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AlkEthOH_to_simulate.txt
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Unnamed: 0 InChI_keys SMILES_strings Molecular_formulas AlkEthOH_ID
912 590 QPXRFSHEEWSCOM-XVMARJQXSA-N C[C@@H](C[C@@](C)([C@@H](C)O)O)O C7H16O3 AlkEthOH_c603
911 862 GBYURMCMUZNBDT-CBAPKCEASA-N C[C@@H](O)O[C@@](C)(CC(C)(C)C)O C9H20O3 AlkEthOH_c844
910 1152 QFEUUWWSAIFNEP-HCWXCVPCSA-N C[C@@H]([C@](C)(O)O[C@@H](C)O)O C6H14O4 AlkEthOH_c88
909 331 CGBXTCWYLFPGQF-DSYKOEDSSA-N C[C@H](C[C@](C)(O)O[C@@H](C)O)O C7H16O4 AlkEthOH_c653
908 1876 SRPWOVBZOUYCFO-CBAPKCEASA-N C[C@@H](C[C@@](C)(C(C)(C)C)O)O C9H20O2 AlkEthOH_c600
907 284 TXNNIRKCXXNFSU-POYBYMJQSA-N C[C@@H](O)O[C@](C)(CC(C)(C)O)O C8H18O4 AlkEthOH_c845
906 1336 MRIOPOUKNOHBSJ-HCWXCVPCSA-N C[C@@H](C[C@H](O)O[C@@H](C)O)O C6H14O4 AlkEthOH_c699
905 520 WQIZGUCBHBOKCG-POYBYMJQSA-N C[C@@H](C[C@](C)(O)OC(C)(C)O)O C8H18O4 AlkEthOH_c651
904 1750 RFBUPPIIPNYPOP-SCZZXKLOSA-N C[C@H](C[C@@](C)(CC(C)(C)C)O)O C10H22O2 AlkEthOH_c635
903 1137 HISXTYZCEGGYAZ-ACZMJKKPSA-N C[C@@H](C[C@H](C)O[C@@H](C)O)O C7H16O3 AlkEthOH_c674
902 19 JADDUUPGTVQKKQ-XPUUQOCRSA-N C[C@@H]([C@@](C)(C(C)(C)C)O)O C8H18O2 AlkEthOH_c44
901 1098 IESUJJOZFYEZBD-YUMQZZPRSA-N C[C@@H](CC(C)(C)C)O[C@@H](C)O C9H20O2 AlkEthOH_c613
900 1939 AWMKIQRQXGURIU-PBXRRBTRSA-N C[C@H]([C@@H](C)O[C@@H](C)O)O C6H14O3 AlkEthOH_c102
899 107 PMORVUNYTOZCSE-XVMARJQXSA-N C[C@@H](C[C@@H](C)O)[C@H](C)O C7H16O2 AlkEthOH_c661
898 1360 SOEZICCGJZJVJN-WHFBIAKZSA-N C[C@@H](O)OC(C)(O)O[C@@H](C)O C6H14O5 AlkEthOH_c856
897 1214 KECXGDKJBHLGRU-VDTYLAMSSA-N C[C@H](O)O[C@](C)(O)OC(C)(C)O C7H16O5 AlkEthOH_c854
896 1083 PTGOMWNUZAKCRS-VXNVDRBHSA-N C[C@H](C[C@](C)(O)OC(C)(C)C)O C9H20O3 AlkEthOH_c650
895 255 PUXPSUBLYDOJNF-ZLUOBGJFSA-N C[C@@H](C[C@@H]([C@H](C)O)O)O C6H14O3 AlkEthOH_c598
894 551 QZMWHOONBZWJIL-SVRRBLITSA-N C[C@H](O)O[C@](C)(O)OC(C)(C)C C8H18O4 AlkEthOH_c853
893 1296 VAAOLECQUXVEBY-WDSKDSINSA-N C[C@@H](O)OC(C)(C)O[C@@H](C)O C7H16O4 AlkEthOH_c841
