smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc([S-])cc(Cl)c1 149971609 538006538 /nfs/dbraw/zinc/00/65/38/538006538.db2.gz SZCQFGBXBRVLOZ-UHFFFAOYSA-N -1 0 169.636 2.500 50 30 AFEARM C=CCC[C@@H](CC(C)C)C(=O)[O-] 86338561 572916830 /nfs/dbraw/zinc/91/68/30/572916830.db2.gz GKIOPTBQHQARRY-VIFPVBQESA-N -1 0 170.252 2.700 50 30 AFEARM C=CCC[C@H](CC(C)C)C(=O)[O-] 86338555 572916289 /nfs/dbraw/zinc/91/62/89/572916289.db2.gz GKIOPTBQHQARRY-SECBINFHSA-N -1 0 170.252 2.700 50 30 AFEARM C=CCCCCCCCC(=O)[O-] 1850646 574411598 /nfs/dbraw/zinc/41/15/98/574411598.db2.gz KHAVLLBUVKBTBG-UHFFFAOYSA-N -1 0 170.252 2.988 50 30 endogenous,in-man AFEARM [O-]N=Cc1c(Cl)cccc1Cl 254766820 487133594 /nfs/dbraw/zinc/13/35/94/487133594.db2.gz YBSXDWIAUZOFFV-UHFFFAOYSA-N -1 0 190.029 2.802 50 30 AFEARM CCCCCCCCC(=O)[O-] 1529234 342946628 /nfs/dbraw/zinc/94/66/28/342946628.db2.gz FBUKVWPVBMHYJY-UHFFFAOYSA-N -1 0 158.241 2.822 50 30 endogenous,in-man AFEARM CCCCCC/C=C/C(=O)[O-] 1664874 342955211 /nfs/dbraw/zinc/95/52/11/342955211.db2.gz ADLXTJMPCFOTOO-BQYQJAHWSA-N -1 0 156.225 2.598 50 30 biogenic,in-vitro AFEARM C#CCCCCCCCCC(=O)[O-] 2015667 166015947 /nfs/dbraw/zinc/01/59/47/166015947.db2.gz OAOUTNMJEFWJPO-UHFFFAOYSA-N -1 0 182.263 2.825 50 30 biogenic,in-vitro AFEARM C#CC[C@@H](CCCCCC)C(=O)[O-] 5820552 166032133 /nfs/dbraw/zinc/03/21/33/166032133.db2.gz DUQSBRQHALCSLC-JTQLQIEISA-N -1 0 182.263 2.681 50 30 in-vitro AFEARM C#CC[C@H](CCCCCC)C(=O)[O-] 1544239 166035008 /nfs/dbraw/zinc/03/50/08/166035008.db2.gz DUQSBRQHALCSLC-SNVBAGLBSA-N -1 0 182.263 2.681 50 30 in-vitro AFEARM C/C(=N/O)c1ccc(Cl)cc1 12341204 166052783 /nfs/dbraw/zinc/05/27/83/166052783.db2.gz KAXTWDXRCMICEQ-POHAHGRESA-N -1 0 169.611 2.538 50 30 AFEARM C=C(C)CCc1ccccc1C(=O)[O-] 2579557 166116745 /nfs/dbraw/zinc/11/67/45/166116745.db2.gz ADJFZQOJOUUEIW-UHFFFAOYSA-N -1 0 190.242 2.894 50 30 AFEARM C=C(C)CCCCCCC(=O)[O-] 2579550 166116872 /nfs/dbraw/zinc/11/68/72/166116872.db2.gz VWFMEXVXKGDPSA-UHFFFAOYSA-N -1 0 170.252 2.988 50 30 AFEARM C=C(C)CCCCCC(=O)[O-] 2579549 166117083 /nfs/dbraw/zinc/11/70/83/166117083.db2.gz KNZICJALHORLPJ-UHFFFAOYSA-N -1 0 156.225 2.598 50 30 AFEARM C=C(C)CCc1cccc(C(=O)[O-])c1 2579565 166117732 /nfs/dbraw/zinc/11/77/32/166117732.db2.gz JSGQZLAIFKEWHX-UHFFFAOYSA-N -1 0 190.242 2.894 50 30 AFEARM