -1.38960653, + 3.4129089, + -1.24507965, + -2.26122886, + 1.17912571, + 0.32183499, + 2.21659509, + 2.20663803, + -1.86057727, + 1.61135684, + 4.43415119, + 3.17274567, + 1.69630072, + -3.60442511, + 0.45633834, + 1.1441762, + -5.51196582, + 0.96529543, + 4.16976865, + -3.8537432, + -1.26936249, + -2.36173932, + -2.94541738, + 1.79619191, + -2.27995782, + -1.51236911, + 0.0123804, + -2.47512481, + 5.12275731, + 2.35732826, + -1.66837668, + 2.84977664, + -3.14329462, + -1.52356833, + 1.32836113, + -1.50176934, + -4.29059423, + 1.26624686 + ], + "name": "C4H11NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCN", + "canonical_isomeric_smiles": "COCCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]", + "molecular_formula": "C4H11NO", + "standard_inchi": "InChI=1S/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3", + "inchi_key": "FAXDZWQIWUSWJH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3", + "fixed_hydrogen_inchi_key": "FAXDZWQIWUSWJH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FAXDZWQIWUSWJH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCO": { + "index": "COCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.25636499, + -2.53601, + -2.85438076, + -1.08974981, + 0.93443276, + 1.61446268, + -1.56417929, + 3.25788712, + 2.95634582, + 0.29141022, + -1.68230992, + -3.36740963, + 1.41475002, + 0.87705845, + 0.56972352, + 1.88483376, + -1.54162361, + -0.95978931, + -3.07308066, + -1.40806933, + -1.68569792, + 0.21179566, + 3.92701186, + 3.8008757, + -2.25180141, + 4.72214143, + 1.66784729, + -2.99846239, + 3.01730669, + 4.47113154, + 1.16878388, + -3.04089434, + -4.69146872, + 0.28038089, + 0.1108379, + -4.40045216, + 1.69163363, + 2.51612516, + -0.7072483, + 2.74132192, + 1.04809922, + 2.1308204, + 3.85413517, + -1.57497955, + -1.45877657, + 1.51737681, + -3.24434551, + 0.22571288 + ], + "name": "C4H10O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([O:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([O:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCO", + "canonical_isomeric_smiles": "COCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([O:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]", + "molecular_formula": "C4H10O2", + "standard_inchi": "InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "inchi_key": "JDFDHBSESGTDAL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "JDFDHBSESGTDAL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JDFDHBSESGTDAL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([O:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCOC": { + "index": "COCCCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.81708278, + -1.7409996, + -0.10485471, + -2.77040578, + 2.40274147, + -0.80950603, + 5.44237316, + -1.2813763, + -0.5734327, + -4.73455982, + 2.81155413, + -2.57081894, + 1.85469101, + 0.16476017, + 1.54690164, + -2.69763632, + -0.18894782, + -0.03543878, + -0.91295529, + -0.34642043, + 2.2126839, + 6.59191783, + -1.55686535, + 1.16522029, + 6.15615172, + -2.51660251, + -1.99031363, + 5.72121551, + 0.6245764, + -1.26454233, + -6.55352052, + 1.98120315, + -1.99778909, + -4.97123289, + 4.84396226, + -2.84975704, + -4.22080243, + 2.08029214, + -4.4386143, + 2.04803261, + 2.02641407, + 0.67548831, + 3.02173623, + 0.34692493, + 3.21769348, + -2.06799224, + -1.45044452, + -1.52946563, + -4.55150216, + -0.91325187, + 0.48443801, + -1.41461362, + 1.10250285, + 3.60140668, + -1.07259821, + -2.24296936, + 3.07944237 + ], + "name": "C5H12O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([O:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([O:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCOC", + "canonical_isomeric_smiles": "COCCCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([O:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]", + "molecular_formula": "C5H12O2", + "standard_inchi": "InChI=1S/C5H12O2/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "inchi_key": "UUAMLBIYJDPGFU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12O2/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "UUAMLBIYJDPGFU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UUAMLBIYJDPGFU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([O:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCOC=O": { + "index": "COCCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.07631761, + 4.49178907, + -2.85409151, + 3.5303707, + 0.18498462, + -3.34084117, + -0.38042318, + -2.42177118, + 3.27932026, + 3.70624959, + 2.63560833, + -4.08974676, + -1.28263411, + -2.2964906, + 5.86643274, + 2.49595512, + -0.19995367, + -0.82639131, + -1.54021949, + -0.50631376, + 1.73754402, + -0.40332208, + -0.60340075, + -0.86544946, + 4.3278021, + 2.9699318, + -6.02664818, + -0.38364748, + -3.80497612, + 6.98265865, + -3.3946877, + -2.48897955, + 5.89770828, + -0.75104923, + -0.50523797, + 6.70433127, + 3.02430615, + 1.40452635, + 0.43941731, + 3.41849792, + -1.87604384, + -0.05792301, + -3.58842353, + -0.83311154, + 1.61870975, + -1.21218429, + 1.34093598, + 2.55024251, + -0.80475531, + -2.3957695, + -1.72971973, + -1.28505298, + 0.87839714, + -2.03320131 + ], + "name": "C5H10O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([O:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([O:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCOC=O", + "canonical_isomeric_smiles": "COCCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([O:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]", + "molecular_formula": "C5H10O3", + "standard_inchi": "InChI=1S/C5H10O3/c1-7-3-2-4-8-5-6/h5H,2-4H2,1H3", + "inchi_key": "XZGHPJWDJDHITH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O3/c1-7-3-2-4-8-5-6/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "XZGHPJWDJDHITH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XZGHPJWDJDHITH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([O:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCS": { + "index": "COCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.04324574, + 2.42012466, + 0.50122451, + -0.83361806, + -3.13751569, + -2.22562741, + 4.82716591, + 1.66184872, + 2.40297913, + 0.45353691, + 1.7860624, + 0.98035413, + -0.2646708, + 0.10860169, + -3.43194806, + -1.02813688, + 2.09691773, + -1.43413836, + -3.25166553, + -2.8786546, + -1.60717983, + 6.76976809, + 2.33580861, + 1.96805126, + 4.8698362, + -0.40609801, + 2.64623198, + 4.20123793, + 2.44838852, + 4.25438206, + -0.30646307, + 2.96693004, + 2.48902212, + 0.31526057, + -0.09309195, + 1.77574198, + -1.40410824, + 0.37475976, + -5.1469336, + 1.71239715, + 0.28141804, + -3.88873844, + -0.72362119, + 3.95505203, + -2.25603519, + -3.07056774, + 2.04605223, + -1.06598025 + ], + "name": "C4H10OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:6]([C:5]([S:2][H:7])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:6]([C:5]([S:2][H:7])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCS", + "canonical_isomeric_smiles": "COCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:6]([C:5]([S:2][H:7])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12]", + "molecular_formula": "C4H10OS", + "standard_inchi": "InChI=1S/C4H10OS/c1-5-3-2-4-6/h6H,2-4H2,1H3", + "inchi_key": "SUBKXISIZSZEQQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10OS/c1-5-3-2-4-6/h6H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "SUBKXISIZSZEQQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SUBKXISIZSZEQQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:6]([C:5]([S:2][H:7])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCCSC": { + "index": "COCCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.39364874, + 0.78502681, + -0.63734499, + -4.12276726, + -2.74836576, + 1.99525995, + 4.3875197, + 2.65117604, + -2.39895644, + -6.3840405, + -2.93302804, + -0.59468145, + 2.04230707, + 1.96663317, + 1.36670945, + -1.83446116, + -0.57798501, + 0.6487305, + 0.20445568, + 0.14309976, + 2.60374933, + 5.5851687, + 1.587558, + -3.74003918, + 2.89886766, + 3.58600004, + -3.39903547, + 5.58841443, + 4.05783775, + -1.4611942, + -5.3396798, + -3.27052516, + -2.34533382, + -7.64103089, + -4.51524854, + -0.27690535, + -7.53202584, + -1.22926797, + -0.79593024, + 0.99299758, + 3.62514752, + 0.64215096, + 3.50109783, + 2.50658215, + 2.73438915, + -2.82702993, + 1.11308065, + -0.08156008, + -1.0109311, + -1.46780337, + -1.02647966, + 1.21771631, + -1.5144477, + 3.16437003, + -0.65630097, + 1.02229601, + 4.27615108 + ], + "name": "C5H12OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCCSC", + "canonical_isomeric_smiles": "COCCCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]", + "molecular_formula": "C5H12OS", + "standard_inchi": "InChI=1S/C5H12OS/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "inchi_key": "BMEQLFPMTJNSMA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12OS/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "BMEQLFPMTJNSMA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BMEQLFPMTJNSMA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCN": { + "index": "COCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.06525611, + 0.28908796, + -2.05770447, + -1.86825289, + -2.39331087, + 1.46246925, + 3.56055884, + 1.31308796, + -2.08902439, + -0.63768808, + 1.6910085, + -0.47073762, + -2.80988396, + -0.04850096, + 0.30388473, + -0.91770883, + -2.04504616, + 3.09127167, + -0.65553448, + -3.28862854, + 0.32448904, + 3.53161037, + 3.34815803, + -2.37646339, + 4.53800065, + 0.99073719, + -0.3030907, + 4.58402886, + 0.42164229, + -3.6752606, + -1.37793142, + 3.37260893, + -1.39674148, + 0.30953959, + 2.29472491, + 1.26513435, + -4.07714634, + 0.81231688, + 1.70384725, + -3.96486041, + -0.56447297, + -1.31942162 + ], + "name": "C3H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCN", + "canonical_isomeric_smiles": "COCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]", + "molecular_formula": "C3H9NO", + "standard_inchi": "InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3", + "inchi_key": "ASUDFOJKTJLAIK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NO/c1-5-3-2-4/h2-4H2,1H3", + "fixed_hydrogen_inchi_key": "ASUDFOJKTJLAIK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ASUDFOJKTJLAIK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCNC=O": { + "index": "COCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.66231533, + -2.47313002, + -3.36017026, + 2.4954237, + 1.56083455, + 1.99145419, + -0.96244201, + -1.0990154, + -4.0223397, + 1.17610131, + -1.00507907, + -2.60508408, + 1.32597121, + 3.80912294, + 3.06312878, + 0.89066679, + -0.6412359, + 2.09062766, + 1.49812668, + -2.32841222, + -0.22129389, + -1.15103531, + 0.09571333, + -5.67016327, + 2.39105364, + 0.39962389, + -2.99071796, + 2.60665558, + 5.37381, + 2.74246158, + -0.4518522, + 4.17499048, + 2.10844292, + 0.95643161, + 3.5367502, + 5.0864343, + -1.08229531, + -0.14688882, + 2.03332747, + 1.19936153, + -1.72380621, + 3.81549907, + 3.46025315, + -2.95474705, + -0.0087845, + 0.32744682, + -4.07957749, + -0.15189644 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[H:9])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[H:9])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCNC=O", + "canonical_isomeric_smiles": "COCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[H:9])[H:8]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)", + "inchi_key": "SSQTXMAIJVOVIP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "SSQTXMAIJVOVIP-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SSQTXMAIJVOVIP-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:6]([O:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[H:9])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCO": { + "index": "COCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.45796025, + 2.88840283, + -2.0351256, + -2.03225607, + -1.10160806, + 0.27054696, + -3.02141409, + -3.55884812, + 0.84242685, + 1.39553301, + 1.74170425, + 0.21880621, + 0.62177885, + -1.03750069, + 0.28522763, + -1.27750284, + 2.33377868, + -2.28077759, + -4.90600197, + -3.80266662, + 0.12164174, + -3.07472448, + -3.82758586, + 2.92027692, + -1.84890814, + -5.07839026, + 0.02493022, + 3.45120079, + 1.96265553, + 0.36106246, + 0.62618587, + 2.73374059, + 1.88048149, + 1.43357923, + -1.91006016, + 1.99380131, + 1.47866378, + -1.96433741, + -1.36243073 + ], + "name": "C3H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([O:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([O:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCO", + "canonical_isomeric_smiles": "COCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([O:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]", + "molecular_formula": "C3H8O2", + "standard_inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3", + "inchi_key": "XNWFRZJHXBZDAG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "XNWFRZJHXBZDAG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XNWFRZJHXBZDAG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([O:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCOC": { + "index": "COCCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.41180634, + 2.36005271, + -0.22492535, + -1.00253529, + -3.45660125, + -1.50991589, + 2.10296676, + 4.04898182, + 1.0193464, + 0.77448865, + -2.71185014, + -3.40874202, + -0.63605749, + 0.36545835, + 1.2972274, + -2.30639901, + -1.38177221, + -0.37240875, + 2.24348569, + 5.7859567, + -0.02954515, + 1.54050187, + 4.54327339, + 2.91150795, + 3.99634996, + 3.28663893, + 1.21170682, + 2.1094643, + -1.32851972, + -2.68562883, + 1.88143822, + -4.35223115, + -4.06027746, + -0.29899961, + -2.06188058, + -5.01187348, + 0.92725263, + -0.69616678, + 2.23744297, + -1.78343775, + 1.27885842, + 2.76700934, + -3.29604542, + -0.22971108, + -1.76044516, + -3.7776174, + -2.19737323, + 0.82584795 + ], + "name": "C4H10O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([O:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([O:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCOC", + "canonical_isomeric_smiles": "COCCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([O:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]", + "molecular_formula": "C4H10O2", + "standard_inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3", + "inchi_key": "XTHFKEDIFFGKHM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "XTHFKEDIFFGKHM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XTHFKEDIFFGKHM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([O:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCOC=O": { + "index": "COCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 6.63990006, + 1.35456994, + -0.31095447, + 2.35304672, + 2.13551576, + 0.15062983, + -1.80882195, + -1.212073, + -1.49466187, + 4.77790999, + 2.72769877, + -0.33035033, + -4.44944992, + -1.67143487, + -1.7910852, + 1.92748637, + -0.39801054, + 1.00518281, + -0.95908747, + -0.93049482, + 1.04346603, + 5.10758292, + 4.66790833, + -1.01626331, + -5.45410402, + 0.07613513, + -1.79145972, + -4.8352478, + -2.57203316, + -3.64575796, + -5.15466271, + -2.85975397, + -0.26737045, + 2.82796594, + -0.62277709, + 2.89176728, + 2.79279273, + -1.76807357, + -0.26715514, + -1.31583055, + -2.71439978, + 2.07605002, + -2.01961488, + 0.54337678, + 2.07597073 + ], + "name": "C4H8O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([O:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([O:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCOC=O", + "canonical_isomeric_smiles": "COCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([O:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]", + "molecular_formula": "C4H8O3", + "standard_inchi": "InChI=1S/C4H8O3/c1-6-2-3-7-4-5/h4H,2-3H2,1H3", + "inchi_key": "HVSACIINGLQLCS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O3/c1-6-2-3-7-4-5/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "HVSACIINGLQLCS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HVSACIINGLQLCS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([O:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCS": { + "index": "COCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.41025967, + 1.01696335, + -1.88178672, + 2.71243, + -0.99675558, + 2.62411198, + -2.75952487, + 1.88679465, + -2.91712445, + -0.36212775, + -1.68384707, + -1.59694061, + 2.19858407, + -2.35856861, + -0.48966085, + 1.95385028, + 1.3308531, + 2.05805793, + -2.91536642, + 3.900176, + -2.54266996, + -2.76564576, + 1.54141681, + -4.91694618, + -4.45728762, + 1.0499397, + -2.17114335, + -0.47156871, + -2.62490944, + -3.39202858, + -1.87541848, + -2.3942194, + -0.33188089, + 3.66414383, + -1.63024992, + -1.7193636, + 2.41751014, + -4.36848188, + -0.33555594 + ], + "name": "C3H8OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([C:5]([S:2][H:6])([H:12])[H:13])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([C:5]([S:2][H:6])([H:12])[H:13])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCS", + "canonical_isomeric_smiles": "COCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([C:5]([S:2][H:6])([H:12])[H:13])([H:10])[H:11]", + "molecular_formula": "C3H8OS", + "standard_inchi": "InChI=1S/C3H8OS/c1-4-2-3-5/h5H,2-3H2,1H3", + "inchi_key": "VHXDADVHQVXSKC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8OS/c1-4-2-3-5/h5H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "VHXDADVHQVXSKC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VHXDADVHQVXSKC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([C:5]([S:2][H:6])([H:12])[H:13])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "COCCSC": { + "index": "COCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.08018664, + 0.62014253, + 3.1908423, + -0.64663012, + -2.65326297, + -3.88850957, + -1.93436846, + 2.86298529, + 4.39723662, + 1.57572475, + -0.45130611, + -5.38836308, + -1.39823054, + 0.52383498, + 0.4802516, + -0.21225948, + -2.02212059, + -0.46020881, + -3.98532916, + 3.01892888, + 4.1925086, + -1.53771344, + 2.771119, + 6.41328543, + -1.01893572, + 4.56648686, + 3.64677281, + 3.46010425, + -0.79938176, + -4.69318169, + 1.06544343, + 1.50526434, + -4.93911754, + 1.55075381, + -0.7613838, + -7.42402505, + -3.38471599, + 0.58086141, + -0.06593751, + -0.4082492, + 2.03871487, + -0.52015881, + -1.0758035, + -3.52660954, + 0.58426337, + 1.83200253, + -2.01659577, + -0.00811202 + ], + "name": "C4H10OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "COCCSC", + "canonical_isomeric_smiles": "COCCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]", + "molecular_formula": "C4H10OS", + "standard_inchi": "InChI=1S/C4H10OS/c1-5-3-4-6-2/h3-4H2,1-2H3", + "inchi_key": "FIUYYKGOPZCCRI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10OS/c1-5-3-4-6-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "FIUYYKGOPZCCRI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FIUYYKGOPZCCRI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "COCN": { + "index": "COCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.2886785, + 0.60938631, + -0.544033, + 1.76975839, + -2.63823952, + 1.17281334, + -1.96486771, + 2.69483934, + -0.21124626, + -0.14326756, + -0.79442086, + 1.72500241, + 3.39763584, + -1.73572393, + 0.7387673, + 1.2198599, + -3.50583397, + -0.44245444, + -2.20648394, + 3.73257498, + -1.98816115, + -3.74978448, + 1.98256132, + 0.51564051, + -1.11272911, + 4.01958326, + 1.1967701, + 0.527258, + 0.3859302, + 3.30638905, + -1.97003682, + -1.66788829, + 2.16233383 + ], + "name": "C2H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "COCN", + "canonical_isomeric_smiles": "COCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]", + "molecular_formula": "C2H7NO", + "standard_inchi": "InChI=1S/C2H7NO/c1-4-2-3/h2-3H2,1H3", + "inchi_key": "KZRAAPTWXAMZHQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7NO/c1-4-2-3/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "KZRAAPTWXAMZHQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KZRAAPTWXAMZHQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "COCNC=O": { + "index": "COCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.26341517, + 2.00799282, + -3.37381211, + -1.47694314, + -1.31090417, + 3.03949134, + 0.2766946, + -0.04626113, + -3.45794411, + -0.5693347, + -1.13440498, + -1.25592327, + -3.95689071, + -0.32027579, + 3.40292841, + -0.17614658, + 0.0683572, + 1.15815945, + -0.07027939, + -0.99561243, + -5.20491569, + -1.52941585, + -2.78568537, + -1.35495764, + -4.78712005, + -1.28669679, + 5.01263985, + -3.8520897, + 1.67470415, + 3.87232912, + -5.16320281, + -0.51574875, + 1.71208841, + -0.76995436, + 2.03398662, + 1.14114324, + 1.81502236, + 0.07397061, + 1.64713277 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "COCNC=O", + "canonical_isomeric_smiles": "COCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c1-6-3-4-2-5/h2H,3H2,1H3,(H,4,5)", + "inchi_key": "QELYRPVNQKUJDA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c1-6-3-4-2-5/h2H,3H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "QELYRPVNQKUJDA-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QELYRPVNQKUJDA-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([O:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "COCO": { + "index": "COCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.40362806, + -2.6149686, + -0.69930354, + 0.20588754, + 1.44169142, + 0.93956453, + -0.09753741, + 2.67418902, + -1.44800639, + 1.671067, + -0.82855179, + 0.86537507, + -1.28478152, + -2.86733869, + 0.06118794, + 1.61266174, + 2.43057709, + -2.67442082, + -0.29626896, + 4.70549106, + -1.17602224, + -1.82041055, + 2.05464662, + -2.39784291, + 3.50313318, + -0.52854538, + 0.09105344, + 1.81173045, + -1.53937854, + 2.78444164 + ], + "name": "C2H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([O:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([O:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "COCO", + "canonical_isomeric_smiles": "COCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([O:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C2H6O2", + "standard_inchi": "InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3", + "inchi_key": "VHWYCFISAQVCCP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6O2/c1-4-2-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "VHWYCFISAQVCCP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VHWYCFISAQVCCP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([O:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "COCOC": { + "index": "COCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.79848249, + -0.63929664, + 0.49929178, + 1.67618306, + 0.36856856, + -2.14027173, + -2.23231801, + 1.5447709, + 2.05907503, + 1.18061296, + -0.95612997, + -4.42124891, + 0.86804635, + -0.9558922, + 0.07041066, + -4.25538002, + 2.06601096, + 2.01119801, + -1.14903297, + 3.11238245, + 1.25120978, + -1.50193706, + 1.18654992, + 3.93970194, + -0.58174752, + -2.04244674, + -4.27891968, + 1.00462222, + 0.36052043, + -6.02311681, + 2.71319592, + -2.30962739, + -4.90211376, + 1.91490443, + -0.16738459, + 1.67561808, + 1.35250768, + -2.94401393, + -0.15657833 + ], + "name": "C3H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([O:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([O:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "COCOC", + "canonical_isomeric_smiles": "COCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([O:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H8O2", + "standard_inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3", + "inchi_key": "NKDDWNXOKDWJAK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "NKDDWNXOKDWJAK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NKDDWNXOKDWJAK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([O:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "COCOC=O": { + "index": "COCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.75742819, + 4.73513247, + 0.19712516, + 0.67923499, + 0.7887241, + -1.20543916, + 1.43541543, + -2.86874642, + 0.93876036, + 0.83344731, + 3.3254316, + -1.35515408, + -1.02888456, + -3.89133359, + 0.61710157, + 1.53137358, + -0.22464861, + 1.18606479, + 0.13639792, + 4.25373192, + -3.02533925, + -1.3278706, + -5.3131395, + 2.10568152, + -1.15857271, + -4.86036573, + -1.22435026, + -2.55217986, + -2.50291245, + 0.81021981, + 0.26461741, + 0.44811366, + 2.71640291, + 3.48685969, + 0.35185407, + 1.47802457 + ], + "name": "C3H6O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "COCOC=O", + "canonical_isomeric_smiles": "COCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]", + "molecular_formula": "C3H6O3", + "standard_inchi": "InChI=1S/C3H6O3/c1-5-3-6-2-4/h2H,3H2,1H3", + "inchi_key": "VKWJMTLAAJULGF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O3/c1-5-3-6-2-4/h2H,3H2,1H3", + "fixed_hydrogen_inchi_key": "VKWJMTLAAJULGF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VKWJMTLAAJULGF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([O:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CCOCOC": { + "index": "CCOCOC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.8713301, + 1.04026231, + -2.14709231, + 1.65241001, + -1.45608512, + 0.56852163, + -2.73386539, + -0.8918189, + -1.99786838, + 1.56192836, + -0.05336888, + -1.70280413, + 1.63373996, + -1.59562739, + 5.11238754, + 1.90142905, + 0.12938437, + 2.79269361, + -3.42458637, + -0.95947854, + -0.07454612, + -2.04368709, + -2.75504893, + -2.50901667, + -4.28926016, + -0.51153497, + -3.29401256, + 2.0813383, + -1.33114787, + -3.21458899, + 2.94666516, + 1.49656126, + -1.60727546, + -0.2967464, + -2.23734723, + 5.20559241, + 2.91106078, + -3.21935982, + 5.0079686, + 1.97060045, + -0.52275299, + 6.81927407, + 3.80389751, + 0.98694506, + 2.90083271, + 0.4822371, + 1.64823492, + 2.84714612 + ], + "name": "C4H10O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([O:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([O:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCOCOC", + "canonical_isomeric_smiles": "CCOCOC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[O][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([O:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]", + "molecular_formula": "C4H10O2", + "standard_inchi": "InChI=1S/C4H10O2/c1-3-6-4-5-2/h3-4H2,1-2H3", + "inchi_key": "CHCLGECDSSWNCP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O2/c1-3-6-4-5-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "CHCLGECDSSWNCP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CHCLGECDSSWNCP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:7])([H:8])[H:9])[C:4]([O:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "COCS": { + "index": "COCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.44540249, + -0.58346055, + -0.95424973, + 0.62908254, + 0.98948061, + 1.57262939, + -3.07157133, + -1.65357783, + -3.35860957, + -1.95932779, + 1.63359894, + -0.69684722, + -0.58005803, + 1.36949765, + 3.76384196, + -4.25510383, + -3.32515812, + -3.55570489, + -3.66709716, + -0.39056598, + -4.89179626, + -1.08319178, + -2.11120206, + -3.5238558, + -1.20880812, + 2.23742382, + -2.48863893, + -3.05190028, + 3.09952522, + 0.12040319 + ], + "name": "C2H6OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:4]([S:2][H:5])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:4]([S:2][H:5])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "COCS", + "canonical_isomeric_smiles": "COCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:4]([S:2][H:5])([H:9])[H:10]", + "molecular_formula": "C2H6OS", + "standard_inchi": "InChI=1S/C2H6OS/c1-3-2-4/h4H,2H2,1H3", + "inchi_key": "MJGXOSYVWHETDC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6OS/c1-3-2-4/h4H,2H2,1H3", + "fixed_hydrogen_inchi_key": "MJGXOSYVWHETDC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MJGXOSYVWHETDC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:4]([S:2][H:5])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "COCSC": { + "index": "COCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.63390497, + -1.42381455, + -0.42688977, + 1.62204109, + 2.30063405, + -1.19270494, + -3.83744561, + -0.6339588, + -1.8085202, + 1.65264182, + 2.14022622, + 2.31801408, + 0.65346923, + -1.01045983, + -1.83342682, + -5.44960487, + -1.65282204, + -1.04039409, + -3.61686085, + -1.03939017, + -3.8335583, + -4.09422563, + 1.38924237, + -1.5492206, + 2.59967978, + 3.80925586, + 3.04953919, + 2.74244288, + 0.48306278, + 2.90196403, + -0.25072483, + 2.01836124, + 3.08136732, + 0.41498407, + -1.32627747, + -3.86147637, + 2.09622637, + -2.32412348, + -1.10830408 + ], + "name": "C3H8OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "COCSC", + "canonical_isomeric_smiles": "COCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H8OS", + "standard_inchi": "InChI=1S/C3H8OS/c1-4-3-5-2/h3H2,1-2H3", + "inchi_key": "VAGATLLGFQHQAA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8OS/c1-4-3-5-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "VAGATLLGFQHQAA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VAGATLLGFQHQAA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)(O)O": { + "index": "COP(=O)(O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "P", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.53364391, + 1.05158576, + -0.34976607, + -0.19570666, + 0.1812905, + -2.93561958, + -0.51949898, + 2.73123262, + 1.03982945, + 0.39819284, + -2.08907598, + 1.35251298, + 2.15233644, + -3.99189992, + 0.52397228, + 0.82665809, + 0.4418462, + -0.21697252, + 0.51170313, + 1.62927764, + -3.764616, + 0.43175257, + 2.97514146, + 2.54982193, + 4.06687345, + -3.35485314, + 0.82563467, + 1.94266008, + -4.27748244, + -1.49023143, + 1.72920746, + -5.6997826, + 1.62274653 + ], + "name": "CH5O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:6]([O:2][H:7])([O:3][H:8])[O:4][C:5]([H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 2.