smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C(=O)[C@@H]1CC[C@H](NC(=O)[O-])C1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831063952 604244228 /nfs/dbraw/zinc/24/42/28/604244228.db2.gz ACVNKWHCYDLFQP-OUAUKWLOSA-N -1 2 391.399 3.701 20 30 GHEDLM N#C[C@H](C(=O)[C@@H]1CC[C@H](NC(=O)[O-])C1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831063952 604244231 /nfs/dbraw/zinc/24/42/31/604244231.db2.gz ACVNKWHCYDLFQP-OUAUKWLOSA-N -1 2 391.399 3.701 20 30 GHEDLM C=CC[C@H]1CCC[N@@H+]([C@@H](C)c2nc(=O)c3c(C)c(C(=O)OCC)sc3[nH]2)C1 ZINC000595658606 858640636 /nfs/dbraw/zinc/64/06/36/858640636.db2.gz GCBGNCBELYHIIM-KBPBESRZSA-N -1 2 389.521 3.819 20 30 GHEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1Cl ZINC001259212002 960658087 /nfs/dbraw/zinc/65/80/87/960658087.db2.gz AUOJUFXQQUEEDH-UHFFFAOYSA-N -1 2 389.191 3.503 20 30 GHEDLM N#C[C@H](C(=O)CCNC(=O)[O-])c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000739074451 599798968 /nfs/dbraw/zinc/79/89/68/599798968.db2.gz JNHNECVKOZQYJZ-SNVBAGLBSA-N -1 2 384.244 3.951 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)CCC(C)(C)NC(=O)[O-])n2)cc1 ZINC000739877769 602926624 /nfs/dbraw/zinc/92/66/24/602926624.db2.gz VKFNKVSRDRFABD-CQSZACIVSA-N -1 2 387.461 3.821 20 30 GHEDLM C=C(C)COc1cccc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)c1 ZINC000512785309 845528525 /nfs/dbraw/zinc/52/85/25/845528525.db2.gz GTAYLCIJWHQRDT-UHFFFAOYSA-N -1 2 379.409 3.588 20 30 GHEDLM C[C@@H](CC#N)Sc1ccccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438752767 852820336 /nfs/dbraw/zinc/82/03/36/852820336.db2.gz GOPLKRYQZJJUDO-NSHDSACASA-N -1 2 394.449 3.719 20 30 GHEDLM Cc1ccc(NS(=O)(=O)c2cccc(C)c2C#N)c(SCCC(=O)[O-])c1 ZINC000484482227 860045106 /nfs/dbraw/zinc/04/51/06/860045106.db2.gz YCZNIIVRZYNBHU-UHFFFAOYSA-N -1 2 390.486 3.543 20 30 GHEDLM CC(C)(C)c1cnc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)s1 ZINC001590527062 990139569 /nfs/dbraw/zinc/13/95/69/990139569.db2.gz PVFZBGLQCRAHCC-UHFFFAOYSA-N -1 2 389.502 3.936 20 30 GHEDLM N#CC(C(=O)[C@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(Cl)ccc2s1 ZINC000831065083 604226142 /nfs/dbraw/zinc/22/61/42/604226142.db2.gz OPCBKUFQTCDHGR-MVWJERBFSA-N -1 2 377.853 3.952 20 30 GHEDLM N#C[C@H](C(=O)[C@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(Cl)ccc2s1 ZINC000831065083 604226143 /nfs/dbraw/zinc/22/61/43/604226143.db2.gz OPCBKUFQTCDHGR-MVWJERBFSA-N -1 2 377.853 3.952 20 30 GHEDLM CC(C)(C#N)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1 ZINC001259219639 1045017376 /nfs/dbraw/zinc/01/73/76/1045017376.db2.gz DGAKYAMPQDIEEK-UHFFFAOYSA-N -1 2 396.827 3.779 20 30 GHEDLM COc1ccc(-c2nc(SCc3ccc(C(=O)[O-])cc3)[nH]c(=O)c2C#N)cc1 ZINC000818570646 597299757 /nfs/dbraw/zinc/29/97/57/597299757.db2.gz CPPJVSOUNFIUMT-UHFFFAOYSA-N -1 2 393.424 3.720 20 30 GHEDLM N#CC(C(=O)Cc1ccc(NC(=O)[O-])cc1)c1nc(-c2ccncc2)cs1 