C=C(C)CCc1ccc(C(=O)[O-])cc1 2579573 166117972 /nfs/dbraw/zinc/11/79/72/166117972.db2.gz KOWOWWAAKMHVKB-UHFFFAOYSA-N -1 0 190.242 2.894 50 30 AFEARM C=C(C)Cc1ccc(C(=O)[O-])cc1 2579572 166126095 /nfs/dbraw/zinc/12/60/95/166126095.db2.gz SAMZPPSIMZAULA-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=C(C)Cc1cccc(C(=O)[O-])c1 2579564 166127004 /nfs/dbraw/zinc/12/70/04/166127004.db2.gz PKDZECNFLPVYEP-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=C(C)Cc1ccccc1C(=O)[O-] 2579556 166127795 /nfs/dbraw/zinc/12/77/95/166127795.db2.gz QUNRQXGPRIHLSA-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=C(Cl)CCCCCC(=O)[O-] 2579541 166137235 /nfs/dbraw/zinc/13/72/35/166137235.db2.gz DUSFOSYCKNWILH-UHFFFAOYSA-N -1 0 176.643 2.774 50 30 AFEARM C=C(Cl)Cc1ccc(C(=O)[O-])cc1 2579568 166138022 /nfs/dbraw/zinc/13/80/22/166138022.db2.gz BRFGVMJSXXVILU-UHFFFAOYSA-N -1 0 196.633 2.680 50 30 AFEARM C=C(Cl)Cc1ccccc1C(=O)[O-] 2579552 166140455 /nfs/dbraw/zinc/14/04/55/166140455.db2.gz VNIUVKHWLVUEPR-UHFFFAOYSA-N -1 0 196.633 2.680 50 30 AFEARM C=C(Cl)Cc1cccc(C(=O)[O-])c1 2579560 166140585 /nfs/dbraw/zinc/14/05/85/166140585.db2.gz MBLVWHPSIOORAS-UHFFFAOYSA-N -1 0 196.633 2.680 50 30 AFEARM C=CCC1(C(=O)[O-])CCCCC1 39259280 166163879 /nfs/dbraw/zinc/16/38/79/166163879.db2.gz UDJNPRFNQMRERB-UHFFFAOYSA-N -1 0 168.236 2.598 50 30 AFEARM C=CCC[C@H](C(=O)[O-])c1ccccc1 34540029 166168978 /nfs/dbraw/zinc/16/89/78/166168978.db2.gz LXIOHNZHJXHBTO-NSHDSACASA-N -1 0 190.242 2.821 50 30 in-vitro AFEARM C=CCCc1ccccc1C(=O)[O-] 2579551 166169144 /nfs/dbraw/zinc/16/91/44/166169144.db2.gz HJKLHHDCAKYZRX-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=CCCc1cccc(C(=O)[O-])c1 2579559 166169415 /nfs/dbraw/zinc/16/94/15/166169415.db2.gz RIBHGSBRURDWDC-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=CCCc1ccc(C(=O)[O-])cc1 2579567 166170628 /nfs/dbraw/zinc/17/06/28/166170628.db2.gz BSXPMRFSNMSKMC-UHFFFAOYSA-N -1 0 176.215 2.503 50 30 AFEARM C=CCC[C@@H](C(=O)[O-])c1ccccc1 34540031 166171074 /nfs/dbraw/zinc/17/10/74/166171074.db2.gz LXIOHNZHJXHBTO-LLVKDONJSA-N -1 0 190.242 2.821 50 30 in-vitro AFEARM C=CCOC(=S)[N-]c1ccccc1 34160682 166195631 /nfs/dbraw/zinc/19/56/31/166195631.db2.gz LQQGWLWUFQVGAB-UHFFFAOYSA-N -1 0 193.271 2.586 50 30 AFEARM C=CCSc1ccccc1C(=O)[O-] 1657326 166198396 /nfs/dbraw/zinc/19/83/96/166198396.db2.gz