892 242 FHQUDZUTAZYJRH-DTWKUNHWSA-N C[C@@H](C[C@@H](C)O)CC(C)(C)C C10H22O AlkEthOH_c663
891 1760 KTBXQHTYHNEJIZ-VXNVDRBHSA-N C[C@H](C[C@](C)(CC(C)(C)O)O)O C9H20O3 AlkEthOH_c636
890 1784 BGZMJYSMGLKBMB-WDSKDSINSA-N C[C@@H](O)O[C@@H](CC(C)(C)O)O C7H16O4 AlkEthOH_c868
889 779 DCROARXTEKJYGP-VDTYLAMSSA-N C[C@H](O)O[C@@](C)(C(C)(C)O)O C7H16O4 AlkEthOH_c821
888 1163 MOSYFOVTNRSUNJ-SVRRBLITSA-N C[C@H](O)O[C@@](C)(C(C)(C)C)O C8H18O3 AlkEthOH_c820
24 1776 BPDIHEGWJJPPSG-UHFFFAOYSA-N CCCOCO C4H10O2 AlkEthOH_c1160
23 937 LYCAIKOWRPUZTN-UHFFFAOYSA-N C(CO)O C2H6O2 AlkEthOH_c24
22 1086 JDFDHBSESGTDAL-UHFFFAOYSA-N COCCCO C4H10O2 AlkEthOH_c1295
21 410 CHCLGECDSSWNCP-UHFFFAOYSA-N CCOCOC C4H10O2 AlkEthOH_c1283
20 178 AMQJEAYHLZJPGS-UHFFFAOYSA-N CCCCCO C5H12O AlkEthOH_c1135
19 4 NNPPMTNAJDCUHE-UHFFFAOYSA-N CC(C)C C4H10 AlkEthOH_c258
18 1190 KFZMGEQAYNKOFK-UHFFFAOYSA-N CC(C)O C3H8O AlkEthOH_c488
17 30 LRHPLDYGYMQRHN-UHFFFAOYSA-N CCCCO C4H10O AlkEthOH_c1137
16 159 NKDDWNXOKDWJAK-UHFFFAOYSA-N COCOC C3H8O2 AlkEthOH_c1299
15 194 VNKYTQGIUYNRMY-UHFFFAOYSA-N CCCOC C4H10O AlkEthOH_c1144
14 1350 RTZKZFJDLAIYFH-UHFFFAOYSA-N CCOCC C4H10O AlkEthOH_c1266
13 420 OFBQJSOFQDEBGM-UHFFFAOYSA-N CCCCC C5H12 AlkEthOH_c1119
12 317 XNWFRZJHXBZDAG-UHFFFAOYSA-N COCCO C3H8O2 AlkEthOH_c1296
11 1004 RRLWYLINGKISHN-UHFFFAOYSA-N CCOCO C3H8O2 AlkEthOH_c1282
10 1765 VHWYCFISAQVCCP-UHFFFAOYSA-N COCO C2H6O2 AlkEthOH_c1298
9 1884 XOBKSJJDNFUZPF-UHFFFAOYSA-N CCOC C3H8O AlkEthOH_c1163
8 1843 BDERNNFJNOPAEC-UHFFFAOYSA-N CCCO C3H8O AlkEthOH_c1143
7 580 IJDNQMDRQITEOD-UHFFFAOYSA-N CCCC C4H10 AlkEthOH_c1008
6 1678 ATUOYWHBWRKTHZ-UHFFFAOYSA-N CCC C3H8 AlkEthOH_c901
5 203 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO C2H6O AlkEthOH_c1162
4 1798 LCGLNKUTAGEVQW-UHFFFAOYSA-N COC C2H6O AlkEthOH_c1285
3 855 OKKJLVBELUTLKV-UHFFFAOYSA-N CO CH4O AlkEthOH_c1284
2 1891 OTMSDBZUPAUEDD-UHFFFAOYSA-N CC C2H6 AlkEthOH_c38
1 917 VNWKTOKETHGBQD-UHFFFAOYSA-N C CH4 AlkEthOH_c0
