smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC([O-])=C(C=O)C(=O)c1ccccc1 87196402 537937320 /nfs/dbraw/zinc/93/73/20/537937320.db2.gz SGYMAPGMHSDLCX-SNVBAGLBSA-N -1 1 190.198 1.273 50 30 ADEAMM CC(=O)C(C=O)=C([O-])c1ccccc1 87196402 537937327 /nfs/dbraw/zinc/93/73/27/537937327.db2.gz SGYMAPGMHSDLCX-SNVBAGLBSA-N -1 1 190.198 1.273 50 30 ADEAMM CC([O-])=C(C=O)C(=O)c1ccccc1 87196408 537938639 /nfs/dbraw/zinc/93/86/39/537938639.db2.gz SGYMAPGMHSDLCX-JTQLQIEISA-N -1 1 190.198 1.273 50 30 ADEAMM CC(=O)C(C=O)=C([O-])c1ccccc1 87196408 537938645 /nfs/dbraw/zinc/93/86/45/537938645.db2.gz SGYMAPGMHSDLCX-JTQLQIEISA-N -1 1 190.198 1.273 50 30 ADEAMM CC(C)(C#N)C(C)(C)c1nnn[n-]1 52306 1424298778 /nfs/dbraw/zinc/29/87/78/1424298778.db2.gz XTTUDGKWTOHWNT-UHFFFAOYSA-N -1 1 179.227 1.027 50 30 ADEAMM [O-]/N=C(C(/Cl)=N/O)\c1ccccc1 102780202 1169137511 /nfs/dbraw/zinc/13/75/11/1169137511.db2.gz FARFIAJORVWDPE-WAKDDQPJSA-N -1 1 198.609 1.891 50 30 ADEAMM O=CC(=C[O-])c1cccc(F)c1 101704916 573881604 /nfs/dbraw/zinc/88/16/04/573881604.db2.gz UEGJLVIVIDWGSB-UHFFFAOYSA-N -1 1 166.151 1.307 50 30 ADEAMM N#Cc1c([O-])cccc1Cl 6505305 486710464 /nfs/dbraw/zinc/71/04/64/486710464.db2.gz QAZAWPCTVDEZCT-UHFFFAOYSA-N -1 1 153.568 1.917 50 30 in-vitro ADEAMM COC(=O)C(=C[O-])c1cccc(F)c1 199072902 487014749 /nfs/dbraw/zinc/01/47/49/487014749.db2.gz OSRZZYORKPRUEQ-VIFPVBQESA-N -1 1 196.177 1.281 50 30 ADEAMM CCC(=O)c1cccc(C#N)c1[O-] 238245077 491045784 /nfs/dbraw/zinc/04/57/84/491045784.db2.gz QTYDJDPFLBFFOC-UHFFFAOYSA-N -1 1 175.187 1.857 50 30 in-vitro ADEAMM CC/C(=N\[O-])c1ccccc1O 159217 342929756 /nfs/dbraw/zinc/92/97/56/342929756.db2.gz JJMSLHJQXBZCAI-CSKARUKUSA-N -1 1 165.192 1.981 50 30 ADEAMM CC(C)=NNc1ccc(=S)[n-]n1 294330 342932886 /nfs/dbraw/zinc/93/28/86/342932886.db2.gz SLXGQPJQCMNWAA-UHFFFAOYSA-N -1 1 182.252 1.947 50 30 ADEAMM CCCC(=O)c1c([O-])cc(C)oc1=O 100661229 343719813 /nfs/dbraw/zinc/71/98/13/343719813.db2.gz ZBZPXCSVZBFCKW-SECBINFHSA-N -1 1 196.202 1.002 50 30 ADEAMM C#CCOc1ccccc1/C=N/[O-] 100196098 166029443 /nfs/dbraw/zinc/02/94/43/166029443.db2.gz VMONQQVWIPRJJI-DHZHZOJOSA-N -1 1 175.187 1.507 50 30 ADEAMM C/C(=N/[O-])[C@@H]1OC(C)(C)OC1(C)C 12350224 166051757 /nfs/dbraw/zinc/05/17/57/166051757.db2.gz KTBNKLBFIKIPOY-LOBLAWFCSA-N -1 1 187.239 1.767 50 30 ADEAMM