smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2ccc([C@@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])CC1 ZINC000015937478 563012369 /nfs/dbraw/zinc/01/23/69/563012369.db2.gz VRDZWYCSNKSCMY-JOCHJYFZSA-N 0 0 475.549 2.775 3 10 JFCFRN CN1CCN(c2c(C[C@H]3SC(=S)NC3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1 ZINC000028822908 563081449 /nfs/dbraw/zinc/08/14/49/563081449.db2.gz GGDXEGMZQANFTA-CQSZACIVSA-N 0 0 455.531 2.702 1 10 JFCFRN COc1ccc(N(Cc2ncc[nH]2)[C@@H]2c3cc(N)ccc3O[C@@](C)(C(OC)OC)[C@H]2O)cc1 ZINC000029401253 563102547 /nfs/dbraw/zinc/10/25/47/563102547.db2.gz GUCYQVAGPLOJSY-AOHZBQACSA-N 0 0 454.527 2.879 1 10 JFCFRN COc1ccc(N(Cc2ncc[nH]2)[C@H]2c3cc(N)ccc3O[C@](C)(C(OC)OC)[C@@H]2O)cc1 ZINC000029402982 563102717 /nfs/dbraw/zinc/10/27/17/563102717.db2.gz GUCYQVAGPLOJSY-ZDXQCDESSA-N 0 0 454.527 2.879 1 10 JFCFRN C=CC(=O)OCc1c([C@@](O)(CC)C(=O)NC(C)C)cc2n(c1=O)Cc1cc3ccccc3nc1-2 ZINC000031440440 563108058 /nfs/dbraw/zinc/10/80/58/563108058.db2.gz OEVULZUIGJTQPX-SANMLTNESA-N 0 0 461.518 2.777 1 10 JFCFRN CCCCC1(CCCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000040873274 563151710 /nfs/dbraw/zinc/15/17/10/563151710.db2.gz LSEFZCFQWZKRDS-VBRFQIKFSA-N 0 0 478.538 2.927 1 10 JFCFRN OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 ZINC000095912380 560057140 /nfs/dbraw/zinc/05/71/40/560057140.db2.gz VFRNUFCAUUHPDI-WVXKPVTDSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 ZINC000033833121 291490761 /nfs/dbraw/zinc/49/07/61/291490761.db2.gz VFRNUFCAUUHPDI-KRVGCVIGSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc(O)c(O)c1)NC[C@@H]1CCCO1 ZINC000004101526 526468733 /nfs/dbraw/zinc/46/87/33/526468733.db2.gz MDDKUIQBOMFNMN-KRWDZBQOSA-N 0 0 497.573 2.858 3 10 JFCFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2 ZINC000028567379 563069763 /nfs/dbraw/zinc/06/97/63/563069763.db2.gz AMIHNQRDTPPPEP-UVXPNCNTSA-N 0 0 454.523 2.758 1 10 JFCFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000015936240 563012096 /nfs/dbraw/zinc/01/20/96/563012096.db2.gz AQOPOCQGSPMDTL-HXUWFJFHSA-N 0 0 474.521 2.663 3 10 JFCFRN Cc1c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1/N=N/c1ccc(Cl)cc1 ZINC000033493164 563110616 /nfs/dbraw/zinc/11/06/16/563110616.db2.gz YPPXRESMIKWDBD-SKMAWDPLSA-N 0 0 464.931 2.747 1 10 JFCFRN Cc1cc(C)c2c(nn3c2nnc(C(=O)Nc2ccc4c(c2)C(=O)c2ccccc2C4=O)c3N)n1 ZINC000049067215 563200766 /nfs/dbraw/zinc/20/07/66/563200766.db2.gz AJLHMCPOEPOHSC-UHFFFAOYSA-N 0 0 463.457 2.899 1 10 JFCFRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000001413760 194116917 /nfs/dbraw/zinc/11/69/17/194116917.db2.gz YWXDSKQZJXAVFZ-JFARUEAUSA-N 0 0 489.597 2.635 1 10 JFCFRN COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000004077694 194375132 /nfs/dbraw/zinc/37/51/32/194375132.db2.gz JRTOHKDXBKZGGE-AJGMTHFWSA-N 0 0 452.507 2.716 2 10 JFCFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000015936241 563012114 /nfs/dbraw/zinc/01/21/14/563012114.db2.gz AQOPOCQGSPMDTL-FQEVSTJZSA-N 0 0 474.521 2.663 3 10 JFCFRN CCCCC1(CCCC)OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000045374140 563193995 /nfs/dbraw/zinc/19/39/95/563193995.db2.gz LSEFZCFQWZKRDS-MPZULONYSA-N 0 0 478.538 2.927 1 10 JFCFRN CCC[C@H](CO)C[C@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627718 560068840 /nfs/dbraw/zinc/06/88/40/560068840.db2.gz IQGOBSYTKZVUGB-ILWGZMRPSA-N 0 0 465.587 2.937 1 10 biogenic,in-vitro JFCFRN CCOC(=O)C[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])OC1CCCCC1 ZINC000040480392 563144504 /nfs/dbraw/zinc/14/45/04/563144504.db2.gz IARBXRAXRCXGEB-PKVATTBDSA-N 0 0 499.461 2.934 1 10 JFCFRN OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2 ZINC000095912378 291490763 /nfs/dbraw/zinc/49/07/63/291490763.db2.gz IKMBURJDYFYECV-ALMQMIPOSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3)[C@@H](CO)O2 ZINC000095912379 291490766 /nfs/dbraw/zinc/49/07/66/291490766.db2.gz IKMBURJDYFYECV-KRVGCVIGSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN CCOC(=O)C[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC1CCCCC1 ZINC000027189929 563040976 /nfs/dbraw/zinc/04/09/76/563040976.db2.gz IARBXRAXRCXGEB-LHOGZMIVSA-N 0 0 499.461 2.934 1 10 JFCFRN CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=N/C(=O)OCc3ccccc3)c(C)c1O)[C@H]2COC(N)=O ZINC000053151223 563205065 /nfs/dbraw/zinc/20/50/65/563205065.db2.gz AXGBSUCVULPQGO-QKKCJLRLSA-N 0 0 483.481 2.522 1 10 JFCFRN COc1ccc(O)c([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1 ZINC000004436237 524768217 /nfs/dbraw/zinc/76/82/17/524768217.db2.gz WVCURKQSINRASS-AIFLQVKLSA-N 0 0 452.507 2.716 2 10 JFCFRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NCc4ccco4)cc3)CC2)cc1 ZINC000001324997 562919923 /nfs/dbraw/zinc/91/99/23/562919923.db2.gz UDLNLTNQIHGGRP-UHFFFAOYSA-N 0 0 455.536 2.729 3 10 JFCFRN CCn1c2nnc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2c2ccsc2c1=O ZINC000008589641 562942319 /nfs/dbraw/zinc/94/23/19/562942319.db2.gz AASJRKADMPJLEW-UHFFFAOYSA-N 0 0 480.594 2.806 1 10 JFCFRN COc1ccc(N2CCN(C(=O)[C@@H](C)n3c4c(c(C)nn4C)c(C(F)(F)F)cc3=O)CC2)cc1 ZINC000008604590 562946368 /nfs/dbraw/zinc/94/63/68/562946368.db2.gz BHYBUJLVZBZYFF-OAHLLOKOSA-N 0 0 477.487 2.981 1 10 JFCFRN CN1CCN(c2c(C[C@@H]3SC(=S)NC3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1 ZINC000028822907 563081501 /nfs/dbraw/zinc/08/15/01/563081501.db2.gz GGDXEGMZQANFTA-AWEZNQCLSA-N 0 0 455.531 2.702 1 10 JFCFRN CN(C)c1ccc(-c2nc3nccc(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1 ZINC000028824606 