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:6]([O:2][H:7])([O:3][H:8])[O:4][C:5]([H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)(O)O", + "canonical_isomeric_smiles": "COP(=O)(O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:6]([O:2][H:7])([O:3][H:8])[O:4][C:5]([H:9])([H:10])[H:11]", + "molecular_formula": "CH5O4P", + "standard_inchi": "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)", + "inchi_key": "CAAULPUQFIIOTL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H", + "fixed_hydrogen_inchi_key": "CAAULPUQFIIOTL-IBIRENAJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CAAULPUQFIIOTL-IBIRENAJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:6]([O:2][H:7])([O:3][H:8])[O:4][C:5]([H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)([O-])OC": { + "index": "COP(=O)([O-])OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.44787208, + -3.81772747, + 0.95046954, + -1.545336, + -1.75536244, + -2.79041024, + 2.43377372, + 0.09552477, + -0.94814551, + -1.96057738, + 0.41757842, + 1.41074129, + 3.9879617, + -1.37726754, + -2.61793094, + -2.01917312, + 2.94894808, + 0.49878007, + -0.21050275, + -1.39372282, + -0.36413859, + 3.33657269, + -1.26600728, + -4.61844741, + 4.08557245, + -3.35700202, + -2.14800377, + 5.85737452, + -0.54063437, + -2.49192206, + -0.39438905, + 4.01321975, + 1.23854426, + -3.7843641, + 3.80871069, + 1.27708417, + -2.04692854, + 3.04774512, + -1.58360547 + ], + "name": "C2H6O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O-:2])([O:3][C:5]([H:8])([H:9])[H:10])[O:4][C:6]([H:11])([H:12])[H:13]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 2.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O-:2])([O:3][C:5]([H:8])([H:9])[H:10])[O:4][C:6]([H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)([O-])OC", + "canonical_isomeric_smiles": "COP(=O)([O-])OC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O-])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O-])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O-:2])([O:3][C:5]([H:8])([H:9])[H:10])[O:4][C:6]([H:11])([H:12])[H:13]", + "molecular_formula": "C2H6O4P", + "standard_inchi": "InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)/p-1", + "inchi_key": "KKUKTXOBAWVSHC-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)/p-1/fC2H6O4P/q-1", + "fixed_hydrogen_inchi_key": "KKUKTXOBAWVSHC-VMBIRWCCNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "KKUKTXOBAWVSHC-VMBIRWCCNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O-:2])([O:3][C:5]([H:8])([H:9])[H:10])[O:4][C:6]([H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)(O)OC": { + "index": "COP(=O)(O)OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.63343557, + -1.18860621, + -0.00581661, + -0.44376034, + 1.32118438, + -3.12141409, + 2.23537023, + -1.55362694, + -0.23841725, + 0.00195241, + 2.36571539, + 1.61970602, + 2.08881128, + -3.83351459, + -1.67374088, + -0.71109016, + 1.51126212, + 4.11378293, + -0.26714751, + 0.19338847, + -0.42761318, + -2.18352953, + 1.89342511, + -3.14230905, + 2.1435098, + -3.43101994, + -3.71792616, + 0.37898827, + -4.80510493, + -1.19130487, + 3.65742349, + -5.13444311, + -1.25905975, + -0.54559127, + 3.04791632, + 5.47089767, + 0.32262997, + -0.09590325, + 4.79121235, + -2.70599981, + 0.87052435, + 4.13369976 + ], + "name": "C2H7O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O:2][H:8])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:6]([H:12])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 2.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O:2][H:8])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:6]([H:12])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)(O)OC", + "canonical_isomeric_smiles": "COP(=O)(O)OC", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O:2][H:8])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:6]([H:12])([H:13])[H:14]", + "molecular_formula": "C2H7O4P", + "standard_inchi": "InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)", + "inchi_key": "KKUKTXOBAWVSHC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)/f/h3H", + "fixed_hydrogen_inchi_key": "KKUKTXOBAWVSHC-TULZNQERNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KKUKTXOBAWVSHC-TULZNQERNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:7]([O:2][H:8])([O:3][C:5]([H:9])([H:10])[H:11])[O:4][C:6]([H:12])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)(OC)OC": { + "index": "COP(=O)(OC)OC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "P", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.27694097, + 0.38100545, + 1.54345159, + -2.40240919, + 0.06917274, + 1.86461214, + 0.00138479, + -2.83956254, + -1.29866678, + -0.22145129, + 1.95337113, + -2.13413642, + -3.03044348, + 2.68137883, + 2.29620225, + 1.27775244, + -4.75437933, + 0.03268154, + 2.18258406, + 2.77842167, + -3.13604849, + -0.00775494, + -0.13115621, + 0.04313734, + -4.18938902, + 2.85410796, + 3.9492936, + -1.29615544, + 3.78571213, + 2.58380615, + -4.05557826, + 3.37028208, + 0.64431454, + 3.33979657, + -4.4621427, + -0.13213032, + 0.81909348, + -6.5824789, + -0.85266759, + 0.7188084, + -4.75836036, + 2.00606179, + 3.3609702, + 3.58503159, + -1.66031022, + 3.12137759, + 1.09736043, + -4.00096896, + 1.88904501, + 4.20820697, + -4.66403318 + ], + "name": "C3H9O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][C:5]([H:9])([H:10])[H:11])([O:3][C:6]([H:12])([H:13])[H:14])[O:4][C:7]([H:15])([H:16])[H:17]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 7, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][C:5]([H:9])([H:10])[H:11])([O:3][C:6]([H:12])([H:13])[H:14])[O:4][C:7]([H:15])([H:16])[H:17]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)(OC)OC", + "canonical_isomeric_smiles": "COP(=O)(OC)OC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[O][P](=[O])([O][C]([H])([H])[H])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][C:5]([H:9])([H:10])[H:11])([O:3][C:6]([H:12])([H:13])[H:14])[O:4][C:7]([H:15])([H:16])[H:17]", + "molecular_formula": "C3H9O4P", + "standard_inchi": "InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3", + "inchi_key": "WVLBCYQITXONBZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3", + "fixed_hydrogen_inchi_key": "WVLBCYQITXONBZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WVLBCYQITXONBZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:8]([O:2][C:5]([H:9])([H:10])[H:11])([O:3][C:6]([H:12])([H:13])[H:14])[O:4][C:7]([H:15])([H:16])[H:17]" + }, + "keywords": {}, + "constraints": {} + }, + "COP(=O)([O-])OP(=O)(O)O": { + "index": "COP(=O)([O-])OP(=O)(O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "O", + "O", + "O", + "C", + "P", + "P", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.17395773, + -1.58934847, + -2.97832817, + -3.73705296, + 3.60051437, + 1.90308526, + -0.86376335, + -3.76899035, + 0.97390198, + 3.61562838, + -2.13615892, + 0.06067878, + -4.54511387, + -0.85459097, + 1.89307819, + -3.64433694, + 1.52382041, + -2.17684118, + -0.05636725, + 0.79665968, + 1.0139341, + 4.42210495, + -2.33147188, + 2.6231156, + 0.63529444, + -1.67661942, + -0.24523721, + -2.94726889, + 1.27033117, + 0.65247392, + -3.63358173, + -2.40314922, + 1.51066729, + -2.54901117, + 0.21919565, + -2.94957907, + 5.12656712, + -0.48775606, + 3.27240483, + 2.93366601, + -2.95725141, + 3.88544811, + 5.9542698, + -3.72184659, + 2.71663697 + ], + "name": "CH5O7P2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][C:8]([H:13])([H:14])[H:15])[O:7][P:10](=[O:2])([O:5][H:11])[O:6][H:12]" + }, + "molecular_charge": -1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 8, + 2.0 + ], + [ + 1, + 9, + 2.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 6, + 9, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][C:8]([H:13])([H:14])[H:15])[O:7][P:10](=[O:2])([O:5][H:11])[O:6][H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "COP(=O)([O-])OP(=O)(O)O", + "canonical_isomeric_smiles": "COP(=O)([O-])OP(=O)(O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][P](=[O])([O-])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][P](=[O])([O-])[O][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][C:8]([H:13])([H:14])[H:15])[O:7][P:10](=[O:2])([O:5][H:11])[O:6][H:12]", + "molecular_formula": "CH5O7P2", + "standard_inchi": "InChI=1S/CH6O7P2/c1-7-10(5,6)8-9(2,3)4/h1H3,(H,5,6)(H2,2,3,4)/p-1", + "inchi_key": "PRFDQHCVOVMMJC-UHFFFAOYSA-M", + "fixed_hydrogen_inchi": "InChI=1/CH6O7P2/c1-7-10(5,6)8-9(2,3)4/h1H3,(H,5,6)(H2,2,3,4)/p-1/fCH5O7P2/h2-3H/q-1", + "fixed_hydrogen_inchi_key": "PRFDQHCVOVMMJC-SOEMEOLCNA-M", + "unique_fixed_hydrogen_inchi_keys": [ + "PRFDQHCVOVMMJC-SOEMEOLCNA-M" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:9]([O-:3])([O:4][C:8]([H:13])([H:14])[H:15])[O:7][P:10](=[O:2])([O:5][H:11])[O:6][H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CS": { + "index": "CS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.94689138, + -0.31068792, + -1.24157598, + -0.44704437, + -1.47014801, + 0.92702128, + 3.70191895, + -2.09938086, + -0.94088373, + 0.33647756, + -1.74245835, + 2.8070329, + -1.984056, + -0.13239886, + 1.050709, + -1.17129106, + -3.27673908, + 0.18608322 + ], + "name": "CH4S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "CS", + "canonical_isomeric_smiles": "CS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[H:3]", + "molecular_formula": "CH4S", + "standard_inchi": "InChI=1S/CH4S/c1-2/h2H,1H3", + "inchi_key": "LSDPWZHWYPCBBB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH4S/c1-2/h2H,1H3", + "fixed_hydrogen_inchi_key": "LSDPWZHWYPCBBB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LSDPWZHWYPCBBB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "CSC": { + "index": "CSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.28762983, + -0.28365965, + -0.33145037, + -1.51650343, + -0.05901759, + -3.27464022, + 0.9393744, + 3.08163562, + 0.12043975, + -2.03431236, + -1.97612121, + -3.91459527, + -3.2480062, + 0.95611071, + -2.96060392, + -0.4025748, + 0.87777809, + -4.70261522, + -0.71178321, + 4.0918864, + 0.80243472, + 1.76902422, + 3.9450783, + -1.57059089, + 2.2949806, + 3.20301154, + 1.66696535 + ], + "name": "C2H6S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CSC", + "canonical_isomeric_smiles": "CSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]", + "molecular_formula": "C2H6S", + "standard_inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3", + "inchi_key": "QMMFVYPAHWMCMS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S/c1-3-2/h1-2H3", + "fixed_hydrogen_inchi_key": "QMMFVYPAHWMCMS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QMMFVYPAHWMCMS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:4])([H:5])[H:6])[C:3]([H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSC": { + "index": "CCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.26195518, + 0.2341997, + 0.49513132, + 0.57207374, + -0.28095271, + 3.84908861, + -0.53456968, + -1.9182682, + -3.78175048, + -0.94394141, + -1.93125699, + -0.923481, + -1.27495072, + 0.4508137, + 4.28292143, + 1.9545671, + 0.74998381, + 5.04761798, + 0.60946037, + -2.34068487, + 4.28193609, + -0.93205787, + -0.00737941, + -4.41113551, + -1.84522357, + -3.23286718, + -4.78630997, + 1.37426251, + -2.53313957, + -4.20460846, + -2.90386669, + -1.37110351, + -0.48713949, + -0.58489965, + -3.81349234, + -0.10710168 + ], + "name": "C3H8S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSC", + "canonical_isomeric_smiles": "CCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H8S", + "standard_inchi": "InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3", + "inchi_key": "WXEHBUMAEPOYKP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S/c1-3-4-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "WXEHBUMAEPOYKP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WXEHBUMAEPOYKP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:2]([H:5])([H:6])[H:7])[C:4]([C:3]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCC(N)=O": { + "index": "CSCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.1333531, + 2.96714337, + 1.78393988, + -0.62213619, + -2.94973676, + -1.03011253, + 1.77238135, + 1.1092233, + 1.74539794, + 0.12573966, + 0.80187131, + 3.6980616, + -2.71355186, + -0.62779004, + -2.55733771, + 2.01998005, + -0.7708581, + -0.38640006, + 0.3193377, + 2.01037666, + 5.20436377, + -0.69256253, + -0.91627559, + 3.94830376, + -1.85452926, + 0.5181911, + -4.06854497, + -4.28936784, + -1.65471591, + -3.34536059, + -3.4636568, + 0.71684081, + -1.1284214, + 2.46828305, + 0.28974007, + -2.12530054, + 3.67255552, + -1.89357671, + -0.01374227 + ], + "name": "C3H7NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCC(N)=O", + "canonical_isomeric_smiles": "CSCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H7NOS", + "standard_inchi": "InChI=1S/C3H7NOS/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)", + "inchi_key": "OBENGAMZEGRSIC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NOS/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2", + "fixed_hydrogen_inchi_key": "OBENGAMZEGRSIC-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OBENGAMZEGRSIC-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CSC": { + "index": "CNC(=O)CSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.83410147, + -1.78658177, + -1.59154826, + -2.88823973, + 2.01984894, + 1.04170935, + 1.43379144, + -0.92710187, + 0.02549804, + 2.426066, + 0.03243754, + 2.22831942, + -1.75552824, + 4.41106838, + -1.09057375, + -1.44233019, + -0.79022509, + -0.33000623, + 5.11065475, + 0.26843984, + 2.67692248, + 1.22590048, + 0.98428053, + 3.41886466, + -2.52230327, + 6.19986142, + -0.47560675, + 0.27661936, + 4.38844422, + -1.18637353, + -2.54768409, + 4.08499981, + -2.98157863, + -1.93528599, + -0.86204103, + -2.33166089, + -2.27027537, + -2.52246186, + 0.56107834, + 5.98633244, + 1.2471133, + 1.13957714, + 5.43063779, + 1.37271151, + 4.42088081, + 5.9723065, + -1.62339565, + 2.910831 + ], + "name": "C4H9NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CSC", + "canonical_isomeric_smiles": "CNC(=O)CSC", + "canonical_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[S][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([C](=[O])[C]([H])([H])[S][C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C4H9NOS", + "standard_inchi": "InChI=1S/C4H9NOS/c1-5-4(6)3-7-2/h3H2,1-2H3,(H,5,6)", + "inchi_key": "OJEGAMHXVWSGDH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NOS/c1-5-4(6)3-7-2/h3H2,1-2H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "OJEGAMHXVWSGDH-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OJEGAMHXVWSGDH-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([H:14])([H:15])[H:16])[H:8])[C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCC(=O)O": { + "index": "CSCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.17474427, + 3.40542668, + -2.27326361, + 1.84263541, + 1.19245973, + -0.13918494, + -1.84337904, + -1.47135367, + 3.1547137, + -0.54536532, + 2.05389961, + -0.53978306, + -2.48185461, + -3.90371594, + 0.75350595, + -2.57953407, + 1.38625672, + 1.38456098, + 1.73143327, + 0.15184491, + 1.33008616, + -4.48045514, + -3.7909227, + 0.27033036, + -1.96928013, + -5.75511638, + 1.40744814, + -1.31542213, + -3.625733, + -0.95892719, + -4.39027929, + 1.29993912, + 0.39953854, + -2.72187006, + 2.97113746, + 2.63813724 + ], + "name": "C3H6O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCC(=O)O", + "canonical_isomeric_smiles": "CSCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H6O2S", + "standard_inchi": "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)", + "inchi_key": "HGTBAIVLETUVCG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "HGTBAIVLETUVCG-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HGTBAIVLETUVCG-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCC(N)=O": { + "index": "CSCCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.76776423, + -2.26932674, + 2.61490778, + 2.87561071, + 2.67170921, + -1.8989337, + -3.22440255, + -1.54596654, + 0.485721, + -5.57146895, + -1.90916492, + -0.41956626, + 5.61199194, + 2.91465478, + 0.21579723, + 0.84150188, + 0.97927091, + 0.27989221, + -1.35411422, + -0.17912128, + -1.16474114, + -6.18620088, + -1.22559872, + -2.13584218, + -6.75653106, + -2.77602769, + 0.75707664, + 6.27323822, + 1.07300066, + 0.83707859, + 5.13659807, + 4.10601236, + 1.80373326, + 7.15888064, + 3.94694942, + -0.79911509, + 1.92176354, + -0.5165162, + 1.26949484, + 0.23252211, + 2.28107878, + 1.7834043, + -0.59433397, + -1.51528527, + -2.56722043, + -2.33754501, + 1.3281122, + -2.12379504 + ], + "name": "C4H9NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([S:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([S:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCC(N)=O", + "canonical_isomeric_smiles": "CSCCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([S:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]", + "molecular_formula": "C4H9NOS", + "standard_inchi": "InChI=1S/C4H9NOS/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)", + "inchi_key": "UJCYEHJOKQZZHG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NOS/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2", + "fixed_hydrogen_inchi_key": "UJCYEHJOKQZZHG-GLFQYTTQNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UJCYEHJOKQZZHG-GLFQYTTQNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:7]([C:6]([S:2][C:5]([H:10])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCC(=O)O": { + "index": "CSCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.23199993, + 0.48302612, + -3.18370993, + 1.35500089, + -3.28521385, + -1.37220566, + -2.25799529, + 1.08388404, + 2.95997271, + 0.71440623, + -0.96945273, + -2.21630494, + -0.92541322, + 3.92311689, + 4.3835986, + -2.43126778, + 1.99108339, + -0.3803106, + -2.04085541, + -0.35926929, + -2.09659581, + 3.20783283, + -3.26341149, + -1.43710476, + -1.8848698, + 5.68033389, + 3.77771427, + 1.10321201, + 4.1701773, + 3.77076302, + -1.01873072, + 3.6877013, + 6.4330333, + -4.32911634, + 2.77656272, + -0.73378477, + -0.9766672, + 3.33000554, + -0.8368438, + -2.67174616, + 0.04311432, + -4.06413458, + -3.10712593, + -2.01803797, + -1.44418339 + ], + "name": "C4H8O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([S:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([S:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCC(=O)O", + "canonical_isomeric_smiles": "CSCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([S:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]", + "molecular_formula": "C4H8O2S", + "standard_inchi": "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)", + "inchi_key": "CAOMCZAIALVUPA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "CAOMCZAIALVUPA-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CAOMCZAIALVUPA-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:8])[C:7]([C:6]([S:3][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCN": { + "index": "CSCCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.44867785, + 2.305775, + 3.06644006, + -2.28573022, + -3.688492, + -4.57128878, + 2.45260338, + 3.12110186, + 4.71034479, + 0.76798069, + 0.09919588, + 0.69555263, + -0.27390657, + -2.70068404, + -2.91360051, + -1.33232559, + -0.87201217, + -0.98860993, + -1.65403254, + -5.18458391, + -5.53099732, + -2.87051864, + -2.32737034, + -5.8044917, + 3.34126851, + 1.39960222, + 5.48232261, + 2.14895081, + 4.47645068, + 6.20766713, + 3.83627329, + 3.91369508, + 3.35444562, + 1.74573833, + -1.47771065, + 1.62741317, + 2.25249908, + 1.02596176, + -0.38203892, + 1.14404689, + -1.85301712, + -4.11956568, + 0.69401588, + -4.24388975, + -1.89019424, + -2.39242285, + 0.68723584, + -1.9049361, + -2.7106767, + -1.91556222, + 0.14976011 + ], + "name": "C4H11NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCN", + "canonical_isomeric_smiles": "CSCCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]", + "molecular_formula": "C4H11NS", + "standard_inchi": "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3", + "inchi_key": "KKYSBGWCYXYOHA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3", + "fixed_hydrogen_inchi_key": "KKYSBGWCYXYOHA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KKYSBGWCYXYOHA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:9])([H:10])[H:11])[C:4]([C:6]([C:5]([N:2]([H:7])[H:8])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCNC=O": { + "index": "CSCCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.06361354, + 0.83456731, + -6.26106627, + -0.34959002, + 0.34707515, + 4.05105163, + 0.42873653, + -1.11595829, + -5.23663592, + -0.97649172, + -1.18898129, + -3.00957127, + 2.04033661, + -1.21823861, + 5.90742835, + 1.59974492, + 1.34815597, + 1.3480796, + -2.1048167, + 1.06309834, + -1.86647064, + -0.12241423, + 2.72294844, + -0.53556201, + 1.05903791, + -2.88592618, + -6.05719114, + -1.48493076, + -2.84594452, + -2.26464557, + 3.39368568, + -2.23966348, + 4.73441249, + 1.14960291, + -2.52023864, + 7.1978934, + 3.16678293, + 0.20671473, + 6.95318845, + 2.96883427, + 2.69021155, + 2.03365208, + 2.54610763, + -0.26874301, + 0.35792768, + -3.0049142, + 2.13097651, + -3.41857676, + -3.5862127, + 0.5246182, + -0.53679138, + -1.12624639, + 4.22588413, + 0.45925552, + 1.01132431, + 3.60253372, + -1.99862057 + ], + "name": "C5H11NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:8]([C:6]([S:2][C:5]([H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])[H:10])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 6, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ], + [ + 7, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:8]([C:6]([S:2][C:5]([H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])[H:10])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCNC=O", + "canonical_isomeric_smiles": "CSCCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:8]([C:6]([S:2][C:5]([H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])[H:10])[H:9]", + "molecular_formula": "C5H11NOS", + "standard_inchi": "InChI=1S/C5H11NOS/c1-8-4-2-3-6-5-7/h5H,2-4H2,1H3,(H,6,7)", + "inchi_key": "SDAYLWNCGSHFTH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H11NOS/c1-8-4-2-3-6-5-7/h5H,2-4H2,1H3,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "SDAYLWNCGSHFTH-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SDAYLWNCGSHFTH-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:7]([C:8]([C:6]([S:2][C:5]([H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:16])[H:17])[H:10])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCO": { + "index": "CSCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 5.18905062, + -0.41917879, + -0.46442187, + -2.01204098, + -0.69807462, + 1.64490876, + -4.80397947, + -1.68283087, + -0.11672333, + 3.86606202, + 0.89626201, + 1.510515, + -0.36940649, + 1.25925067, + -0.70127862, + 1.7769402, + 2.717632, + 0.46983915, + 4.09500057, + -1.49054613, + -1.45994382, + -4.32857209, + -2.88718771, + -1.69438005, + -6.06684093, + -2.64815175, + 1.15288243, + -5.78123633, + 0.04745467, + -0.76526012, + 5.24025831, + 2.00001816, + 2.56689379, + 3.01411435, + -0.46105874, + 2.79844933, + -1.69989202, + 2.62601508, + -1.58107081, + 0.34271418, + 0.07137793, + -2.21982167, + 2.65017065, + 3.94165505, + -0.983421, + 1.12847839, + 3.92870501, + 2.02275811 + ], + "name": "C4H10OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCO", + "canonical_isomeric_smiles": "CSCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]", + "molecular_formula": "C4H10OS", + "standard_inchi": "InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "inchi_key": "CZUGFKJYCPYHHV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "CZUGFKJYCPYHHV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CZUGFKJYCPYHHV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCOC=O": { + "index": "CSCCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.60002323, + -4.1514409, + -5.11720388, + 1.0725821, + -3.57856716, + -1.16435006, + 0.31921957, + 2.06761468, + 3.59120948, + 1.05401714, + -4.43443323, + -3.52901929, + 3.12473641, + 3.68906983, + 4.84415239, + -1.19926049, + -2.36939365, + -0.32501852, + 0.92007837, + 2.00790655, + 0.13433432, + -1.18767696, + 0.45574095, + -1.07730923, + 2.7977618, + -5.30186459, + -4.13131457, + 3.14926796, + 5.67094587, + 4.29653918, + 3.20903286, + 3.4304081, + 6.90466061, + 4.74154824, + 2.75842847, + 4.01640466, + -1.37958267, + -2.57418272, + 1.72141494, + -2.9231478, + -3.26830059, + -1.07121469, + 0.88501379, + 3.9518081, + -0.57942546, + 2.80530776, + 1.36816573, + -0.31515091, + -1.01572232, + 0.73169097, + -3.12843359, + -2.99891676, + 1.15258237, + -0.50054903 + ], + "name": "C5H10O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([S:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 7, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([S:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCOC=O", + "canonical_isomeric_smiles": "CSCCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([S:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]", + "molecular_formula": "C5H10O2S", + "standard_inchi": "InChI=1S/C5H10O2S/c1-8-4-2-3-7-5-6/h5H,2-4H2,1H3", + "inchi_key": "FXYPJVHDRFLUPZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O2S/c1-8-4-2-3-7-5-6/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "FXYPJVHDRFLUPZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "FXYPJVHDRFLUPZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:8]([C:7]([S:3][C:5]([H:10])([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCS": { + "index": "CSCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.83143417, + 2.68377934, + 4.16610932, + -0.46560962, + -2.29023117, + -3.66137208, + 1.12095754, + -5.30127302, + -2.95404871, + 0.02894056, + 3.66062575, + 1.40508582, + 0.30027172, + -0.6232135, + -0.73631633, + -0.52266655, + 2.15351912, + -1.0363527, + -4.11663894, + 2.46256607, + 3.10991526, + 3.11583948, + -5.10552303, + -2.67721579, + 0.3416842, + -6.13389386, + -1.26043211, + 0.78487588, + -6.60749365, + -4.48846719, + 2.02329539, + 3.52148503, + 1.94059252, + -0.34862467, + 5.65858424, + 1.04216857, + 2.33179244, + -0.66779788, + -0.35154817, + -0.72864196, + -1.43186412, + 0.8512852, + 0.43022989, + 3.00027764, + -2.64944234, + -2.56039286, + 2.18312674, + -1.31311905 + ], + "name": "C4H10S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCS", + "canonical_isomeric_smiles": "CSCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]", + "molecular_formula": "C4H10S2", + "standard_inchi": "InChI=1S/C4H10S2/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "inchi_key": "GLSINCGJNDJREL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S2/c1-6-4-2-3-5/h5H,2-4H2,1H3", + "fixed_hydrogen_inchi_key": "GLSINCGJNDJREL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GLSINCGJNDJREL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:6]([C:5]([S:2][C:3]([H:8])([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCCSC": { + "index": "CSCCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.36712427, + 4.36973936, + 1.2364116, + -0.34591272, + -3.8105291, + -0.34474192, + -0.54668379, + 6.93257913, + -1.04379887, + 2.69410022, + -4.93105141, + 0.91834833, + -2.52085454, + 2.00560493, + -0.0652097, + 0.71695745, + -0.94862782, + -1.90833795, + -1.53184046, + 0.77721474, + -2.41639143, + 0.10344155, + 8.64675548, + -0.16752825, + 0.76089664, + 6.55688564, + -2.6168253, + -2.44222122, + 7.14114265, + -1.79966179, + 2.48242478, + -6.65536234, + 2.02598019, + 4.0778082, + -5.16094602, + -0.61148354, + 3.45194644, + -3.4426724, + 2.13084698, + -3.01676108, + 0.57016506, + 1.345746, + -4.30544512, + 3.00447627, + -0.54413286, + 1.54601722, + -1.35704738, + -3.71759636, + 2.10074849, + -0.03336407, + -0.72323862, + -3.03527941, + -0.28091563, + -3.3631121, + -0.95341791, + 2.1793354, + -3.77262152 + ], + "name": "C5H12S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 15, + 1.0 + ], + [ + 5, + 16, + 1.0 + ], + [ + 6, + 17, + 1.0 + ], + [ + 6, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCCSC", + "canonical_isomeric_smiles": "CSCCCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]", + "molecular_formula": "C5H12S2", + "standard_inchi": "InChI=1S/C5H12S2/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "inchi_key": "JIZDZCFZPMIBPK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H12S2/c1-6-4-3-5-7-2/h3-5H2,1-2H3", + "fixed_hydrogen_inchi_key": "JIZDZCFZPMIBPK-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JIZDZCFZPMIBPK-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:5]([C:7]([C:6]([S:2][C:4]([H:11])([H:12])[H:13])([H:16])[H:17])([H:18])[H:19])([H:14])[H:15]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCN": { + "index": "CSCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.50055629, + -0.73773189, + -1.41836272, + 