ZINC000740304304 603170941 /nfs/dbraw/zinc/17/09/41/603170941.db2.gz SHQDZMGAQBSTSY-OAHLLOKOSA-N -1 2 378.413 3.714 20 30 GHEDLM N#C[C@H](C(=O)Cc1ccc(NC(=O)[O-])cc1)c1nc(-c2ccncc2)cs1 ZINC000740304304 603170943 /nfs/dbraw/zinc/17/09/43/603170943.db2.gz SHQDZMGAQBSTSY-OAHLLOKOSA-N -1 2 378.413 3.714 20 30 GHEDLM N#CC(C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831064751 604254840 /nfs/dbraw/zinc/25/48/40/604254840.db2.gz MIMIESFNNSJMOL-SNVBAGLBSA-N -1 2 391.399 3.845 20 30 GHEDLM N#C[C@H](C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831064751 604254842 /nfs/dbraw/zinc/25/48/42/604254842.db2.gz MIMIESFNNSJMOL-SNVBAGLBSA-N -1 2 391.399 3.845 20 30 GHEDLM N#C[C@@H](C(=O)CCC1CCN(C(=O)[O-])CC1)c1nc(-c2ccncc2)cs1 ZINC000833962082 606085664 /nfs/dbraw/zinc/08/56/64/606085664.db2.gz XJIITZGHCGFCCC-HNNXBMFYSA-N -1 2 384.461 3.552 20 30 GHEDLM CN1C/C(=C\c2cc(F)c([O-])c(F)c2)C(=O)/C(=C/c2cc(F)c(O)c(F)c2)C1 ZINC000255838456 835920250 /nfs/dbraw/zinc/92/02/50/835920250.db2.gz AWLHMBPYEVFMDI-TUOIWHRTSA-N -1 2 393.336 3.636 20 30 GHEDLM COC(=O)c1nc2ccc(NC3=C(c4ccccc4)C(=O)c4ccccc43)nc2[nH]1 ZINC001168410385 859165540 /nfs/dbraw/zinc/16/55/40/859165540.db2.gz YADLADWFXKUXCE-UHFFFAOYSA-N -1 2 396.406 3.921 20 30 GHEDLM N#CC(C(=O)[C@H]1CC12CCN(C(=O)[O-])CC2)c1nc2cc(Cl)ccc2s1 ZINC000833960044 605948088 /nfs/dbraw/zinc/94/80/88/605948088.db2.gz FKFNIQOFZIJGJP-NWDGAFQWSA-N -1 2 389.864 3.906 20 30 GHEDLM N#C[C@@H](C(=O)[C@H]1CC12CCN(C(=O)[O-])CC2)c1nc2cc(Cl)ccc2s1 ZINC000833960044 605948090 /nfs/dbraw/zinc/94/80/90/605948090.db2.gz FKFNIQOFZIJGJP-NWDGAFQWSA-N -1 2 389.864 3.906 20 30 GHEDLM C[C@@H](C#N)CSc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736201195 599838514 /nfs/dbraw/zinc/83/85/14/599838514.db2.gz GZXRNRUERBPDKG-NSHDSACASA-N -1 2 394.449 3.576 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@H]3CCC[C@H](C(=O)[O-])C3)n2)cc1 ZINC000832123964 601237809 /nfs/dbraw/zinc/23/78/09/601237809.db2.gz FKDUKOCSULFXKF-OFQRWUPVSA-N -1 2 384.457 3.886 20 30 GHEDLM N#C[C@H](C(=O)CC1C[C@H]2CC[C@@H](C1)N2C(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000831064277 604156551 /nfs/dbraw/zinc/15/65/51/604156551.db2.gz DYZIJUZERIARCB-ZHDCTAKOSA-N -1 2 387.436 3.923 20 30 GHEDLM COc1ccc(-c2nc(SCc3ccccc3C(=O)[O-])[nH]c(=O)c2C#N)cc1 ZINC001599470506 998441955 /nfs/dbraw/zinc/44/19/55/998441955.db2.gz FHYWRNLFZXRZKJ-UHFFFAOYSA-N -1 2 393.424 3.720 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3CCC[C@@H](C(=O)[O-])C3)n2)cc1 ZINC000832123956 601237644 /nfs/dbraw/zinc/23/76/44/601237644.db2.gz FKDUKOCSULFXKF-IIAWOOMASA-N -1 2 384.457 3.886 20 30 GHEDLM N#Cc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)c([O-])cc1F ZINC001261082742 1045897601 /nfs/dbraw/zinc/89/76/01/1045897601.db2.gz QSGBLAURNSAISK-UHFFFAOYSA-N -1 2 375.208 3.652 20 30 GHEDLM COc1cc(/C=C\C(=O)c2ccc(O)c(Cl)c2)ccc1OCCC(=O)[O-] ZINC000768752764 