563082016 /nfs/dbraw/zinc/08/20/16/563082016.db2.gz VFWMNSOXRYPIMW-UHFFFAOYSA-N 0 0 462.583 2.908 1 10 JFCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc21 ZINC000029472801 563104729 /nfs/dbraw/zinc/10/47/29/563104729.db2.gz PTULYLGPGUQFIN-UHFFFAOYSA-N 0 0 492.561 2.760 1 10 JFCFRN CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000040429263 563143222 /nfs/dbraw/zinc/14/32/22/563143222.db2.gz LPKAMAOOCWQPKY-UHFFFAOYSA-N 0 0 479.599 2.842 1 10 JFCFRN CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCOCC2)c(O)c(N2CCOCC2)c1 ZINC000040565610 563145568 /nfs/dbraw/zinc/14/55/68/563145568.db2.gz UZEDTYIQWUBDES-UHFFFAOYSA-N 0 0 493.564 2.655 1 10 JFCFRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001413762 194116887 /nfs/dbraw/zinc/11/68/87/194116887.db2.gz YWXDSKQZJXAVFZ-IAAPFODBSA-N 0 0 489.597 2.635 1 10 JFCFRN OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O3)[C@H](CO)O2 ZINC000013312752 560214274 /nfs/dbraw/zinc/21/42/74/560214274.db2.gz VFRNUFCAUUHPDI-HMBNVNLOSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@H]3O)CC2 ZINC000013441406 562963366 /nfs/dbraw/zinc/96/33/66/562963366.db2.gz PQRDWKDEWVPKGS-RUZDIDTESA-N 0 0 490.420 2.528 1 10 JFCFRN Nc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)c(=O)n4n3CC3(C4)OCCO3)n2)cc1 ZINC000028359378 563061638 /nfs/dbraw/zinc/06/16/38/563061638.db2.gz VXQPPYQNKSVBRA-UHFFFAOYSA-N 0 0 474.496 2.864 1 10 JFCFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2 ZINC000028567381 563069759 /nfs/dbraw/zinc/06/97/59/563069759.db2.gz AMIHNQRDTPPPEP-VQEXNLMWSA-N 0 0 454.523 2.758 1 10 JFCFRN COC(=O)CCCCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000028875251 563084369 /nfs/dbraw/zinc/08/43/69/563084369.db2.gz NZWJVXYPJYJQQV-YVWYTEFXSA-N 0 0 487.505 2.526 1 10 JFCFRN COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@@H]5C4=O)c3)CC2)cc1 ZINC000009490079 524421811 /nfs/dbraw/zinc/42/18/11/524421811.db2.gz RWWCJONYWYADSM-VBVDBJQASA-N 0 0 457.530 2.969 1 10 JFCFRN COc1ccc(N2CCN(C(=O)[C@H](C)n3c4c(c(C)nn4C)c(C(F)(F)F)cc3=O)CC2)cc1 ZINC000008604587 562946373 /nfs/dbraw/zinc/94/63/73/562946373.db2.gz BHYBUJLVZBZYFF-HNNXBMFYSA-N 0 0 477.487 2.981 1 10 JFCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc21 ZINC000029346037 563101314 /nfs/dbraw/zinc/10/13/14/563101314.db2.gz HJPHVYDSLSTSRB-UHFFFAOYSA-N 0 0 493.545 2.727 1 10 JFCFRN O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc(O)c(O)c1)NC[C@H]1CCCO1 ZINC000004101528 194377576 /nfs/dbraw/zinc/37/75/76/194377576.db2.gz MDDKUIQBOMFNMN-QGZVFWFLSA-N 0 0 497.573 2.858 3 10 JFCFRN OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)[C@@H](CO)O2 ZINC000033833122 560088101 /nfs/dbraw/zinc/08/81/01/560088101.db2.gz VFRNUFCAUUHPDI-VPGNMDRPSA-N 0 0 494.496 2.850 1 