1.24309804, + -2.82447826, + 3.97911884, + 1.51179759, + 2.28100557, + -2.76483974, + -0.76087502, + 0.36878228, + 1.51547405, + -1.1724885, + -1.74073817, + 3.31454709, + 1.03679986, + -4.38285339, + 5.09316095, + 2.19617004, + -3.33954134, + 2.37934913, + -0.12997558, + 3.51204767, + -2.86515579, + 2.23365433, + 2.02086875, + -4.68669338, + 3.01442613, + 3.06283457, + -1.59201131, + -2.4872312, + 1.43428332, + 1.27457891, + 0.61669996, + 1.67109775, + 2.23403819, + -2.51534413, + -3.12380401, + 2.50309515, + -2.1442122, + -1.05968354, + 5.03298425 + ], + "name": "C3H9NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCN", + "canonical_isomeric_smiles": "CSCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]", + "molecular_formula": "C3H9NS", + "standard_inchi": "InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3", + "inchi_key": "CYWGSFFHHMQKET-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NS/c1-5-3-2-4/h2-4H2,1H3", + "fixed_hydrogen_inchi_key": "CYWGSFFHHMQKET-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CYWGSFFHHMQKET-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:8])([H:9])[H:10])[C:4]([C:5]([N:2]([H:6])[H:7])([H:13])[H:14])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCO": { + "index": "CSCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.81273812, + 0.92376817, + -0.46385525, + 0.98763912, + -2.47103813, + -0.90247419, + 3.80762353, + -3.2376067, + 0.96019041, + -1.44386373, + 2.09592292, + -1.25241949, + 0.75460049, + 0.81180269, + -0.03174916, + -3.71907573, + -0.84903822, + -0.81644337, + 5.36879452, + -2.09071169, + 0.36595894, + 3.43108031, + -2.74563928, + 2.91651621, + 4.33885039, + -5.22895141, + 0.76260314, + -1.28800585, + 2.05309809, + -3.29429618, + -1.49141445, + 4.06967089, + -0.64811247, + 2.42199645, + 1.84376234, + -0.69051103, + 0.77012039, + 1.0803806, + 2.03771849 + ], + "name": "C3H8OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCO", + "canonical_isomeric_smiles": "CSCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]", + "molecular_formula": "C3H8OS", + "standard_inchi": "InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3", + "inchi_key": "WBBPRCNXBQTYLF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "WBBPRCNXBQTYLF-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WBBPRCNXBQTYLF-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCOC=O": { + "index": "CSCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.59257418, + 3.89064921, + 1.66036384, + 1.50029122, + 2.14893414, + -1.71409086, + -1.20902089, + -3.15067817, + 3.11133988, + 2.40728117, + 4.02635541, + -0.3442408, + -3.14823193, + -4.56900901, + 0.69861398, + 1.30879111, + -0.32135828, + -0.50057493, + -0.64103907, + -0.11714816, + 1.68303159, + 2.04829955, + 5.89310866, + -1.16207492, + -3.3788634, + -6.61146522, + 0.90339218, + -4.99160432, + -3.67975502, + 0.6557878, + -2.25725302, + -4.2293254, + -1.15131814, + 3.13168698, + -0.85919972, + 0.26437505, + 0.73366447, + -1.64862509, + -2.00955104, + -2.46107657, + 0.4643468, + 0.97478381, + 0.01568825, + 1.22837138, + 3.14359018 + ], + "name": "C4H8O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([S:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([S:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCOC=O", + "canonical_isomeric_smiles": "CSCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([S:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]", + "molecular_formula": "C4H8O2S", + "standard_inchi": "InChI=1S/C4H8O2S/c1-7-3-2-6-4-5/h4H,2-3H2,1H3", + "inchi_key": "AUVVUBZBZQABSG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2S/c1-7-3-2-6-4-5/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "AUVVUBZBZQABSG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AUVVUBZBZQABSG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([C:7]([S:3][C:5]([H:9])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCS": { + "index": "CSCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 5.41744176, + -1.11544365, + 1.21502408, + -2.48786219, + 0.914439, + -0.65256071, + -3.65878279, + 0.94708651, + -3.8698777, + 2.0596666, + -0.31782769, + 1.52898637, + 0.87618771, + 0.07220476, + -1.08763011, + 6.3018686, + 1.14096595, + 0.55602912, + -3.04988814, + -0.76952702, + -4.90307342, + -5.75099569, + 1.09393178, + -3.85080744, + -2.88922823, + 2.55645103, + -4.8192309, + 1.10850344, + -1.86969418, + 2.55510097, + 1.8288869, + 1.42548653, + 2.63196747, + 1.87013876, + 1.45299044, + -2.18827355, + 0.95291826, + -1.67738061, + -2.22602028 + ], + "name": "C3H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCS", + "canonical_isomeric_smiles": "CSCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]", + "molecular_formula": "C3H8S2", + "standard_inchi": "InChI=1S/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3", + "inchi_key": "SJJZGKUOHPJHDH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3", + "fixed_hydrogen_inchi_key": "SJJZGKUOHPJHDH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SJJZGKUOHPJHDH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([C:5]([S:2][C:3]([H:7])([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCCSC": { + "index": "CSCCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.19014426, + 0.21763336, + 4.29521908, + 0.47682993, + -2.2648713, + -3.53045225, + 1.49626232, + 0.87981686, + 6.3255128, + 1.7476777, + 0.79362807, + -4.63398493, + 0.47106759, + -0.34259535, + 1.36030573, + -1.29570467, + -1.14769023, + -0.75210559, + 0.93323566, + 1.24584107, + 8.27637799, + 2.58588992, + 2.41372217, + 5.56523565, + 2.65054077, + -0.7824155, + 6.36074773, + 0.32668111, + 2.34014399, + -4.39649412, + 2.26754686, + 0.6350476, + -6.6120739, + 3.38446617, + 1.2715981, + -3.5800071, + 1.86612575, + -1.84409045, + 1.70138356, + 1.50346587, + 1.3285748, + 0.76515599, + -2.58535963, + 0.40398706, + -1.23913796, + -2.40261014, + -2.69263955, + -0.08428927 + ], + "name": "C4H10S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCCSC", + "canonical_isomeric_smiles": "CSCCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]", + "molecular_formula": "C4H10S2", + "standard_inchi": "InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3", + "inchi_key": "UJTDKNZVLGVLFT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "UJTDKNZVLGVLFT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UJTDKNZVLGVLFT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:5]([C:6]([S:2][C:4]([H:10])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCN": { + "index": "CSCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.64455214, + 0.26215555, + 1.92211451, + 2.69406552, + -1.02911964, + -1.4630955, + -3.26267484, + -0.40944982, + -0.19149452, + 1.63151989, + -2.0642714, + 0.89797819, + 3.59673835, + 0.62912568, + -0.99364343, + 3.92488979, + -2.25085211, + -2.3040591, + -2.52734082, + -0.39305423, + -2.12295567, + -4.02536376, + -2.27632935, + 0.27734888, + -4.61606762, + 1.10204633, + 0.03601791, + 0.67573509, + -3.88935389, + 0.52540952, + 3.14103446, + -2.49899157, + 2.2275643 + ], + "name": "C2H7NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCN", + "canonical_isomeric_smiles": "CSCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]", + "molecular_formula": "C2H7NS", + "standard_inchi": "InChI=1S/C2H7NS/c1-4-2-3/h2-3H2,1H3", + "inchi_key": "GIUSULMFLHCHML-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7NS/c1-4-2-3/h2-3H2,1H3", + "fixed_hydrogen_inchi_key": "GIUSULMFLHCHML-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GIUSULMFLHCHML-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([N:2]([H:5])[H:6])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCNC=O": { + "index": "CSCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.50927769, + 3.7284205, + -1.03154594, + 0.83503418, + -3.6435843, + 1.47782306, + 0.75747165, + 3.22477155, + -1.05735827, + 1.52923923, + 0.7110286, + -1.09257789, + -0.034859, + -1.84259464, + 4.29469239, + -0.26061091, + -1.39643297, + -0.90721365, + 2.11514861, + 4.77984869, + -0.98635833, + 3.37094123, + 0.35478644, + -0.62205949, + -2.0391145, + -1.34877288, + 4.21858529, + 0.3535575, + -3.111865, + 5.90570547, + 1.08386703, + -0.10720743, + 4.38135173, + -2.15117268, + -0.65271648, + -0.39594803, + -0.49304136, + -2.38622018, + -2.72161685 + ], + "name": "C3H7NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCNC=O", + "canonical_isomeric_smiles": "CSCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]", + "molecular_formula": "C3H7NOS", + "standard_inchi": "InChI=1S/C3H7NOS/c1-6-3-4-2-5/h2H,3H2,1H3,(H,4,5)", + "inchi_key": "SKWDSUNWUFFBHB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NOS/c1-6-3-4-2-5/h2H,3H2,1H3,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "SKWDSUNWUFFBHB-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SKWDSUNWUFFBHB-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([S:2][C:5]([H:9])([H:10])[H:11])([H:12])[H:13])[H:8])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCO": { + "index": "CSCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.97769249, + -2.68320467, + 2.42336859, + -0.00893542, + 1.10479962, + -0.28539805, + -2.82286779, + -0.86516725, + -0.56075237, + 2.47179032, + -1.29676176, + 0.17497296, + 1.96082699, + -1.50260252, + 3.79714293, + -2.91243967, + -1.87982651, + -2.37997021, + -2.85756973, + -2.10786734, + 0.99747758, + -4.51071604, + 0.30442255, + -0.39013638, + 4.34123152, + -0.48607175, + 0.23414893, + 2.46198464, + -2.55402349, + -1.43567664 + ], + "name": "C2H6OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCO", + "canonical_isomeric_smiles": "CSCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C2H6OS", + "standard_inchi": "InChI=1S/C2H6OS/c1-4-2-3/h3H,2H2,1H3", + "inchi_key": "ZSSFPSNLAUYOFG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6OS/c1-4-2-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "ZSSFPSNLAUYOFG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZSSFPSNLAUYOFG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCOC=O": { + "index": "CSCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -4.36646975, + -2.1428725, + 3.15148036, + -0.98796903, + -1.90678559, + 0.50830866, + 0.86388725, + 2.46472756, + -1.29359307, + -2.38053182, + -2.97110502, + 2.350639, + 2.59025729, + 2.6565533, + 1.68899163, + -1.83269604, + 0.50810395, + -0.35936241, + -1.72308781, + -4.69173815, + 3.28658486, + 4.26184715, + 3.87884401, + 1.51177709, + 1.4296222, + 3.44248926, + 3.2071854, + 3.14928328, + 0.77991233, + 2.33969637, + -2.91290464, + 1.45029527, + 1.13406201, + -2.97804365, + 0.20274988, + -2.01416147 + ], + "name": "C3H6O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCOC=O", + "canonical_isomeric_smiles": "CSCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]", + "molecular_formula": "C3H6O2S", + "standard_inchi": "InChI=1S/C3H6O2S/c1-6-3-5-2-4/h2H,3H2,1H3", + "inchi_key": "QHGYNEXGSLGPHB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2S/c1-6-3-5-2-4/h2H,3H2,1H3", + "fixed_hydrogen_inchi_key": "QHGYNEXGSLGPHB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QHGYNEXGSLGPHB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:6]([S:3][C:5]([H:8])([H:9])[H:10])([H:11])[H:12])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCS": { + "index": "CSCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.76407902, + -0.39197661, + 3.49837068, + -0.65867535, + 1.19709832, + -2.0643293, + 1.15130417, + -1.64634161, + -2.33925506, + 0.1687175, + 2.03176295, + 1.2056258, + -3.1287706, + -0.85070941, + 2.67975078, + 0.14956277, + -3.13502801, + -1.25158936, + 3.09488325, + -1.47589833, + -1.7029652, + 1.10275606, + -2.22338098, + -4.25624912, + 2.20021549, + 2.32613967, + 1.42273921, + -0.77647517, + 3.76348603, + 1.70381267 + ], + "name": "C2H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCS", + "canonical_isomeric_smiles": "CSCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]", + "molecular_formula": "C2H6S2", + "standard_inchi": "InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3", + "inchi_key": "IXBUFAUQDFHNGI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S2/c1-4-2-3/h3H,2H2,1H3", + "fixed_hydrogen_inchi_key": "IXBUFAUQDFHNGI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IXBUFAUQDFHNGI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:4]([S:2][C:3]([H:6])([H:7])[H:8])([H:9])[H:10])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "CSCSC": { + "index": "CSCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.3543551, + -0.17745916, + -1.27364651, + -2.53369059, + -0.41277608, + 1.82445026, + 3.21438647, + 2.58530376, + 0.55519646, + -1.55714818, + -3.66883266, + 2.25451302, + -1.11656788, + 0.13384352, + -1.31910557, + 2.38031105, + 4.16521814, + -0.44449209, + 5.25012841, + 2.95038126, + 0.5323156, + 2.51665838, + 2.49776046, + 2.45113257, + 0.43170743, + -3.94255795, + 1.87811578, + -1.85122867, + -4.12686813, + 4.26953932, + -2.57913264, + -4.94455788, + 1.04365909, + -1.60242488, + 2.0269973, + -1.88778123, + -1.97636563, + -1.19182896, + -2.69545726 + ], + "name": "C3H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "CSCSC", + "canonical_isomeric_smiles": "CSCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H8S2", + "standard_inchi": "InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3", + "inchi_key": "LOCDPORVFVOGCR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S2/c1-4-3-5-2/h3H2,1-2H3", + "fixed_hydrogen_inchi_key": "LOCDPORVFVOGCR-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LOCDPORVFVOGCR-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:6])([H:7])[H:8])[C:5]([S:2][C:4]([H:9])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "CCSCSC": { + "index": "CCSCSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.0685365, + -2.52688599, + -2.52947798, + 0.74220733, + 1.24064943, + 0.83495179, + -0.20303255, + -5.02565612, + -1.07877981, + -2.29899789, + -0.29484493, + 0.13915978, + 3.95522729, + 4.07629706, + -2.19652688, + 1.71216467, + 2.30117741, + -2.28191364, + 1.59263531, + -4.18950211, + -0.64855231, + -1.09799987, + -5.69973709, + 0.66150156, + -0.00674556, + -6.58556018, + -2.42529444, + -3.77576183, + 1.08236807, + -0.29558078, + -3.01679284, + -1.28853682, + 1.79165041, + 3.60904839, + 5.64094717, + -0.91891917, + 4.26322582, + 4.76833184, + -4.13689863, + 5.59785156, + 3.0201654, + -1.53109672, + 2.2132223, + 0.64832558, + -3.47773163, + 0.14621227, + 3.32860524, + -3.09704452 + ], + "name": "C4H10S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([S:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([S:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "CCSCSC", + "canonical_isomeric_smiles": "CCSCSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][C]([H])([H])[S][C]([H])([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([S:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]", + "molecular_formula": "C4H10S2", + "standard_inchi": "InChI=1S/C4H10S2/c1-3-6-4-5-2/h3-4H2,1-2H3", + "inchi_key": "MZEQTJYSLGYJBH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10S2/c1-3-6-4-5-2/h3-4H2,1-2H3", + "fixed_hydrogen_inchi_key": "MZEQTJYSLGYJBH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MZEQTJYSLGYJBH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([H:7])([H:8])[H:9])[C:4]([S:2][C:6]([C:5]([H:12])([H:13])[H:14])([H:15])[H:16])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CSS": { + "index": "CSS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.1175964, + -0.52792684, + 2.26597423, + 2.36752546, + -0.43604131, + -0.90572646, + 1.26174038, + -3.30869134, + -2.4398518, + 1.60141386, + -1.94717162, + 3.78142969, + 1.27316814, + -4.93503739, + -1.17029828, + 2.4486228, + -3.62349311, + -4.11091926, + -0.68233553, + -3.04276456, + -3.03373607 + ], + "name": "CH4S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 3, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:3]([H:5])([H:6])[H:7])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "CSS", + "canonical_isomeric_smiles": "CSS", + "canonical_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:3]([H:5])([H:6])[H:7])[H:4]", + "molecular_formula": "CH4S2", + "standard_inchi": "InChI=1S/CH4S2/c1-3-2/h2H,1H3", + "inchi_key": "KFLNNVFDKSNGBW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH4S2/c1-3-2/h2H,1H3", + "fixed_hydrogen_inchi_key": "KFLNNVFDKSNGBW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KFLNNVFDKSNGBW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:3]([H:5])([H:6])[H:7])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "CSSC": { + "index": "CSSC", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.0792694, + -3.28514897, + 1.1191691, + 0.79485913, + 0.48817856, + 0.43515548, + -3.17106964, + -3.4365817, + -0.34629585, + 1.8826565, + 0.22359563, + -2.85309896, + -4.05141072, + -5.26233235, + -0.05381961, + -4.30380333, + -1.86652448, + 0.46017533, + -3.01088596, + -3.08562701, + -2.38072825, + 2.05838525, + 2.13097944, + -3.64842361, + 3.73493832, + -0.67445909, + -3.11021059, + 0.50464156, + -0.79242032, + -3.99193326 + ], + "name": "C2H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "CSSC", + "canonical_isomeric_smiles": "CSSC", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([H])[S][S][C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]", + "molecular_formula": "C2H6S2", + "standard_inchi": "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3", + "inchi_key": "WQOXQRCZOLPYPM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S2/c1-3-4-2/h1-2H3", + "fixed_hydrogen_inchi_key": "WQOXQRCZOLPYPM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WQOXQRCZOLPYPM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][C:4]([H:8])([H:9])[H:10])[C:3]([H:5])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "FC(F)(F)C(F)(F)F": { + "index": "FC(F)(F)C(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "F", + "F", + "F", + "C", + "C" + ], + "geometry": [ + -2.73815706, + -1.34836266, + -1.4918392, + 0.46034381, + -3.30180114, + 0.33768496, + 1.1103339, + -1.02218067, + -3.09880322, + -0.14283822, + 3.32125706, + -0.40005022, + -1.39198439, + 1.18866557, + 2.86343516, + 2.68090666, + 1.15902292, + 1.75268236, + -0.23480266, + -1.1483986, + -0.87922332, + 0.2605714, + 1.14933483, + 0.88144919 + ], + "name": "C2F6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:7]([F:2])([F:3])[C:8]([F:4])([F:5])[F:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 6, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:7]([F:2])([F:3])[C:8]([F:4])([F:5])[F:6]" + } + } + ], + "attributes": { + "canonical_smiles": "FC(F)(F)C(F)(F)F", + "canonical_isomeric_smiles": "FC(F)(F)C(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[F][C]([F])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[F][C]([F])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:7]([F:2])([F:3])[C:8]([F:4])([F:5])[F:6]", + "molecular_formula": "C2F6", + "standard_inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8", + "inchi_key": "WMIYKQLTONQJES-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2F6/c3-1(4,5)2(6,7)8", + "fixed_hydrogen_inchi_key": "WMIYKQLTONQJES-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WMIYKQLTONQJES-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:7]([F:2])([F:3])[C:8]([F:4])([F:5])[F:6]" + }, + "keywords": {}, + "constraints": {} + }, + "FC(F)C(F)(F)F": { + "index": "FC(F)C(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "F", + "F", + "C", + "C", + "H" + ], + "geometry": [ + 0.59207848, + -2.64250776, + -2.26583839, + 1.23660105, + 1.42269776, + -3.14215204, + 1.38503698, + 0.43989125, + 2.08204318, + -2.4622428, + -1.20521659, + 1.81278991, + -2.01921412, + 2.69948829, + 0.96586661, + -0.38478316, + -0.26414825, + -2.02382838, + -0.84593384, + 0.43098087, + 0.76067807, + -2.26661311, + -0.25928509, + -2.97017554 + ], + "name": "C2F5H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:6]([F:2])([C:7]([F:3])([F:4])[F:5])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:6]([F:2])([C:7]([F:3])([F:4])[F:5])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "FC(F)C(F)(F)F", + "canonical_isomeric_smiles": "FC(F)C(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([F])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([F])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:6]([F:2])([C:7]([F:3])([F:4])[F:5])[H:8]", + "molecular_formula": "C2HF5", + "standard_inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H", + "inchi_key": "GTLACDSXYULKMZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2HF5/c3-1(4)2(5,6)7/h1H", + "fixed_hydrogen_inchi_key": "GTLACDSXYULKMZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GTLACDSXYULKMZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:6]([F:2])([C:7]([F:3])([F:4])[F:5])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "FC(F)F": { + "index": "FC(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "H" + ], + "geometry": [ + -1.36459391, + 1.93310625, + 0.15904238, + -0.65878967, + -2.07289463, + 0.29197013, + 1.54464734, + 0.29115048, + -2.37051753, + 0.44416859, + 0.18769364, + -0.04900889, + 1.85746896, + 0.57811753, + 1.37320058 + ], + "name": "CF3H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([F:3])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 3, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([F:3])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "FC(F)F", + "canonical_isomeric_smiles": "FC(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([F:3])[H:5]", + "molecular_formula": "CHF3", + "standard_inchi": "InChI=1S/CHF3/c2-1(3)4/h1H", + "inchi_key": "XPDWGBQVDMORPB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CHF3/c2-1(3)4/h1H", + "fixed_hydrogen_inchi_key": "XPDWGBQVDMORPB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XPDWGBQVDMORPB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([F:2])([F:3])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1c(F)c(F)c(F)c(F)c1F": { + "index": "Fc1c(F)c(F)c(F)c(F)c1F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "F", + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C" + ], + "geometry": [ + -2.27874946, + -0.66039981, + 4.5413883, + -5.00529596, + 1.14916295, + 0.56721483, + 2.80607257, + -1.55404741, + 4.11060072, + -2.76717379, + 1.80204878, + -4.09894015, + 4.99055635, + -1.16328204, + -0.56098321, + 2.2408304, + 0.47618362, + -4.5805921, + -1.11994776, + -0.3433646, + 2.28450586, + -2.57553863, + 0.50323405, + 0.26799394, + 1.44867488, + -0.78255269, + 2.05842354, + -1.50601213, + 0.81499036, + -2.09650187, + 2.55414537, + -0.53751693, + -0.27935637, + 1.06249506, + 0.2160331, + -2.34026721 + ], + "name": "C6F6", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:8]([F:2])[c:10]([F:4])[c:12]([F:6])[c:11]([F:5])[c:9]1[F:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 2.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 7, + 9, + 1.0 + ], + [ + 8, + 10, + 2.0 + ], + [ + 9, + 11, + 2.0 + ], + [ + 10, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:8]([F:2])[c:10]([F:4])[c:12]([F:6])[c:11]([F:5])[c:9]1[F:3]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1c(F)c(F)c(F)c(F)c1F", + "canonical_isomeric_smiles": "Fc1c(F)c(F)c(F)c(F)c1F", + "canonical_explicit_hydrogen_smiles": "[F][c]1[c]([F])[c]([F])[c]([F])[c]([F])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[F][c]1[c]([F])[c]([F])[c]([F])[c]([F])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:8]([F:2])[c:10]([F:4])[c:12]([F:6])[c:11]([F:5])[c:9]1[F:3]", + "molecular_formula": "C6F6", + "standard_inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9", + "inchi_key": "ZQBFAOFFOQMSGJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9", + "fixed_hydrogen_inchi_key": "ZQBFAOFFOQMSGJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZQBFAOFFOQMSGJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:8]([F:2])[c:10]([F:4])[c:12]([F:6])[c:11]([F:5])[c:9]1[F:3]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1cc(F)c(F)c(F)c1F": { + "index": "Fc1cc(F)c(F)c(F)c1F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H" + ], + "geometry": [ + -0.11343396, + 4.78858162, + -1.75705604, + 4.42422206, + -2.86086705, + -0.96950386, + -4.23355377, + 2.75734175, + 0.51333005, + 0.19694238, + -5.15939389, + 1.03531014, + -4.01194515, + -2.31575865, + 2.18523192, + 2.11652075, + 0.96281067, + -1.35781094, + -0.06004896, + 2.38712983, + -0.96586863, + 2.21809991, + -1.5546445, + -0.59049932, + -2.17262069, + 1.30770698, + 0.12009645, + 0.07854747, + -2.67759447, + 0.42295498, + -2.07338617, + -1.20723031, + 0.93891772, + 3.72151476, + 1.88698579, + -2.27356863 + ], + "name": "C6F5H", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:6]([H:12])[c:8]([F:2])[c:10]([F:4])[c:11]([F:5])[c:9]1[F:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 2.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 7, + 9, + 2.0 + ], + [ + 8, + 10, + 2.0 + ], + [ + 9, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:6]([H:12])[c:8]([F:2])[c:10]([F:4])[c:11]([F:5])[c:9]1[F:3]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1cc(F)c(F)c(F)c1F", + "canonical_isomeric_smiles": "Fc1cc(F)c(F)c(F)c1F", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([F])[c]([F])[c]([F])[c]([F])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([F])[c]([F])[c]([F])[c]([F])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:6]([H:12])[c:8]([F:2])[c:10]([F:4])[c:11]([F:5])[c:9]1[F:3]", + "molecular_formula": "C6HF5", + "standard_inchi": "InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", + "inchi_key": "WACNXHCZHTVBJM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", + "fixed_hydrogen_inchi_key": "WACNXHCZHTVBJM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WACNXHCZHTVBJM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:6]([H:12])[c:8]([F:2])[c:10]([F:4])[c:11]([F:5])[c:9]1[F:3]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1cc(F)cc(F)c1": { + "index": "Fc1cc(F)cc(F)c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 2.4096587, + 1.41544837, + 4.37585777, + -3.78893939, + -3.48153221, + 0.21253791, + 1.53334179, + 1.86652617, + -4.5219058, + -0.69690703, + -1.02412871, + 2.27096808, + 1.78757871, + 1.95584057, + -0.07462193, + -1.25019368, + -0.72108625, + -2.2134059, + 1.20347557, + 0.788052, + 2.17784342, + -1.88139812, + -1.73772188, + 0.10868223, + 0.6506072, + 1.09071094, + -2.28087108, + -1.27392776, + -1.92237493, + 4.00800919, + 3.19095448, + 3.39852793, + -0.21468928, + -2.18574081, + -1.37473356, + -3.89814269 + ], + "name": "C6F3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:8]([F:2])[c:6]([H:12])[c:9]([F:3])[c:5]1[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 2.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 8, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:8]([F:2])[c:6]([H:12])[c:9]([F:3])[c:5]1[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1cc(F)cc(F)c1", + "canonical_isomeric_smiles": "Fc1cc(F)cc(F)c1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([F])[c]([H])[c]([F])[c]([H])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([F])[c]([H])[c]([F])[c]([H])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:8]([F:2])[c:6]([H:12])[c:9]([F:3])[c:5]1[H:11]", + "molecular_formula": "C6H3F3", + "standard_inchi": "InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H", + "inchi_key": "JXUKFFRPLNTYIV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H", + "fixed_hydrogen_inchi_key": "JXUKFFRPLNTYIV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JXUKFFRPLNTYIV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:8]([F:2])[c:6]([H:12])[c:9]([F:3])[c:5]1[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1ccc(F)cc1": { + "index": "Fc1ccc(F)cc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -4.27913279, + -1.41868881, + -2.46909673, + 4.37294634, + 1.40148291, + 2.51076681, + -0.00947604, + 0.04036861, + -2.67563031, + -2.07348529, + -0.71854855, + 1.36152817, + 2.20815299, + 0.75017906, + -1.38703064, + 0.11483097, + 0.06535385, + 2.58555607, + -2.15072191, + -0.73273556, + -1.27094864, + 2.2797321, + 0.72129215, + 1.2443759, + -0.07000059, + 0.03253868, + -4.78624779, + -3.75413585, + -1.23335115, + 2.39172946, + 3.91302692, + 1.28704777, + -2.42363035, + 0.14989068, + 0.03160618, + 4.65395177 + ], + "name": "C6F2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]([H:12])[c:4]1[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1ccc(F)cc1", + "canonical_isomeric_smiles": "Fc1ccc(F)cc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([F])[c]([H])[c]([H])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([F])[c]([H])[c]([H])[c]1[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]([H:12])[c:4]1[H:10]", + "molecular_formula": "C6H4F2", + "standard_inchi": "InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H", + "inchi_key": "QUGUFLJIAFISSW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H", + "fixed_hydrogen_inchi_key": "QUGUFLJIAFISSW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QUGUFLJIAFISSW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]([H:12])[c:4]1[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1cccc(F)c1": { + "index": "Fc1cccc(F)c1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.32980963, + -0.01487145, + 4.39926498, + -1.03112659, + -2.45250336, + -3.90235349, + -2.21759935, + 3.46557095, + -0.41096199, + -1.03797883, + 2.87757306, + 1.89266594, + -2.30908246, + 1.65675418, + -2.34731059, + 0.03002037, + -1.27441514, + 0.2925978, + 0.10352143, + 0.53189541, + 2.20211725, + -1.12598913, + -0.72211603, + -2.00934874, + -3.06902304, + 5.32848103, + -0.65808085, + -0.98225262, + 4.21667588, + 3.44262014, + -3.11888788, + 2.22853343, + -4.17017414, + 0.90364426, + -3.09165171, + 0.6037069 + ], + "name": "C6F2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]1[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 7, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 2.