0 41 XLYOFNOQVPJJNP-UHFFFAOYSA-N O H2O AlkEthOH_c1302
1035 1896 MDOHWLJLOZQVST-AOOOYVTPSA-N C[C@@]1(CCCCCC[C@@](O1)(C)O)O C10H20O3 AlkEthOH_r368
1034 335 DMTUISLYKAKYLJ-HTQZYQBOSA-N C[C@@]1(COCCCO[C@@](O1)(C)O)O C8H16O5 AlkEthOH_r639
1033 1198 IEHVAEGHHKJJMS-RKDXNWHRSA-N C[C@@]1(CCCCCO[C@@](O1)(C)O)O C9H18O4 AlkEthOH_r397
1032 789 ZABMZJGGOTVPTB-VHSXEESVSA-N C[C@@]1(CCCCCO[C@@](C1)(C)O)O C10H20O3 AlkEthOH_r392
1031 552 OOOAISHHBKBJOO-DTWKUNHWSA-N C[C@@]1(CCCCO[C@@](C1)(C)O)O C9H18O3 AlkEthOH_r417
1030 1149 WMZLAAYDCVXBCL-IUCAKERBSA-N C[C@]1(C[C@@](OCCCCO1)(C)O)O C9H18O4 AlkEthOH_r268
1029 1935 BVOGAHWHIABDFX-GHMZBOCLSA-N C[C@]1(CCCCCC[C@@](C1)(C)O)O C11H22O2 AlkEthOH_r363
1028 1945 DQOVEEXXFSFQRR-OCAPTIKFSA-N C[C@@]1(CCOCC[C@@](O1)(C)O)O C8H16O4 AlkEthOH_r552
1027 181 AZIYGCWVWWZHMB-DTORHVGOSA-N C[C@@]1(CCCCC[C@@](O1)(C)O)O C9H18O3 AlkEthOH_r351
1026 1571 WOSZSIFCZVTZKX-ZJUUUORDSA-N C[C@]1(CCCCOC[C@@](C1)(C)O)O C10H20O3 AlkEthOH_r434
1025 209 KDCXTGKOYYMMFM-SFYZADRCSA-N C[C@@]1(CCCOC[C@@](O1)(C)O)O C8H16O4 AlkEthOH_r485
1024 86 ZNUAJYQSVBNGSS-BDAKNGLRSA-N C[C@@]1(C[C@@H](CCCCOC1)O)O C9H18O3 AlkEthOH_r231
1023 1035 NQSJOVHWPFTQCN-KNVOCYPGSA-N C1CCO[C@@H](C[C@@H](OC1)O)O C7H14O4 AlkEthOH_r78
1022 1902 CZMCBAMCLBILJS-HTQZYQBOSA-N C[C@@H]1COCCCO[C@@](O1)(C)O C8H16O4 AlkEthOH_r1085
1021 1062 OMSDCMZXVRBFHG-BDAKNGLRSA-N C[C@@H]1COCCCC[C@@](O1)(C)O C9H18O3 AlkEthOH_r1074
1020 991 DZZBORHCKZZNPM-BDAKNGLRSA-N C[C@]1(CCCOC[C@@](C1)(C)O)O C9H18O3 AlkEthOH_r480
1019 1408 TXEIASDZXAVKIV-DTWKUNHWSA-N C[C@]1(CCCCOC[C@](O1)(C)O)O C9H18O4 AlkEthOH_r439
1018 205 OWVMVOKHTHLMNX-YUMQZZPRSA-N C[C@]1([C@@](OCCCCO1)(C)O)O C8H16O4 AlkEthOH_r210
1017 816 VZJIVPFEKKNGKR-RNFRBKRXSA-N C1COC[C@@H](C[C@@H](OC1)O)O C7H14O4 AlkEthOH_r135
1016 256 XKGLDWXIVBJDGT-RKDXNWHRSA-N C[C@]1(C[C@](OCCCOC1)(C)O)O C9H18O4 AlkEthOH_r273
1015 887 SOYASNNWJSCWTF-BDAKNGLRSA-N C[C@@H]1OCCCCC[C@@](O1)(C)O C9H18O3 AlkEthOH_r1125