C/C(=N/[O-])[C@H]1OC(C)(C)OC1(C)C 8775349 166052929 /nfs/dbraw/zinc/05/29/29/166052929.db2.gz KTBNKLBFIKIPOY-LWYMYGMPSA-N -1 1 187.239 1.767 50 30 ADEAMM C/C(=N\[O-])c1ccccc1O 96341898 166053030 /nfs/dbraw/zinc/05/30/30/166053030.db2.gz JZXBPZWZZOXDFB-RMKNXTFCSA-N -1 1 151.165 1.590 50 30 in-vitro ADEAMM C/C(=N/[O-])c1ccc(O)cc1O 15045721 166053538 /nfs/dbraw/zinc/05/35/38/166053538.db2.gz FQPRUMXSHZSJGM-UITAMQMPSA-N -1 1 167.164 1.296 50 30 ADEAMM C/C(=N/[O-])c1cscn1 95704689 166053931 /nfs/dbraw/zinc/05/39/31/166053931.db2.gz YFQLOVCNGQOSHY-DAXSKMNVSA-N -1 1 142.183 1.341 50 30 ADEAMM C/C(=N/[O-])c1ccco1 95851157 166054128 /nfs/dbraw/zinc/05/41/28/166054128.db2.gz RCUXWEHXMOUJCX-ALCCZGGFSA-N -1 1 125.127 1.478 50 30 ADEAMM C/C(=N/[O-])c1ccccc1O 100010441 166054499 /nfs/dbraw/zinc/05/44/99/166054499.db2.gz JZXBPZWZZOXDFB-TWGQIWQCSA-N -1 1 151.165 1.590 50 30 ADEAMM C/C(=N\[O-])c1ccco1 12866695 166054526 /nfs/dbraw/zinc/05/45/26/166054526.db2.gz RCUXWEHXMOUJCX-FNORWQNLSA-N -1 1 125.127 1.478 50 30 ADEAMM C/C(=N\[O-])c1ccc(O)cc1O 100032746 166054797 /nfs/dbraw/zinc/05/47/97/166054797.db2.gz FQPRUMXSHZSJGM-WEVVVXLNSA-N -1 1 167.164 1.296 50 30 biogenic,in-vitro ADEAMM C/C(=N\[O-])c1sc2ncnn2c1C 100924438 166057118 /nfs/dbraw/zinc/05/71/18/166057118.db2.gz HWSJBGREERNYAV-ONNFQVAWSA-N -1 1 196.235 1.297 50 30 ADEAMM CC([O-])=CC(=O)C(F)(F)F 6022760 166057950 /nfs/dbraw/zinc/05/79/50/166057950.db2.gz GEGQNWRDBRXWDX-IHWYPQMZSA-N -1 1 154.087 1.580 50 30 ADEAMM C=C(C)CSc1nc(N)cc(=O)[n-]1 18097810 166124791 /nfs/dbraw/zinc/12/47/91/166124791.db2.gz TYMIWXSTBSUNGN-UHFFFAOYSA-N -1 1 197.263 1.020 50 30 ADEAMM C=C(C)CSc1nc(C)cc(=O)[n-]1 12139843 166124811 /nfs/dbraw/zinc/12/48/11/166124811.db2.gz AWFGXORACCBFTC-UHFFFAOYSA-N -1 1 196.275 1.747 50 30 ADEAMM C=CCOc1cc(C=O)ccc1[O-] 34591420 166196796 /nfs/dbraw/zinc/19/67/96/166196796.db2.gz GUSZIMPCXDGFQM-UHFFFAOYSA-N -1 1 178.187 1.770 50 30 ADEAMM C=CCSc1nc(C)cc(=O)[n-]1 18088325 166198226 /nfs/dbraw/zinc/19/82/26/166198226.db2.gz JOFZOGAPEWTUMI-UHFFFAOYSA-N -1 1 182.248 1.356 50 30 ADEAMM C=CCSc1nc(N)cc(=O)[n-]1 18067710 166198288 /nfs/dbraw/zinc/19/82/88/166198288.db2.gz NWUWAZUYYDWUPO-UHFFFAOYSA-N -1 1 183.236 1.043 50 30 ADEAMM C=CCSc1nccc(=O)[n-]1 8684318 166198450 /nfs/dbraw/zinc/19/84/50/166198450.db2.gz IXYYEODNJXCPPT-UHFFFAOYSA-N -1 1 168.221 1.048 50 30 ADEAMM C=CCSc1ncc(C)c(=O)[n-]1 5594628 166198621 /nfs/dbraw/zinc/19/86/21/166198621.db2.gz CVYULNJRCJSOMY-UHFFFAOYSA-N -1 1 182.248 1.356 50 30 ADEAMM C=CCc1cc(C=O)cc(OC)c1[O-] 1461676 166206749 /nfs/dbraw/zinc/20/67/49/166206749.db2.gz IJGXTTPJTDSRBO-UHFFFAOYSA-N -1 1 192.214 1.942 50 30 in-vitro ADEAMM C=CCc1c(Cl)nc(N)[n-]c1=O 8729797 166206939 /nfs/dbraw/zinc/20/69/39/166206939.db2.gz GDZVRXXTZHBWDM-UHFFFAOYSA-N -1 1 185.614 1.146 50 30 ADEAMM C=CCc1cc(C#N)ccc1[O-] 1562024 166206981 /nfs/dbraw/zinc/20/69/81/166206981.db2.gz ORYLHBCOOJPTRE-UHFFFAOYSA-N -1 1 159.188 1.992 50 30 ADEAMM C=CCc1c([O-])nc(C2CC2)[nH]c1=O 66323427 166207164 /nfs/dbraw/zinc/20/71/64/166207164.db2.gz ZTOIYCPSBBDXHY-UHFFFAOYSA-N -1 1 192.218 1.081 50 30 in-vitro ADEAMM C=CCc1c(C)nc(SC)[n-]c1=O 18058384 166207174 /nfs/dbraw/zinc/20/71/74/166207174.db2.gz PJQCYYYPVNSTOK-UHFFFAOYSA-N -1 1 196.275 1.529 50 30 ADEAMM C=CCn1c(CCCO)n[n-]c1=S 5668221 166208354 /nfs/dbraw/zinc/20/83/54/166208354.db2.gz SJLNLYCHKLPFFW-UHFFFAOYSA-N -1 1 199.279 1.052 50 30 ADEAMM C=CCn1c(C)n[n-]c1=S 3296825 166208441 /nfs/dbraw/zinc/20/84/41/166208441.db2.gz AMYLVBJMISUQDV-UHFFFAOYSA-N -1 1 155.226 1.435 50 30 in-vitro ADEAMM C=CCn1c(COC)n[n-]c1=S 6735406 166208573 /nfs/dbraw/zinc/20/85/73/166208573.db2.gz LPTPGPHLRQRFSG-UHFFFAOYSA-N -1 1 185.252 1.273 50 30 ADEAMM C=CCn1c(C(C)(C)O)n[n-]c1=S 16957876 166208716 /nfs/dbraw/zinc/20/87/16/166208716.db2.gz IWVXAMNVFVTCJS-UHFFFAOYSA-N -1 1 199.279 1.354 50 30 ADEAMM C=CCn1cn[n-]c1=S 4593968 166210734 /nfs/dbraw/zinc/21/07/34/166210734.db2.gz YOJMCUNJVJCMGP-UHFFFAOYSA-N -1 1 141.199 1.127 50 30 in-vitro ADEAMM CC(=N[O-])c1ccccc1O 242543435 166230805 /nfs/dbraw/zinc/23/08/05/166230805.db2.gz JZXBPZWZZOXDFB-UHFFFAOYSA-N -1 1 151.165 1.590 50 30 ADEAMM CC(=O)C1=C([O-])c2ccccc2C1=O 100709913 166237158 /nfs/dbraw/zinc/23/71/58/166237158.db2.gz KORQFSMIUXHWJX-UHFFFAOYSA-N -1 1 188.182 1.741 50 30 ADEAMM CC(=O)c1cc(C#N)ccc1[O-] 2575299 166315950 /nfs/dbraw/zinc/31/59/50/166315950.db2.gz HSZUUVJFZOGAMB-UHFFFAOYSA-N -1 1 161.160 1.466 50 30 in-vitro ADEAMM CC(=O)c1cc(C#N)c(N)cc1[O-] 2551124 166316136 /nfs/dbraw/zinc/31/61/36/166316136.db2.gz VAXODCHUNJTZSO-UHFFFAOYSA-N -1 1 176.175 1.049 50 30 ADEAMM CC(=O)c1cccc(C#N)c1[O-] 39073896 166327740 /nfs/dbraw/zinc/32/77/40/166327740.db2.gz BXOIBVZQPXILDX-UHFFFAOYSA-N -1 1 161.160 1.466 50 30 in-vitro ADEAMM CC(C)(C)C1=NOC(=N/[O-])/C1=N\O 13801765 166348018 /nfs/dbraw/zinc/34/80/18/166348018.db2.gz PMYPXRSZTCCALD-NDFHIPMUSA-N -1 1 185.183 1.037 50 30 ADEAMM CC(C)(C)C1=NOC(=N/O)/C1=N\[O-] 13801765 166348022 /nfs/dbraw/zinc/34/80/22/166348022.db2.gz PMYPXRSZTCCALD-NDFHIPMUSA-N -1 1 185.183 1.037 50 30 ADEAMM CC(C)(C)c1[n-][nH]c(=O)c1CCC#N 74942041 166381287 /nfs/dbraw/zinc/38/12/87/166381287.db2.gz SVQSFJKADWCDGC-UHFFFAOYSA-N -1 1 193.250 1.869 50 30 in-vitro ADEAMM CC(C)(C)c1ccc(C#N)c(=O)[n-]1 32498048 166384332 /nfs/dbraw/zinc/38/43/32/166384332.db2.gz GQRGMRVSJVMBMH-UHFFFAOYSA-N -1 1 176.219 1.544 50 30 in-vitro ADEAMM CC(C)Cc1ccc(C#N)c(=O)[n-]1 39239477 166500123 /nfs/dbraw/zinc/50/01/23/166500123.db2.gz XFALEPMMKPRCIU-UHFFFAOYSA-N -1 1 176.219 1.445 50 30 ADEAMM CCCc1cc(C#N)c([O-])cn1 95099930 167098384 /nfs/dbraw/zinc/09/83/84/167098384.db2.gz LSJWFRRJCKCMPW-UHFFFAOYSA-N -1 1 162.192 1.611 50 30 ADEAMM CCCc1cc(C)[n-]c(=O)c1C#N 89157593 167099202 /nfs/dbraw/zinc/09/92/02/167099202.db2.gz XXEAVIQHEGQVSD-UHFFFAOYSA-N -1 1 176.219 1.508 50 30 in-vitro ADEAMM CCCc1[nH]c(=S)[n-]c(=O)c1C#N 5009602 167111617 /nfs/dbraw/zinc/11/16/17/167111617.db2.gz BETUEMGGSALGFH-UHFFFAOYSA-N -1 1 195.247 1.669 50 30 ADEAMM CCOC(=O)c1ccc(/C=N/[O-])nc1 174438 167367924 /nfs/dbraw/zinc/36/79/24/167367924.db2.gz SBAKKPVGCGIPNQ-IZZDOVSWSA-N -1 1 194.190 1.066 50 30 ADEAMM CCc1[nH]c(=S)[n-]c(=O)c1C#N 7996755 167764524 /nfs/dbraw/zinc/76/45/24/167764524.db2.gz HISFLXZFRLWAGH-UHFFFAOYSA-N -1 1 181.220 1.279 50 30 ADEAMM COC(=O)c1cc(/C=N/[O-])oc1C 20282091 168127022 /nfs/dbraw/zinc/12/70/22/168127022.db2.gz KBDSPBBDGPFZMC-RUDMXATFSA-N -1 1 183.163 1.183 50 30 ADEAMM COC(=O)c1ccc(/C=N/[O-])cc1 3349428 168130924 /nfs/dbraw/zinc/13/09/24/168130924.db2.gz VVHXCSFDEMZQFY-UXBLZVDNSA-N -1 1 179.175 1.281 50 30 in-vitro ADEAMM COC(=O)c1ccc(C#N)c([O-])c1 52508000 168131562 /nfs/dbraw/zinc/13/15/62/168131562.db2.gz VDEARWYDVSYTNZ-UHFFFAOYSA-N -1 1 177.159 1.050 50 30 ADEAMM COc1cc(/C=N/[O-])cc(OC)c1O 95627756 168226421 /nfs/dbraw/zinc/22/64/21/168226421.db2.gz HWNAFGCZZCDVBB-BJMVGYQFSA-N -1 1 197.190 1.218 50 30 ADEAMM COc1cc(/C=N/[O-])cc(OC)c1 15046798 168226505 /nfs/dbraw/zinc/22/65/05/168226505.db2.gz