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]1[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1cccc(F)c1", + "canonical_isomeric_smiles": "Fc1cccc(F)c1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([F])[c]([H])[c]([F])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([F])[c]([H])[c]([F])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]1[H:12]", + "molecular_formula": "C6H4F2", + "standard_inchi": "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H", + "inchi_key": "UEMGWPRHOOEKTA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H", + "fixed_hydrogen_inchi_key": "UEMGWPRHOOEKTA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UEMGWPRHOOEKTA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:4]([H:10])[c:3]([H:9])[c:5]([H:11])[c:8]([F:2])[c:6]1[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1ccccc1": { + "index": "Fc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.8800953, + -4.66014948, + 1.32356259, + -0.47109732, + 2.74263459, + -1.15030925, + -2.75481509, + 1.42180332, + -1.15042684, + 1.76087644, + 1.4841066, + -0.40741873, + -2.88216367, + -1.05834767, + -0.29952497, + 1.61701401, + -1.03214719, + 0.42277347, + -0.68445558, + -2.26939207, + 0.49364193, + -0.36292398, + 4.70419213, + -1.78290182, + -4.48559271, + 2.41410356, + -1.73958691, + 3.57946149, + 2.4170231, + -0.35646622, + -4.65182114, + -2.10779571, + -0.18048498, + 3.26832987, + -2.04779787, + 1.12204505 + ], + "name": "C6FH5", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1ccccc1", + "canonical_isomeric_smiles": "Fc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([F])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([F])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]", + "molecular_formula": "C6H5F", + "standard_inchi": "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H", + "inchi_key": "PYLWMHQQBFSUBP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H", + "fixed_hydrogen_inchi_key": "PYLWMHQQBFSUBP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PYLWMHQQBFSUBP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:2]([H:8])[c:4]([H:10])[c:6]1[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "Fc1ccccc1F": { + "index": "Fc1ccccc1F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.84358224, + 3.72011694, + -0.29872562, + 0.32287068, + 0.28077821, + -3.78143375, + 2.03480413, + -2.17560082, + 3.34223087, + 1.12376016, + -3.93472746, + 1.56642605, + 2.28677526, + 0.36561188, + 2.73549028, + 0.62286444, + -3.09489136, + -0.8709379, + 1.70113339, + 1.23558124, + 0.32755785, + 0.82899197, + -0.52209176, + -1.43788814, + 2.53752023, + -2.86002227, + 5.28137467, + 0.87219903, + -5.90823213, + 2.12712818, + 2.89699587, + 1.76383349, + 4.11464572, + 0.11318013, + -4.45918577, + -2.35278428 + ], + "name": "C6F2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[F:2]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 2.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[F:2]" + } + } + ], + "attributes": { + "canonical_smiles": "Fc1ccccc1F", + "canonical_isomeric_smiles": "Fc1ccccc1F", + "canonical_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([F])[c]([F])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[c]([H])[c]([H])[c]([F])[c]([F])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[F:2]", + "molecular_formula": "C6H4F2", + "standard_inchi": "InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H", + "inchi_key": "GOYDNIKZWGIXJT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H", + "fixed_hydrogen_inchi_key": "GOYDNIKZWGIXJT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GOYDNIKZWGIXJT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][c:7]1[c:5]([H:11])[c:3]([H:9])[c:4]([H:10])[c:6]([H:12])[c:8]1[F:2]" + }, + "keywords": {}, + "constraints": {} + }, + "FCC(F)(F)F": { + "index": "FCC(F)(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "F", + "C", + "C", + "H", + "H" + ], + "geometry": [ + 2.45865443, + 1.11056559, + -2.8686518, + -1.57704755, + 1.04108388, + 0.69378869, + -0.57835052, + -2.91303327, + 1.40493815, + 2.15343037, + 0.1321298, + 2.33657138, + 1.53383976, + -1.08430136, + -1.92518926, + 0.34943286, + -0.66805295, + 0.67968542, + 3.10600249, + -2.44731757, + -1.74023232, + 0.08519591, + -1.82876987, + -3.2107339 + ], + "name": "C2F4H2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([C:6]([F:2])([F:3])[F:4])([H:7])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([C:6]([F:2])([F:3])[F:4])([H:7])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "FCC(F)(F)F", + "canonical_isomeric_smiles": "FCC(F)(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([F])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([C:6]([F:2])([F:3])[F:4])([H:7])[H:8]", + "molecular_formula": "C2H2F4", + "standard_inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2", + "inchi_key": "LVGUZGTVOIAKKC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H2F4/c3-1-2(4,5)6/h1H2", + "fixed_hydrogen_inchi_key": "LVGUZGTVOIAKKC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LVGUZGTVOIAKKC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:5]([C:6]([F:2])([F:3])[F:4])([H:7])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "FCC(F)F": { + "index": "FCC(F)F", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "F", + "C", + "C", + "H", + "H", + "H" + ], + "geometry": [ + 0.40114747, + 2.32648952, + -2.99200697, + 1.28267387, + -2.49840677, + -1.19083146, + 0.3598766, + -1.18506424, + 2.67733338, + -0.39871587, + 1.63684028, + -0.6289333, + 1.26001637, + -0.45076323, + 0.39144063, + -0.23260277, + 3.24175105, + 0.63563573, + -2.36331218, + 0.96414304, + -0.6550074, + 3.21295441, + 0.25889483, + 0.5901426 + ], + "name": "C2F3H3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([C:5]([F:2])([F:3])[H:8])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([C:5]([F:2])([F:3])[H:8])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "FCC(F)F", + "canonical_isomeric_smiles": "FCC(F)F", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([C:5]([F:2])([F:3])[H:8])([H:6])[H:7]", + "molecular_formula": "C2H3F3", + "standard_inchi": "InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2", + "inchi_key": "WGZYQOSEVSXDNI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H3F3/c3-1-2(4)5/h2H,1H2", + "fixed_hydrogen_inchi_key": "WGZYQOSEVSXDNI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WGZYQOSEVSXDNI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:4]([C:5]([F:2])([F:3])[H:8])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "FCCF": { + "index": "FCCF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.54899909, + 0.64644978, + -3.18101589, + 1.53339259, + 1.48085636, + 2.13862002, + -1.21054047, + 1.3554663, + -1.43680424, + -0.5499084, + 0.29302909, + 1.17272988, + -3.06675747, + 0.54009112, + -2.0137731, + -1.36608511, + 3.43510661, + -1.45861944, + -2.17620095, + 0.61687956, + 2.393977, + -0.24859037, + -1.71733536, + 1.04099411 + ], + "name": "C2F2H4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([F:2])([H:7])[H:8])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([F:2])([H:7])[H:8])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "FCCF", + "canonical_isomeric_smiles": "FCCF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([F])[C]([H])([H])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([F:2])([H:7])[H:8])([H:5])[H:6]", + "molecular_formula": "C2H4F2", + "standard_inchi": "InChI=1S/C2H4F2/c3-1-2-4/h1-2H2", + "inchi_key": "AHFMSNDOYCFEPH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4F2/c3-1-2-4/h1-2H2", + "fixed_hydrogen_inchi_key": "AHFMSNDOYCFEPH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AHFMSNDOYCFEPH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([C:4]([F:2])([H:7])[H:8])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "FCF": { + "index": "FCF", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "F", + "F", + "C", + "H", + "H" + ], + "geometry": [ + 1.33841675, + 0.26047341, + -1.60493555, + -1.52916872, + 2.0395851, + 0.73178006, + 0.46215779, + 0.44730239, + 0.7747467, + -0.13402819, + -1.38976377, + 1.41275433, + 1.92752737, + 1.21624449, + 2.02222219 + ], + "name": "CF2H2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([F:2])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([F:2])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "FCF", + "canonical_isomeric_smiles": "FCF", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([F])[F]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([F:2])([H:4])[H:5]", + "molecular_formula": "CH2F2", + "standard_inchi": "InChI=1S/CH2F2/c2-1-3/h1H2", + "inchi_key": "RWRIWBAIICGTTQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2F2/c2-1-3/h1H2", + "fixed_hydrogen_inchi_key": "RWRIWBAIICGTTQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RWRIWBAIICGTTQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[F:1][C:3]([F:2])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "ICCI": { + "index": "ICCI", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "I", + "I", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.57686815, + 0.05311444, + -0.90090449, + 4.15708083, + 4.21398387, + 2.93380411, + 0.26049816, + 0.71485092, + 0.47149592, + 0.63488467, + 3.501463, + 1.03468849, + 1.61194942, + 0.05616582, + -0.96041027, + 0.53963652, + -0.41230079, + 2.20357409, + -0.84047621, + 4.21062009, + 2.25303478, + 0.50827515, + 4.67113108, + -0.69982905 + ], + "name": "C2H4I2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:4]([I:2])([H:7])[H:8])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:4]([I:2])([H:7])[H:8])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "ICCI", + "canonical_isomeric_smiles": "ICCI", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([I])[C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([I])[C]([H])([H])[I]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:4]([I:2])([H:7])[H:8])([H:5])[H:6]", + "molecular_formula": "C2H4I2", + "standard_inchi": "InChI=1S/C2H4I2/c3-1-2-4/h1-2H2", + "inchi_key": "GBBZLMLLFVFKJM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4I2/c3-1-2-4/h1-2H2", + "fixed_hydrogen_inchi_key": "GBBZLMLLFVFKJM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GBBZLMLLFVFKJM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([C:4]([I:2])([H:7])[H:8])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "ICI": { + "index": "ICI", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "I", + "I", + "C", + "H", + "H" + ], + "geometry": [ + 3.34052691, + 0.9494147, + 0.17008602, + -3.2426411, + 2.62555868, + -0.16455413, + 0.08147665, + 1.52831415, + -2.19239515, + 0.55802859, + 2.9227556, + -3.60459497, + -0.38327716, + -0.28285827, + -3.15354274 + ], + "name": "CH2I2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([I:2])([H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([I:2])([H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "ICI", + "canonical_isomeric_smiles": "ICI", + "canonical_explicit_hydrogen_smiles": "[H][C]([H])([I])[I]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]([H])([I])[I]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([I:2])([H:4])[H:5]", + "molecular_formula": "CH2I2", + "standard_inchi": "InChI=1S/CH2I2/c2-1-3/h1H2", + "inchi_key": "NZZFYRREKKOMAT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2I2/c2-1-3/h1H2", + "fixed_hydrogen_inchi_key": "NZZFYRREKKOMAT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NZZFYRREKKOMAT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[I:1][C:3]([I:2])([H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "N": { + "index": "N", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "H", + "H", + "H" + ], + "geometry": [ + -0.02730807, + 0.08239424, + 0.23778423, + -0.072196, + -1.09026929, + -1.24391578, + -1.54044138, + 1.24107081, + 0.23075842, + -0.04528332, + -0.87964075, + 1.89048552 + ], + "name": "H3N", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([H:2])([H:3])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([H:2])([H:3])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "N", + "canonical_isomeric_smiles": "N", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([H:2])([H:3])[H:4]", + "molecular_formula": "H3N", + "standard_inchi": "InChI=1S/H3N/h1H3", + "inchi_key": "QGZKDVFQNNGYKY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/H3N/h1H3", + "fixed_hydrogen_inchi_key": "QGZKDVFQNNGYKY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QGZKDVFQNNGYKY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([H:2])([H:3])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "c1cnccn1": { + "index": "c1cnccn1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.96647458, + 0.68072466, + -1.66697661, + -1.99650638, + -0.6151288, + 1.77805519, + 2.22326497, + 0.81512659, + 0.83974689, + 0.22055281, + 0.2413336, + 2.55889592, + -0.27701139, + -0.18794919, + -2.4283336, + -2.23995206, + -0.8479849, + -0.71521693, + 3.9712014, + 1.58469253, + 1.52145425, + 0.44028019, + 0.44994237, + 4.5656547, + -0.66807857, + -0.48369045, + -4.42091641, + -4.07311261, + -1.44957384, + -1.5136606 + ], + "name": "C4H4N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[c:4]([H:8])[n:2][c:6]([H:10])[c:5]1[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 3, + 2.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[c:4]([H:8])[n:2][c:6]([H:10])[c:5]1[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "c1cnccn1", + "canonical_isomeric_smiles": "c1cnccn1", + "canonical_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[n][c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][c]1[n][c]([H])[c]([H])[n][c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[c:4]([H:8])[n:2][c:6]([H:10])[c:5]1[H:9]", + "molecular_formula": "C4H4N2", + "standard_inchi": "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H", + "inchi_key": "KYQCOXFCLRTKLS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4H", + "fixed_hydrogen_inchi_key": "KYQCOXFCLRTKLS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "KYQCOXFCLRTKLS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[n:1]1[c:3]([H:7])[c:4]([H:8])[n:2][c:6]([H:10])[c:5]1[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(N)=[NH2+]": { + "index": "NC(N)=[NH2+]", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "C", + "N", + "N", + "N", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.06076252, + 0.01625332, + -0.46615988, + 0.73660997, + -2.41438155, + -0.44380909, + -1.90141283, + 0.7090903, + -2.1251442, + 0.93423232, + 1.63584525, + 1.04237706, + 2.25059373, + -2.92029472, + 0.60670263, + -0.19076848, + -3.75459113, + -1.49484581, + -2.75996078, + 2.37624262, + -1.92093318, + -2.79322255, + -0.68285755, + -3.16469893, + 2.38449369, + 1.14728598, + 2.20537988, + 0.47087597, + 3.47165895, + 0.92288121 + ], + "name": "CH6N3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:5])[H:6])([N:3]([H:7])[H:8])=[N+:4]([H:9])[H:10]" + }, + "molecular_charge": 1.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:5])[H:6])([N:3]([H:7])[H:8])=[N+:4]([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(N)=[NH2+]", + "canonical_isomeric_smiles": "NC(N)=[NH2+]", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([N]([H])[H])=[N+]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:5])[H:6])([N:3]([H:7])[H:8])=[N+:4]([H:9])[H:10]", + "molecular_formula": "CH6N3", + "standard_inchi": "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1", + "inchi_key": "ZRALSGWEFCBTJO-UHFFFAOYSA-O", + "fixed_hydrogen_inchi": "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1", + "fixed_hydrogen_inchi_key": "ZRALSGWEFCBTJO-VLFIGRDFNA-O", + "unique_fixed_hydrogen_inchi_keys": [ + "ZRALSGWEFCBTJO-VLFIGRDFNA-O" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[C:1]([N:2]([H:5])[H:6])([N:3]([H:7])[H:8])=[N+:4]([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CC(N)=O": { + "index": "NC(=O)CC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.75880648, + -1.3974806, + 1.76047106, + 3.11292423, + 0.56338327, + -2.6475318, + -2.2684252, + 0.73078278, + 1.052653, + 1.959105, + -0.17927089, + -0.81128372, + -4.21885787, + 2.28857789, + 0.40021013, + 2.17618879, + -2.6465228, + -0.19985237, + 0.43532582, + 1.63069799, + 0.81365708, + -3.88456684, + 3.87856107, + -0.577574, + -5.99722214, + 1.61506371, + 0.58387111, + 2.78405732, + -3.77988387, + -1.60219837, + 0.64505901, + -3.28490748, + 0.79582493, + 1.27517836, + 1.63633893, + 2.68450674, + 0.44875757, + 3.49946618, + 0.00928033 + ], + "name": "C3H6N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:8])[H:9])[C:7]([C:4](=[O:2])[N:6]([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:8])[H:9])[C:7]([C:4](=[O:2])[N:6]([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CC(N)=O", + "canonical_isomeric_smiles": "NC(=O)CC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:8])[H:9])[C:7]([C:4](=[O:2])[N:6]([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H6N2O2", + "standard_inchi": "InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)", + "inchi_key": "WRIRWRKPLXCTFD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)/f/h4-5H2", + "fixed_hydrogen_inchi_key": "WRIRWRKPLXCTFD-ZSOSKALJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WRIRWRKPLXCTFD-ZSOSKALJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([H:8])[H:9])[C:7]([C:4](=[O:2])[N:6]([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CC(=O)O": { + "index": "NC(=O)CC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.41317882, + 4.00043912, + 0.01616454, + -0.93526182, + -2.80482883, + -0.71725706, + 1.44798656, + 0.99704032, + -2.85369593, + 1.68443515, + 1.90144482, + -0.5079591, + -0.0565834, + -2.22364027, + 1.32190515, + -0.13883824, + -4.03750282, + 3.13914217, + 1.23353712, + 0.23153534, + 1.8270231, + 0.47477212, + -0.54722529, + -2.81617515, + -1.32731902, + -5.50306754, + 2.79655366, + 0.27584913, + -3.57314935, + 4.98646855, + 0.00065273, + 1.21005174, + 3.15493537, + 3.04664331, + -0.17999063, + 2.74420451 + ], + "name": "C3H5NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:8])[C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:8])[C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CC(=O)O", + "canonical_isomeric_smiles": "NC(=O)CC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:8])[C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H5NO3", + "standard_inchi": "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)", + "inchi_key": "CGJMROBVSBIBKP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2", + "fixed_hydrogen_inchi_key": "CGJMROBVSBIBKP-YXELXWKRNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CGJMROBVSBIBKP-YXELXWKRNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][H:8])[C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CCO": { + "index": "NC(=O)CCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.90584968, + 0.47667314, + 1.91629166, + 4.10002371, + -1.03678184, + 1.37675583, + -0.89615934, + 0.56323369, + -0.40495278, + -2.73816923, + 2.02672201, + -1.44292141, + 2.83001682, + -2.43636886, + -0.53133651, + 1.09599539, + -0.67269841, + -2.05286043, + 2.78058091, + -0.27454592, + 2.48802011, + -3.9380232, + 2.84568928, + -0.16835722, + -2.73885789, + 2.46787328, + -3.27841556, + 4.24834835, + -3.26124414, + -1.83953386, + 1.73422384, + -3.99636258, + 0.27061908, + 0.1561675, + -1.73447615, + -3.61601473, + 2.16956531, + 0.86327102, + -2.85612483 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CCO", + "canonical_isomeric_smiles": "NC(=O)CCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)", + "inchi_key": "SMGLHFBQMBVRCP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)/f/h4H2", + "fixed_hydrogen_inchi_key": "SMGLHFBQMBVRCP-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SMGLHFBQMBVRCP-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CCS": { + "index": "NC(=O)CCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.47372082, + -1.96383393, + 2.56118019, + 1.98556668, + 1.59738249, + -3.46357998, + -1.16858328, + -1.040904, + 1.24238584, + -2.44028343, + 0.92457774, + 2.20463895, + 0.85062848, + -1.7317883, + -3.14536938, + -1.5712087, + -1.87264131, + -1.47755487, + 2.93832601, + 1.85955972, + -1.11125245, + -1.95623547, + 1.62386118, + 3.89737586, + -3.67490602, + 1.89760234, + 1.09850876, + 0.34865285, + -2.43908926, + -5.03184617, + 2.32633341, + -2.98667588, + -2.35802863, + -2.16236018, + -3.86730373, + -1.45589466, + -3.11668268, + -0.75208284, + -2.40164912 + ], + "name": "C3H7NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CCS", + "canonical_isomeric_smiles": "NC(=O)CCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13]", + "molecular_formula": "C3H7NOS", + "standard_inchi": "InChI=1S/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)", + "inchi_key": "JLSJEUQOXVVCPN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)/f/h4H2", + "fixed_hydrogen_inchi_key": "JLSJEUQOXVVCPN-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JLSJEUQOXVVCPN-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:8])[H:9])[C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CO": { + "index": "NC(=O)CO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.02198717, + -2.36341535, + 0.57390295, + -0.7786985, + 1.33603269, + -2.83588045, + -0.15340592, + -0.23442385, + 1.49863118, + 0.15748286, + -0.01107926, + 4.05248301, + -0.6244204, + 2.03333873, + -0.23817739, + -0.45763059, + -0.52338511, + -2.95804437, + 0.73450007, + -1.5622371, + 4.9560076, + 0.41556907, + 1.71523187, + 4.81824871, + -2.43249304, + 2.82403808, + 0.32977456, + 0.85626176, + 3.46354146, + 0.06133268 + ], + "name": "C2H5NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([O:2][H:6])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([O:2][H:6])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CO", + "canonical_isomeric_smiles": "NC(=O)CO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([O:2][H:6])([H:9])[H:10]", + "molecular_formula": "C2H5NO2", + "standard_inchi": "InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)", + "inchi_key": "TZGPACAKMCUCKX-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/f/h3H2", + "fixed_hydrogen_inchi_key": "TZGPACAKMCUCKX-ZZOWFUDINA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "TZGPACAKMCUCKX-ZZOWFUDINA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([O:2][H:6])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CS": { + "index": "NC(=O)CS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.07850081, + 2.86406863, + -1.44078999, + 1.89120121, + -1.36790013, + 2.15341415, + -1.71957693, + 0.67590456, + -1.18124452, + -4.22323132, + 0.10681428, + -1.24823527, + 0.17104229, + -1.48561153, + -0.86988982, + 2.52477338, + 1.07446031, + 2.01415089, + -4.9222099, + -1.58683701, + -0.66624778, + -5.37242952, + 1.66485961, + -1.3869661, + 1.54485932, + -1.30307492, + -2.43713479, + -0.68991022, + -3.3315464, + -1.07823228 + ], + "name": "C2H5NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([S:2][H:6])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([S:2][H:6])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CS", + "canonical_isomeric_smiles": "NC(=O)CS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([S:2][H:6])([H:9])[H:10]", + "molecular_formula": "C2H5NOS", + "standard_inchi": "InChI=1S/C2H5NOS/c3-2(4)1-5/h5H,1H2,(H2,3,4)", + "inchi_key": "GYXHHICIFZSKKZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NOS/c3-2(4)1-5/h5H,1H2,(H2,3,4)/f/h3H2", + "fixed_hydrogen_inchi_key": "GYXHHICIFZSKKZ-ZZOWFUDINA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GYXHHICIFZSKKZ-ZZOWFUDINA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([H:7])[H:8])[C:5]([S:2][H:6])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "NC=O": { + "index": "NC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "H", + "H", + "H" + ], + "geometry": [ + -0.06909804, + -0.80939903, + 1.38437118, + 0.76249574, + 1.11631467, + 0.55819242, + 1.32959033, + 1.42447044, + -1.93949792, + 1.36167573, + 2.5516392, + 1.88323624, + 0.56748729, + 0.06040697, + -3.06271923, + 1.93693251, + 3.05086717, + -2.66842136 + ], + "name": "CH3NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[H:4]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[H:4]" + } + } + ], + "attributes": { + "canonical_smiles": "NC=O", + "canonical_isomeric_smiles": "NC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[H:4]", + "molecular_formula": "CH3NO", + "standard_inchi": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)", + "inchi_key": "ZHNUHDYFZUAESO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2", + "fixed_hydrogen_inchi_key": "ZHNUHDYFZUAESO-RZDQGJFANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZHNUHDYFZUAESO-RZDQGJFANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:5])[H:6])[H:4]" + }, + "keywords": {}, + "constraints": {} + }, + "NCC(N)=O": { + "index": "NCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.62311969, + -1.88987728, + 1.55541313, + -0.33906555, + -0.42087081, + 0.35561339, + 2.22988146, + -0.35173813, + 0.64831031, + 0.16229873, + 2.76298822, + -3.28068406, + -1.62378064, + 1.34883787, + -1.65302366, + 2.90697883, + -0.89023877, + 2.36346514, + 3.02266886, + 1.08645981, + -0.27530701, + 1.17657619, + 1.58270934, + -4.3779911, + -0.66957698, + 4.14593162, + -4.37820421, + -2.84735383, + 0.10938235, + -2.81404407, + -2.89651964, + 2.57966766, + -0.63734318 + ], + "name": "C2H6N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([N:4]([H:8])[H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([N:4]([H:8])[H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "NCC(N)=O", + "canonical_isomeric_smiles": "NCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([N:4]([H:8])[H:9])([H:10])[H:11]", + "molecular_formula": "C2H6N2O", + "standard_inchi": "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)", + "inchi_key": "BEBCJVAWIBVWNZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2", + "fixed_hydrogen_inchi_key": "BEBCJVAWIBVWNZ-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BEBCJVAWIBVWNZ-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:6])[H:7])[C:5]([N:4]([H:8])[H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "NCC(=O)O": { + "index": "NCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.24668179, + -0.31796224, + -1.42346583, + 2.14641785, + 2.05302803, + -2.62407301, + 0.8844879, + 0.50544302, + -1.00709673, + 0.66399348, + -0.79314559, + 3.63386377, + 2.28768311, + -0.47951107, + 1.37463838, + 1.02998446, + 2.26000563, + -4.0611835, + -0.79175746, + -1.9566502, + 3.16261335, + -0.01482386, + 0.90613088, + 4.1988622, + 3.04371228, + -2.30901533, + 0.83578868, + 3.86885315, + 0.77135714, + 1.82244893 + ], + "name": "C2H5NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([N:4]([H:7])[H:8])([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([N:4]([H:7])[H:8])([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "NCC(=O)O", + "canonical_isomeric_smiles": "NCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([N:4]([H:7])[H:8])([H:9])[H:10]", + "molecular_formula": "C2H5NO2", + "standard_inchi": "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)", + "inchi_key": "DHMQDGOQFOQNFH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "DHMQDGOQFOQNFH-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DHMQDGOQFOQNFH-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:6])[C:5]([N:4]([H:7])[H:8])([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCC(N)=O": { + "index": "NCCC(N)=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.48804268, + 0.00728919, + 2.19498916, + -0.20525819, + 1.23744673, + 0.69326955, + 2.23629273, + 1.60572141, + 1.29835985, + 0.00330549, + -2.30170905, + -3.63925411, + -1.08699101, + 1.93664033, + -1.90255452, + -1.92996347, + -0.36611317, + -3.44848332, + 2.87217777, + 0.61950247, + 2.84367039, + 3.52829616, + 2.33319702, + 0.12391739, + 1.73893204, + -1.72684266, + -4.25989313, + 0.14692032, + -3.28033939, + -1.98406591, + 0.38875171, + 2.94777688, + -2.96599515, + -2.70467047, + 3.2496169, + -1.70437304, + -2.43690861, + 0.2179355, + -5.38566431, + -3.57745724, + -1.25533723, + -2.62353708 + ], + "name": "C3H8N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:5]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:5]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCC(N)=O", + "canonical_isomeric_smiles": "NCCC(N)=O", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:5]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:11])[H:12]", + "molecular_formula": "C3H8N2O", + "standard_inchi": "InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)", + "inchi_key": "RSDOASZYYCOXIB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/f/h5H2", + "fixed_hydrogen_inchi_key": "RSDOASZYYCOXIB-GLFQYTTQNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RSDOASZYYCOXIB-GLFQYTTQNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([H:7])[H:8])[C:5]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCC(=O)O": { + "index": "NCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.67715279, + -3.64846529, + 0.62837574, + 1.37827947, + 0.23515704, + -1.17192858, + -0.12169464, + -1.66355426, + -0.27962614, + -2.77726129, + 3.38014881, + -0.83965769, + -2.98517399, + -1.23048737, + -0.38882628, + -3.6957762, + 1.30755053, + 0.80301305, + 0.24428428, + 1.72918099, + -1.36282676, + -3.81103371, + 3.51180889, + -2.50484191, + -3.02415927, + 5.01437446, + 0.14343867, + -3.54077763, + -1.33146438, + -2.34652732, + -3.87308829, + -2.7988172, + 0.61873344, + -5.75778992, + 1.46866436, + 0.87375888, + -3.00918155, + 1.43130015, + 2.73505078 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCC(=O)O", + "canonical_isomeric_smiles": "NCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)", + "inchi_key": "UCMIRNVEIXFBKS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "UCMIRNVEIXFBKS-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UCMIRNVEIXFBKS-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:7])[C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCCN": { + "index": "NCCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.15127828, + -3.67976583, + 2.25080503, + 0.48232811, + 4.39266178, + 0.08799919, + -0.52656118, + -2.75277818, + -0.26585351, + 1.09655609, + 1.72528051, + 0.40273863, + -1.10672413, + 0.06783642, + -0.36587607, + 1.75853, + -2.85909708, + 2.94808911, + -1.25904623, + -3.44670772, + 3.54172175, + 2.0257218, + 5.48873117, + 0.48837269, + -0.13972728, + 4.80979962, + -1.70494039, + 1.04740211, + -3.18246372, + -1.53510275, + -2.14464653, + -3.81111751, + -0.99390295, + 1.49914255, + 1.39774282, + 2.4153777, + 2.78446349, + 1.26609964, + -0.66821853, + -1.54181543, + 0.68544284, + -2.30172842, + -2.78308054, + 0.48792361, + 0.8387081 + ], + "name": "C3H10N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:5]([C:4]([N:2]([H:8])[H:9])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])([H:6])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:5]([C:4]([N:2]([H:8])[H:9])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])([H:6])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCCN", + "canonical_isomeric_smiles": "NCCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:5]([C:4]([N:2]([H:8])[H:9])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])([H:6])[H:7]", + "molecular_formula": "C3H10N2", + "standard_inchi": "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2", + "inchi_key": "XFNJVJPLKCPIBV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2", + "fixed_hydrogen_inchi_key": "XFNJVJPLKCPIBV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XFNJVJPLKCPIBV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:5]([C:4]([N:2]([H:8])[H:9])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])([H:6])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCCO": { + "index": "NCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.32109439, + -2.0931381, + -1.55567298, + 2.17360446, + 1.75990033, + -0.99969832, + -2.55767765, + -1.13959212, + 0.6449391, + 0.64122999, + 2.41823597, + 1.24575479, + -0.64266835, + 0.09974739, + 2.36191008, + -0.20968056, + -0.78725504, + -2.21564196, + 2.99754418, + 3.41570228, + -1.56300201, + 3.51736164, + 0.5346964, + -0.42543645, + -4.08228212, + 0.18444283, + 0.14394799, + -3.52801907, + -2.72237242, + 1.63072231, + -0.75986636, + 3.76735217, + 0.65672426, + 1.780445, + 3.33944087, + 2.70696916, + 0.83320001, + -1.30349258, + 2.89909653, + -1.57679446, + 0.70198198, + 4.12913573 + ], + "name": "C3H9NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCCO", + "canonical_isomeric_smiles": "NCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]", + "molecular_formula": "C3H9NO", + "standard_inchi": "InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2", + "inchi_key": "WUGQZFFCHPXWKQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NO/c4-2-1-3-5/h5H,1-4H2", + "fixed_hydrogen_inchi_key": "WUGQZFFCHPXWKQ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WUGQZFFCHPXWKQ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCCOC=O": { + "index": "NCCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.02810197, + -3.70132806, + 0.16312496, + -0.65714411, + 0.05073647, + 1.71544588, + -0.7110353, + -2.40473829, + 0.96314328, + 3.2528802, + -0.0682957, + -3.90159477, + 1.72362374, + 1.36092377, + 1.47537997, + 1.49805561, + 1.98217317, + -3.35886412, + 1.9717971, + 3.15148442, + -0.71761896, + -2.56211034, + -3.32221447, + 0.98276827, + 2.88526793, + -0.71458003, + -5.65784399, + 3.03651504, + -1.45511476, + -2.62607478, + 3.23724649, + 0.01802907, + 1.33191819, + 2.0067117, + 2.4154133, + 3.21039576, + 1.66658599, + 3.44047239, + -4.8489926, + -0.47597091, + 1.27811333, + -3.40657873, + 3.82456946, + 3.98808965, + -0.61854365, + 0.51450006, + 4.67096483, + -0.39279373 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:7]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:7]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCCOC=O", + "canonical_isomeric_smiles": "NCCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:7]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:8]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c5-2-1-3-7-4-6/h4H,1-3,5H2", + "inchi_key": "SWBSLALMMAOKOZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c5-2-1-3-7-4-6/h4H,1-3,5H2", + "fixed_hydrogen_inchi_key": "SWBSLALMMAOKOZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SWBSLALMMAOKOZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:7]([C:6]([N:4]([H:9])[H:10])([H:13])[H:14])([H:15])[H:16])([H:11])[H:12])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCCS": { + "index": "NCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.84982507, + 0.12302531, + -2.97119468, + -3.02364001, + 1.2926494, + 1.78286488, + 2.55046193, + 1.85785913, + 0.03997799, + -1.19341274, + -0.8141823, + 1.77961701, + 1.5355872, + 0.01971581, + 2.102862, + 0.52333031, + 0.80409644, + -3.86152503, + -2.99815737, + 2.28171135, + 3.41936229, + -4.80248096, + 0.60154315, + 1.47272401, + 1.25335449, + 3.53096226, + -0.13569481, + 4.48766207, + 2.49763881, + 0.47287087, + -1.49156899, + -1.77293057, + -0.03741643, + -1.68824564, + -2.13482237, + 3.29013539, + 2.73588947, + -1.69040364, + 2.23617536, + 1.68416088, + 0.97382877, + 3.95627436 + ], + "name": "C3H9NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCCS", + "canonical_isomeric_smiles": "NCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]", + "molecular_formula": "C3H9NS", + "standard_inchi": "InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2", + "inchi_key": "IYGAMTQMILRCCI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2", + "fixed_hydrogen_inchi_key": "IYGAMTQMILRCCI-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IYGAMTQMILRCCI-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCN": { + "index": "NCCN", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.78795184, + -0.0952608, + 0.4063119, + 2.41163705, + -1.34046549, + 1.46368752, + -0.74518099, + 1.59590143, + -0.45332194, + 1.67591612, + 0.00382725, + -0.82828101, + -3.01713165, + -1.54438737, + -0.80285203, + -4.41865241, + 0.85422068, + 0.63371359, + 0.88629419, + -2.3722474, + 2.05790407, + 2.82153372, + -0.00329676, + 2.76114639, + -1.31482989, + 2.49057786, + -2.26118358, + -0.42964103, + 3.027594, + 1.03772326, + 3.18409763, + 1.30169175, + -1.43242606, + 1.38688861, + -1.41702956, + -2.34044766 + ], + "name": "C2H8N2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])([H:5])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])([H:5])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCN", + "canonical_isomeric_smiles": "NCCN", + "canonical_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])([H:5])[H:6]", + "molecular_formula": "C2H8N2", + "standard_inchi": "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2", + "inchi_key": "PIICEJLVQHRZGT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H8N2/c3-1-2-4/h1-4H2", + "fixed_hydrogen_inchi_key": "PIICEJLVQHRZGT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PIICEJLVQHRZGT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[N:1]([C:3]([C:4]([N:2]([H:7])[H:8])([H:11])[H:12])([H:9])[H:10])([H:5])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCNC=O": { + "index": "NCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.11705007, + -3.01414679, + 2.49702584, + 1.01739035, + -2.57903442, + 1.63863379, + 2.59426737, + 3.69717763, + -3.13255383, + 1.50467998, + -0.51962756, + 0.22835283, + 0.0853263, + 2.47049365, + -3.02227576, + -0.37735659, + 1.39570196, + -0.34569536, + 2.6301948, + -3.77921571, + 2.17671007, + 3.04386569, + 4.29868017, + -4.9080087, + 2.61646306, + 5.18567378, + -1.86773149, + 3.18415349, + -0.3743082, + -0.66896311, + -1.43759292, + 3.83641836, + -3.45362022, + 0.06569769, + 0.84090795, + -4.32117097, + -0.32833301, + 2.89683119, + 1.01746706, + -2.28574396, + 0.53924117, + -0.22909623 + ], + "name": "C3H8N2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:4]([C:6]([C:5]([N:3]([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:4]([C:6]([C:5]([N:3]([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCNC=O", + "canonical_isomeric_smiles": "NCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:4]([C:6]([C:5]([N:3]([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10])[H:7]", + "molecular_formula": "C3H8N2O", + "standard_inchi": "InChI=1S/C3H8N2O/c4-1-2-5-3-6/h3H,1-2,4H2,(H,5,6)", + "inchi_key": "VAFIWTIWOOZYCZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8N2O/c4-1-2-5-3-6/h3H,1-2,4H2,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "VAFIWTIWOOZYCZ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VAFIWTIWOOZYCZ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:4]([C:6]([C:5]([N:3]([H:8])[H:9])([H:11])[H:12])([H:13])[H:14])[H:10])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCO": { + "index": "NCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.21458971, + 2.6118337, + -0.68836508, + -0.5400918, + -2.35388226, + 0.66119829, + 0.17073054, + 1.68315909, + -1.44030093, + 1.26720562, + -0.19497877, + 0.52808757, + -3.28368875, + 1.24364128, + -0.10403085, + -0.03770002, + -3.59240455, + 2.04414124, + -0.57798034, + -3.29064541, + -1.01306759, + 1.40847246, + 3.23050249, + -1.66119847, + -0.01853998, + 0.69010092, + -3.25022964, + 1.39751586, + 0.74816613, + 2.38009141, + 3.21251085, + -0.83989259, + 0.04937845 + ], + "name": "C2H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCO", + "canonical_isomeric_smiles": "NCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]", + "molecular_formula": "C2H7NO", + "standard_inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2", + "inchi_key": "HZAXFHJVJLSVMW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2", + "fixed_hydrogen_inchi_key": "HZAXFHJVJLSVMW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "HZAXFHJVJLSVMW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCOC=O": { + "index": "NCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.56438162, + -4.11832713, + -1.43402111, + 0.2107488, + -0.29266443, + 0.60318291, + 1.36664457, + -2.47183718, + 0.0416484, + -2.08133042, + 4.65431941, + 0.02091713, + -2.27608696, + -0.01555653, + -0.50048713, + -3.49769959, + 2.3441347, + 0.53959057, + 3.24967435, + -2.6131698, + 0.85271084, + -0.29705162, + 4.69973624, + 0.82163354, + -3.00693445, + 6.24906328, + 0.50620247, + -2.10463535, + 0.06783871, + -2.5573064, + -3.55109626, + -1.64587518, + -0.05514869, + -3.73243396, + 2.17217059, + 2.62035961, + -5.37283366, + 2.49945406, + -0.2962087 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCOC=O", + "canonical_isomeric_smiles": "NCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:7]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c4-1-2-6-3-5/h3H,1-2,4H2", + "inchi_key": "PMAVNOVGZITZCT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c4-1-2-6-3-5/h3H,1-2,4H2", + "fixed_hydrogen_inchi_key": "PMAVNOVGZITZCT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PMAVNOVGZITZCT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([C:6]([N:4]([H:8])[H:9])([H:12])[H:13])([H:10])[H:11])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "NCCS": { + "index": "NCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.19864144, + -0.70934412, + 1.1217995, + 4.18068357, + 0.53529281, + -0.81479888, + 0.41163891, + 2.30836722, + 1.0316793, + 2.27978752, + 2.52729396, + -1.1669095, + 0.64067964, + -2.09638676, + 2.2580007, + 5.59464052, + 0.72045847, + -2.08233536, + 3.3265084, + -1.18110417, + -0.94926568, + 1.50430231, + 2.51509205, + 2.71957791, + -1.0278402, + 3.80253506, + 0.83217553, + 3.13986034, + 4.40393128, + -1.04197123, + 1.27811457, + 2.25296157, + -2.90597952 + ], + "name": "C2H7NS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "NCCS", + "canonical_isomeric_smiles": "NCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]", + "molecular_formula": "C2H7NS", + "standard_inchi": "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2", + "inchi_key": "UFULAYFCSOUIOV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2", + "fixed_hydrogen_inchi_key": "UFULAYFCSOUIOV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UFULAYFCSOUIOV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([N:2]([H:6])[H:7])([H:10])[H:11])([H:8])[H:9])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "NCOC=O": { + "index": "NCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.3766911, + -1.82965812, + 0.2553291, + 0.46556668, + 0.9616602, + -1.41985887, + 2.77776702, + -0.07732079, + -1.19591012, + -1.19680186, + 1.55652812, + 2.52670532, + -1.38768844, + -0.03062103, + 0.29926343, + 4.25284074, + 0.70853641, + -2.36284406, + -1.40964962, + 3.3536058, + 1.87446974, + 0.56190599, + 1.39955953, + 3.27911616, + -1.02561721, + -1.94359924, + 0.81502578, + -3.26709492, + 0.07526519, + -0.61667417 + ], + "name": "C2H5NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([N:4]([H:7])[H:8])([H:9])[H:10])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([N:4]([H:7])[H:8])([H:9])[H:10])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "NCOC=O", + "canonical_isomeric_smiles": "NCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([N:4]([H:7])[H:8])([H:9])[H:10])[H:6]", + "molecular_formula": "C2H5NO2", + "standard_inchi": "InChI=1S/C2H5NO2/c3-1-5-2-4/h2H,1,3H2", + "inchi_key": "DSJZKVCWSWVJQH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H5NO2/c3-1-5-2-4/h2H,1,3H2", + "fixed_hydrogen_inchi_key": "DSJZKVCWSWVJQH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DSJZKVCWSWVJQH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][C:5]([N:4]([H:7])[H:8])([H:9])[H:10])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "O": { + "index": "O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "H", + "H" + ], + "geometry": [ + 0.08347967, + 0.53515438, + 0.15110973, + -1.5005861, + 1.3164318, + 0.63413248, + -0.14291346, + -0.03588647, + -1.55665089 + ], + "name": "H2O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([H:2])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([H:2])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "O", + "canonical_isomeric_smiles": "O", + "canonical_explicit_hydrogen_smiles": "[H][O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([H:2])[H:3]", + "molecular_formula": "H2O", + "standard_inchi": "InChI=1S/H2O/h1H2", + "inchi_key": "XLYOFNOQVPJJNP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/H2O/h1H2", + "fixed_hydrogen_inchi_key": "XLYOFNOQVPJJNP-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XLYOFNOQVPJJNP-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([H:2])[H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "C1COCCO1": { + "index": "C1COCCO1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.51792603, + -0.0687815, + 2.19223723, + 1.56468142, + 0.13820199, + -2.24065086, + 0.80071538, + -1.46522906, + 2.04106514, + 1.34091221, + -2.11066523, + -0.78653828, + -1.3021094, + 2.2126001, + 0.71141568, + -0.62227361, + 1.63916667, + -2.00786847, + 2.31175555, + -0.3501407, + 2.86086862, + 0.65543981, + -3.16892572, + 3.20992697, + 3.19989557, + -3.08968485, + -0.85596784, + -0.16954828, + -3.3822416, + -1.44014121, + 0.2127279, + 3.4263257, + 1.43989273, + -3.12247828, + 3.20111069, + 0.79271537, + -0.34197413, + 3.35774745, + -3.06163342, + -2.16452956, + 0.60967128, + -2.9134703 + ], + "name": "C4H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[O:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[O:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "C1COCCO1", + "canonical_isomeric_smiles": "C1COCCO1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[O][C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[C]([H])([H])[O][C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[O:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]", + "molecular_formula": "C4H8O2", + "standard_inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", + "inchi_key": "RYHBNJHYFVUHQT-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", + "fixed_hydrogen_inchi_key": "RYHBNJHYFVUHQT-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RYHBNJHYFVUHQT-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[O:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "C1OCOCO1": { + "index": "C1OCOCO1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.1340584, + 2.2119173, + -1.20018028, + -0.07919008, + -2.1627864, + -1.40844779, + 0.23274334, + -0.10593028, + 2.5570854, + -0.03378763, + 0.26398437, + -2.62726467, + 0.00862081, + 2.29822092, + 1.25506352, + -0.93139473, + -2.07659879, + 1.16657305, + 0.88267867, + 0.10278193, + -4.45524304, + -2.00705231, + 0.81889839, + -2.90836021, + 0.85822935, + 3.8630276, + 2.338258, + -2.03802598, + 2.66289676, + 0.91167299, + -2.97248797, + -1.67122368, + 1.09971093, + -0.52381775, + -3.85854286, + 2.13652656 + ], + "name": "C3H6O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:4]([H:7])([H:8])[O:2][C:6]([H:11])([H:12])[O:3][C:5]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:4]([H:7])([H:8])[O:2][C:6]([H:11])([H:12])[O:3][C:5]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1OCOCO1", + "canonical_isomeric_smiles": "C1OCOCO1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[O][C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[O][C]([H])([H])[O][C]([H])([H])[O]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:4]([H:7])([H:8])[O:2][C:6]([H:11])([H:12])[O:3][C:5]1([H:9])[H:10]", + "molecular_formula": "C3H6O3", + "standard_inchi": "InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2", + "inchi_key": "BGJSXRVXTHVRSN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2", + "fixed_hydrogen_inchi_key": "BGJSXRVXTHVRSN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BGJSXRVXTHVRSN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]1[C:4]([H:7])([H:8])[O:2][C:6]([H:11])([H:12])[O:3][C:5]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=c1cc[nH]c(=O)[nH]1": { + "index": "O=c1cc[nH]c(=O)[nH]1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "N", + "N", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.69388508, + 2.52174166, + 2.17304961, + -4.13886031, + -0.66280584, + -1.72468939, + 1.65356735, + 0.77906434, + 1.06920808, + -1.99671251, + -1.0003836, + -0.90245324, + 3.00648886, + -1.57150843, + 0.61062931, + 1.77230307, + -3.46438826, + -0.69043866, + -0.8381033, + 0.94465384, + 0.35550712, + -0.72694762, + -3.12933018, + -1.46579889, + 4.92650586, + -1.77877122, + 1.24520197, + 2.73704692, + -5.17478769, + -1.15645954, + -1.80973498, + 2.53642495, + 0.78500693, + -1.67498619, + -4.40339198, + -2.56901788 + ], + "name": "C4H4N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]1[C:5]([H:9])=[C:6]([H:10])[N:8]([H:12])[C:4](=[O:2])[N:7]1[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 2.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 7, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]1[C:5]([H:9])=[C:6]([H:10])[N:8]([H:12])[C:4](=[O:2])[N:7]1[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "O=c1cc[nH]c(=O)[nH]1", + "canonical_isomeric_smiles": "O=c1cc[nH]c(=O)[nH]1", + "canonical_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[C](=[O])[N]([H])[C]1=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1=[C]([H])[N]([H])[C](=[O])[N]([H])[C]1=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]1[C:5]([H:9])=[C:6]([H:10])[N:8]([H:12])[C:4](=[O:2])[N:7]1[H:11]", + "molecular_formula": "C4H4N2O2", + "standard_inchi": "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)", + "inchi_key": "ISAKRJDGNUQOIC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H", + "fixed_hydrogen_inchi_key": "ISAKRJDGNUQOIC-JYEHRPOANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ISAKRJDGNUQOIC-JYEHRPOANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]1[C:5]([H:9])=[C:6]([H:10])[N:8]([H:12])[C:4](=[O:2])[N:7]1[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "CN(C)C=O": { + "index": "CN(C)C=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.17205979, + 3.18429519, + 2.46476811, + 0.51626654, + 1.06477448, + 1.97798783, + 0.85938416, + 0.28262517, + -0.50309821, + 0.14338259, + 1.89836759, + -2.61267352, + 1.80206568, + -2.26175758, + -1.0953573, + 0.98121209, + -0.29866327, + 3.49545362, + 1.35063138, + 3.59538716, + -2.70807772, + -1.76896599, + 2.49798168, + -2.45756997, + 0.32195385, + 0.89149394, + -4.42509207, + 3.08523008, + -2.21169968, + -2.6553125, + 2.91317226, + -2.8828645, + 0.45704393, + 0.21742826, + -3.47383891, + -1.58055956 + ], + "name": "C3H7NO", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[C:5]([H:10])([H:11])[H:12])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[C:5]([H:10])([H:11])[H:12])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "CN(C)C=O", + "canonical_isomeric_smiles": "CN(C)C=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([C]([H])([H])[H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[C:5]([H:10])([H:11])[H:12])[H:6]", + "molecular_formula": "C3H7NO", + "standard_inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3", + "inchi_key": "ZMXDDKWLCZADIW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3", + "fixed_hydrogen_inchi_key": "ZMXDDKWLCZADIW-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZMXDDKWLCZADIW-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:2]([N:3]([C:4]([H:7])([H:8])[H:9])[C:5]([H:10])([H:11])[H:12])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CNC=O": { + "index": "NC(=O)CNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.67944689, + 2.11159403, + 1.31201747, + 2.84105655, + -4.03830299, + -0.35200103, + -1.08952871, + 3.3530442, + 0.11481975, + 1.49588544, + -2.25642018, + 0.19353069, + 0.98017527, + -1.76645364, + 2.64240256, + 0.50268963, + 2.1916335, + -1.5616916, + 0.48232636, + -0.55384646, + -2.00181111, + -0.87749368, + 5.38196353, + 0.49014209, + -0.56464717, + -0.67992264, + 2.98971887, + 1.52208153, + -3.16433579, + 3.89095017, + 1.73584592, + 3.26617018, + -2.52601261, + -1.41909959, + -1.27547651, + -2.42038147, + 1.68981129, + -1.00491417, + -3.61179401 + ], + "name": "C3H6N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:7]([C:4](=[O:2])[N:5]([H:9])[H:10])([H:12])[H:13])[H:11])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:7]([C:4](=[O:2])[N:5]([H:9])[H:10])([H:12])[H:13])[H:11])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CNC=O", + "canonical_isomeric_smiles": "NC(=O)CNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:7]([C:4](=[O:2])[N:5]([H:9])[H:10])([H:12])[H:13])[H:11])[H:8]", + "molecular_formula": "C3H6N2O2", + "standard_inchi": "InChI=1S/C3H6N2O2/c4-3(7)1-5-2-6/h2H,1H2,(H2,4,7)(H,5,6)", + "inchi_key": "XDASXSONAZHGKJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6N2O2/c4-3(7)1-5-2-6/h2H,1H2,(H2,4,7)(H,5,6)/f/h5H,4H2", + "fixed_hydrogen_inchi_key": "XDASXSONAZHGKJ-VVICWVDFNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XDASXSONAZHGKJ-VVICWVDFNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:7]([C:4](=[O:2])[N:5]([H:9])[H:10])([H:12])[H:13])[H:11])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCC(=O)O": { + "index": "O=CNCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.8881539, + -1.94404303, + -4.16577366, + -1.53136457, + 0.14918299, + 3.49534684, + -1.21517523, + 4.27486702, + 2.3859485, + 1.59467054, + -3.03791894, + -2.64365485, + -0.99708752, + 1.78674126, + 1.94347692, + 0.09205851, + -1.82288585, + -0.89804082, + 0.20612564, + 0.91962985, + -0.54049324, + -1.72764373, + 4.37194253, + 4.12206216, + 1.43758673, + -5.10144469, + -2.61269853, + -0.70649757, + -2.87862171, + 0.47007371, + 2.20049889, + 1.38498167, + -0.42538762, + -0.60665735, + 1.78264377, + -2.21892554 + ], + "name": "C3H5NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:7]([C:5](=[O:2])[O:3][H:8])([H:11])[H:12])[H:10])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:7]([C:5](=[O:2])[O:3][H:8])([H:11])[H:12])[H:10])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCC(=O)O", + "canonical_isomeric_smiles": "O=CNCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:7]([C:5](=[O:2])[O:3][H:8])([H:11])[H:12])[H:10])[H:9]", + "molecular_formula": "C3H5NO3", + "standard_inchi": "InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)", + "inchi_key": "UGJBHEZMOKVTIM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/f/h4,6H", + "fixed_hydrogen_inchi_key": "UGJBHEZMOKVTIM-CVXXDPDJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UGJBHEZMOKVTIM-CVXXDPDJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:7]([C:5](=[O:2])[O:3][H:8])([H:11])[H:12])[H:10])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CCNC=O": { + "index": "NC(=O)CCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -4.44423576, + 2.46008154, + 0.95701699, + 4.31303862, + -2.06740405, + -0.3726563, + -2.37430685, + 3.42003022, + 0.64323779, + 2.15152298, + -2.08697238, + -1.11218497, + 1.70354527, + -1.72626529, + -3.64827561, + -0.16306142, + 2.34952097, + 1.5551642, + -0.06890877, + -2.34348141, + 0.66264184, + -0.04857624, + -0.21303341, + 2.62391126, + -2.37006811, + 5.18142603, + -0.3885011, + -0.0697227, + -2.02833474, + -4.37487828, + 3.22096849, + -1.88319118, + -4.74072779, + 1.48033958, + 3.29748739, + 1.55697157, + -1.80670664, + -2.19974287, + -0.50270573, + -0.09183059, + -4.13293338, + 1.6945214, + 1.68757624, + -0.31974077, + 3.72516035, + -1.71556978, + -0.47538334, + 3.81227947 + ], + "name": "C4H8N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:7]([C:4](=[O:2])[N:5]([H:10])[H:11])([H:13])[H:14])([H:15])[H:16])[H:12])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:7]([C:4](=[O:2])[N:5]([H:10])[H:11])([H:13])[H:14])([H:15])[H:16])[H:12])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CCNC=O", + "canonical_isomeric_smiles": "NC(=O)CCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:7]([C:4](=[O:2])[N:5]([H:10])[H:11])([H:13])[H:14])([H:15])[H:16])[H:12])[H:9]", + "molecular_formula": "C4H8N2O2", + "standard_inchi": "InChI=1S/C4H8N2O2/c5-4(8)1-2-6-3-7/h3H,1-2H2,(H2,5,8)(H,6,7)", + "inchi_key": "JFSPISSLDZBTHD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8N2O2/c5-4(8)1-2-6-3-7/h3H,1-2H2,(H2,5,8)(H,6,7)/f/h6H,5H2", + "fixed_hydrogen_inchi_key": "JFSPISSLDZBTHD-WQDBGGICNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "JFSPISSLDZBTHD-WQDBGGICNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:8]([C:7]([C:4](=[O:2])[N:5]([H:10])[H:11])([H:13])[H:14])([H:15])[H:16])[H:12])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCNC=O": { + "index": "CNC(=O)CCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 5.02763988, + 4.14911068, + 0.2478169, + -3.00711737, + -0.85351777, + 1.7476545, + 3.50799254, + 3.16050412, + 1.6632658, + -3.06459981, + -1.01587246, + -0.5814523, + -4.31237812, + -3.02616645, + -1.67923022, + 1.54169671, + 1.70310306, + 0.80567054, + -5.9145213, + -4.77327928, + -0.23067338, + -2.02073043, + 1.09737924, + -2.1716002, + 0.90789426, + 1.25533565, + -1.87039861, + 3.73780334, + 3.45061755, + 3.68019836, + -4.51583425, + -3.02480873, + -3.57080854, + 0.29503675, + 1.14285948, + 2.13566805, + -6.83050888, + -6.11648387, + -1.45698554, + -7.4848235, + -3.8143664, + 0.72852729, + -4.76220396, + -5.63635926, + 1.24560634, + -2.8750072, + 2.83992973, + -1.58647658, + -2.56618598, + 0.85201559, + -4.1584613, + 1.7481029, + -0.50589272, + -2.49616981, + 1.65320737, + 2.74517657, + -3.13811965 + ], + "name": "C5H10N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:13])([H:14])[H:15])[H:11])([H:16])[H:17])([H:18])[H:19])[H:12])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 7, + 16, + 1.0 + ], + [ + 8, + 17, + 1.0 + ], + [ + 8, + 18, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:13])([H:14])[H:15])[H:11])([H:16])[H:17])([H:18])[H:19])[H:12])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCNC=O", + "canonical_isomeric_smiles": "CNC(=O)CCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:13])([H:14])[H:15])[H:11])([H:16])[H:17])([H:18])[H:19])[H:12])[H:10]", + "molecular_formula": "C5H10N2O2", + "standard_inchi": "InChI=1S/C5H10N2O2/c1-6-5(9)2-3-7-4-8/h4H,2-3H2,1H3,(H,6,9)(H,7,8)", + "inchi_key": "XKOLAYIEVAYTAP-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10N2O2/c1-6-5(9)2-3-7-4-8/h4H,2-3H2,1H3,(H,6,9)(H,7,8)/f/h6-7H", + "fixed_hydrogen_inchi_key": "XKOLAYIEVAYTAP-ZDKSUBDRNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XKOLAYIEVAYTAP-ZDKSUBDRNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:6]([C:9]([C:8]([C:4](=[O:2])[N:5]([C:7]([H:13])([H:14])[H:15])[H:11])([H:16])[H:17])([H:18])[H:19])[H:12])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCC(=O)O": { + "index": "O=CNCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.25714872, + 5.18583643, + 1.18168357, + 3.35879361, + -1.40949936, + 0.82681082, + 1.78836221, + -4.8778798, + 2.7768772, + -0.72495018, + 4.4050617, + -0.36545996, + 1.63589255, + -2.50889277, + 1.93560498, + -0.65871865, + 1.93204612, + -0.99486103, + -0.84791765, + -1.21106806, + 2.51258116, + -2.13533104, + -0.06757257, + 0.1800283, + 3.27682536, + -5.65766422, + 2.05947917, + 0.64108114, + 5.63032465, + -1.26327438, + 0.92000797, + 1.36263246, + -1.93539976, + -2.16846148, + -2.58454797, + 3.34234216, + -0.50648497, + 0.25351495, + 3.96745015, + -2.56793702, + -1.57313828, + -1.14613258, + -3.94243404, + 0.78101329, + 0.64795078 + ], + "name": "C4H7NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:8]([C:7]([C:5](=[O:2])[O:3][H:9])([H:12])[H:13])([H:14])[H:15])[H:11])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:8]([C:7]([C:5](=[O:2])[O:3][H:9])([H:12])[H:13])([H:14])[H:15])[H:11])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCC(=O)O", + "canonical_isomeric_smiles": "O=CNCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:8]([C:7]([C:5](=[O:2])[O:3][H:9])([H:12])[H:13])([H:14])[H:15])[H:11])[H:10]", + "molecular_formula": "C4H7NO3", + "standard_inchi": "InChI=1S/C4H7NO3/c6-3-5-2-1-4(7)8/h3H,1-2H2,(H,5,6)(H,7,8)", + "inchi_key": "MSEDDDMEHWJQEK-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7NO3/c6-3-5-2-1-4(7)8/h3H,1-2H2,(H,5,6)(H,7,8)/f/h5,7H", + "fixed_hydrogen_inchi_key": "MSEDDDMEHWJQEK-AOTPWWKUNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "MSEDDDMEHWJQEK-AOTPWWKUNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([N:6]([C:8]([C:7]([C:5](=[O:2])[O:3][H:9])([H:12])[H:13])([H:14])[H:15])[H:11])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCNC=O": { + "index": "O=CNCCNC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "N", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.58750626, + 5.22234911, + 1.01666035, + 0.45714764, + -4.21877542, + -1.53825466, + 3.04242147, + 3.16497601, + 0.03650379, + -0.72359697, + -4.29257933, + 0.44266239, + 1.19068717, + 1.45364902, + -0.51140617, + -2.48430265, + -2.49430387, + 1.04715149, + -1.45598713, + 1.97138057, + -0.20976391, + -3.16055909, + -0.46075544, + -0.59093342, + 5.03361907, + 2.76938552, + -0.38330653, + -0.5095912, + -5.82998223, + 1.71798301, + 1.68501185, + -0.30279095, + -1.14266315, + -3.6797566, + -2.92359474, + 2.46187313, + -1.82974755, + 2.66396298, + 1.68541858, + -2.03588139, + 3.34641239, + -1.60083209, + -5.139136, + 0.01893253, + -0.12923921, + -3.19844548, + -1.08576485, + -2.54958742 + ], + "name": "C4H8N2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:7]([C:8]([N:6]([C:4](=[O:2])[H:10])[H:12])([H:15])[H:16])([H:13])[H:14])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 3, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:7]([C:8]([N:6]([C:4](=[O:2])[H:10])[H:12])([H:15])[H:16])([H:13])[H:14])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCNC=O", + "canonical_isomeric_smiles": "O=CNCCNC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:7]([C:8]([N:6]([C:4](=[O:2])[H:10])[H:12])([H:15])[H:16])([H:13])[H:14])[H:11])[H:9]", + "molecular_formula": "C4H8N2O2", + "standard_inchi": "InChI=1S/C4H8N2O2/c7-3-5-1-2-6-4-8/h3-4H,1-2H2,(H,5,7)(H,6,8)", + "inchi_key": "NBNDPGGJEJRDBJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8N2O2/c7-3-5-1-2-6-4-8/h3-4H,1-2H2,(H,5,7)(H,6,8)/f/h5-6H", + "fixed_hydrogen_inchi_key": "NBNDPGGJEJRDBJ-JYEHRPOANA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NBNDPGGJEJRDBJ-JYEHRPOANA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:5]([C:7]([C:8]([N:6]([C:4](=[O:2])[H:10])[H:12])([H:15])[H:16])([H:13])[H:14])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCOC=O": { + "index": "O=CNCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.87331896, + 0.97999471, + -0.0619112, + 3.84784195, + -3.50895242, + -2.28326213, + -0.83350965, + 1.56266523, + 3.02096377, + -3.12461116, + 0.84677096, + 2.12950458, + 1.75612667, + -2.68977182, + -2.82925991, + 0.96288602, + -0.38334437, + -2.0274314, + 0.72363104, + 2.99800125, + 1.25592586, + 2.39336426, + 1.1739789, + -0.24914542, + -4.46983983, + 0.19423088, + 3.5557175, + 0.56207044, + -3.86077712, + -3.98702321, + -0.93285236, + 0.01495761, + -2.12293157, + -0.42529943, + 4.22722991, + 0.11352278, + 1.88072073, + 4.27035346, + 2.3194601, + 3.7583595, + 2.32884835, + -1.30137355, + 3.485488, + -0.0331132, + 0.99558191 + ], + "name": "C4H7NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([N:6]([C:5](=[O:2])[H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([N:6]([C:5](=[O:2])[H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCOC=O", + "canonical_isomeric_smiles": "O=CNCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([N:6]([C:5](=[O:2])[H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]", + "molecular_formula": "C4H7NO3", + "standard_inchi": "InChI=1S/C4H7NO3/c6-3-5-1-2-8-4-7/h3-4H,1-2H2,(H,5,6)", + "inchi_key": "AZVWNUMHSSZYQQ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7NO3/c6-3-5-1-2-8-4-7/h3-4H,1-2H2,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "AZVWNUMHSSZYQQ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AZVWNUMHSSZYQQ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([N:6]([C:5](=[O:2])[H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCOC=O": { + "index": "O=CNCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.74978196, + -0.92080775, + 1.30693666, + -3.59969911, + 2.38752293, + 2.6273897, + 1.36246801, + -1.79448885, + -1.34412899, + 3.68385386, + -2.21449374, + -0.27094395, + -4.22466901, + 0.83976458, + 1.01534296, + -2.57781164, + -0.05052731, + -0.73492059, + 0.06797281, + 0.49103614, + -0.6491106, + 4.64116663, + -3.9152774, + -0.87446128, + -6.15072715, + 0.09802439, + 0.94250203, + -3.15253779, + -1.53718878, + -1.77643413, + 0.71414486, + 1.0258026, + 1.26555178, + 0.58182496, + 2.04253752, + -1.88039735 + ], + "name": "C3H5NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([N:6]([C:5](=[O:2])[H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([N:6]([C:5](=[O:2])[H:9])[H:10])([H:11])[H:12])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCOC=O", + "canonical_isomeric_smiles": "O=CNCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([N:6]([C:5](=[O:2])[H:9])[H:10])([H:11])[H:12])[H:8]", + "molecular_formula": "C3H5NO3", + "standard_inchi": "InChI=1S/C3H5NO3/c5-1-4-2-7-3-6/h1,3H,2H2,(H,4,5)", + "inchi_key": "CJQAKKGMGXXMQO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5NO3/c5-1-4-2-7-3-6/h1,3H,2H2,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "CJQAKKGMGXXMQO-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CJQAKKGMGXXMQO-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([N:6]([C:5](=[O:2])[H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)COC=O": { + "index": "NC(=O)COC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.91817738, + 2.87210298, + -0.23311332, + -3.01199588, + -2.86905707, + 1.56753495, + 0.71498884, + 0.31768819, + -3.0235213, + 2.63743101, + 1.8383603, + -2.28293728, + -1.30920392, + -1.44405656, + 1.00589276, + 0.73903825, + -1.32913314, + 2.53705278, + -1.45436956, + 0.2548228, + -1.32760556, + 4.1550723, + 2.10635509, + -3.67228903, + 0.64375006, + -2.2265891, + 4.22758765, + 2.20798966, + -0.07666759, + 2.24295089, + -1.77524435, + 2.21614702, + -0.72432511, + -3.19964799, + -0.30510281, + -2.35027383 + ], + "name": "C3H5NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)COC=O", + "canonical_isomeric_smiles": "NC(=O)COC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12])[H:8]", + "molecular_formula": "C3H5NO3", + "standard_inchi": "InChI=1S/C3H5NO3/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6)", + "inchi_key": "QBXDKIDZEWWLPM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H5NO3/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6)/f/h4H2", + "fixed_hydrogen_inchi_key": "QBXDKIDZEWWLPM-LGEMBHMGNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QBXDKIDZEWWLPM-LGEMBHMGNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:5](=[O:2])[N:6]([H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCC(=O)O": { + "index": "O=COCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.41498645, + -2.48843191, + 2.56467304, + -1.97521719, + 2.62443479, + -0.68385613, + 2.15811807, + 3.38235265, + -1.40328848, + -1.32698404, + -2.5881609, + -0.82635515, + -0.47265985, + -3.25600654, + 1.49039239, + 0.10351128, + 1.91350819, + -1.31881879, + 0.38220951, + -0.79752991, + -2.16620402, + 1.6352102, + 5.09564977, + -0.88617412, + -1.78027706, + -4.6025508, + 2.42508043, + -0.1663544, + -0.96068927, + -4.17450524, + 2.35127968, + -1.40186824, + -1.90471218 + ], + "name": "C3H4O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:6](=[O:2])[O:3][H:8])([H:10])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 6, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:6](=[O:2])[O:3][H:8])([H:10])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCC(=O)O", + "canonical_isomeric_smiles": "O=COCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:6](=[O:2])[O:3][H:8])([H:10])[H:11])[H:9]", + "molecular_formula": "C3H4O4", + "standard_inchi": "InChI=1S/C3H4O4/c4-2-7-1-3(5)6/h2H,1H2,(H,5,6)", + "inchi_key": "QPSGXYRAHOXLLI-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H4O4/c4-2-7-1-3(5)6/h2H,1H2,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "QPSGXYRAHOXLLI-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QPSGXYRAHOXLLI-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:6](=[O:2])[O:3][H:8])([H:10])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "NC(=O)CCOC=O": { + "index": "NC(=O)CCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.21015701, + -0.07406481, + 5.50150234, + -0.97878668, + -1.61804227, + -4.07038365, + 2.94638537, + 2.02315009, + 1.6904496, + 2.9730257, + 1.72536949, + 4.24819967, + -2.0055574, + -1.31779943, + -2.03505035, + -4.12430227, + -2.67832143, + -1.52850789, + 1.93186793, + 0.03665123, + 0.13141332, + -0.88964343, + 0.33431663, + -0.02344376, + 3.84071837, + 3.2983218, + 5.18426132, + -4.72729702, + -3.93909325, + -2.85479887, + -4.79576197, + -2.63014884, + 0.26233883, + 2.30014813, + -1.84691222, + 0.95143022, + 2.7250027, + 0.15563659, + -1.81521632, + -1.77385903, + -0.12296477, + 1.7825647, + -1.39474342, + 2.28825282, + -0.57974034 + ], + "name": "C4H7NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([C:5](=[O:2])[N:6]([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([C:5](=[O:2])[N:6]([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "NC(=O)CCOC=O", + "canonical_isomeric_smiles": "NC(=O)CCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([C:5](=[O:2])[N:6]([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]", + "molecular_formula": "C4H7NO3", + "standard_inchi": "InChI=1S/C4H7NO3/c5-4(7)1-2-8-3-6/h3H,1-2H2,(H2,5,7)", + "inchi_key": "ZOWFFZMKODDJPO-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H7NO3/c5-4(7)1-2-8-3-6/h3H,1-2H2,(H2,5,7)/f/h5H2", + "fixed_hydrogen_inchi_key": "ZOWFFZMKODDJPO-GLFQYTTQNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZOWFFZMKODDJPO-GLFQYTTQNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:7]([C:8]([C:5](=[O:2])[N:6]([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "CNC(=O)CCOC=O": { + "index": "CNC(=O)CCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.60640837, + -4.80203041, + 2.48825056, + -3.24598843, + 0.99317396, + 1.16518042, + 3.32617748, + -1.13696138, + 0.56455683, + 4.40623132, + -3.48732555, + 0.60707124, + -1.24382972, + 1.87454093, + 0.45678236, + -0.98108762, + 2.69910916, + -1.98357189, + -2.69632479, + 1.80870379, + -3.96355023, + 2.05424428, + -0.45765152, + 2.85244094, + 0.84103878, + 2.12111204, + 2.4003074, + 5.13960682, + -4.22077224, + -1.20550889, + 0.74188564, + 3.43656233, + -2.4110822, + -1.91471249, + 2.41637431, + -5.77813792, + -4.62044558, + 2.60251011, + -3.60780939, + -2.87912451, + -0.30880205, + -3.92180941, + 3.35664519, + -0.27793428, + 4.39771059, + 0.61568601, + -1.83032639, + 3.32682559, + 0.01817826, + 2.87823379, + 4.10574744, + 2.28655156, + 3.41663041, + 1.71194153 + ], + "name": "C5H9NO3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:8]([C:9]([C:5](=[O:2])[N:6]([C:7]([H:12])([H:13])[H:14])[H:11])([H:17])[H:18])([H:15])[H:16])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 2.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 7, + 15, + 1.0 + ], + [ + 8, + 16, + 1.0 + ], + [ + 8, + 17, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:8]([C:9]([C:5](=[O:2])[N:6]([C:7]([H:12])([H:13])[H:14])[H:11])([H:17])[H:18])([H:15])[H:16])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "CNC(=O)CCOC=O", + "canonical_isomeric_smiles": "CNC(=O)CCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:8]([C:9]([C:5](=[O:2])[N:6]([C:7]([H:12])([H:13])[H:14])[H:11])([H:17])[H:18])([H:15])[H:16])[H:10]", + "molecular_formula": "C5H9NO3", + "standard_inchi": "InChI=1S/C5H9NO3/c1-6-5(8)2-3-9-4-7/h4H,2-3H2,1H3,(H,6,8)", + "inchi_key": "SCJIAPAMVMBNLS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H9NO3/c1-6-5(8)2-3-9-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H", + "fixed_hydrogen_inchi_key": "SCJIAPAMVMBNLS-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SCJIAPAMVMBNLS-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:8]([C:9]([C:5](=[O:2])[N:6]([C:7]([H:12])([H:13])[H:14])[H:11])([H:17])[H:18])([H:15])[H:16])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCC(=O)O": { + "index": "O=COCCC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.95759504, + -4.98227847, + -1.31827881, + -0.73681328, + 4.43837416, + 2.86941165, + 2.45096429, + 1.66322931, + 3.2874659, + 0.47550037, + -1.6810342, + -3.73941021, + -0.67415571, + -3.93919462, + -3.37990349, + 0.44800342, + 2.66521257, + 2.11191144, + 1.45959961, + -0.49281203, + -1.47928362, + -0.50181241, + 1.27246732, + -0.28489854, + 2.66169155, + 2.72209218, + 4.78628519, + -1.32403859, + -4.97430066, + -5.05805893, + 3.17097255, + 0.51399951, + -2.01574266, + 2.0044468, + -1.87891877, + -0.09310311, + -2.20682883, + 0.21689753, + 0.14208002, + -1.02171469, + 2.69744079, + -1.7358146 + ], + "name": "C4H6O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:8]([C:6](=[O:2])[O:3][H:9])([H:13])[H:14])([H:11])[H:12])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 7, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:8]([C:6](=[O:2])[O:3][H:9])([H:13])[H:14])([H:11])[H:12])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCC(=O)O", + "canonical_isomeric_smiles": "O=COCCC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:8]([C:6](=[O:2])[O:3][H:9])([H:13])[H:14])([H:11])[H:12])[H:10]", + "molecular_formula": "C4H6O4", + "standard_inchi": "InChI=1S/C4H6O4/c5-3-8-2-1-4(6)7/h3H,1-2H2,(H,6,7)", + "inchi_key": "ONCNTKXLLHJVSF-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6O4/c5-3-8-2-1-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H", + "fixed_hydrogen_inchi_key": "ONCNTKXLLHJVSF-BRMMOCHJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ONCNTKXLLHJVSF-BRMMOCHJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:4][C:7]([C:8]([C:6](=[O:2])[O:3][H:9])([H:13])[H:14])([H:11])[H:12])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCCOC=O": { + "index": "O=COCCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -5.65511909, + -1.8399193, + -3.89210898, + 6.19649404, + 1.86407565, + -0.27148728, + -3.12873095, + -1.89123726, + -0.38091131, + 3.62780619, + 0.37556094, + 2.94408376, + -4.90154877, + -2.82929663, + -1.90794237, + 5.65110788, + 1.63222657, + 1.96507451, + -2.3067198, + 0.66606509, + -0.88116281, + 1.81702797, + -0.47046453, + 1.09830309, + -0.39435698, + 1.37730448, + 1.09991413, + -5.74498226, + -4.63048824, + -1.32752199, + 6.85171967, + 2.47914751, + 3.35740616, + -1.49943991, + 0.81611537, + -2.72453796, + -3.91695703, + 1.92433368, + -0.88958154, + 2.64417749, + -0.7035523, + -0.76399381, + 1.16929311, + -2.39037106, + 1.55023332, + 0.28434166, + 3.26449145, + 0.77034741, + -1.27732555, + 1.32849731, + 3.01647183 + ], + "name": "C5H8O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:9]([C:8]([O:4][C:6](=[O:2])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 6, + 8, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 6, + 12, + 1.0 + ], + [ + 7, + 8, + 1.0 + ], + [ + 7, + 13, + 1.0 + ], + [ + 7, + 14, + 1.0 + ], + [ + 8, + 15, + 1.0 + ], + [ + 8, + 16, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:9]([C:8]([O:4][C:6](=[O:2])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCCOC=O", + "canonical_isomeric_smiles": "O=COCCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:9]([C:8]([O:4][C:6](=[O:2])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:10]", + "molecular_formula": "C5H8O4", + "standard_inchi": "InChI=1S/C5H8O4/c6-4-8-2-1-3-9-5-7/h4-5H,1-3H2", + "inchi_key": "AIUGKPMSYJIEKV-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H8O4/c6-4-8-2-1-3-9-5-7/h4-5H,1-3H2", + "fixed_hydrogen_inchi_key": "AIUGKPMSYJIEKV-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AIUGKPMSYJIEKV-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:9]([C:8]([O:4][C:6](=[O:2])[H:11])([H:14])[H:15])([H:16])[H:17])([H:12])[H:13])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCOC=O": { + "index": "O=COCCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.67148938, + -4.3443939, + -2.34016449, + 2.29806594, + 2.39944145, + 4.28493537, + -1.51272065, + -0.25626145, + -3.68780425, + 0.70796742, + 2.54157604, + 0.23852828, + -0.37948567, + -2.58916359, + -3.80604617, + 2.25733209, + 3.21849455, + 2.14797673, + -2.85092891, + 0.25356153, + -1.40681298, + -1.09740109, + 0.58785236, + 0.83424922, + 0.91258523, + -2.90861679, + -5.38926011, + 3.64894467, + 4.61157118, + 1.66198918, + -4.21449163, + -1.24548875, + -0.98695564, + -3.96400212, + 2.00723546, + -1.66371939, + -0.12197002, + -1.26944596, + 1.30554008, + -2.24340279, + 1.18283731, + 2.51594471 + ], + "name": "C4H6O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:8]([O:4][C:6](=[O:2])[H:10])([H:13])[H:14])([H:11])[H:12])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 5, + 9, + 1.0 + ], + [ + 6, + 7, + 1.0 + ], + [ + 6, + 10, + 1.0 + ], + [ + 6, + 11, + 1.0 + ], + [ + 7, + 12, + 1.0 + ], + [ + 7, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:8]([O:4][C:6](=[O:2])[H:10])([H:13])[H:14])([H:11])[H:12])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCOC=O", + "canonical_isomeric_smiles": "O=COCCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:8]([O:4][C:6](=[O:2])[H:10])([H:13])[H:14])([H:11])[H:12])[H:9]", + "molecular_formula": "C4H6O4", + "standard_inchi": "InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2", + "inchi_key": "IKCQWKJZLSDDSS-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2", + "fixed_hydrogen_inchi_key": "IKCQWKJZLSDDSS-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "IKCQWKJZLSDDSS-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([C:8]([O:4][C:6](=[O:2])[H:10])([H:13])[H:14])([H:11])[H:12])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCOC=O": { + "index": "O=COCOC=O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.61880885, + -1.23844728, + -4.70923104, + 2.1494793, + 3.92402835, + 2.64553476, + -1.44358439, + -2.03814358, + -0.52282333, + 0.13675233, + 0.07742022, + 2.83370769, + -1.53661861, + -2.50128575, + -2.98527176, + 1.3024392, + 2.11846779, + 3.80336362, + 0.10160649, + 0.09570465, + 0.11626969, + -2.50751477, + -4.24710845, + -3.47445053, + 1.61362703, + 2.07681573, + 5.83085944, + 2.03499561, + -0.02603074, + -0.70798995, + -0.87607868, + 1.81245842, + -0.64307475 + ], + "name": "C3H4O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([O:4][C:6](=[O:2])[H:9])([H:10])[H:11])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 5, + 8, + 1.0 + ], + [ + 6, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([O:4][C:6](=[O:2])[H:9])([H:10])[H:11])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCOC=O", + "canonical_isomeric_smiles": "O=COCOC=O", + "canonical_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C](=[O])[O][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([O:4][C:6](=[O:2])[H:9])([H:10])[H:11])[H:8]", + "molecular_formula": "C3H4O4", + "standard_inchi": "InChI=1S/C3H4O4/c4-1-6-3-7-2-5/h1-2H,3H2", + "inchi_key": "PRJDJMAAFPHJFM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H4O4/c4-1-6-3-7-2-5/h1-2H,3H2", + "fixed_hydrogen_inchi_key": "PRJDJMAAFPHJFM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "PRJDJMAAFPHJFM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][C:7]([O:4][C:6](=[O:2])[H:9])([H:10])[H:11])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C(O)CC(=O)O": { + "index": "O=C(O)CC(=O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.3722925, + 0.40617139, + 4.17854664, + -0.66026786, + 0.91894108, + -3.31677166, + 2.10626227, + 2.58004589, + 0.54578214, + -4.33406514, + -0.7963582, + -1.84756731, + 1.11823422, + 0.67713911, + 1.89385312, + -1.82519771, + -0.32338996, + -1.75105612, + -0.39350914, + -1.34320842, + 0.52449154, + 1.68840468, + 2.40011254, + -1.22439746, + -4.90055352, + -0.05897221, + -3.4261831, + -1.64653602, + -2.27514622, + 1.89898259, + 0.94729184, + -2.70517418, + -0.26931531 + ], + "name": "C3H4O4", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][H:8])[C:7]([C:6](=[O:2])[O:4][H:9])([H:10])[H:11]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 5, + 2.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 6, + 9, + 1.0 + ], + [ + 6, + 10, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][H:8])[C:7]([C:6](=[O:2])[O:4][H:9])([H:10])[H:11]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C(O)CC(=O)O", + "canonical_isomeric_smiles": "O=C(O)CC(=O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C](=[O])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][H:8])[C:7]([C:6](=[O:2])[O:4][H:9])([H:10])[H:11]", + "molecular_formula": "C3H4O4", + "standard_inchi": "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)", + "inchi_key": "OFOBLEOULBTSOW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H", + "fixed_hydrogen_inchi_key": "OFOBLEOULBTSOW-CVXXDPDJNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "OFOBLEOULBTSOW-CVXXDPDJNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:5]([O:3][H:8])[C:7]([C:6](=[O:2])[O:4][H:9])([H:10])[H:11]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C(O)CCS": { + "index": "O=C(O)CCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.15600719, + 0.55673231, + 2.93623953, + -3.76937512, + -2.21228336, + 0.97981708, + 3.56902302, + 1.38286073, + -0.53439155, + -2.09403469, + -0.29637087, + 1.01292826, + 0.62794987, + 3.05949896, + -1.22807278, + -1.55438915, + 1.07259731, + -1.44560002, + -3.93627959, + -2.71414522, + 2.73706156, + 2.94198196, + 0.6130524, + 1.88202449, + 0.82201127, + 4.04884801, + -3.01402109, + 0.27608344, + 4.47438538, + 0.29205188, + -3.30463215, + 2.02119607, + -2.02269887, + -1.18605837, + -0.24919867, + -2.93593474 + ], + "name": "C3H6O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([S:3][H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([S:3][H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C(O)CCS", + "canonical_isomeric_smiles": "O=C(O)CCS", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([S:3][H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H6O2S", + "standard_inchi": "InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)", + "inchi_key": "DKIDEFUBRARXTE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "DKIDEFUBRARXTE-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DKIDEFUBRARXTE-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([S:3][H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C(O)CS": { + "index": "O=C(O)CS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.87805292, + 2.96679442, + -1.26914826, + -1.24629838, + 2.6950128, + 3.03118666, + 1.47711559, + -2.23707285, + -1.92412192, + -0.90621153, + 1.7067981, + 0.68729041, + -0.49380576, + -1.13322568, + 0.651011, + -1.5725742, + 4.48052407, + 2.75520346, + -0.21420155, + -1.83883337, + -3.83102668, + 0.42473565, + -1.7018421, + 2.40134388, + -2.33729857, + -2.03535312, + 0.46721246 + ], + "name": "C2H4O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([S:3][H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([S:3][H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C(O)CS", + "canonical_isomeric_smiles": "O=C(O)CS", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([S:3][H:7])([H:8])[H:9]", + "molecular_formula": "C2H4O2S", + "standard_inchi": "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)", + "inchi_key": "CWERGRDVMFNCDR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H", + "fixed_hydrogen_inchi_key": "CWERGRDVMFNCDR-TULZNQERNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "CWERGRDVMFNCDR-TULZNQERNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([S:3][H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "OC1CCCC1": { + "index": "OC1CCCC1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 3.55650416, + -1.07474393, + 2.47768301, + -2.67209308, + 0.06782734, + -0.58118118, + -0.77987741, + 1.01269127, + -2.60129251, + -0.9591403, + -1.20487778, + 1.38608664, + 1.87151101, + 0.89930471, + -1.41479891, + 1.49758163, + 0.30835606, + 1.38888115, + 5.02223963, + 0.02631955, + 2.44373281, + -4.09445947, + -1.28842565, + -1.28256675, + -3.67077407, + 1.77255797, + 0.21559258, + -1.18058627, + 2.8901568, + -3.18930594, + -0.82733644, + -0.21507531, + -4.25141161, + -1.88259601, + -1.22568962, + 3.2336036, + -0.57254625, + -3.17882151, + 0.88297367, + 2.90062907, + 2.70028936, + -1.62038082, + 2.94094323, + -0.632965, + -2.26587917, + 1.23869891, + 2.04622051, + 2.43262663 + ], + "name": "C5H10O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:6]1([H:16])[C:4]([H:12])([H:13])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[C:5]1([H:14])[H:15])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 5, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 2, + 10, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 3, + 12, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 4, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:6]1([H:16])[C:4]([H:12])([H:13])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[C:5]1([H:14])[H:15])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "OC1CCCC1", + "canonical_isomeric_smiles": "OC1CCCC1", + "canonical_explicit_hydrogen_smiles": "[H][O][C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]1([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:6]1([H:16])[C:4]([H:12])([H:13])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[C:5]1([H:14])[H:15])[H:7]", + "molecular_formula": "C5H10O", + "standard_inchi": "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2", + "inchi_key": "XCIXKGXIYUWCLL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2", + "fixed_hydrogen_inchi_key": "XCIXKGXIYUWCLL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "XCIXKGXIYUWCLL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:6]1([H:16])[C:4]([H:12])([H:13])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[C:5]1([H:14])[H:15])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "Oc1ccccc1": { + "index": "Oc1ccccc1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 4.50354516, + 0.29746401, + -1.20686221, + -2.9008647, + 0.02697999, + 1.15439232, + -1.98650134, + 2.24120413, + 0.0273276, + -1.35837525, + -2.04263304, + 1.41094111, + 0.50486723, + 2.291761, + -0.84846405, + 1.11868814, + -1.98198056, + 0.59351932, + 2.06159246, + 0.19468903, + -0.49137079, + 5.28773817, + -1.30366041, + -1.34250275, + -4.87724138, + -0.02203459, + 1.77122784, + -3.2218804, + 3.86623188, + -0.0946102, + -2.12801327, + -3.77434261, + 2.23375413, + 1.2461515, + 3.96382551, + -1.77330711, + 2.28020743, + -3.68137, + 0.73335968 + ], + "name": "C6H6O", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:7]1[c:5]([H:12])[c:3]([H:10])[c:2]([H:9])[c:4]([H:11])[c:6]1[H:13])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 6, + 1.0 + ], + [ + 0, + 7, + 1.0 + ], + [ + 1, + 2, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 8, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 2.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 6, + 2.