smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(Cc2csc(NC(=O)c3ccccc3)n2)n[n-]c1=S ZINC000012899984 494269672 /nfs/dbraw/zinc/26/96/72/494269672.db2.gz YXUVDPLWLGOAQI-UHFFFAOYSA-N -1 1 357.464 3.426 50 30 FGEAMM COc1ccc2nc(SCc3c(C#N)c(N)sc3C(=O)[O-])[nH]c2c1 ZINC000008720044 204341641 /nfs/dbraw/zinc/34/16/41/204341641.db2.gz NVRSYFMQVWBQKU-UHFFFAOYSA-N -1 1 360.420 3.077 50 30 FGEAMM N#Cc1cccc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)cc2)c1 ZINC000010516407 204398629 /nfs/dbraw/zinc/39/86/29/204398629.db2.gz ORKHGFFPDCIESF-UHFFFAOYSA-N -1 1 356.325 3.300 50 30 FGEAMM Cc1cc(NN=Cc2ccc(O)c(C(=O)[O-])c2)nc(-c2ccccc2[O-])n1 ZINC000005362451 263340405 /nfs/dbraw/zinc/34/04/05/263340405.db2.gz AFRMSHVGUJLQGY-KEBDBYFISA-N -1 1 364.361 3.007 50 30 FGEAMM Cc1cc(N=NCc2ccc(O)c(C(=O)[O-])c2)nc(-c2ccccc2O)n1 ZINC000005362451 263340406 /nfs/dbraw/zinc/34/04/06/263340406.db2.gz AFRMSHVGUJLQGY-KEBDBYFISA-N -1 1 364.361 3.007 50 30 FGEAMM Cc1cc(NN=Cc2ccc(O)c(C(=O)[O-])c2)nc(-c2ccccc2O)n1 ZINC000005362451 263340408 /nfs/dbraw/zinc/34/04/08/263340408.db2.gz AFRMSHVGUJLQGY-KEBDBYFISA-N -1 1 364.361 3.007 50 30 FGEAMM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN(C)C)C2=O)c(OC)c1 ZINC000037857533 494109171 /nfs/dbraw/zinc/10/91/71/494109171.db2.gz FPUBCYJFVRCFNE-GIJQJNRQSA-N -1 1 369.417 3.396 50 30 FGEAMM Cc1ccc2nc([C@H]3CCCN3C(=O)c3c[n-]c(=O)c(C#N)c3C)[nH]c2c1 ZINC000072425713 494170558 /nfs/dbraw/zinc/17/05/58/494170558.db2.gz TWOIHYZJWSADMG-QGZVFWFLSA-N -1 1 361.405 3.129 50 30 FGEAMM N#CC(=C([O-])c1cccc(N2CCNC2=O)c1)c1nc2ccccc2s1 ZINC000066004947 494267682 /nfs/dbraw/zinc/26/76/82/494267682.db2.gz IEZXSDPWUGWSEK-CQSZACIVSA-N -1 1 362.414 3.316 50 30 FGEAMM C=CCN1C(=O)/C(=C\c2cn([C@H](C)CC)c3ccccc23)C(=O)[N-]C1=S ZINC000015013117 494333857 /nfs/dbraw/zinc/33/38/57/494333857.db2.gz JMTZEFVIHVQALI-YYTPVVGHSA-N -1 1 367.474 3.425 50 30 FGEAMM N#Cc1ccc2c([O-])c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc2c1 ZINC000015829345 494370179 /nfs/dbraw/zinc/37/01/79/494370179.db2.gz ZEMQFRMLOQZDGN-UHFFFAOYSA-N -1 1 362.769 3.437 50 30 FGEAMM Cc1ccc(-n2nnnc2C(C#N)=C([O-])c2ccc(C(F)(F)F)cc2)cc1 ZINC000016311425 494383650 /nfs/dbraw/zinc/38/36/50/494383650.db2.gz WRYJUOCWNMYJOM-OAHLLOKOSA-N -1 1 371.322 3.480 50 30 FGEAMM CSCC[C@H](NC(=O)COc1ccc(C(C)C)c(C)c1)c1nn[n-]n1 ZINC000328591301 498868253 /nfs/dbraw/zinc/86/82/53/498868253.db2.gz RJZTWNDEFNDCSC-HNNXBMFYSA-N -1 1 363.487 3.461 50 30 FGEAMM COc1cccc(C(=O)C=C(Nc2cc(C)c(C)cc2[N+](=O)[O-])C(=O)[O-])c1 ZINC000004822081 525780778 /nfs/dbraw/zinc/78/07/78/525780778.db2.gz BXZVAQJMIFJFRQ-MHWRWJLKSA-N -1 1 370.361 3.484 50 30 FGEAMM O=C(Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F ZINC000001902925 204022860 /nfs/dbraw/zinc/02/28/60/204022860.db2.gz QLCCYWWLDCRFPA-UHFFFAOYSA-N -1 1 355.156 3.500 50 30 FGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2 ZINC000021784697 494505780 /nfs/dbraw/zinc/50/57/80/494505780.db2.gz HTOFMMVBEKFZMJ-CQSZACIVSA-N -1 1 371.462 3.309 50 30 FGEAMM O=C1c2ccc([O-])cc2O/C1=C\c1cc2c(cc1Br)OCO2 ZINC000096930390 495015498 /nfs/dbraw/zinc/01/54/98/495015498.db2.gz PUZFMZFMILRGAK-TVPGTPATSA-N -1 1 361.147 3.500 50 30 FGEAMM CCn1cc(C=Nn2cc([O-])c(-c3nc4ccccc4s3)c2N)c(C)n1 ZINC000102721157 495156279 /nfs/dbraw/zinc/15/62/79/495156279.db2.gz BVKQXXIWHFBZTR-WJWAKDHPSA-N -1 1 366.450 3.417 50 30 FGEAMM COc1ccc(C=NNc2nc3ccccc3s2)c(C(=O)[O-])c1OC ZINC000004557563 204146500 /nfs/dbraw/zinc/14/65/00/204146500.db2.gz CXCOTHBLPGTNJA-GIJQJNRQSA-N -1 1 357.391 3.458 50 30 FGEAMM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[n-]c(=O)c1[C@@H]2c1cccnc1 ZINC000005563767 204216111 /nfs/dbraw/zinc/21/61/11/204216111.db2.gz AXAGNZXPHLDMLX-GFCCVEGCSA-N -1 1 354.435 3.028 50 30 FGEAMM O=C([N-]S(=O)(=O)N1CCC2(CCCC2)CC1)NC1CCCCCC1 ZINC000044123382 205106309 /nfs/dbraw/zinc/10/63/09/205106309.db2.gz HACBCBDRNIYUFX-UHFFFAOYSA-N -1 1 357.520 3.114 50 30 FGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccco2)s1 ZINC000013728091 206305906 /nfs/dbraw/zinc/30/59/06/206305906.db2.gz VOZMNHHZNHPZCN-LBPRGKRZSA-N -1 1 373.415 3.284 50 30 FGEAMM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000019904203 494463244 /nfs/dbraw/zinc/46/32/44/494463244.db2.gz TVYWYWLTROXWTO-GOSISDBHSA-N -1 1 365.385 3.048 50 30 FGEAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)O[C@@H](C)C#N)c2)c1 ZINC000020024326 494465520 /nfs/dbraw/zinc/46/55/20/494465520.db2.gz AQPJZCQCZNPXBC-AWEZNQCLSA-N -1 1 358.419 3.173 50 30 FGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc(F)c2)no1 ZINC000102803030 495162654 /nfs/dbraw/zinc/16/26/54/495162654.db2.gz HXYBHXATMABPFL-IBOXJLQUSA-N -1 1 368.320 3.341 50 30 FGEAMM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000102873298 495168146 /nfs/dbraw/zinc/16/81/46/495168146.db2.gz WZDUHFKPCZLKFH-SELCWUDQSA-N -1 1 371.396 3.411 50 30 FGEAMM Cc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000102876718 495168873 /nfs/dbraw/zinc/16/88/73/495168873.db2.gz AEMLZXYVYAUVIO-UYTDBDHRSA-N -1 1 361.357 3.004 50 30 FGEAMM COc1ccc(C([O-])=Cc2nc3ccc(Cl)cc3[nH]c2=O)c(OC)c1 ZINC000334163081 497884330 /nfs/dbraw/zinc/88/43/30/497884330.db2.gz KZYVGGJAFRGXLQ-OQLLNIDSSA-N -1 1 358.781 3.488 50 30 FGEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OCc3ccccc3)cc2)c(=O)o1 ZINC000003543715 204105836 /nfs/dbraw/zinc/10/58/36/204105836.db2.gz IMSFEYJYADBFNB-ZRFOIIEFSA-N -1 1 362.381 3.494 50 30 FGEAMM COc1cc(Br)c(/C=C2\Oc3cc([O-])ccc3C2=O)cc1O ZINC000014240802 494311786 /nfs/dbraw/zinc/31/17/86/494311786.db2.gz MZGIYDNDVVDMMC-WCSRMQSCSA-N -1 1 363.163 3.485 50 30 FGEAMM