1014 656 SJRBRAXJXVVUTD-YUMQZZPRSA-N C[C@@]1(CCOCO[C@](C1)(C)O)O C8H16O4 AlkEthOH_r574
1013 346 ICURLAUWVFJOKG-OLQVQODUSA-N C1CCO[C@@H](O[C@@H](OC1)O)O C6H12O5 AlkEthOH_r82
1012 1594 OQKKTWAQQDNVBU-JGVFFNPUSA-N C[C@@]1(C[C@](OCCOC1)(C)O)O C8H16O4 AlkEthOH_r283
1011 1167 GKOPSWKYECLVPH-SFYZADRCSA-N C[C@@H]1OCCCOC[C@@](O1)(C)O C8H16O4 AlkEthOH_r1138
24 1225 KTHXBEHDVMTNOH-UHFFFAOYSA-N C1CC(C1)O C4H8O AlkEthOH_r13
23 1250 QMLWSAXEQSBAAQ-UHFFFAOYSA-N C1C(CO1)O C3H6O2 AlkEthOH_r3
22 1306 HDGHQFQMWUTHKL-UHFFFAOYSA-N CC1OCCCO1 C5H10O2 AlkEthOH_r1136
21 831 OVRKATYHWPCGPZ-UHFFFAOYSA-N CC1CCOCC1 C6H12O AlkEthOH_r1012
20 1442 COKZYANJOKKCSV-UHFFFAOYSA-N C1OC(O1)O C2H4O3 AlkEthOH_r181
19 1598 ULAGGPJVDRGWTI-UHFFFAOYSA-N C1COCOCO1 C4H8O3 AlkEthOH_r166
18 982 UHHKSVZZTYJVEG-UHFFFAOYSA-N C1CCCOCC1 C6H12O AlkEthOH_r68
17 1943 CZLMRJZAHXYRIX-UHFFFAOYSA-N C1CCOCOC1 C5H10O2 AlkEthOH_r100
16 13 LMTDPKYREUZYAO-UHFFFAOYSA-N C1COCCOC1 C5H10O2 AlkEthOH_r151
15 276 UAEPNZWRGJTJPN-UHFFFAOYSA-N CC1CCCCC1 C7H14 AlkEthOH_r871
14 1704 XDTMQSROBMDMFD-UHFFFAOYSA-N C1CCCCC1 C6H12 AlkEthOH_r60
13 1000 RYHBNJHYFVUHQT-UHFFFAOYSA-N C1COCCO1 C4H8O2 AlkEthOH_r150
12 1724 HTWIZMNMTWYQRN-UHFFFAOYSA-N CC1OCCO1 C4H8O2 AlkEthOH_r1142
11 923 DHXVGJBLRPWPCS-UHFFFAOYSA-N C1CCOCC1 C5H10O AlkEthOH_r93
10 877 GDOPTJXRTPNYNR-UHFFFAOYSA-N CC1CCCC1 C6H12 AlkEthOH_r858
9 1777 VDFVNEFVBPFDSB-UHFFFAOYSA-N C1COCOC1 C4H8O2 AlkEthOH_r161
8 1628 WYURNTSHIVDZCO-UHFFFAOYSA-N C1CCOC1 C4H8O AlkEthOH_r86
7 1897 VJQHJNIGWOABDZ-UHFFFAOYSA-N CC1COC1 C4H8O AlkEthOH_r1056
6 1088 WNXJIVFYUVYPPR-UHFFFAOYSA-N C1COCO1 C3H6O2 AlkEthOH_r155
5 1616 BDJAEZRIGNCQBZ-UHFFFAOYSA-N CC1CCC1 C5H10 AlkEthOH_r845
4 1482 RGSFGYAAUTVSQA-UHFFFAOYSA-N C1CCCC1 C5H10 AlkEthOH_r58
3 585 ZRCRAZUEBCFETN-UHFFFAOYSA-N CC1OCO1 C3H6O2 AlkEthOH_r1152
2 810 GFAJOMHUNNCCJQ-UHFFFAOYSA-N C1OCO1 C2H4O2 AlkEthOH_r182
1 842 PMPVIKIVABFJJI-UHFFFAOYSA-N C1CCC1 C4H8 AlkEthOH_r51
0 1027 AHHWIHXENZJRFG-UHFFFAOYSA-N C1COC1 C3H6O AlkEthOH_r131