XSZCYTHSFYOECU-UXBLZVDNSA-N -1 1 181.191 1.512 50 30 in-vitro ADEAMM COc1cc(/C=N/[O-])cc2c1OCO2 2529998 168226591 /nfs/dbraw/zinc/22/65/91/168226591.db2.gz WXCBBCXOXMEZDJ-ONNFQVAWSA-N -1 1 195.174 1.232 50 30 ADEAMM COc1cc(/C=N/[O-])ccc1F 2529988 168226754 /nfs/dbraw/zinc/22/67/54/168226754.db2.gz OSHXITUOVSGYKI-BJMVGYQFSA-N -1 1 169.155 1.642 50 30 ADEAMM COc1cc(C#N)cc(OC)c1[O-] 21300069 168228062 /nfs/dbraw/zinc/22/80/62/168228062.db2.gz JKPLQGXXESDJLY-UHFFFAOYSA-N -1 1 179.175 1.281 50 30 ADEAMM COc1cc([O-])ccc1C#N 13481434 168236978 /nfs/dbraw/zinc/23/69/78/168236978.db2.gz RXUUWXWVOHQXLN-UHFFFAOYSA-N -1 1 149.149 1.272 50 30 in-vitro ADEAMM COc1ccc(/C=N/[O-])c(OC)c1 100026341 168244516 /nfs/dbraw/zinc/24/45/16/168244516.db2.gz SFDRVCQSVTYHLU-UXBLZVDNSA-N -1 1 181.191 1.512 50 30 in-vitro ADEAMM COc1ccc(C=N[O-])c(OC)c1 254500140 168247426 /nfs/dbraw/zinc/24/74/26/168247426.db2.gz SFDRVCQSVTYHLU-UHFFFAOYSA-N -1 1 181.191 1.512 50 30 ADEAMM COc1ccc2c(c1)OC/C2=N\[O-] 5124163 168263352 /nfs/dbraw/zinc/26/33/52/168263352.db2.gz YYHALSQIUVXMSN-CSKARUKUSA-N -1 1 179.175 1.266 50 30 biogenic ADEAMM COc1ccccc1/C(C)=N\[O-] 14442422 168276721 /nfs/dbraw/zinc/27/67/21/168276721.db2.gz DIKCFMMRNVHRSS-YFHOEESVSA-N -1 1 165.192 1.893 50 30 ADEAMM COc1ccccc1/C=N\[O-] 12371712 168276907 /nfs/dbraw/zinc/27/69/07/168276907.db2.gz CBQNSTKQBGIAEL-TWGQIWQCSA-N -1 1 151.165 1.503 50 30 ADEAMM COc1ccccc1/C=N/[O-] 95627759 168277105 /nfs/dbraw/zinc/27/71/05/168277105.db2.gz CBQNSTKQBGIAEL-RMKNXTFCSA-N -1 1 151.165 1.503 50 30 in-vitro ADEAMM CSc1cc(C)[n-]c(=O)c1C#N 38251392 168308988 /nfs/dbraw/zinc/30/89/88/168308988.db2.gz KJWULASGLHQJBX-UHFFFAOYSA-N -1 1 180.232 1.689 50 30 ADEAMM C[C@@]12CC=CC[C@H]1C(=O)C=C([O-])C2=O 3132168 168504502 /nfs/dbraw/zinc/50/45/02/168504502.db2.gz WHKVSXHSMLCVHY-WRWORJQWSA-N -1 1 192.214 1.553 50 30 ADEAMM N#Cc1c(-c2ccco2)cc[n-]c1=O 170324 169114171 /nfs/dbraw/zinc/11/41/71/169114171.db2.gz XKEDKUUNIFBRGE-UHFFFAOYSA-N -1 1 186.170 1.507 50 30 in-vitro ADEAMM N#Cc1c(-c2ccccc2)cc[n-]c1=O 4024328 169114357 /nfs/dbraw/zinc/11/43/57/169114357.db2.gz UIDTXRAXSRKTKL-UHFFFAOYSA-N -1 1 196.209 1.914 50 30 ADEAMM N#Cc1c(-c2ccccc2)nc[n-]c1=O 17111942 169115479 /nfs/dbraw/zinc/11/54/79/169115479.db2.gz FUBWJNVUTDEYOE-UHFFFAOYSA-N -1 1 197.197 1.721 50 30 