smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C ZINC000000625125 206308699 /nfs/dbraw/zinc/30/86/99/206308699.db2.gz LQPSFTXULXFGIA-UHFFFAOYSA-N 0 1 391.409 -0.030 50 0 GBAAMN CCc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000000625928 209251887 /nfs/dbraw/zinc/25/18/87/209251887.db2.gz ZQOJSMYSZOBLDN-GFCCVEGCSA-N 0 1 388.428 -0.278 50 0 GBAAMN CCc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000000625934 203841848 /nfs/dbraw/zinc/84/18/48/203841848.db2.gz ZQOJSMYSZOBLDN-LBPRGKRZSA-N 0 1 388.428 -0.278 50 0 GBAAMN COc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000000627238 203841755 /nfs/dbraw/zinc/84/17/55/203841755.db2.gz XMRQMWQPPUMREA-SECBINFHSA-N 0 1 376.373 -0.843 50 0 GBAAMN COc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000000629432 212165389 /nfs/dbraw/zinc/16/53/89/212165389.db2.gz XTKRKEXSDXJMGW-JTQLQIEISA-N 0 1 390.400 -0.832 50 0 GBAAMN COc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1 ZINC000000629433 212165471 /nfs/dbraw/zinc/16/54/71/212165471.db2.gz XTKRKEXSDXJMGW-SNVBAGLBSA-N 0 1 390.400 -0.832 50 0 GBAAMN Cn1c2[nH]c(=NN)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000828759 209270590 /nfs/dbraw/zinc/27/05/90/209270590.db2.gz CALDMQFJULKRFG-VIFPVBQESA-N 0 1 380.792 -0.198 50 0 GBAAMN Cn1c2[nH]c(=NN)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000828760 570378678 /nfs/dbraw/zinc/37/86/78/570378678.db2.gz CALDMQFJULKRFG-SECBINFHSA-N 0 1 380.792 -0.198 50 0 GBAAMN Cn1c2ncn(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c(=O)n(C)c1=O ZINC000002091085 570940006 /nfs/dbraw/zinc/94/00/06/570940006.db2.gz RGFYJVPOOIFGSG-OLZOCXBDSA-N 0 1 382.424 -0.328 50 0 biogenic GBAAMN CC(=O)O[C@@H]1CO[C@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000002132625 570961925 /nfs/dbraw/zinc/96/19/25/570961925.db2.gz NZFFGFFXGOVKBU-XEZLXBQYSA-N 0 1 387.370 -0.375 50 0 biogenic GBAAMN O=C([O-])COCC(=O)Nc1ccc(N2CCOCC2)[nH+]c1N1CCOCC1 ZINC000004324665 570368263 /nfs/dbraw/zinc/36/82/63/570368263.db2.gz XMRBPNCFARLLCL-UHFFFAOYSA-N 0 1 380.401 -0.206 50 0 GBAAMN CCc1cccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)c1 ZINC000004371018 570724651 /nfs/dbraw/zinc/72/46/51/570724651.db2.gz MSNXBGQKYUHYSI-GFCCVEGCSA-N 0 1 388.428 -0.278 50 0 GBAAMN CCc1cccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)c1 ZINC000004371020 570626320 /nfs/dbraw/zinc/62/63/20/570626320.db2.gz MSNXBGQKYUHYSI-LBPRGKRZSA-N 0 1 388.428 -0.278 50 0 GBAAMN Cc1ccc(OC[C@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1C ZINC000004371131 570626279 /nfs/dbraw/zinc/62/62/79/570626279.db2.gz LMVHGOOGVFEVOK-GFCCVEGCSA-N 0 1 388.428 -0.224 50 0 GBAAMN Cc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)n(C)c3=O)cc1C ZINC000004371132 570626433 /nfs/dbraw/zinc/62/64/33/570626433.db2.gz LMVHGOOGVFEVOK-LBPRGKRZSA-N 0 1 388.428 -0.224 50 0 GBAAMN COC(=O)[C@@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1 ZINC000005225299 570517299 /nfs/dbraw/zinc/51/72/99/570517299.db2.gz LAXFLQUNRXTZBP-KRWDZBQOSA-N 0 1 386.368 -0.220 50 0 biogenic GBAAMN COC(=O)[C@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1 ZINC000005225303 204120886 /nfs/dbraw/zinc/12/08/86/204120886.db2.gz LAXFLQUNRXTZBP-QGZVFWFLSA-N 0 1 386.368 -0.220 50 0 biogenic GBAAMN NC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 ZINC000006553652 570476580 /nfs/dbraw/zinc/47/65/80/570476580.db2.gz NDRQSDWKCAMYOC-HNNXBMFYSA-N 0 1 394.497 -0.283 50 0 GBAAMN NC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 ZINC000006553653 204183776 /nfs/dbraw/zinc/18/37/76/204183776.db2.gz NDRQSDWKCAMYOC-OAHLLOKOSA-N 0 1 394.497 -0.283 50 0 GBAAMN Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCN(C)C ZINC000011904565 530109340 /nfs/dbraw/zinc/10/93/40/530109340.db2.gz UHBOQTDIOQZLMA-UHFFFAOYSA-N 0 1 375.472 -0.099 50 0 GBAAMN CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000012275066 570631893 /nfs/dbraw/zinc/63/18/93/570631893.db2.gz PEPLAHRABJBNNJ-GFCCVEGCSA-N 0 1 380.470 0.000 50 0 GBAAMN CCN1CCC[C@H]1CNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000012275068 204387398 /nfs/dbraw/zinc/38/73/98/204387398.db2.gz PEPLAHRABJBNNJ-LBPRGKRZSA-N 0 1 380.470 0.000 50 0 GBAAMN Cn1cc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(=O)n(C)c1=O ZINC000012544491 570845355 /nfs/dbraw/zinc/84/53/55/570845355.db2.gz LQTDBZNPWVLCDQ-CQSZACIVSA-N 0 1 397.395 -0.309 50 0 GBAAMN Cn1cc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(=O)n(C)c1=O ZINC000012544492 570845425 /nfs/dbraw/zinc/84/54/25/570845425.db2.gz LQTDBZNPWVLCDQ-AWEZNQCLSA-N 0 1 397.395 -0.309 50 0 GBAAMN COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O ZINC000012913462 210028598 /nfs/dbraw/zinc/02/85/98/210028598.db2.gz FVBOMVPMACMJQX-UHFFFAOYSA-N 0 1 377.353 -0.175 50 0 GBAAMN COc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=NN)n(C)c(=O)[nH]c3=O)cc1 ZINC000013230627 221263743 /nfs/dbraw/zinc/26/37/43/221263743.db2.gz XMRQMWQPPUMREA-VIFPVBQESA-N 0 1 376.373 -0.843 50 0 GBAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)CC1 ZINC000013806258 210092753 /nfs/dbraw/zinc/09/27/53/210092753.db2.gz VZJMLYLSKHEAPQ-CYBMUJFWSA-N 0 1 394.476 -0.649 50 0 GBAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)CC1 ZINC000013806261 570791170 /nfs/dbraw/zinc/79/11/70/570791170.db2.gz VZJMLYLSKHEAPQ-ZDUSSCGKSA-N 0 1 394.476 -0.649 50 0 GBAAMN COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cnn(C)c1)CC2 ZINC000014741059 207027999 /nfs/dbraw/zinc/02/79/99/207027999.db2.gz MMQRPJXLCCWATP-UHFFFAOYSA-N 0 1 393.444 -0.162 50 0 