HIRIQIRVZSKIBG-UHFFFAOYSA-N -1 0 194.255 2.663 50 30 in-vitro AFEARM C=CC[C@@H](Cc1ccccc1)C(=O)[O-] 6692295 166200130 /nfs/dbraw/zinc/20/01/30/166200130.db2.gz VDJGCNARLOCVIY-NSHDSACASA-N -1 0 190.242 2.506 50 30 AFEARM C=CC[C@@H]1CCCC/C1=C\C(=O)[O-] 31688722 166200157 /nfs/dbraw/zinc/20/01/57/166200157.db2.gz WNBPHPPUTNLABS-NCXKZPMSSA-N -1 0 180.247 2.764 50 30 AFEARM C=CC[C@H](Cc1ccccc1)C(=O)[O-] 1433093 166203322 /nfs/dbraw/zinc/20/33/22/166203322.db2.gz VDJGCNARLOCVIY-LLVKDONJSA-N -1 0 190.242 2.506 50 30 AFEARM C=CC[C@H]1CCCC/C1=C\C(=O)[O-] 4528875 166204675 /nfs/dbraw/zinc/20/46/75/166204675.db2.gz WNBPHPPUTNLABS-WKMLFNHBSA-N -1 0 180.247 2.764 50 30 AFEARM CC(C)c1ccc(C([O-])=CC=O)cc1 101837645 166629339 /nfs/dbraw/zinc/62/93/39/166629339.db2.gz NGIJJKCNSNMZLK-UHFFFAOYSA-N -1 0 190.242 2.582 50 30 AFEARM CCCCC#Cc1ccc(C(=O)[O-])o1 2383421 166841886 /nfs/dbraw/zinc/84/18/86/166841886.db2.gz LXFGRCRCBLJJTD-UHFFFAOYSA-N -1 0 192.214 2.520 50 30 AFEARM CCCCCC/C=C(/C)C(=O)[O-] 60298902 166848201 /nfs/dbraw/zinc/84/82/01/166848201.db2.gz CPWJZWLDRWODFP-HJWRWDBZSA-N -1 0 170.252 2.988 50 30 AFEARM N#Cc1c(Cl)ccc([O-])c1Cl 2027155 169114114 /nfs/dbraw/zinc/11/41/14/169114114.db2.gz JAIIUXZFGCEYAH-UHFFFAOYSA-N -1 0 188.013 2.571 50 30 AFEARM N#Cc1cc(Cl)c([O-])c(Cl)c1 1995116 169117119 /nfs/dbraw/zinc/11/71/19/169117119.db2.gz YRSSHOVRSMQULE-UHFFFAOYSA-N -1 0 188.013 2.571 50 30 AFEARM N#Cc1cc(Cl)ccc1[S-] 52856082 169117366 /nfs/dbraw/zinc/11/73/66/169117366.db2.gz RAJVMVYZMSFNIC-UHFFFAOYSA-N -1 0 169.636 2.500 50 30 AFEARM N#Cc1cc(O)cc(-c2ccccc2)c1 65341265 169117864 /nfs/dbraw/zinc/11/78/64/169117864.db2.gz XBLWYBDRUBPMAI-UHFFFAOYSA-N -1 0 195.221 2.931 50 30 in-vitro AFEARM N#Cc1ccc(Cl)c(Cl)c1[O-] 196600922 169122072 /nfs/dbraw/zinc/12/20/72/169122072.db2.gz PKURWWNWSLXZHM-UHFFFAOYSA-N -1 0 188.013 2.571 50 30 AFEARM [O-]/N=C/c1ccccc1C(F)(F)F 1855607 169313557 /nfs/dbraw/zinc/31/35/57/169313557.db2.gz GBZLIAANNYDSOB-LFYBBSHMSA-N -1 0 189.136 2.514 50 30 in-vitro AFEARM [O-]/N=C/c1cccc(C(F)(F)F)c1 4795568 169313949 /nfs/dbraw/zinc/31/39/49/169313949.db2.gz GIONPAPDKZQLTK-LFYBBSHMSA-N -1 0 189.136 2.514 50 30 in-vitro AFEARM [O-]/N=C/c1c(Cl)cccc1Cl 4582627 169314342 /nfs/dbraw/zinc/31/43/42/169314342.db2.gz YBSXDWIAUZOFFV-ONNFQVAWSA-N -1 0 190.029 2.802 50 30 in-vitro