ADEAMM N#Cc1c([S-])[nH]sc1=S 5828094 169115612 /nfs/dbraw/zinc/11/56/12/169115612.db2.gz LTQJEHXKCKJJSU-UHFFFAOYSA-N -1 1 174.275 1.592 50 30 ADEAMM N#Cc1cc(F)ccc1[O-] 36533626 169116660 /nfs/dbraw/zinc/11/66/60/169116660.db2.gz MWLKQSIMPLORKX-UHFFFAOYSA-N -1 1 137.113 1.403 50 30 in-vitro ADEAMM N#Cc1cc(Cl)ccc1[O-] 159885 169116898 /nfs/dbraw/zinc/11/68/98/169116898.db2.gz XWQDMIXVAYAZGB-UHFFFAOYSA-N -1 1 153.568 1.917 50 30 in-vitro ADEAMM N#Cc1cc2c([n-]c1=O)CCCCC2 5728815 169118250 /nfs/dbraw/zinc/11/82/50/169118250.db2.gz YKAQESWMJUYARM-UHFFFAOYSA-N -1 1 188.230 1.515 50 30 in-vitro ADEAMM N#Cc1cc2c([n-]c1=O)CCCC2 13597139 169118434 /nfs/dbraw/zinc/11/84/34/169118434.db2.gz JSLZOLIKGOFOOE-UHFFFAOYSA-N -1 1 174.203 1.125 50 30 in-vitro ADEAMM N#Cc1cc([O-])cc(F)c1 38536986 169118621 /nfs/dbraw/zinc/11/86/21/169118621.db2.gz ATVNHLQIIAOSEM-UHFFFAOYSA-N -1 1 137.113 1.403 50 30 in-vitro ADEAMM N#Cc1cc([O-])cc(Cl)c1 36533509 169118781 /nfs/dbraw/zinc/11/87/81/169118781.db2.gz GHYUOOZZOMUNSY-UHFFFAOYSA-N -1 1 153.568 1.917 50 30 in-vitro ADEAMM N#Cc1ccc(C2CC2)[n-]c1=O 29753758 169119410 /nfs/dbraw/zinc/11/94/10/169119410.db2.gz BQYXOZOSMCJKKJ-UHFFFAOYSA-N -1 1 160.176 1.124 50 30 in-vitro ADEAMM N#Cc1ccc(/C=N/[O-])cc1 2573582 169119544 /nfs/dbraw/zinc/11/95/44/169119544.db2.gz XUPNOABKAQYYOD-UXBLZVDNSA-N -1 1 146.149 1.366 50 30 in-vitro ADEAMM N#Cc1ccc([O-])cc1 388759 169123018 /nfs/dbraw/zinc/12/30/18/169123018.db2.gz CVNOWLNNPYYEOH-UHFFFAOYSA-N -1 1 119.123 1.264 50 30 in-vivo ADEAMM N#Cc1cccc([O-])c1F 39953635 169124771 /nfs/dbraw/zinc/12/47/71/169124771.db2.gz CVJVSXKZGFQWJK-UHFFFAOYSA-N -1 1 137.113 1.403 50 30 in-vitro ADEAMM N#Cc1ccnc2c([O-])cccc12 83271400 169126633 /nfs/dbraw/zinc/12/66/33/169126633.db2.gz WAORTNIWGBNZHI-UHFFFAOYSA-N -1 1 170.171 1.812 50 30 ADEAMM [O-]/N=C/c1ccccc1F 2163529 169313540 /nfs/dbraw/zinc/31/35/40/169313540.db2.gz YPVOCNRPBFPDLO-WEVVVXLNSA-N -1 1 139.129 1.634 50 30 ADEAMM [O-]/N=C/c1cc(F)cc(F)c1 100477605 169313806 /nfs/dbraw/zinc/31/38/06/169313806.db2.gz NINQBDWXDZJNJQ-ONNFQVAWSA-N -1 1 157.119 1.773 50 30 in-vitro ADEAMM [O-]/N=C/c1ccc(F)cc1 153662 169313940 /nfs/dbraw/zinc/31/39/40/169313940.db2.gz FSKSLWXDUJVTHE-WEVVVXLNSA-N -1 1 139.129 1.634 50 30 in-vitro ADEAMM 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