GBAAMN COc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)cc1 ZINC000014748472 207030197 /nfs/dbraw/zinc/03/01/97/207030197.db2.gz IYKLLQIWRYEBOG-JKSUJKDBSA-N 0 1 383.408 -0.188 50 0 GBAAMN COc1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)c1 ZINC000014754742 570859276 /nfs/dbraw/zinc/85/92/76/570859276.db2.gz RSDVFFRLQHXVRN-JKSUJKDBSA-N 0 1 383.408 -0.188 50 0 GBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O ZINC000016025256 210183675 /nfs/dbraw/zinc/18/36/75/210183675.db2.gz XJDDAAIGTJYBIO-IBWPGLOJSA-N 0 1 386.408 -0.681 50 0 GBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O ZINC000016025258 207071966 /nfs/dbraw/zinc/07/19/66/207071966.db2.gz XJDDAAIGTJYBIO-WGDDSDEBSA-N 0 1 386.408 -0.681 50 0 GBAAMN OCCN1CCN(Cc2cccc(OC[C@@H](O)CN3CCOCC3)c2)CC1 ZINC000019841848 570224881 /nfs/dbraw/zinc/22/48/81/570224881.db2.gz MRYMCOGUIUFJNQ-IBGZPJMESA-N 0 1 379.501 -0.132 50 0 GBAAMN OCCN1CCN(Cc2cccc(OC[C@H](O)CN3CCOCC3)c2)CC1 ZINC000019841852 570224561 /nfs/dbraw/zinc/22/45/61/570224561.db2.gz MRYMCOGUIUFJNQ-LJQANCHMSA-N 0 1 379.501 -0.132 50 0 GBAAMN Cn1c2ncn(C[C@@H](O)CN3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020432396 570255651 /nfs/dbraw/zinc/25/56/51/570255651.db2.gz VCQBLEKEEGXEFA-INIZCTEOSA-N 0 1 398.467 -0.383 50 0 GBAAMN Cn1c2ncn(C[C@H](O)CN3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020432398 207190819 /nfs/dbraw/zinc/19/08/19/207190819.db2.gz VCQBLEKEEGXEFA-MRXNPFEDSA-N 0 1 398.467 -0.383 50 0 GBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O ZINC000020567306 207202027 /nfs/dbraw/zinc/20/20/27/207202027.db2.gz XJDDAAIGTJYBIO-NFWAQSGPSA-N 0 1 386.408 -0.681 50 0 GBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O ZINC000020567307 207202267 /nfs/dbraw/zinc/20/22/67/207202267.db2.gz XJDDAAIGTJYBIO-OUFKLWKOSA-N 0 1 386.408 -0.681 50 0 GBAAMN CC[N@@H+](C[C@@H](O)COc1ccc(OC)cc1)C[C@@H](O)CN(C)S(=O)(=O)[O-] ZINC000022205857 1072408589 /nfs/dbraw/zinc/40/85/89/1072408589.db2.gz UMWZSLZSCIRNRS-UONOGXRCSA-N 0 1 392.474 -0.148 50 0 GBAAMN CC[N@H+](C[C@@H](O)CN(C)S(=O)(=O)[O-])C[C@H](O)COc1ccc(OC)cc1 ZINC000022205860 1073902386 /nfs/dbraw/zinc/90/23/86/1073902386.db2.gz UMWZSLZSCIRNRS-KBPBESRZSA-N 0 1 392.474 -0.148 50 0 GBAAMN COCCNC(=O)C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCN(C)CC1 ZINC000022795207 570548593 /nfs/dbraw/zinc/54/85/93/570548593.db2.gz DIYJJFWVMYYPNT-KRWDZBQOSA-N 0 1 378.473 -0.138 50 0 GBAAMN COCCNC(=O)C(=O)NC[C@H](c1ccc(OC)cc1)N1CCN(C)CC1 ZINC000022795219 570548613 /nfs/dbraw/zinc/54/86/13/570548613.db2.gz DIYJJFWVMYYPNT-QGZVFWFLSA-N 0 1 378.473 -0.138 50 0 GBAAMN CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000022923835 570336005 /nfs/dbraw/zinc/33/60/05/570336005.db2.gz ZVRGVYNNVSRCHX-UHFFFAOYSA-N 0 1 378.477 -0.392 50 0 GBAAMN CC(C)CN1CCO[C@@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1 ZINC000023114375 570344515 /nfs/dbraw/zinc/34/45/15/570344515.db2.gz HGERHPYFIGSUNH-ZDUSSCGKSA-N 0 1 389.456 -0.281 50 0 GBAAMN CC(C)CN1CCO[C@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1 ZINC000023114376 207268894 /nfs/dbraw/zinc/26/88/94/207268894.db2.gz HGERHPYFIGSUNH-CYBMUJFWSA-N 0 1 389.456 -0.281 50 0 GBAAMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 ZINC000023116760 570344494 /nfs/dbraw/zinc/34/44/94/570344494.db2.gz NPYPLTOSBXAZJH-KRWDZBQOSA-N 0 1 387.484 -0.020 50 0 GBAAMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 ZINC000023116761 207270812 /nfs/dbraw/zinc/27/08/12/207270812.db2.gz NPYPLTOSBXAZJH-QGZVFWFLSA-N 0 1 387.484 -0.020 50 0 GBAAMN Cn1ncc2c1ncn(CC(=O)NCc1ccc(N3CCN(C)CC3)nc1)c2=O ZINC000025052411 570404405 /nfs/dbraw/zinc/40/44/05/570404405.db2.gz OCKXBJYJXASYRC-UHFFFAOYSA-N 0 1 396.455 -0.407 50 0 GBAAMN O=S1(=O)CC[C@@H](Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1 ZINC000028218663 210522293 /nfs/dbraw/zinc/52/22/93/210522293.db2.gz SPBIJNYPKPVSDV-GFCCVEGCSA-N 0 1 384.462 -0.856 50 0 GBAAMN O=S1(=O)CC[C@H](Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1 ZINC000028218667 570452576 /nfs/dbraw/zinc/45/25/76/570452576.db2.gz SPBIJNYPKPVSDV-LBPRGKRZSA-N 0 1 384.462 -0.856 50 0 GBAAMN O=C(CSc1c[nH]nn1)Nc1nonc1NC(=O)CSc1c[nH]nn1 ZINC000035163851 530287799 /nfs/dbraw/zinc/28/77/99/530287799.db2.gz JEUILKAXLFKVSU-UHFFFAOYSA-N 0 1 382.391 -0.233 50 0 GBAAMN O=C(CSc1cn[nH]n1)Nc1nonc1NC(=O)CSc1c[nH]nn1 ZINC000035163851 530287798 /nfs/dbraw/zinc/28/77/98/530287798.db2.gz JEUILKAXLFKVSU-UHFFFAOYSA-N 0 1 382.391 -0.233 50 0 GBAAMN Cn1cc(S(=O)(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)cc1C(N)=O ZINC000040072759 221901891 /nfs/dbraw/zinc/90/18/91/221901891.db2.gz UJCVBYXTTQJLPZ-UHFFFAOYSA-N 0 1 391.409 -0.023 50 0 GBAAMN CCS(=O)(=O)N(CCCN1CCOCC1)CCC(=O)N1CCNCC1 ZINC000045944201 205100751 /nfs/dbraw/zinc/10/07/51/205100751.db2.gz IOHVFRVRXQGJSR-UHFFFAOYSA-N 0 1 376.523 -0.818 50 0 GBAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCO)c2c(=O)[nH]c1=O ZINC000057105524 222028551 /nfs/dbraw/zinc/02/85/51/222028551.db2.gz CKUNELWUCYCSRP-UHFFFAOYSA-N 0 1 384.440 -0.262 50 0 GBAAMN C[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCCS(=O)(=O)N(C)C ZINC000058355951 205173112 /nfs/dbraw/zinc/17/31/12/205173112.db2.gz UITIGBIZKOEAJL-OAHLLOKOSA-N 0 1 398.595 -0.445 50 0 GBAAMN C[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCCS(=O)(=O)N(C)C ZINC000058355953 530086915 /nfs/dbraw/zinc/08/69/15/530086915.db2.gz UITIGBIZKOEAJL-HNNXBMFYSA-N 0 1 398.595 -0.445 50 0 GBAAMN CN1CCN(CCNC(=O)c2cc(=O)nc3sc(N4CCCC4)nn32)CC1 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