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:7]1[c:5]([H:12])[c:3]([H:10])[c:2]([H:9])[c:4]([H:11])[c:6]1[H:13])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "Oc1ccccc1", + "canonical_isomeric_smiles": "Oc1ccccc1", + "canonical_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][c]1[c]([H])[c]([H])[c]([H])[c]([H])[c]1[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:7]1[c:5]([H:12])[c:3]([H:10])[c:2]([H:9])[c:4]([H:11])[c:6]1[H:13])[H:8]", + "molecular_formula": "C6H6O", + "standard_inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", + "inchi_key": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", + "fixed_hydrogen_inchi_key": "ISWSIDIOOBJBQZ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ISWSIDIOOBJBQZ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([c:7]1[c:5]([H:12])[c:3]([H:10])[c:2]([H:9])[c:4]([H:11])[c:6]1[H:13])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CO": { + "index": "O=CO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "H", + "H" + ], + "geometry": [ + -0.88925399, + 0.67892625, + 1.92191267, + 1.17926178, + 0.26628238, + -1.78254736, + -0.84082229, + 0.09028866, + -0.29001823, + 2.5215495, + 0.91286941, + -0.68943422, + -2.54669469, + -0.66109579, + -1.262122 + ], + "name": "CH2O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:4])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:4])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CO", + "canonical_isomeric_smiles": "O=CO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:4])[H:5]", + "molecular_formula": "CH2O2", + "standard_inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)", + "inchi_key": "BDAGIHXWWSANSR-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H", + "fixed_hydrogen_inchi_key": "BDAGIHXWWSANSR-QEZKKOIZNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BDAGIHXWWSANSR-QEZKKOIZNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([O:2][H:4])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C(O)CO": { + "index": "O=C(O)CO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.97460625, + -2.01274, + 0.18557825, + -2.25337066, + -2.01844256, + 1.0592776, + 2.21441264, + 2.66465795, + -1.53295106, + -0.0327603, + -0.91006673, + 0.32126491, + -0.11239876, + 1.93328715, + -0.43285677, + -1.8530348, + -3.78081921, + 1.37302013, + 3.57022395, + 1.54065753, + -0.90968456, + -0.44683087, + 3.01847293, + 1.32440691, + -1.6451899, + 2.34327506, + -1.74539298 + ], + "name": "C2H4O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([O:3][H:7])([H:8])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([O:3][H:7])([H:8])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C(O)CO", + "canonical_isomeric_smiles": "O=C(O)CO", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([O:3][H:7])([H:8])[H:9]", + "molecular_formula": "C2H4O3", + "standard_inchi": "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)", + "inchi_key": "AEMRFAOFKBGASW-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "AEMRFAOFKBGASW-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AEMRFAOFKBGASW-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:6])[C:5]([O:3][H:7])([H:8])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "O=C(O)CCO": { + "index": "O=C(O)CCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.93278838, + 0.72399852, + -2.2558989, + 0.62089353, + -3.29190018, + -1.87392965, + -1.63061103, + 3.42427099, + 2.29563209, + -0.41756936, + -1.16538147, + -0.95607174, + -0.16530152, + 1.35731782, + 3.21051223, + -0.94248266, + -1.12249278, + 1.93351512, + 0.80970985, + -3.16435899, + -3.66414676, + -1.57805081, + 3.50656588, + 0.45466347, + -0.45077267, + 1.20481831, + 5.22761779, + 1.80506564, + 1.82219291, + 2.97832907, + 0.09492313, + -2.63979435, + 2.81583679, + -2.95832641, + -1.4845327, + 2.26325902 + ], + "name": "C3H6O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([O:3][H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([O:3][H:8])([H:9])[H:10])([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "O=C(O)CCO", + "canonical_isomeric_smiles": "O=C(O)CCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C](=[O])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([O:3][H:8])([H:9])[H:10])([H:11])[H:12]", + "molecular_formula": "C3H6O3", + "standard_inchi": "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)", + "inchi_key": "ALRHLSYJTWAHJZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H", + "fixed_hydrogen_inchi_key": "ALRHLSYJTWAHJZ-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ALRHLSYJTWAHJZ-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][H:7])[C:6]([C:5]([O:3][H:8])([H:9])[H:10])([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "OCCCCO": { + "index": "OCCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.80058609, + -1.19881569, + 2.67515972, + 1.84116224, + -0.56531707, + -2.69483641, + -0.86028148, + -1.42087666, + 2.23369983, + 0.67100701, + 1.91829861, + -2.62915809, + -1.96268481, + 1.18126411, + 1.44089565, + -1.90702055, + 1.92298204, + -1.38615039, + 2.05670877, + 0.32809642, + 3.65477766, + 2.25585002, + -1.08318367, + -0.96636277, + -1.87610027, + -1.96889671, + 3.87142082, + -1.19644593, + -2.85245355, + 0.7637495, + 1.96508239, + 3.2623259, + -1.66759566, + 0.57506694, + 2.59158978, + -4.55722048, + -0.86216222, + 2.69389251, + 2.41544326, + -3.91068723, + 1.30295924, + 2.1314176, + -2.6729552, + 3.81701876, + -1.69885566, + -3.16414385, + 0.57959774, + -2.4087299 + ], + "name": "C4H10O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:6]([C:4]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])([H:9])[H:10])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 6, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 2, + 9, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 3, + 11, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 12, + 1.0 + ], + [ + 4, + 13, + 1.0 + ], + [ + 5, + 14, + 1.0 + ], + [ + 5, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:6]([C:4]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])([H:9])[H:10])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "OCCCCO", + "canonical_isomeric_smiles": "OCCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:6]([C:4]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])([H:9])[H:10])[H:7]", + "molecular_formula": "C4H10O2", + "standard_inchi": "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2", + "inchi_key": "WERYXYBDKMZEQL-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2", + "fixed_hydrogen_inchi_key": "WERYXYBDKMZEQL-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WERYXYBDKMZEQL-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:6]([C:4]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])([H:9])[H:10])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCCO": { + "index": "O=CNCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.1572974, + 1.4003775, + -4.13454363, + -2.84017213, + 1.26072418, + 0.20845607, + 2.37354272, + 1.68594155, + -3.47383418, + 3.39044919, + 0.40598653, + -1.42397562, + -0.80787799, + 1.47197385, + 1.98830487, + 2.06767595, + -1.72294657, + -0.26827055, + 0.76690659, + -0.97031879, + 2.16820985, + -2.08388276, + 1.21360677, + -1.4999087, + 3.4265904, + 3.18338667, + -4.36616698, + 5.21580223, + 0.76792257, + -0.98913043, + -1.54526121, + 2.0072269, + 3.85254475, + 0.32893339, + 3.06982479, + 1.30713299, + 3.44190895, + -3.3131549, + 0.21476343, + 0.67469118, + -2.46113334, + -1.61640532, + 2.14245237, + -0.56369223, + 3.62153143, + -0.41990735, + -2.54981494, + 2.87630342 + ], + "name": "C4H9NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:7]([C:5]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:10])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ], + [ + 6, + 15, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:7]([C:5]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:10])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCCO", + "canonical_isomeric_smiles": "O=CNCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:7]([C:5]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:10])[H:9]", + "molecular_formula": "C4H9NO2", + "standard_inchi": "InChI=1S/C4H9NO2/c6-3-1-2-5-4-7/h4,6H,1-3H2,(H,5,7)", + "inchi_key": "WYRFKDCNTSFHBX-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H9NO2/c6-3-1-2-5-4-7/h4,6H,1-3H2,(H,5,7)/f/h5H", + "fixed_hydrogen_inchi_key": "WYRFKDCNTSFHBX-JSWHHWTPNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "WYRFKDCNTSFHBX-JSWHHWTPNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:7]([C:5]([O:2][H:8])([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])[H:10])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "OCCCO": { + "index": "OCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.55624946, + -2.91799716, + -0.63551374, + 3.20253238, + -0.19922304, + -1.56986608, + -2.38683315, + -0.40226693, + -0.18233695, + 1.87963897, + 1.94952482, + -0.59216988, + -0.33752834, + 1.24175823, + 1.10459361, + 0.05590412, + -2.8767828, + -1.45856617, + 4.11329679, + -1.02734978, + -0.22146408, + -4.02037216, + -0.53123018, + 1.07728749, + -3.00256438, + 0.54543691, + -1.90063316, + 1.20234617, + 3.06879327, + -2.20472298, + 3.04478616, + 3.30755033, + 0.3851761, + -1.30704783, + 2.96454124, + 1.6811536, + 0.29433575, + 0.34792497, + 2.9012114 + ], + "name": "C3H8O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "OCCCO", + "canonical_isomeric_smiles": "OCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]", + "molecular_formula": "C3H8O2", + "standard_inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2", + "inchi_key": "YPFDHNVEDLHUCE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2", + "fixed_hydrogen_inchi_key": "YPFDHNVEDLHUCE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "YPFDHNVEDLHUCE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCCO": { + "index": "O=COCCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.50757226, + -0.7406775, + 3.41495911, + 2.12261641, + -3.10917929, + -1.19751373, + -0.65647308, + 2.38461173, + 1.2845531, + -0.16414691, + 0.82866673, + 3.25014021, + 0.02906071, + -1.85310982, + -2.40964924, + 1.24712828, + 2.44820177, + -0.65455488, + 0.61841361, + 0.90410184, + -2.99438517, + 2.39381188, + -2.37301491, + 0.47523973, + -1.41904767, + 0.9040578, + 4.91768462, + -0.46940567, + -2.92767871, + -4.10823986, + -1.61510459, + -1.95436548, + -1.08766908, + 1.37756952, + 4.46409852, + -1.10601497, + 3.11243381, + 2.04199574, + 0.03610722, + 2.15561641, + 1.09526494, + -4.40761359, + -1.01836894, + 1.80475408, + -3.88988148 + ], + "name": "C4H8O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:7]([C:5]([O:2][H:8])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 7, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:7]([C:5]([O:2][H:8])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCCO", + "canonical_isomeric_smiles": "O=COCCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:7]([C:5]([O:2][H:8])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]", + "molecular_formula": "C4H8O3", + "standard_inchi": "InChI=1S/C4H8O3/c5-2-1-3-7-4-6/h4-5H,1-3H2", + "inchi_key": "LTOJYXRLLZAAJA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O3/c5-2-1-3-7-4-6/h4-5H,1-3H2", + "fixed_hydrogen_inchi_key": "LTOJYXRLLZAAJA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LTOJYXRLLZAAJA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:7]([C:5]([O:2][H:8])([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "OCCCS": { + "index": "OCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.31187677, + 5.16087709, + 0.4379719, + 2.71187019, + -3.04986967, + -0.00133274, + -2.08757273, + 3.21566512, + -0.15011732, + 1.33450151, + 0.05265492, + -1.01238749, + -1.05215503, + 0.62979243, + 0.44836625, + 0.00340793, + 5.1901076, + 2.25066626, + 2.87937209, + -2.54200113, + 2.48392487, + -3.82726597, + 3.67951105, + 0.90995111, + -2.56045458, + 3.28355877, + -2.18082761, + 0.92897958, + -0.06830491, + -3.05269571, + 2.74284139, + 1.52972391, + -0.68781333, + -0.64409996, + 0.58792045, + 2.48720237, + -2.50338169, + -0.8177294, + 0.02273917 + ], + "name": "C3H8OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "OCCCS", + "canonical_isomeric_smiles": "OCCCS", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]", + "molecular_formula": "C3H8OS", + "standard_inchi": "InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2", + "inchi_key": "SHLSSLVZXJBVHE-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2", + "fixed_hydrogen_inchi_key": "SHLSSLVZXJBVHE-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "SHLSSLVZXJBVHE-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCO": { + "index": "O=CNCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.37305764, + -1.37099065, + 4.67679534, + -0.82450493, + 1.33860868, + -3.88989184, + 0.48879029, + -2.5244598, + 2.90494867, + -0.2193015, + -1.25602037, + 0.75041475, + -1.35062316, + 2.60972537, + -1.57857006, + 0.19982467, + 1.46324711, + 0.55037078, + 0.91955827, + 1.68765081, + -4.39014187, + 0.08091269, + -4.53031794, + 2.96403168, + -0.7620038, + -2.17532442, + -0.86257825, + -3.4017696, + 2.51731775, + -1.09712671, + -0.80257416, + 4.60343792, + -1.75015953, + -0.31923168, + 2.4631876, + 2.30868327, + 2.17288268, + 1.8182084, + 0.18376691 + ], + "name": "C3H7NO2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCO", + "canonical_isomeric_smiles": "O=CNCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]", + "molecular_formula": "C3H7NO2", + "standard_inchi": "InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)", + "inchi_key": "BAMUPQJDKBGDPU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)/f/h4H", + "fixed_hydrogen_inchi_key": "BAMUPQJDKBGDPU-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BAMUPQJDKBGDPU-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([O:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "OCCO": { + "index": "OCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 1.18507742, + 2.26662077, + 0.16649051, + -0.88743154, + -2.46567349, + -1.08455198, + -0.53780916, + 1.08357914, + 1.85008113, + -0.31599025, + -1.77470099, + 1.47973461, + 1.05394358, + 4.08171488, + 0.29404659, + 0.15132049, + -1.31861244, + -2.16775119, + -2.42314557, + 1.68135567, + 1.34362461, + -0.07031609, + 1.59325053, + 3.80154476, + 1.57074475, + -2.41466021, + 2.00494015, + -1.67935592, + -2.7566736, + 2.68899531 + ], + "name": "C2H6O2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([O:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([O:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "OCCO", + "canonical_isomeric_smiles": "OCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([O:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]", + "molecular_formula": "C2H6O2", + "standard_inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", + "inchi_key": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2", + "fixed_hydrogen_inchi_key": "LYCAIKOWRPUZTN-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LYCAIKOWRPUZTN-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([O:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCO": { + "index": "O=COCCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.07412281, + -1.795452, + -0.06650301, + 1.72339722, + -1.39285485, + 3.34335724, + 0.2177368, + 1.44495687, + -1.87742138, + -1.86979026, + 0.01935411, + -1.5130215, + 2.56260414, + 0.84499553, + 2.15635193, + 2.50346031, + 0.56405853, + -0.77406171, + 0.02814091, + -1.75904283, + 2.78495233, + -3.51208079, + 0.51845957, + -2.6873774, + 4.51458488, + 1.15942402, + 2.73222698, + 1.46398038, + 2.47103994, + 2.80296335, + 2.87230122, + -1.43030151, + -1.25871846, + 3.95579543, + 1.78676458, + -1.59157495 + ], + "name": "C3H6O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:5]([O:2][H:7])([H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:5]([O:2][H:7])([H:9])[H:10])([H:11])[H:12])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCO", + "canonical_isomeric_smiles": "O=COCCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:5]([O:2][H:7])([H:9])[H:10])([H:11])[H:12])[H:8]", + "molecular_formula": "C3H6O3", + "standard_inchi": "InChI=1S/C3H6O3/c4-1-2-6-3-5/h3-4H,1-2H2", + "inchi_key": "UKQJDWBNQNAJHB-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O3/c4-1-2-6-3-5/h3-4H,1-2H2", + "fixed_hydrogen_inchi_key": "UKQJDWBNQNAJHB-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UKQJDWBNQNAJHB-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:6]([C:5]([O:2][H:7])([H:9])[H:10])([H:11])[H:12])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "OCCS": { + "index": "OCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -1.10644738, + -2.84416847, + -0.55098053, + 3.78637398, + 0.98438021, + 0.19524121, + -1.26601922, + -0.2184392, + -1.13185005, + 0.33761676, + 1.31294717, + 0.70226909, + -2.01101126, + -3.76148628, + -1.86075028, + 3.96538079, + -1.61096701, + 0.29634226, + -0.68931804, + 0.13273827, + -3.06136759, + -3.1968082, + 0.49963188, + -1.02494882, + -0.18143418, + 3.30216969, + 0.45408899, + -0.14939021, + 0.74916314, + 2.63378024 + ], + "name": "C2H6OS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "OCCS", + "canonical_isomeric_smiles": "OCCS", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]", + "molecular_formula": "C2H6OS", + "standard_inchi": "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2", + "inchi_key": "DGVVWUTYPXICAM-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2", + "fixed_hydrogen_inchi_key": "DGVVWUTYPXICAM-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "DGVVWUTYPXICAM-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCO": { + "index": "O=COCO", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.3414981, + 1.49268916, + 0.64566426, + 0.46776337, + -3.30212666, + -0.14143967, + 1.73322498, + 0.8417146, + -0.65135628, + -0.48766449, + 2.0867167, + -0.58895085, + 1.93479287, + -1.29552344, + 0.99577981, + -1.3337474, + -2.94109506, + 0.08993451, + -0.67942805, + 3.77670212, + -1.78807398, + 1.23824633, + -0.8735799, + 2.88515913, + 3.94362574, + -1.8117247, + 1.21894405 + ], + "name": "C2H4O3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:5]([O:2][H:6])([H:8])[H:9])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:5]([O:2][H:6])([H:8])[H:9])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCO", + "canonical_isomeric_smiles": "O=COCO", + "canonical_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:5]([O:2][H:6])([H:8])[H:9])[H:7]", + "molecular_formula": "C2H4O3", + "standard_inchi": "InChI=1S/C2H4O3/c3-1-5-2-4/h1,4H,2H2", + "inchi_key": "APUQIHKCZFWODD-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O3/c3-1-5-2-4/h1,4H,2H2", + "fixed_hydrogen_inchi_key": "APUQIHKCZFWODD-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "APUQIHKCZFWODD-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:3][C:5]([O:2][H:6])([H:8])[H:9])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "O=P(O)(O)O": { + "index": "O=P(O)(O)O", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "O", + "O", + "P", + "H", + "H", + "H" + ], + "geometry": [ + -0.6724407, + -1.78549505, + -1.81885797, + -1.88411503, + 2.2680713, + 0.34012886, + 2.64640589, + 0.94177801, + -0.15310503, + -0.07401526, + -1.46176831, + 2.81122298, + -0.03131231, + -0.04105285, + 0.24867738, + -2.15140809, + 2.7859629, + -1.43977221, + 3.4252935, + -0.70009684, + -0.13464786, + -1.73747599, + -2.26645249, + 2.86912825 + ], + "name": "H3O4P", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:5]([O:2][H:6])([O:3][H:7])[O:4][H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 4, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 7, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:5]([O:2][H:6])([O:3][H:7])[O:4][H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=P(O)(O)O", + "canonical_isomeric_smiles": "O=P(O)(O)O", + "canonical_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][O][P](=[O])([O][H])[O][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:5]([O:2][H:6])([O:3][H:7])[O:4][H:8]", + "molecular_formula": "H3O4P", + "standard_inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)", + "inchi_key": "NBIIXXVUZAFLBC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H", + "fixed_hydrogen_inchi_key": "NBIIXXVUZAFLBC-UGMYVIKVNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "NBIIXXVUZAFLBC-UGMYVIKVNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[P:5]([O:2][H:6])([O:3][H:7])[O:4][H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "S": { + "index": "S", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "H", + "H" + ], + "geometry": [ + 0.01640861, + 1.13984262, + -0.07071291, + 1.86145325, + 0.89654613, + 1.68633533, + -0.86325767, + -1.16979198, + 0.34659527 + ], + "name": "H2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([H:2])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([H:2])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "S", + "canonical_isomeric_smiles": "S", + "canonical_explicit_hydrogen_smiles": "[H][S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([H:2])[H:3]", + "molecular_formula": "H2S", + "standard_inchi": "InChI=1S/H2S/h1H2", + "inchi_key": "RWSOTUBLDIXVET-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/H2S/h1H2", + "fixed_hydrogen_inchi_key": "RWSOTUBLDIXVET-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "RWSOTUBLDIXVET-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([H:2])[H:3]" + }, + "keywords": {}, + "constraints": {} + }, + "C1CSCCS1": { + "index": "C1CSCCS1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.70522847, + 1.52950371, + -1.23508688, + -2.75766457, + -1.48596262, + 0.8314029, + 0.74054251, + 2.29271976, + 1.52504927, + -0.44421371, + -0.04629635, + 2.80621899, + 0.30738821, + 0.04073318, + -3.24287899, + -0.87133742, + -2.31857456, + -1.94373936, + 1.88404474, + 3.33589868, + 2.88417266, + -0.75362686, + 3.58621202, + 0.91357975, + 1.13384541, + -1.28385216, + 3.42018341, + -1.42625719, + 0.43508675, + 4.5176103, + -1.08463848, + 1.50692708, + -3.69266248, + 1.1725839, + -0.56033938, + -4.97752972, + -2.16595734, + -3.28813294, + -3.28182282, + 0.5492782, + -3.65899612, + -1.41472862 + ], + "name": "C4H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[S:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 5, + 13, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[S:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + } + } + ], + "attributes": { + "canonical_smiles": "C1CSCCS1", + "canonical_isomeric_smiles": "C1CSCCS1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[S][C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[C]([H])([H])[S][C]1([H])[H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[S:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]", + "molecular_formula": "C4H8S2", + "standard_inchi": "InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2", + "inchi_key": "LOZWAPSEEHRYPG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2", + "fixed_hydrogen_inchi_key": "LOZWAPSEEHRYPG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LOZWAPSEEHRYPG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:3]([H:7])([H:8])[C:4]([H:9])([H:10])[S:2][C:6]([H:13])([H:14])[C:5]1([H:11])[H:12]" + }, + "keywords": {}, + "constraints": {} + }, + "C1SCSCS1": { + "index": "C1SCSCS1", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -2.41711366, + -1.85968812, + -2.21272512, + 2.41216374, + 0.88114879, + -3.01447952, + -0.32291176, + 1.15668448, + 2.13929336, + 0.95275877, + -2.20976864, + -2.57722795, + -2.6402503, + 1.0547121, + -0.41017815, + 2.56227164, + 1.80533033, + 0.30357234, + 1.32653912, + -3.29824341, + -4.28250017, + 1.85834719, + -3.05801396, + -0.95657027, + -4.47990682, + 1.21599095, + 0.44573728, + -2.42059818, + 2.64661877, + -1.65405541, + 4.09718121, + 0.79606501, + 1.24868886, + 2.91581742, + 3.84787529, + 0.37018506 + ], + "name": "C3H6S3", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:4]([H:7])([H:8])[S:2][C:6]([H:11])([H:12])[S:3][C:5]1([H:9])[H:10]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:4]([H:7])([H:8])[S:2][C:6]([H:11])([H:12])[S:3][C:5]1([H:9])[H:10]" + } + } + ], + "attributes": { + "canonical_smiles": "C1SCSCS1", + "canonical_isomeric_smiles": "C1SCSCS1", + "canonical_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[S][C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][C]1([H])[S][C]([H])([H])[S][C]([H])([H])[S]1", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:4]([H:7])([H:8])[S:2][C:6]([H:11])([H:12])[S:3][C:5]1([H:9])[H:10]", + "molecular_formula": "C3H6S3", + "standard_inchi": "InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2", + "inchi_key": "LORRLQMLLQLPSJ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2", + "fixed_hydrogen_inchi_key": "LORRLQMLLQLPSJ-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "LORRLQMLLQLPSJ-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]1[C:4]([H:7])([H:8])[S:2][C:6]([H:11])([H:12])[S:3][C:5]1([H:9])[H:10]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCCS": { + "index": "O=COCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 2.37142628, + -0.15741282, + -3.60387657, + 2.77177702, + 2.99854686, + -0.58200118, + -3.73139253, + -1.59107169, + 3.75610744, + 2.32542758, + 2.04879042, + -2.91660407, + 3.29263862, + 1.27505052, + 1.46597483, + -1.20016271, + -0.53008388, + 1.65710065, + 0.9760958, + 0.69305486, + 3.12539353, + -4.6568249, + 0.61814514, + 4.62603505, + 1.90168023, + 3.44645902, + -4.30362536, + 4.7137401, + 2.16777957, + 2.65091923, + 4.16578898, + -0.49629216, + 0.76789435, + -0.47572159, + -2.13146806, + 0.61267614, + -1.99073805, + 0.75646327, + 0.31065086, + 1.59349484, + -0.58470079, + 4.66819983, + 0.26360402, + 2.41257824, + 4.01585049 + ], + "name": "C4H8O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:7]([C:6]([S:3][H:8])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])[H:9]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 6, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 6, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ], + [ + 6, + 13, + 1.0 + ], + [ + 6, + 14, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:7]([C:6]([S:3][H:8])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])[H:9]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCCS", + "canonical_isomeric_smiles": "O=COCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:7]([C:6]([S:3][H:8])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])[H:9]", + "molecular_formula": "C4H8O2S", + "standard_inchi": "InChI=1S/C4H8O2S/c5-4-6-2-1-3-7/h4,7H,1-3H2", + "inchi_key": "AEJIYEJEAYEJSY-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C4H8O2S/c5-4-6-2-1-3-7/h4,7H,1-3H2", + "fixed_hydrogen_inchi_key": "AEJIYEJEAYEJSY-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "AEJIYEJEAYEJSY-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:7]([C:6]([S:3][H:8])([H:12])[H:13])([H:14])[H:15])([H:10])[H:11])[H:9]" + }, + "keywords": {}, + "constraints": {} + }, + "SCCCS": { + "index": "SCCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.99481226, + 1.58238866, + -4.80528696, + -3.19749213, + -2.84517521, + 1.97074845, + 2.07502008, + 1.78884925, + -1.56028263, + -1.87775569, + -0.02030244, + 0.41472306, + 0.98151756, + -0.31405479, + 0.09776442, + 1.55181462, + -0.83320283, + -5.35468883, + -1.62617687, + -2.87423271, + 3.96909284, + 1.4587902, + 3.68363827, + -0.89771485, + 4.14742653, + 1.65172282, + -1.46876698, + -2.44499501, + 1.6569487, + 1.57635157, + -2.70790381, + 0.13855761, + -1.45825507, + 1.79324872, + -0.28189086, + 1.97498539, + 1.30613525, + -2.15466171, + -0.77974354 + ], + "name": "C3H8S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 5, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 2, + 8, + 1.0 + ], + [ + 3, + 4, + 1.0 + ], + [ + 3, + 9, + 1.0 + ], + [ + 3, + 10, + 1.0 + ], + [ + 4, + 11, + 1.0 + ], + [ + 4, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + } + } + ], + "attributes": { + "canonical_smiles": "SCCCS", + "canonical_isomeric_smiles": "SCCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]", + "molecular_formula": "C3H8S2", + "standard_inchi": "InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2", + "inchi_key": "ZJLMKPKYJBQJNH-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2", + "fixed_hydrogen_inchi_key": "ZJLMKPKYJBQJNH-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "ZJLMKPKYJBQJNH-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:5]([C:4]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:6]" + }, + "keywords": {}, + "constraints": {} + }, + "O=CNCCS": { + "index": "O=CNCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "S", + "C", + "N", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -3.1550381, + 2.03850784, + -3.3915956, + 3.96449322, + -0.67457043, + -0.16146864, + -3.14364605, + -0.20336218, + -2.82156436, + -2.03533668, + -1.02003686, + -0.62367137, + 1.69472595, + 1.81391075, + 0.2524382, + -0.86321791, + 0.68811688, + 1.18322658, + 2.83998109, + -1.94706371, + -2.08124076, + -3.80923918, + -1.5756601, + -4.24663808, + -2.09534059, + -2.95389755, + -0.43027463, + 1.4491911, + 2.78508929, + -1.54009412, + 2.49713623, + 3.07822927, + 1.66282945, + -2.18440809, + 2.17907566, + 1.71449692, + -0.60636315, + -0.42904479, + 2.88303976 + ], + "name": "C3H7NOS", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 2.