873555905 /nfs/dbraw/zinc/55/59/05/873555905.db2.gz OYKHINNKHNYMBJ-DJWKRKHSSA-N -1 2 376.792 3.804 20 30 GHEDLM COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OCCC(=O)[O-] ZINC000763372751 889010007 /nfs/dbraw/zinc/01/00/07/889010007.db2.gz FRFKQAGQVOREAA-GORDUTHDSA-N -1 2 376.792 3.804 20 30 GHEDLM COc1ccc(-c2csc(C(C#N)C(=O)Cc3ccccc3C(=O)[O-])n2)cc1 ZINC001599469282 998421734 /nfs/dbraw/zinc/42/17/34/998421734.db2.gz PYNPJJMCVZWUQO-QGZVFWFLSA-N -1 2 392.436 3.936 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)Cc3ccccc3C(=O)[O-])n2)cc1 ZINC001599469282 998421742 /nfs/dbraw/zinc/42/17/42/998421742.db2.gz PYNPJJMCVZWUQO-QGZVFWFLSA-N -1 2 392.436 3.936 20 30 GHEDLM C[C@@H](CC#N)Sc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736544253 599974285 /nfs/dbraw/zinc/97/42/85/599974285.db2.gz CJUPESQFOLCAKB-NSHDSACASA-N -1 2 394.449 3.719 20 30 GHEDLM COc1ccc(-c2nc(S[C@H](C(=O)[O-])c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000737914815 600379125 /nfs/dbraw/zinc/37/91/25/600379125.db2.gz XWPQSNQVMXMQEM-KRWDZBQOSA-N -1 2 393.424 3.647 20 30 GHEDLM N#CC(C(=O)[C@@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740304707 602960847 /nfs/dbraw/zinc/96/08/47/602960847.db2.gz XGOOAWCRDAQPQM-YPMHNXCESA-N -1 2 375.837 3.640 20 30 GHEDLM N#C[C@@H](C(=O)[C@@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740304707 602960849 /nfs/dbraw/zinc/96/08/49/602960849.db2.gz XGOOAWCRDAQPQM-YPMHNXCESA-N -1 2 375.837 3.640 20 30 GHEDLM N#CC(C(=O)[C@H]1CCC[C@H](NC(=O)[O-])C1)c1nc2cc(Cl)ccc2s1 ZINC000831065085 604225971 /nfs/dbraw/zinc/22/59/71/604225971.db2.gz OPCBKUFQTCDHGR-ZMLRMANQSA-N -1 2 377.853 3.952 20 30 GHEDLM N#C[C@H](C(=O)[C@H]1CCC[C@H](NC(=O)[O-])C1)c1nc2cc(Cl)ccc2s1 ZINC000831065085 604225975 /nfs/dbraw/zinc/22/59/75/604225975.db2.gz OPCBKUFQTCDHGR-ZMLRMANQSA-N -1 2 377.853 3.952 20 30 GHEDLM N#Cc1cccc(F)c1NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192427989 870355605 /nfs/dbraw/zinc/35/56/05/870355605.db2.gz ZGQGGWGCEQIOOG-UHFFFAOYSA-N -1 2 389.191 3.503 20 30 GHEDLM C[C@@H](C#N)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1 ZINC001259218519 1045015280 /nfs/dbraw/zinc/01/52/80/1045015280.db2.gz CATUYFNXGKBFFM-VIFPVBQESA-N -1 2 382.800 3.605 20 30 GHEDLM N#C[C@H](C(=O)CCCNC(=O)[O-])c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000739073469 599799032 /nfs/dbraw/zinc/79/90/32/599799032.db2.gz CMLUPIFUWYPHPD-NSOUWEPUSA-N -1 2 387.505 3.835 20 30 GHEDLM N#C[C@@H](C(=O)CCSCC(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739073668 599799055 /nfs/dbraw/zinc/79/90/55/599799055.db2.gz FCVSAIAXOJQLRJ-VIFPVBQESA-N -1 2 388.392 3.699 20 30 GHEDLM CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(F)cc(Cl)c2O)C1=O ZINC000768920994 873690737 /nfs/dbraw/zinc/69/07/37/873690737.db2.gz KHPZMDALWCXKGM-GOSISDBHSA-N -1 2 399.850 3.501 20 30 GHEDLM