10 biogenic,in-vitro JFCFRN COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc3c(c1O)C(=O)O[C@@H]3O)CC2 ZINC000013441404 562963358 /nfs/dbraw/zinc/96/33/58/562963358.db2.gz PQRDWKDEWVPKGS-VWLOTQADSA-N 0 0 490.420 2.528 1 10 JFCFRN CCOC(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 ZINC000013863964 563003695 /nfs/dbraw/zinc/00/36/95/563003695.db2.gz NJPIVERPPKGFJN-QFIPXVFZSA-N 0 0 493.589 2.823 1 10 JFCFRN C[C@H]1CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)CC[NH2+]1 ZINC000035064988 563118696 /nfs/dbraw/zinc/11/86/96/563118696.db2.gz PZDWRIGTSOVUAF-NSHDSACASA-N 0 0 451.961 2.579 1 10 JFCFRN COc1cc2c3c(n(CCCn4cncn4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000035064625 563118691 /nfs/dbraw/zinc/11/86/91/563118691.db2.gz GBFWHISXJPWTHR-UHFFFAOYSA-N 0 0 460.446 2.641 1 10 JFCFRN COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2)cc1 ZINC000009490078 524422159 /nfs/dbraw/zinc/42/21/59/524422159.db2.gz RWWCJONYWYADSM-LYWNTADJSA-N 0 0 457.530 2.969 1 10 JFCFRN COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009490056 524719191 /nfs/dbraw/zinc/71/91/91/524719191.db2.gz KXBNNKBMGSVPOH-UHFFFAOYSA-N 0 0 477.569 2.796 1 10 JFCFRN CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1 ZINC000013863954 563003717 /nfs/dbraw/zinc/00/37/17/563003717.db2.gz ACMSOKWYNMZLCO-NRFANRHFSA-N 0 0 464.570 2.918 1 10 JFCFRN CN1CCN(c2ccc([C@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])CC1 ZINC000015937479 563012361 /nfs/dbraw/zinc/01/23/61/563012361.db2.gz VRDZWYCSNKSCMY-QFIPXVFZSA-N 0 0 475.549 2.775 3 10 JFCFRN C[C@@H]1CN(C(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nsnc32)CC[NH2+]1 ZINC000035064986 563118694 /nfs/dbraw/zinc/11/86/94/563118694.db2.gz PZDWRIGTSOVUAF-LLVKDONJSA-N 0 0 451.961 2.579 1 10 JFCFRN O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCC3)ccc1C2=O ZINC000040954854 563160602 /nfs/dbraw/zinc/16/06/02/563160602.db2.gz CJLKYQVGOOCWAC-UHFFFAOYSA-N 0 0 460.534 2.531 1 10 in-vivo JFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ccc2nc(NCCN2CCOCC2)c1=O ZINC000043077462 563166812 /nfs/dbraw/zinc/16/68/12/563166812.db2.gz USFVOQOJWOHVLK-UHFFFAOYSA-N 0 0 467.570 2.638 1 10 JFCFRN COc1cc(C2=NN(C(=O)COC(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1O ZINC000058609111 563208474 /nfs/dbraw/zinc/20/84/74/563208474.db2.gz GVLHXZZHQUJIHR-QGZVFWFLSA-N 0 0 458.467 2.667 1 10 JFCFRN COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2 ZINC000013862832 563003004 /nfs/dbraw/zinc/00/30/04/563003004.db2.gz GKNYSTDFDJPKOW-UHFFFAOYSA-N 0 0 466.446 2.516 1 10 JFCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000029124663 563094404 /nfs/dbraw/zinc/09/44/04/563094404.db2.gz KCKWBDPWXNMHNS-CALCHBBNSA-N 0 0 458.584 2.809 1 10 JFCFRN