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 1, + 6, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 5, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 4, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ], + [ + 5, + 12, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=CNCCS", + "canonical_isomeric_smiles": "O=CNCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[N]([H])[C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]", + "molecular_formula": "C3H7NOS", + "standard_inchi": "InChI=1S/C3H7NOS/c5-3-4-1-2-6/h3,6H,1-2H2,(H,4,5)", + "inchi_key": "GDENSQSVDRFGSZ-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H7NOS/c5-3-4-1-2-6/h3,6H,1-2H2,(H,4,5)/f/h4H", + "fixed_hydrogen_inchi_key": "GDENSQSVDRFGSZ-JLSKMEETNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "GDENSQSVDRFGSZ-JLSKMEETNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:3]([N:4]([C:6]([C:5]([S:2][H:7])([H:10])[H:11])([H:12])[H:13])[H:9])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCCS": { + "index": "O=COCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.557275, + -4.27425428, + -2.74233813, + -0.26946624, + -1.43057961, + 0.49345056, + -0.63279509, + 4.67504632, + 0.81579605, + -1.08315878, + -3.58175004, + -0.61355994, + 1.15836512, + 0.07296735, + -1.21953291, + 2.02236388, + 2.52529106, + 0.12191364, + -1.32087982, + 3.59624951, + 2.99723825, + -2.35710276, + -4.84205149, + 0.45549901, + 0.0229807, + 0.51085577, + -2.88157774, + 2.78413774, + -1.06589961, + -1.76218821, + 3.40474005, + 3.52027329, + -1.09254443, + 3.03524765, + 2.20334566, + 1.88457661 + ], + "name": "C3H6O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:6]([S:3][H:7])([H:11])[H:12])([H:9])[H:10])[H:8]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 3, + 7, + 1.0 + ], + [ + 4, + 5, + 1.0 + ], + [ + 4, + 8, + 1.0 + ], + [ + 4, + 9, + 1.0 + ], + [ + 5, + 10, + 1.0 + ], + [ + 5, + 11, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:6]([S:3][H:7])([H:11])[H:12])([H:9])[H:10])[H:8]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCCS", + "canonical_isomeric_smiles": "O=COCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:6]([S:3][H:7])([H:11])[H:12])([H:9])[H:10])[H:8]", + "molecular_formula": "C3H6O2S", + "standard_inchi": "InChI=1S/C3H6O2S/c4-3-5-1-2-6/h3,6H,1-2H2", + "inchi_key": "UAEQUXKDKOVLOU-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C3H6O2S/c4-3-5-1-2-6/h3,6H,1-2H2", + "fixed_hydrogen_inchi_key": "UAEQUXKDKOVLOU-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "UAEQUXKDKOVLOU-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([C:6]([S:3][H:7])([H:11])[H:12])([H:9])[H:10])[H:8]" + }, + "keywords": {}, + "constraints": {} + }, + "SCCS": { + "index": "SCCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H" + ], + "geometry": [ + -0.77804645, + -0.51777773, + -4.03846428, + 1.73097225, + 2.05987746, + 3.55568169, + -0.32088636, + -0.56101802, + -0.60631015, + 0.61268858, + 2.08385167, + 0.2527533, + 1.70881103, + -0.53886434, + -4.72400083, + 0.03062562, + 0.52708961, + 4.58421809, + -2.13636797, + -0.83624998, + 0.25408357, + 0.97880369, + -2.01786428, + -0.00371748, + -0.84700046, + 3.479482, + 0.0319581, + 2.18019234, + 2.75510862, + -0.9284093 + ], + "name": "C2H6S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 2, + 1.0 + ], + [ + 0, + 4, + 1.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 5, + 1.0 + ], + [ + 2, + 3, + 1.0 + ], + [ + 2, + 6, + 1.0 + ], + [ + 2, + 7, + 1.0 + ], + [ + 3, + 8, + 1.0 + ], + [ + 3, + 9, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + } + } + ], + "attributes": { + "canonical_smiles": "SCCS", + "canonical_isomeric_smiles": "SCCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[C]([H])([H])[S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]", + "molecular_formula": "C2H6S2", + "standard_inchi": "InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2", + "inchi_key": "VYMPLPIFKRHAAC-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H6S2/c3-1-2-4/h3-4H,1-2H2", + "fixed_hydrogen_inchi_key": "VYMPLPIFKRHAAC-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "VYMPLPIFKRHAAC-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([C:3]([C:4]([S:2][H:6])([H:9])[H:10])([H:7])[H:8])[H:5]" + }, + "keywords": {}, + "constraints": {} + }, + "O=COCS": { + "index": "O=COCS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "O", + "O", + "S", + "C", + "C", + "H", + "H", + "H", + "H" + ], + "geometry": [ + 0.36545982, + 0.49508222, + -4.17056296, + 0.35556555, + 2.46009528, + -0.25367512, + -0.73893197, + -1.18625842, + 2.95324178, + 1.22311599, + 1.97545148, + -2.62502749, + -1.79299968, + 1.00789082, + 0.55780535, + 0.67445847, + -2.67109557, + 1.45969028, + 2.87628878, + 3.08969318, + -3.16459282, + -3.16801855, + 2.43188998, + 1.16671272, + -2.66421416, + -0.04499941, + -0.97310158 + ], + "name": "C2H4O2S", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([S:3][H:6])([H:8])[H:9])[H:7]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 3, + 2.0 + ], + [ + 1, + 3, + 1.0 + ], + [ + 1, + 4, + 1.0 + ], + [ + 2, + 4, + 1.0 + ], + [ + 2, + 5, + 1.0 + ], + [ + 3, + 6, + 1.0 + ], + [ + 4, + 7, + 1.0 + ], + [ + 4, + 8, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([S:3][H:6])([H:8])[H:9])[H:7]" + } + } + ], + "attributes": { + "canonical_smiles": "O=COCS", + "canonical_isomeric_smiles": "O=COCS", + "canonical_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][C]([H])([H])[O][C]([H])=[O]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([S:3][H:6])([H:8])[H:9])[H:7]", + "molecular_formula": "C2H4O2S", + "standard_inchi": "InChI=1S/C2H4O2S/c3-1-4-2-5/h1,5H,2H2", + "inchi_key": "QCZFKOILEJSZGG-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/C2H4O2S/c3-1-4-2-5/h1,5H,2H2", + "fixed_hydrogen_inchi_key": "QCZFKOILEJSZGG-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "QCZFKOILEJSZGG-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[O:1]=[C:4]([O:2][C:5]([S:3][H:6])([H:8])[H:9])[H:7]" + }, + "keywords": {}, + "constraints": {} + }, + "SS": { + "index": "SS", + "initial_molecules": [ + { + "schema_name": "qcschema_molecule", + "schema_version": 2, + "validated": true, + "symbols": [ + "S", + "S", + "H", + "H" + ], + "geometry": [ + -1.47693661, + -0.27990998, + -0.66606351, + 1.41614998, + 1.87434764, + 0.83593539, + -1.31934841, + 0.6249503, + -3.01480143, + 3.25118232, + 0.16867257, + 0.43192634 + ], + "name": "H2S2", + "identifiers": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][H:4])[H:3]" + }, + "molecular_charge": 0.0, + "molecular_multiplicity": 1, + "connectivity": [ + [ + 0, + 1, + 1.0 + ], + [ + 0, + 2, + 1.0 + ], + [ + 1, + 3, + 1.0 + ] + ], + "fix_com": false, + "fix_orientation": false, + "fix_symmetry": "c1", + "provenance": { + "creator": "QCElemental", + "version": "0.28.0", + "routine": "qcelemental.molparse.from_schema" + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][H:4])[H:3]" + } + } + ], + "attributes": { + "canonical_smiles": "SS", + "canonical_isomeric_smiles": "SS", + "canonical_explicit_hydrogen_smiles": "[H][S][S][H]", + "canonical_isomeric_explicit_hydrogen_smiles": "[H][S][S][H]", + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][H:4])[H:3]", + "molecular_formula": "H2S2", + "standard_inchi": "InChI=1S/H2S2/c1-2/h1-2H", + "inchi_key": "BWGNESOTFCXPMA-UHFFFAOYSA-N", + "fixed_hydrogen_inchi": "InChI=1/H2S2/c1-2/h1-2H", + "fixed_hydrogen_inchi_key": "BWGNESOTFCXPMA-UHFFFAOYNA-N", + "unique_fixed_hydrogen_inchi_keys": [ + "BWGNESOTFCXPMA-UHFFFAOYNA-N" + ] + }, + "extras": { + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[S:1]([S:2][H:4])[H:3]" + }, + "keywords": {}, + "constraints": {} + } + }, + "filtered_molecules": {}, + "optimization_procedure": { + "program": "geometric", + "coordsys": "dlc", + "enforce": 0.0, + "epsilon": 1e-05, + "reset": true, + "qccnv": false, + "molcnv": false, + "check": 0, + "trust": 0.1, + "tmax": 0.3, + "maxiter": 300, + "convergence_set": "GAU", + "constraints": {} + }, + "protocols": {} +} \ No newline at end of file diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/generate-dataset.ipynb b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/generate-dataset.ipynb new file mode 100644 index 00000000..1ff85d82 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/generate-dataset.ipynb @@ -0,0 +1,500 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "eb78c645-ee82-4255-9c71-d1356587e31d", + "metadata": {}, + "outputs": [], + "source": [ + "import h5py\n", + "from openff.toolkit import Molecule, Quantity, unit\n", + "from openff.qcsubmit.factories import OptimizationDatasetFactory\n", + "from openff.qcsubmit.datasets import OptimizationDataset\n", + "import numpy as np\n", + "from openff.qcsubmit.common_structures import QCSpec, SCFProperties" + ] + }, + { + "cell_type": "markdown", + "id": "dfbc16bf-1e08-41c7-bd7e-2a76061bd40b", + "metadata": {}, + "source": [ + "# Generating molecules\n", + "\n", + "Pulling out the lowest energy conformer of each molecule to run a full geometry optimization on.\n", + "\n", + "SPICE2 hdf5 file can be downloaded [here](https://zenodo.org/records/10975225).\n", + "Not including with submission as it is 35 GB. Including the code here for provenence." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "e929af1a-8d3b-43fc-8885-1bcf3a32b06b", + "metadata": {}, + "outputs": [], + "source": [ + "# # Extract the DES370k monomer subset\n", + "\n", + "# des370k_results = {}\n", + "# with h5py.File(\"/Users/amcisaac/Documents/SPICE/SPICE-2.0.1.hdf5\") as f:\n", + "# for key in list(f.keys()):\n", + "# group = f[key]\n", + "# subset = group['subset'][()][0].decode('utf-8')\n", + "\n", + "# if subset == 'SPICE DES Monomers Single Points Dataset v1.1':\n", + "# smiles = group['smiles'][()][0].decode('utf-8')\n", + "# confs = group['conformations'][()]\n", + "# energies = group['dft_total_energy'][()]\n", + "# dEs = energies - min(energies)\n", + "# des370k_results[smiles] = {'conformations':confs,'dft_total_energy':energies,'dEs':dEs}" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "3c4d8510-7072-4427-876c-9271e9face0d", + "metadata": {}, + "outputs": [], + "source": [ + "# # Identify the lowest energy conformer for each molecule\n", + "\n", + "# mols=[]\n", + "# for i,key in enumerate(list(des370k_results.keys())):\n", + "# result = des370k_results[key]\n", + "# idx_lowe = np.argmin(result['dEs'])\n", + "# conf_lowe = result['conformations'][idx_lowe]\n", + "\n", + "# mol = Molecule.from_mapped_smiles(key,allow_undefined_stereo=True)\n", + "# mol.add_conformer(Quantity(conf_lowe, unit.bohr)) # OpenFF converts to angstroms upon addition, then back to Bohr when adding to dataset\n", + "\n", + "# mols.append(mol)\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "d48eb885-1e72-422a-a607-b568340936ff", + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [ + "# # Save as a dataset just to minimize converting between different ecosystems.\n", + "# # Could also save as SDF files\n", + "# dataset_factory_molsonly = OptimizationDatasetFactory()\n", + "\n", + "# dataset_molsonly = dataset_factory_molsonly.create_dataset(\n", + "# dataset_name=\"SPICE DES370k Monomers Molecules Placeholder\",\n", + "# tagline=\"SPICE DES370k Monomers Molecules Placeholder.\",\n", + "# description=(\n", + "# \"SPICE DES370k Monomers Molecules Placeholder\"\n", + "# ),\n", + "# molecules=mols\n", + "# )\n", + "\n", + "# dataset_molsonly.export_dataset(\"des370k_monomers_minEconf.json\")" + ] + }, + { + "cell_type": "markdown", + "id": "b637d8ff-ad8f-4412-a408-121dc9097760", + "metadata": {}, + "source": [ + "# Generate the actual dataset" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "2f8bd288-fa32-4fda-9cf1-996cbfb766b3", + "metadata": {}, + "outputs": [], + "source": [ + "des370k_monomer_lowestE_confs = list(OptimizationDataset.parse_file('des370k_monomers_minEconf.json').molecules)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "c1873b44-ec19-419d-9589-ccdc6d71664c", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Deduplication : 100%|███████| 374/374 [00:00<00:00, 2513.59it/s]\n", + "[17:04:24] WARNING: Proton(s) added/removed | 0/374 [00:003}: {counts[n_heavy]}\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "2ebfccde-19a9-403e-92ca-ec29a5f1854b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "* Name: SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0\n", + "* Number of unique molecules: 374\n", + "* Number of conformers: 374\n", + "* Number of conformers (min, mean, max): 1.00, 1.00, 1.00\n", + "* Molecular weight (min, mean, max): 16.04, 95.89, 284.78\n", + "* Charges: -1.0 0.0 1.0\n", + "## Metadata\n", + "* Elements: {H, N, F, Br, Cl, P, S, O, I, C}\n", + "* Spec: default-mbis\n", + " * basis: DZVP\n", + " * implicit_solvent: None\n", + " * keywords: {}\n", + " * maxiter: 200\n", + " * method: b3lyp-d3bj\n", + " * program: psi4\n", + " * SCF properties:\n", + " * dipole\n", + " * quadrupole\n", + " * mbis_charges\n", + " * mayer_indices\n", + " * wiberg_lowdin_indices\n" + ] + } + ], + "source": [ + "print('* Name: {}'.format(dataset.dataset_name))\n", + "print('* Number of unique molecules: {}'.format(dataset.n_molecules))\n", + "print('* Number of conformers: {}'.format(dataset.n_records))\n", + "print('* Number of conformers (min, mean, max): {:.2f}, {:.2f}, {:.2f}'.format(min(n_confs),np.mean(n_confs),max(n_confs)))\n", + "print('* Molecular weight (min, mean, max): {:.2f}, {:.2f}, {:.2f}'.format(min(masses),np.mean(masses),max(masses)))\n", + "print('* Charges: {}'.format(' '.join(unique_charges)))\n", + "\n", + "print(\"## Metadata\")\n", + "print(f\"* Elements: {{{', '.join(dataset.metadata.dict()['elements'])}}}\")\n", + "\n", + "def print_field(od, field): print(f\" * {field}: {od[field]}\")\n", + "\n", + "fields = [\"basis\", \"implicit_solvent\", \"keywords\", \"maxiter\", \"method\", \"program\"]\n", + "for spec, obj in dataset.qc_specifications.items():\n", + " od = obj.dict()\n", + " print(\"* Spec:\", spec)\n", + " for field in fields:\n", + " print_field(od, field)\n", + " print(\" * SCF properties:\")\n", + " for field in od[\"scf_properties\"]:\n", + " print(f\" * {field}\")" + ] + }, + { + "cell_type": "markdown", + "id": "959073ae-c94b-4053-8177-d3e32e6f5a8e", + "metadata": {}, + "source": [ + "## Update description based on analysis and export\n", + "\n", + "In principle, we could analyze the molecules before adding them to the dataset, and just do the description once. I'm doing it after in order to make sure it's reflective of any changes made when adding molecules to the dataset." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "a64769a5-2d2b-4676-b655-70eb41790882", + "metadata": {}, + "outputs": [], + "source": [ + "dataset.metadata.long_description=((\"A dataset containing the lowest energy conformer of all molecules from the \"\n", + " \"`SPICE DES Monomers Single Points Dataset v1.1` dataset, \"\n", + " \"optimized at the OpenFF default level of theory (B3LYP-D3BJ/DZVP). \" \n", + " \"Detailed description on how the original dataset is generated can be found at https://github.com/openmm/qmdataset/tree/main/des370k.\\n\\n\"\n", + " \"Dataset information:\\n\"\n", + " \"* Number of unique molecules: {}\\n\"\n", + " \"* Number of conformers: {}\\n\"\n", + " \"* Number of conformers (min, mean, max): {:.2f}, {:.2f}, {:.2f}\\n\"\n", + " \"* Molecular weight (min, mean, max): {:.2f}, {:.2f}, {:.2f}\\n\"\n", + " \"* Charges: {}\\n\"\n", + " \"* Elements: {}\\n\"\n", + " \"* Submission directory: {}\".format(dataset.n_molecules,dataset.n_records,min(n_confs),np.mean(n_confs),max(n_confs),min(masses),np.mean(masses),max(masses),' '.join(unique_charges),f\"{{{', '.join(dataset.metadata.dict()['elements'])}}}\",dataset.metadata.long_description_url)\n", + " ))\n", + "\n", + "dataset.description = dataset.metadata.long_description" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "09d18293-eea8-48cc-b688-55e3cde1b823", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "A dataset containing the lowest energy conformer of all molecules from the `SPICE DES Monomers Single Points Dataset v1.1` dataset, optimized at the OpenFF default level of theory (B3LYP-D3BJ/DZVP). Detailed description on how the original dataset is generated can be found at https://github.com/openmm/qmdataset/tree/main/des370k.\n", + "\n", + "Dataset information:\n", + "* Number of unique molecules: 374\n", + "* Number of conformers: 374\n", + "* Number of conformers (min, mean, max): 1.00, 1.00, 1.00\n", + "* Molecular weight (min, mean, max): 16.04, 95.89, 284.78\n", + "* Charges: -1.0 0.0 1.0\n", + "* Elements: {H, N, F, Br, Cl, P, S, O, I, C}\n", + "* Submission directory: https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0\n" + ] + } + ], + "source": [ + "print(dataset.description)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "b9382818-989a-4533-90a7-c0f1e2392d0c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "A dataset containing the lowest energy conformer of all molecules from the `SPICE DES Monomers Single Points Dataset v1.1` dataset, optimized at the OpenFF default level of theory (B3LYP-D3BJ/DZVP). Detailed description on how the original dataset is generated can be found at https://github.com/openmm/qmdataset/tree/main/des370k.\n", + "\n", + "Dataset information:\n", + "* Number of unique molecules: 374\n", + "* Number of conformers: 374\n", + "* Number of conformers (min, mean, max): 1.00, 1.00, 1.00\n", + "* Molecular weight (min, mean, max): 16.04, 95.89, 284.78\n", + "* Charges: -1.0 0.0 1.0\n", + "* Elements: {H, N, F, Br, Cl, P, S, O, I, C}\n", + "* Submission directory: https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0\n" + ] + } + ], + "source": [ + "print(dataset.metadata.long_description)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "a930d77a-f84c-47f2-b02f-0eddfa1a1b44", + "metadata": {}, + "outputs": [], + "source": [ + "dataset.export_dataset(\"dataset.json.bz2\")\n", + "dataset.molecules_to_file('dataset.smi', 'smi')\n", + "dataset.visualize(\"dataset.pdf\", columns=8)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9d132f1f-aaaa-4be9-94ad-d6f320562cff", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment.yaml b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment.yaml new file mode 100644 index 00000000..5bb07262 --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment.yaml @@ -0,0 +1,12 @@ +name: openff_geometric_hdf5_env +channels: + - conda-forge +dependencies: + - python + - openff-toolkit + - openff-qcsubmit + - geometric + - jupyter + - nglview + - h5py + - pandas diff --git a/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment_full.yaml b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment_full.yaml new file mode 100644 index 00000000..cf5115ff --- /dev/null +++ b/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/input_environment_full.yaml @@ -0,0 +1,299 @@ +name: openff_geometric_hdf5_env +channels: + - conda-forge +dependencies: + - ambertools=23.6=cuda_None_nompi_py312h8507a10_105 + - annotated-types=0.7.0=pyhd8ed1ab_1 + - anyio=4.8.0=pyhd8ed1ab_0 + - appnope=0.1.4=pyhd8ed1ab_1 + - apsw=3.47.0.0=py312hef9ee69_0 + - argcomplete=3.5.2=pyhd8ed1ab_0 + - argon2-cffi=23.1.0=pyhd8ed1ab_1 + - argon2-cffi-bindings=21.2.0=py312h024a12e_5 + - arpack=3.9.1=nompi_h1f29f7c_102 + - arrow=1.3.0=pyhd8ed1ab_1 + - asttokens=3.0.0=pyhd8ed1ab_1 + - async-lru=2.0.4=pyhd8ed1ab_1 + - attrs=24.3.0=pyh71513ae_0 + - babel=2.16.0=pyhd8ed1ab_1 + - basis_set_exchange=0.10=pyhd8ed1ab_1 + - beautifulsoup4=4.12.3=pyha770c72_1 + - bleach=6.2.0=pyhd8ed1ab_3 + - bleach-with-css=6.2.0=hd8ed1ab_3 + - blosc=1.21.6=h7dd00d9_1 + - brotli=1.1.0=hd74edd7_2 + - brotli-bin=1.1.0=hd74edd7_2 + - brotli-python=1.1.0=py312hde4cb15_2 + - bson=0.5.9=pyhd8ed1ab_1 + - bzip2=1.0.8=h99b78c6_7 + - c-ares=1.34.4=h5505292_0 + - c-blosc2=2.15.2=h9cbb436_1 + - ca-certificates=2024.12.14=hf0a4a13_0 + - cached-property=1.5.2=hd8ed1ab_1 + - cached_property=1.5.2=pyha770c72_1 + - cachetools=5.5.0=pyhd8ed1ab_1 + - cairo=1.18.2=h6a3b0d2_1 + - certifi=2024.12.14=pyhd8ed1ab_0 + - cffi=1.17.1=py312h0fad829_0 + - chardet=5.2.0=py312h81bd7bf_2 + - charset-normalizer=3.4.1=pyhd8ed1ab_0 + - colorama=0.4.6=pyhd8ed1ab_1 + - comm=0.2.2=pyhd8ed1ab_1 + - contourpy=1.3.1=py312hb23fbb9_0 + - cycler=0.12.1=pyhd8ed1ab_1 + - debugpy=1.8.11=py312hd8f9ff3_0 + - decorator=5.1.1=pyhd8ed1ab_1 + - defusedxml=0.7.1=pyhd8ed1ab_0 + - entrypoints=0.4=pyhd8ed1ab_1 + - exceptiongroup=1.2.2=pyhd8ed1ab_1 + - executing=2.1.0=pyhd8ed1ab_1 + - fftw=3.3.10=nompi_h6637ab6_110 + - font-ttf-dejavu-sans-mono=2.37=hab24e00_0 + - font-ttf-inconsolata=3.000=h77eed37_0 + - font-ttf-source-code-pro=2.038=h77eed37_0 + - font-ttf-ubuntu=0.83=h77eed37_3 + - fontconfig=2.15.0=h1383a14_1 + - fonts-conda-ecosystem=1=0 + - fonts-conda-forge=1=0 + - fonttools=4.55.3=py312h998013c_1 + - fqdn=1.5.1=pyhd8ed1ab_1 + - freetype=2.12.1=hadb7bae_2 + - freetype-py=2.3.0=pyhd8ed1ab_0 + - geometric=1.0.2=pyhd8ed1ab_1 + - greenlet=3.1.1=py312hd8f9ff3_1 + - h11=0.14.0=pyhd8ed1ab_1 + - h2=4.1.0=pyhd8ed1ab_1 + - h5py=3.12.1=nompi_py312h34530d4_103 + - hdf4=4.2.15=h2ee6834_7 + - hdf5=1.14.4=nompi_ha698983_105 + - hpack=4.0.0=pyhd8ed1ab_1 + - httpcore=1.0.7=pyh29332c3_1 + - httpx=0.28.1=pyhd8ed1ab_0 + - hyperframe=6.0.1=pyhd8ed1ab_1 + - icu=75.1=hfee45f7_0 + - idna=3.10=pyhd8ed1ab_1 + - importlib-metadata=8.5.0=pyha770c72_1 + - importlib_resources=6.5.2=pyhd8ed1ab_0 + - ipykernel=6.29.5=pyh57ce528_0 + - ipython=8.31.0=pyh707e725_0 + - ipywidgets=8.1.5=pyhd8ed1ab_1 + - isoduration=20.11.0=pyhd8ed1ab_1 + - jedi=0.19.2=pyhd8ed1ab_1 + - jinja2=3.1.5=pyhd8ed1ab_0 + - joblib=1.4.2=pyhd8ed1ab_1 + - json5=0.10.0=pyhd8ed1ab_1 + - jsonpointer=3.0.0=py312h81bd7bf_1 + - jsonschema=4.23.0=pyhd8ed1ab_1 + - jsonschema-specifications=2024.10.1=pyhd8ed1ab_1 + - jsonschema-with-format-nongpl=4.23.0=hd8ed1ab_1 + - jupyter=1.1.1=pyhd8ed1ab_1 + - jupyter-lsp=2.2.5=pyhd8ed1ab_1 + - jupyter_client=8.6.3=pyhd8ed1ab_1 + - jupyter_console=6.6.3=pyhd8ed1ab_1 + - jupyter_core=5.7.2=pyh31011fe_1 + - jupyter_events=0.11.0=pyhd8ed1ab_0 + - jupyter_server=2.15.0=pyhd8ed1ab_0 + - jupyter_server_terminals=0.5.3=pyhd8ed1ab_1 + - jupyterlab=4.3.4=pyhd8ed1ab_0 + - jupyterlab_pygments=0.3.0=pyhd8ed1ab_2 + - jupyterlab_server=2.27.3=pyhd8ed1ab_1 + - jupyterlab_widgets=3.0.13=pyhd8ed1ab_1 + - khronos-opencl-icd-loader=2024.10.24=h5505292_1 + - kiwisolver=1.4.7=py312h6142ec9_0 + - krb5=1.21.3=h237132a_0 + - lcms2=2.16=ha0e7c42_0 + - lerc=4.0.0=h9a09cb3_0 + - libaec=1.1.3=hebf3989_0 + - libblas=3.9.0=26_osxarm64_openblas + - libboost=1.84.0=hc9fb7c5_7 + - libboost-python=1.84.0=py312h72cd453_7 + - libbrotlicommon=1.1.0=hd74edd7_2 + - libbrotlidec=1.1.0=hd74edd7_2 + - libbrotlienc=1.1.0=hd74edd7_2 + - libcblas=3.9.0=26_osxarm64_openblas + - libcurl=8.11.1=h73640d1_0 + - libcxx=19.1.6=ha82da77_1 + - libdeflate=1.23=hec38601_0 + - libedit=3.1.20240808=pl5321hafb1f1b_0 + - libev=4.33=h93a5062_2 + - libexpat=2.6.4=h286801f_0 + - libffi=3.4.2=h3422bc3_5 + - libgfortran=5.0.0=13_2_0_hd922786_3 + - libgfortran5=13.2.0=hf226fd6_3 + - libglib=2.82.2=h07bd6cf_0 + - libiconv=1.17=h0d3ecfb_2 + - libintl=0.22.5=h8414b35_3 + - libjpeg-turbo=3.0.0=hb547adb_1 + - liblapack=3.9.0=26_osxarm64_openblas + - liblzma=5.6.3=h39f12f2_1 + - libnetcdf=4.9.2=nompi_h6569565_116 + - libnghttp2=1.64.0=h6d7220d_0 + - libopenblas=0.3.28=openmp_hf332438_1 + - libpng=1.6.45=h3783ad8_0 + - libpq=16.6=hb008251_1 + - librdkit=2024.03.5=h54a62e4_3 + - libsodium=1.0.20=h99b78c6_0 + - libsqlite=3.47.0=hbaaea75_1 + - libssh2=1.11.1=h9cc3647_0 + - libtiff=4.7.0=h551f018_3 + - libwebp-base=1.5.0=h2471fea_0 + - libxcb=1.17.0=hdb1d25a_0 + - libxml2=2.13.5=h178c5d8_1 + - libzip=1.11.2=h1336266_0 + - libzlib=1.3.1=h8359307_2 + - llvm-openmp=19.1.6=hdb05f8b_0 + - lz4-c=1.10.0=h286801f_1 + - markupsafe=3.0.2=py312h998013c_1 + - matplotlib-base=3.10.0=py312hdbc7e53_0 + - matplotlib-inline=0.1.7=pyhd8ed1ab_1 + - mda-xdrlib=0.2.0=pyhd8ed1ab_1 + - mdtraj=1.10.2=py312had578a9_0 + - mistune=3.1.0=pyhd8ed1ab_0 + - msgpack-python=1.1.0=py312h6142ec9_0 + - munkres=1.1.4=pyh9f0ad1d_0 + - nbclient=0.10.2=pyhd8ed1ab_0 + - nbconvert-core=7.16.5=pyhd8ed1ab_1 + - nbformat=5.10.4=pyhd8ed1ab_1 + - ncurses=6.5=h7bae524_1 + - nest-asyncio=1.6.0=pyhd8ed1ab_1 + - netcdf-fortran=4.6.1=nompi_h1a59fa5_108 + - networkx=3.4.2=pyh267e887_2 + - nglview=3.1.4=pyh620948e_0 + - notebook=7.3.2=pyhd8ed1ab_0 + - notebook-shim=0.2.4=pyhd8ed1ab_1 + - numexpr=2.10.2=py312hbbbb429_0 + - numpy=1.26.4=py312h8442bc7_0 + - ocl_icd_wrapper_apple=1.0.0=h27ca646_0 + - opencl-headers=2024.10.24=h286801f_0 + - openff-amber-ff-ports=0.0.4=pyhca7485f_0 + - openff-forcefields=2024.09.0=pyhff2d567_0 + - openff-interchange=0.4.0=pyhd8ed1ab_0 + - openff-interchange-base=0.4.0=pyhd8ed1ab_0 + - openff-qcsubmit=0.54.0=pyhd8ed1ab_0 + - openff-toolkit=0.16.7=pyhd8ed1ab_0 + - openff-toolkit-base=0.16.7=pyhd8ed1ab_0 + - openff-units=0.2.2=pyhd8ed1ab_1 + - openff-utilities=0.1.13=pyhd8ed1ab_0 + - openjpeg=2.5.3=h8a3d83b_0 + - openmm=8.2.0=py312h2752bed_0_khronos + - openssl=3.4.0=h81ee809_1 + - overrides=7.7.0=pyhd8ed1ab_1 + - packaging=24.2=pyhd8ed1ab_2 + - pandas=2.2.3=py312hcd31e36_1 + - pandocfilters=1.5.0=pyhd8ed1ab_0 + - panedr=0.8.0=pyhd8ed1ab_1 + - parmed=4.3.0=py312hc49f365_0 + - parso=0.8.4=pyhd8ed1ab_1 + - pcre2=10.44=h297a79d_2 + - perl=5.32.1=7_h4614cfb_perl5 + - pexpect=4.9.0=pyhd8ed1ab_1 + - pickleshare=0.7.5=pyhd8ed1ab_1004 + - pillow=11.1.0=py312h50aef2c_0 + - pint=0.23=pyhd8ed1ab_1 + - pip=24.3.1=pyh8b19718_2 + - pixman=0.44.2=h2f9eb0b_0 + - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_2 + - platformdirs=4.3.6=pyhd8ed1ab_1 + - prometheus_client=0.21.1=pyhd8ed1ab_0 + - prompt-toolkit=3.0.48=pyha770c72_1 + - prompt_toolkit=3.0.48=hd8ed1ab_1 + - psutil=6.1.1=py312hea69d52_0 + - pthread-stubs=0.4=hd74edd7_1002 + - ptyprocess=0.7.0=pyhd8ed1ab_1 + - pure_eval=0.2.3=pyhd8ed1ab_1 + - py-cpuinfo=9.0.0=pyhd8ed1ab_1 + - pycairo=1.27.0=py312h798cee4_0 + - pycalverter=1.6.1=pyhd8ed1ab_2 + - pycparser=2.22=pyh29332c3_1 + - pydantic=2.10.4=pyh3cfb1c2_0 + - pydantic-core=2.27.2=py312hcd83bfe_0 + - pyedr=0.8.0=pyhd8ed1ab_1 + - pygments=2.19.1=pyhd8ed1ab_0 + - pyjwt=2.10.1=pyhd8ed1ab_0 + - pyobjc-core=10.3.2=py312hb9d441b_0 + - pyobjc-framework-cocoa=10.3.2=py312hb9d441b_0 + - pyparsing=3.2.1=pyhd8ed1ab_0 + - pysocks=1.7.1=pyha55dd90_7 + - pytables=3.10.2=py312h4b6ede8_0 + - python=3.12.8=hc22306f_1_cpython + - python-constraint=1.4.0=pyhff2d567_1 + - python-dateutil=2.9.0.post0=pyhff2d567_1 + - python-fastjsonschema=2.21.1=pyhd8ed1ab_0 + - python-json-logger=2.0.7=pyhd8ed1ab_0 + - python-tzdata=2024.2=pyhd8ed1ab_1 + - python_abi=3.12=5_cp312 + - pytz=2024.1=pyhd8ed1ab_0 + - pyyaml=6.0.2=py312h024a12e_1 + - pyzmq=26.2.0=py312hf8a1cbd_3 + - qcelemental=0.28.0=pyhd8ed1ab_1 + - qcportal=0.57=pyhd8ed1ab_0 + - qhull=2020.2=h420ef59_5 + - rdkit=2024.03.5=py312h619ea94_3 + - readline=8.2=h92ec313_1 + - referencing=0.35.1=pyhd8ed1ab_1 + - regex=2024.11.6=py312hea69d52_0 + - reportlab=4.2.5=py312h024a12e_0 + - requests=2.32.3=pyhd8ed1ab_1 + - rfc3339-validator=0.1.4=pyhd8ed1ab_1 + - rfc3986-validator=0.1.1=pyh9f0ad1d_0 + - rlpycairo=0.2.0=pyhd8ed1ab_0 + - rpds-py=0.22.3=py312hcd83bfe_0 + - scipy=1.13.1=py312h14ffa8f_0 + - send2trash=1.8.3=pyh31c8845_1 + - setuptools=75.6.0=pyhff2d567_1 + - six=1.17.0=pyhd8ed1ab_0 + - smirnoff99frosst=1.1.0=pyh44b312d_0 + - snappy=1.2.1=h98b9ce2_1 + - sniffio=1.3.1=pyhd8ed1ab_1 + - soupsieve=2.5=pyhd8ed1ab_1 + - sqlalchemy=2.0.36=py312h0bf5046_0 + - sqlite=3.47.0=hcd14bea_1 + - stack_data=0.6.3=pyhd8ed1ab_1 + - tabulate=0.9.0=pyhd8ed1ab_2 + - terminado=0.18.1=pyh31c8845_0 + - tinycss2=1.4.0=pyhd8ed1ab_0 + - tk=8.6.13=h5083fa2_1 + - tomli=2.2.1=pyhd8ed1ab_1 + - tornado=6.4.2=py312hea69d52_0 + - tqdm=4.67.1=pyhd8ed1ab_1 + - traitlets=5.14.3=pyhd8ed1ab_1 + - types-python-dateutil=2.9.0.20241206=pyhd8ed1ab_0 + - typing-extensions=4.12.2=hd8ed1ab_1 + - typing_extensions=4.12.2=pyha770c72_1 + - typing_utils=0.1.0=pyhd8ed1ab_1 + - tzdata=2024b=hc8b5060_0 + - unicodedata2=15.1.0=py312h0bf5046_1 + - unidecode=1.3.8=pyh29332c3_1 + - uri-template=1.3.0=pyhd8ed1ab_1 + - urllib3=2.3.0=pyhd8ed1ab_0 + - wcwidth=0.2.13=pyhd8ed1ab_1 + - webcolors=24.11.1=pyhd8ed1ab_0 + - webencodings=0.5.1=pyhd8ed1ab_3 + - websocket-client=1.8.0=pyhd8ed1ab_1 + - wheel=0.45.1=pyhd8ed1ab_1 + - widgetsnbextension=4.0.13=pyhd8ed1ab_1 + - xmltodict=0.14.2=pyhd8ed1ab_1 + - xorg-libice=1.1.2=h5505292_0 + - xorg-libsm=1.2.5=h5505292_0 + - xorg-libx11=1.8.10=h6a5fb8c_1 + - xorg-libxau=1.0.12=h5505292_0 + - xorg-libxdmcp=1.1.5=hd74edd7_0 + - xorg-libxext=1.3.6=hd74edd7_0 + - xorg-libxt=1.3.1=h5505292_0 + - yaml=0.2.5=h3422bc3_2 + - zeromq=4.3.5=hc1bb282_7 + - zipp=3.21.0=pyhd8ed1ab_1 + - zlib=1.3.1=h8359307_2 + - zlib-ng=2.2.3=h13dfb9a_0 + - zstandard=0.23.0=py312h15fbf35_1 + - zstd=1.5.6=hb46c0d2_0 + - pip: + - amberutils==21.0 + - edgembar==0.2 + - mmpbsa-py==16.0 + - packmol-memgen==2024.2.9 + - pdb4amber==22.0 + - pymsmt==22.0 + - pytraj==2.0.6 + - sander==22.0 +prefix: /Users/amcisaac/miniforge3/envs/openff_geometric_hdf5_env