N#CC(C(=O)[C@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740304704 602960917 /nfs/dbraw/zinc/96/09/17/602960917.db2.gz XGOOAWCRDAQPQM-AAEUAGOBSA-N -1 2 375.837 3.640 20 30 GHEDLM N#C[C@@H](C(=O)[C@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740304704 602960919 /nfs/dbraw/zinc/96/09/19/602960919.db2.gz XGOOAWCRDAQPQM-AAEUAGOBSA-N -1 2 375.837 3.640 20 30 GHEDLM O=C1/C(=C\c2cc(F)c([O-])c(F)c2)COC/C1=C/c1cc(F)c(O)c(F)c1 ZINC000156769445 854256333 /nfs/dbraw/zinc/25/63/33/854256333.db2.gz BNMYRCXZHMEFJL-XLOUZBLFSA-N -1 2 380.293 3.721 20 30 GHEDLM O=C1/C(=C/c2cc([O-])ccc2[N+](=O)[O-])CC/C1=C\c1cc(O)ccc1[N+](=O)[O-] ZINC000206385679 889048873 /nfs/dbraw/zinc/04/88/73/889048873.db2.gz PJVWFTBMXINFAO-MKICQXMISA-N -1 2 382.328 3.744 20 30 GHEDLM Cc1oc(C)c(S(=O)(=O)Nc2ccccc2SC[C@@H](C)C#N)c1C(=O)[O-] ZINC000738968828 599839388 /nfs/dbraw/zinc/83/93/88/599839388.db2.gz CIZCLRLPCOSITF-JTQLQIEISA-N -1 2 394.474 3.647 20 30 GHEDLM N#CC(C(=O)[C@H]1CC[C@@H](NC(=O)[O-])C1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831063950 604244131 /nfs/dbraw/zinc/24/41/31/604244131.db2.gz ACVNKWHCYDLFQP-HBNTYKKESA-N -1 2 391.399 3.701 20 30 GHEDLM N#C[C@H](C(=O)[C@H]1CC[C@@H](NC(=O)[O-])C1)c1nc(-c2c(F)cccc2F)cs1 ZINC000831063950 604244134 /nfs/dbraw/zinc/24/41/34/604244134.db2.gz ACVNKWHCYDLFQP-HBNTYKKESA-N -1 2 391.399 3.701 20 30 GHEDLM N#C[C@@H](C(=O)CC[C@@H]1CCN(C(=O)[O-])C1)c1nc2cc(Cl)ccc2s1 ZINC000833960138 605492181 /nfs/dbraw/zinc/49/21/81/605492181.db2.gz GHTWYDTWOBGXEF-PWSUYJOCSA-N -1 2 377.853 3.906 20 30 GHEDLM C=CC[C@H]1CCC[N@@H+]([C@H](C)c2nc(=O)c3c(C)c(C(=O)OCC)sc3[nH]2)C1 ZINC000595658607 858641074 /nfs/dbraw/zinc/64/10/74/858641074.db2.gz GCBGNCBELYHIIM-KGLIPLIRSA-N -1 2 389.521 3.819 20 30 GHEDLM CC(C)(C)[C@H](C(=O)[O-])c1ccc(NS(=O)(=O)c2cc(C#N)ccc2F)cc1 ZINC001190656134 917486301 /nfs/dbraw/zinc/48/63/01/917486301.db2.gz UDRLWBXUKIVSBV-KRWDZBQOSA-N -1 2 390.436 3.712 20 30 GHEDLM C=CC[C@@H]1CCC[N@@H+]([C@@H](C)c2nc(=O)c3c(C)c(C(=O)OCC)sc3[nH]2)C1 ZINC000595658608 858640849 /nfs/dbraw/zinc/64/08/49/858640849.db2.gz GCBGNCBELYHIIM-UONOGXRCSA-N -1 2 389.521 3.819 20 30 GHEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)ccc1Cl ZINC001259220048 960679285 /nfs/dbraw/zinc/67/92/85/960679285.db2.gz QMEJBYGEUXPBRY-UHFFFAOYSA-N -1 2 389.191 3.503 20 30 GHEDLM CC(C)(C#N)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c1 ZINC001259219890 1045017307 /nfs/dbraw/zinc/01/73/07/1045017307.db2.gz JGNBYJSRLYTGBE-UHFFFAOYSA-N -1 2 396.827 3.779 20 30 GHEDLM Cc1oc(C)c(S(=O)(=O)Nc2ccccc2SC[C@H](C)C#N)c1C(=O)[O-] ZINC000738968829 599839539 /nfs/dbraw/zinc/83/95/39/599839539.db2.gz 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N#C[C@@H](C(=O)Cc1ccc(NC(=O)[O-])cc1)c1nc(-c2ccncc2)cs1 ZINC000740304303 603170693 /nfs/dbraw/zinc/17/06/93/603170693.db2.gz SHQDZMGAQBSTSY-HNNXBMFYSA-N -1 2 378.413 3.714 20 30 GHEDLM