AFEARM [O-]/N=C/c1ccc(Cl)cc1Cl 4705953 169314344 /nfs/dbraw/zinc/31/43/44/169314344.db2.gz ONJQBRVMFRQQIG-ONNFQVAWSA-N -1 0 190.029 2.802 50 30 in-vitro AFEARM [O-]/N=C/c1ccc(C(F)(F)F)cc1 1855603 169314506 /nfs/dbraw/zinc/31/45/06/169314506.db2.gz MNDYDYTXPOFXLS-LFYBBSHMSA-N -1 0 189.136 2.514 50 30 in-vitro AFEARM [O-]/N=C\c1ccc(Cl)cc1Cl 100299958 169314939 /nfs/dbraw/zinc/31/49/39/169314939.db2.gz ONJQBRVMFRQQIG-WMZJFQQLSA-N -1 0 190.029 2.802 50 30 AFEARM [O-]/N=C\c1c(Cl)cccc1Cl 100067942 169315359 /nfs/dbraw/zinc/31/53/59/169315359.db2.gz YBSXDWIAUZOFFV-WMZJFQQLSA-N -1 0 190.029 2.802 50 30 AFEARM O=CC=C([O-])c1cccc2ccccc12 101836009 169396433 /nfs/dbraw/zinc/39/64/33/169396433.db2.gz KCKPOTAUKYJUEG-UHFFFAOYSA-N -1 0 198.221 2.612 50 30 AFEARM O=CC=C([O-])c1ccc2ccccc2c1 101836340 169396727 /nfs/dbraw/zinc/39/67/27/169396727.db2.gz JUNLIRUNUBSFPN-UHFFFAOYSA-N -1 0 198.221 2.612 50 30 AFEARM N#CCCCCCCCCC(=O)[O-] 1690084 171000959 /nfs/dbraw/zinc/00/09/59/171000959.db2.gz XAMQDDUUJRMAQX-UHFFFAOYSA-N -1 0 183.251 2.715 50 30 AFEARM N#CC=C([O-])c1cc2ccccc2o1 2037392 171004250 /nfs/dbraw/zinc/00/42/50/171004250.db2.gz GCABLKFGYPIVFC-UHFFFAOYSA-N -1 0 185.182 2.529 50 30 AFEARM C=CCCCCC(C)(C)C(=O)[O-] 2578835 171007835 /nfs/dbraw/zinc/00/78/35/171007835.db2.gz ZYBZYDVRLQSWGG-UHFFFAOYSA-N -1 0 170.252 2.844 50 30 AFEARM N#CC=C([O-])c1c(F)cccc1Cl 16159894 171030271 /nfs/dbraw/zinc/03/02/71/171030271.db2.gz VABHMTVOJXTKAU-UHFFFAOYSA-N -1 0 197.596 2.575 50 30 AFEARM N#Cc1ccc([S-])c(Cl)c1 62790336 171103495 /nfs/dbraw/zinc/10/34/95/171103495.db2.gz GQKVKWCEOWGZLU-UHFFFAOYSA-N -1 0 169.636 2.500 50 30 AFEARM O=C1CC(=O)CC(c2cccs2)C1 95093690 171136201 /nfs/dbraw/zinc/13/62/01/171136201.db2.gz FLXYAARDDKWMSF-ZETCQYMHSA-N -1 0 194.255 2.637 50 30 AFEARM O=C1C=C([O-])c2cccc3cccc1c23 100081252 171143798 /nfs/dbraw/zinc/14/37/98/171143798.db2.gz DXBYIIARRIMNFJ-UHFFFAOYSA-N -1 0 196.205 2.935 50 30 AFEARM C=CCCCCCCC(=O)[O-] 2010892 171207991 /nfs/dbraw/zinc/20/79/91/171207991.db2.gz AWQOXJOAQMCOED-UHFFFAOYSA-N -1 0 156.225 2.598 50 30 biogenic,in-vitro AFEARM CC#CCCCCCCCC(=O)[O-] 2090280 171220775 /nfs/dbraw/zinc/22/07/75/171220775.db2.gz ZOYDMFOVPQMSPJ-UHFFFAOYSA-N -1 0 182.263 2.825 50 30 biogenic,in-vitro AFEARM [O-]/N=C(\Cl)c1ccc(Cl)cc1 100007692 207354551 /nfs/dbraw/zinc/35/45/51/207354551.db2.gz