O=C([O-])CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O ZINC000020522256 494475983 /nfs/dbraw/zinc/47/59/83/494475983.db2.gz QOKRVARBAPUKSD-DVSFIDLUSA-N -1 1 354.431 3.336 50 30 FGEAMM Cc1cccc(N2C[C@H](C(=O)Nc3n[n-]c(C(F)(F)F)n3)CC2=O)c1C ZINC000026255033 494812606 /nfs/dbraw/zinc/81/26/06/494812606.db2.gz QSANABSNRDPAEK-SNVBAGLBSA-N -1 1 367.331 3.081 50 30 FGEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005860866 204228641 /nfs/dbraw/zinc/22/86/41/204228641.db2.gz SZINQTCACXGNLQ-CQSZACIVSA-N -1 1 368.462 3.230 50 30 FGEAMM COc1ccc([C@H]2c3c(=O)[n-]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000006009079 204233069 /nfs/dbraw/zinc/23/30/69/204233069.db2.gz AZEJTMSHZYNLRR-CQSZACIVSA-N -1 1 369.446 3.065 50 30 FGEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 ZINC000009704030 204380064 /nfs/dbraw/zinc/38/00/64/204380064.db2.gz LQJDFAOTXGUFSU-CQSZACIVSA-N -1 1 369.446 3.152 50 30 FGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1ccccc1)c1ccccc1 ZINC000005484076 206195749 /nfs/dbraw/zinc/19/57/49/206195749.db2.gz FPUXCLSSIDLQSQ-KRWDZBQOSA-N -1 1 357.369 3.260 50 30 FGEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000019771576 206326981 /nfs/dbraw/zinc/32/69/81/206326981.db2.gz OJINCFKHXHQHCZ-SFHVURJKSA-N -1 1 365.385 3.130 50 30 FGEAMM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN(C)C)C2=O)cc1OC ZINC000037857494 494109148 /nfs/dbraw/zinc/10/91/48/494109148.db2.gz HVNZBTIWUREQLB-VCHYOVAHSA-N -1 1 369.417 3.396 50 30 FGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCCC)cc1)CC(=O)N2 ZINC000086057925 494140438 /nfs/dbraw/zinc/14/04/38/494140438.db2.gz DLYQGUMTONPRDS-CQSZACIVSA-N -1 1 371.462 3.311 50 30 FGEAMM O=C([O-])CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O ZINC000020522254 494475548 /nfs/dbraw/zinc/47/55/48/494475548.db2.gz QOKRVARBAPUKSD-JVMRMLDLSA-N -1 1 354.431 3.336 50 30 FGEAMM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN(C)C)C2=O)c1OC ZINC000020610608 494478151 /nfs/dbraw/zinc/47/81/51/494478151.db2.gz BOMKNWDYRHQZMF-YVLHZVERSA-N -1 1 355.390 3.087 50 30 FGEAMM Cc1nccc(-c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)n1 ZINC000024578188 494642433 /nfs/dbraw/zinc/64/24/33/494642433.db2.gz GGUOOWKPIRFFKZ-UHFFFAOYSA-N -1 1 350.403 3.125 50 30 FGEAMM O=C(/C=C\c1cc(O)c([O-])c(Cl)c1)c1ccc(N2CCOCC2)cc1 ZINC000096843593 527653567 /nfs/dbraw/zinc/65/35/67/527653567.db2.gz JUVRTPNXEMVFCC-BHQIHCQQSA-N -1 1 359.809 3.484 50 30 FGEAMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864546 204228545 /nfs/dbraw/zinc/22/85/45/204228545.db2.gz TYBFZGJHKXHJGN-ZDUSSCGKSA-N -1 1 368.462 3.087 50 30 FGEAMM C[C@H]1CSc2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2NC1=O ZINC000015731103 220163118 /nfs/dbraw/zinc/16/31/18/220163118.db2.gz YMIGUCKHXOOYKW-NSHDSACASA-N -1 1 373.459 3.039 50 30 FGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccs2)s1 ZINC000013722369 206305697 /nfs/dbraw/zinc/30/56/97/206305697.db2.gz LVGMJVRIGADXER-LBPRGKRZSA-N -1 1 373.415 3.284 50 30 FGEAMM COC(=O)C[C@H](c1ccc(OC)cc1)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217699587 206365439 /nfs/dbraw/zinc/36/54/39/206365439.db2.gz MONOFHPNQNLHLJ-MRXNPFEDSA-N -1 1 366.369 3.233 50 30 FGEAMM CC(=NNc1nnc(SCC#N)[n-]1)c1ccc(Br)cc1 ZINC000253476528 497334636 /nfs/dbraw/zinc/33/46/36/497334636.db2.gz ZBDYXLMTNDLGNB-UHFFFAOYSA-N -1 1 351.233 3.019 50 30 FGEAMM COC(=O)c1ccc(COc2ccc(C=Nn3c(C)n[n-]c3=S)cc2)o1 ZINC000008511553 522046205 /nfs/dbraw/zinc/04/62/05/522046205.db2.gz QWPSGKVCLATMMK-GIJQJNRQSA-N -1 1 372.406 3.090 50 30 FGEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)N(CCC#N)Cc2ccccc2)cc1 ZINC000004325218 525482211 /nfs/dbraw/zinc/48/22/11/525482211.db2.gz ZJEWJGKFNGCCMK-UHFFFAOYSA-N -1 1 357.435 3.014 50 30 FGEAMM Cc1ccc(S(=O)(=O)N=C([O-])N(CCC#N)Cc2ccccc2)cc1 ZINC000004325218 525482221 /nfs/dbraw/zinc/48/22/21/525482221.db2.gz ZJEWJGKFNGCCMK-UHFFFAOYSA-N -1 1 357.435 3.014 50 30 FGEAMM O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=S)[nH]c1N2 ZINC000044973849 570904148 /nfs/dbraw/zinc/90/41/48/570904148.db2.gz AOGYFQPUDYJREC-LBPRGKRZSA-N -1 1 370.390 3.317 50 30 FGEAMM N#Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1Cl ZINC000010514956 204398213 /nfs/dbraw/zinc/39/82/13/204398213.db2.gz NGJCAIPTLAIBAH-UHFFFAOYSA-N -1 1 364.810 3.174 50 30 FGEAMM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c1 ZINC000012846812 494264239 /nfs/dbraw/zinc/26/42/39/494264239.db2.gz SKONTPUWIJTTJL-UHFFFAOYSA-N -1 1 364.810 3.108 50 30 FGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccnc2)no1 ZINC000102674125 495152325 /nfs/dbraw/zinc/15/23/25/495152325.db2.gz CFFQVUCOLJYBJB-GROYHEBESA-N -1 1 361.357 3.004 50 30 FGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccnc2)no1 ZINC000102674125 495152329 /nfs/dbraw/zinc/15/23/29/495152329.db2.gz CFFQVUCOLJYBJB-GROYHEBESA-N -1 1 361.357 3.004 50 30 FGEAMM Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000102876716 495168647 /nfs/dbraw/zinc/16/86/47/495168647.db2.gz AEMLZXYVYAUVIO-IBOXJLQUSA-N -1 1 361.357 3.004 50 30 FGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)no1 ZINC000102929861 495174151 /nfs/dbraw/zinc/17/41/51/495174151.db2.gz OUEFLHZIOPCDGM-UYTDBDHRSA-N -1 1 368.320 3.341 50 30 FGEAMM O=C([O-])C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1 ZINC000001534967 527560119 /nfs/dbraw/zinc/56/01/19/527560119.db2.gz NGNALWDRPKNJGR-UHFFFAOYSA-N -1 1 350.418 3.172 50 30 in-vivo FGEAMM Cc1ccc(N=Cc2c([O-])n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1Cl 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