O=C1/C(=C\c2cc([O-])ccc2[N+](=O)[O-])CC/C1=C/c1cc(O)ccc1[N+](=O)[O-] ZINC000206385710 889048764 /nfs/dbraw/zinc/04/87/64/889048764.db2.gz PJVWFTBMXINFAO-OXAWKVHCSA-N -1 2 382.328 3.744 20 30 GHEDLM N#C[C@H](C(=O)CCSCC(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739073667 599799076 /nfs/dbraw/zinc/79/90/76/599799076.db2.gz FCVSAIAXOJQLRJ-SECBINFHSA-N -1 2 388.392 3.699 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@H]3CCC[C@@H](C(=O)[O-])C3)n2)cc1 ZINC000832123965 601237687 /nfs/dbraw/zinc/23/76/87/601237687.db2.gz FKDUKOCSULFXKF-SQWLQELKSA-N -1 2 384.457 3.886 20 30 GHEDLM N#CC(C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nc2cc(Cl)ccc2s1 ZINC000833960045 605948322 /nfs/dbraw/zinc/94/83/22/605948322.db2.gz FKFNIQOFZIJGJP-RYUDHWBXSA-N -1 2 389.864 3.906 20 30 GHEDLM 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394.449 3.639 20 30 GHEDLM CC(C)c1csc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)n1 ZINC001592008683 976680089 /nfs/dbraw/zinc/68/00/89/976680089.db2.gz RBXBZNPJLJQYOY-UHFFFAOYSA-N -1 2 375.475 3.762 20 30 GHEDLM N#Cc1cc(NS(=O)(=O)Cc2cc(Cl)ccc2Cl)c([O-])cc1F ZINC001197538545 873866698 /nfs/dbraw/zinc/86/66/98/873866698.db2.gz XSINBCBIPPMPBK-UHFFFAOYSA-N -1 2 375.208 3.652 20 30 GHEDLM C[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC001234341553 1039976337 /nfs/dbraw/zinc/97/63/37/1039976337.db2.gz ZHLWQSDYIHKSOO-LURJTMIESA-N -1 2 386.156 3.758 20 30 GHEDLM C[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC001234341553 1039976346 /nfs/dbraw/zinc/97/63/46/1039976346.db2.gz ZHLWQSDYIHKSOO-LURJTMIESA-N -1 2 386.156 3.758 20 30 GHEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)n2)cc1 ZINC000832123962 601237699 /nfs/dbraw/zinc/23/76/99/601237699.db2.gz FKDUKOCSULFXKF-IJEWVQPXSA-N -1 2 384.457 3.886 20 30 GHEDLM 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ZINC000831063947 604244308 /nfs/dbraw/zinc/24/43/08/604244308.db2.gz ACVNKWHCYDLFQP-GMTAPVOTSA-N -1 2 391.399 3.701 20 30 GHEDLM N#C[C@H](C(=O)CC1CCN(C(=O)[O-])CC1)c1nc2cc(Cl)ccc2s1 ZINC000833961787 606085028 /nfs/dbraw/zinc/08/50/28/606085028.db2.gz VCRFOPSUOHEPIL-GFCCVEGCSA-N -1 2 377.853 3.906 20 30 GHEDLM COc1ccc(-c2nc(SCc3cccc(C(=O)[O-])c3)[nH]c(=O)c2C#N)cc1 ZINC001607196610 970386952 /nfs/dbraw/zinc/38/69/52/970386952.db2.gz XSHVIVROOAWREY-UHFFFAOYSA-N -1 2 393.424 3.720 20 30 GHEDLM COc1ccc(-c2csc(C(C#N)C(=O)Cc3ccccc3C(=O)[O-])n2)cc1 ZINC001599469281 998421703 /nfs/dbraw/zinc/42/17/03/998421703.db2.gz PYNPJJMCVZWUQO-KRWDZBQOSA-N -1 2 392.436 3.936 20 30 GHEDLM COc1ccc(-c2csc([C@@H](C#N)C(=O)Cc3ccccc3C(=O)[O-])n2)cc1 ZINC001599469281 998421711 /nfs/dbraw/zinc/42/17/11/998421711.db2.gz PYNPJJMCVZWUQO-KRWDZBQOSA-N -1 2 392.436 3.936 20 30 GHEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000740304696 597106038 /nfs/dbraw/zinc/10/60/38/597106038.db2.gz 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