JPBNMRDGFBFKLT-YFHOEESVSA-N -1 0 190.029 2.715 50 30 in-vitro AFEARM CCCCCCC/C=C/C(=O)[O-] 1691018 342959060 /nfs/dbraw/zinc/95/90/60/342959060.db2.gz WXBXVVIUZANZAU-CMDGGOBGSA-N -1 0 170.252 2.988 50 30 endogenous,in-man AFEARM CCCCCC/C=C/CC(=O)[O-] 2510098 342973361 /nfs/dbraw/zinc/97/33/61/342973361.db2.gz CPVUNKGURQKKKX-BQYQJAHWSA-N -1 0 170.252 2.988 50 30 in-vitro AFEARM CCCCCCCC[P@@](=O)([O-])O 2565967 342977342 /nfs/dbraw/zinc/97/73/42/342977342.db2.gz NJGCRMAPOWGWMW-UHFFFAOYSA-N -1 0 194.211 2.525 50 30 AFEARM [O-]/N=C(/Cl)c1ccc(Cl)cc1 4530426 342992893 /nfs/dbraw/zinc/99/28/93/342992893.db2.gz JPBNMRDGFBFKLT-JXMROGBWSA-N -1 0 190.029 2.715 50 30 AFEARM CCCCCCC/C=C\C(=O)[O-] 32838971 343103707 /nfs/dbraw/zinc/10/37/07/343103707.db2.gz WXBXVVIUZANZAU-HJWRWDBZSA-N -1 0 170.252 2.988 50 30 in-vitro AFEARM C=CC1(CC(=O)[O-])CCCCC1 34412836 343118559 /nfs/dbraw/zinc/11/85/59/343118559.db2.gz KETHUMMFMXZPGN-UHFFFAOYSA-N -1 0 168.236 2.598 50 30 AFEARM CCCCCC/C=C\C(=O)[O-] 79979469 343590443 /nfs/dbraw/zinc/59/04/43/343590443.db2.gz ADLXTJMPCFOTOO-FPLPWBNLSA-N -1 0 156.225 2.598 50 30 endogenous,in-man AFEARM CCc1ccc(C([O-])=CC=O)cc1 100619752 343718936 /nfs/dbraw/zinc/71/89/36/343718936.db2.gz IRQYAUFMCHIQHI-BQYQJAHWSA-N -1 0 176.215 2.503 50 30 in-vitro AFEARM N#Cc1cc(Cl)c([O-])cc1Cl 142967511 344016189 /nfs/dbraw/zinc/01/61/89/344016189.db2.gz LIDUSYSXQFAHHK-UHFFFAOYSA-N -1 0 188.013 2.571 50 30 AFEARM ON=C1c2ccccc2-c2ccccc21 49755 351267851 /nfs/dbraw/zinc/26/78/51/351267851.db2.gz CRNNFEKVPRFZKJ-UHFFFAOYSA-N -1 0 195.221 2.894 50 30 in-vitro AFEARM Oc1ccc(/N=C/c2cccnc2)cc1 45935 351268076 /nfs/dbraw/zinc/26/80/76/351268076.db2.gz AJLFEWZCUAQSFP-NTEUORMPSA-N -1 0 198.225 2.538 50 30 AFEARM N#CCC(=O)c1ccc2ccccc2c1 1700218 351295946 /nfs/dbraw/zinc/29/59/46/351295946.db2.gz GTEKTBPHQPYBPS-UHFFFAOYSA-N -1 0 195.221 2.936 50 30 AFEARM [O-]N=Cc1ccccc1C(F)(F)F 242495341 351827787 /nfs/dbraw/zinc/82/77/87/351827787.db2.gz GBZLIAANNYDSOB-UHFFFAOYSA-N -1 0 189.136 2.514 50 30 AFEARM [O-]N=Cc1ccc(Cl)cc1Cl 242592229 351828027 /nfs/dbraw/zinc/82/80/27/351828027.db2.gz ONJQBRVMFRQQIG-UHFFFAOYSA-N -1 0 190.029 2.802 50 30 AFEARM [O-]N=C(Cl)c1ccccc1Cl 252586298 351840795 /nfs/dbraw/zinc/84/07/95/351840795.db2.gz OXNDXWTURCMXJF-UHFFFAOYSA-N -1 0 190.029 2.715 50 30 AFEARM