smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)[C@H]2[C@@H](CC(N)=O)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@@H]2C1=O ZINC000008995726 554856346 /nfs/dbraw/zinc/85/63/46/554856346.db2.gz LBUKUGGBXQRUOG-ZLJVHPLZSA-N 1 1 451.277 -0.309 40 0 JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21)N1CCCC1 ZINC000015707537 555952918 /nfs/dbraw/zinc/95/29/18/555952918.db2.gz HWEAWWGPTVRCMG-KSZLIROESA-N 1 1 452.625 -0.873 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21)N1CCCC1 ZINC000015707537 555952916 /nfs/dbraw/zinc/95/29/16/555952916.db2.gz HWEAWWGPTVRCMG-KSZLIROESA-N 1 1 452.625 -0.873 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21)NCc1ccccc1 ZINC000015707826 555953310 /nfs/dbraw/zinc/95/33/10/555953310.db2.gz BPDKBUARDVPPHR-HBMCJLEFSA-N 1 1 488.658 -0.179 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21)NCc1ccccc1 ZINC000015707826 555953308 /nfs/dbraw/zinc/95/33/08/555953308.db2.gz BPDKBUARDVPPHR-HBMCJLEFSA-N 1 1 488.658 -0.179 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21)NCc1cccs1 ZINC000015708023 555953404 /nfs/dbraw/zinc/95/34/04/555953404.db2.gz QUNFDJLFTRZRET-SCTDSRPQSA-N 1 1 494.687 -0.118 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21)NCc1cccs1 ZINC000015708023 555953400 /nfs/dbraw/zinc/95/34/00/555953400.db2.gz QUNFDJLFTRZRET-SCTDSRPQSA-N 1 1 494.687 -0.118 40 0 biogenic,in-vitro JBABMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)[N@@H+]2C1 ZINC000015708167 555953688 /nfs/dbraw/zinc/95/36/88/555953688.db2.gz IJUOVYMWRJOISP-OTWHNJEPSA-N 1 1 489.646 -0.438 40 0 biogenic,in-vitro JBABMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)[N@H+]2C1 ZINC000015708167 555953685 /nfs/dbraw/zinc/95/36/85/555953685.db2.gz IJUOVYMWRJOISP-OTWHNJEPSA-N 1 1 489.646 -0.438 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21)N1CCCCC1 ZINC000015708551 555953768 /nfs/dbraw/zinc/95/37/68/555953768.db2.gz BPKKVIRBKDPYBA-OTWHNJEPSA-N 1 1 466.652 -0.483 40 0 biogenic,in-vitro JBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21)N1CCCCC1 ZINC000015708551 555953766 /nfs/dbraw/zinc/95/37/66/555953766.db2.gz BPKKVIRBKDPYBA-OTWHNJEPSA-N 1 1 466.652 -0.483 40 0 biogenic,in-vitro JBABMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@H+]21 ZINC000015708661 555953746 /nfs/dbraw/zinc/95/37/46/555953746.db2.gz GGTHQVUVDLDVDR-KSZLIROESA-N 1 1 454.641 -0.627 40 0 biogenic,in-vitro JBABMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)C[N@@H+]21 ZINC000015708661 555953743 /nfs/dbraw/zinc/95/37/43/555953743.db2.gz GGTHQVUVDLDVDR-KSZLIROESA-N 1 1 454.641 -0.627 40 0 biogenic,in-vitro JBABMO CC[N@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC ZINC000085489104 560075681 /nfs/dbraw/zinc/07/56/81/560075681.db2.gz FPECZWKKKKZPPP-LNNHRGTRSA-N 1 1 453.576 -0.527 40 0 biogenic,in-vitro JBABMO Cc1nnc(SCCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 ZINC000096306440 130056517 /nfs/dbraw/zinc/05/65/17/130056517.db2.gz PVCZVYRDUUAALN-UHFFFAOYSA-N 1 1 452.566 -0.510 40 0 JBABMO COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2CC(N)=O)c2cc(Br)ccc2NC1=O ZINC000103515304 569835609 /nfs/dbraw/zinc/83/56/09/569835609.db2.gz LBUKUGGBXQRUOG-DGBRYZOVSA-N 1 1 451.277 -0.309 40 0 JBABMO COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](C4CCN(C(C)=O)CC4)C3)C2=O)cc1 ZINC000225395330 560043942 /nfs/dbraw/zinc/04/39/42/560043942.db2.gz UFZVIRMKSFHCGA-RTWAWAEBSA-N 1 1 484.553 -0.158 40 0 biogenic,in-vitro JBABMO CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[NH2+]C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400842 570096534 /nfs/dbraw/zinc/09/65/34/570096534.db2.gz MAKTXLOJJSKFSY-LKCYJCQHSA-N 1 1 466.560 -0.535 40 0 JBABMO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[NH2+]C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403439 570096840 /nfs/dbraw/zinc/09/68/40/570096840.db2.gz PWPVGPNBHNQGNL-ZNWBIBPKSA-N 1 1 460.531 -0.322 40 0 JBABMO CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)[C@H]2O)CC1 ZINC000257214843 570112485 /nfs/dbraw/zinc/11/24/85/570112485.db2.gz CNQLOHDNRJANHU-MBOZVWFJSA-N 1 1 464.544 -0.607 40 0 JBABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257225777 570115855 /nfs/dbraw/zinc/11/58/55/570115855.db2.gz FHTBBBKCWPHHPG-HKUYNNGSSA-N 1 1 452.577 -0.004 40 0 JBABMO CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CC[C@@H]2O)CC1 ZINC000257230185 570117091 /nfs/dbraw/zinc/11/70/91/570117091.db2.gz GBFHQGNDWBJXTE-OALUTQOASA-N 1 1 468.576 -0.463 40 0 JBABMO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCCN3CCOCC3)c(OC)c2)C[C@H]1O ZINC000257232439 570117794 /nfs/dbraw/zinc/11/77/94/570117794.db2.gz GKVBASRNWMQCCP-IRLDBZIGSA-N 1 1 453.536 -0.924 40 0 JBABMO O=C(COc1ccc(C[N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)cc1)N1CCOCC1 ZINC000257274679 570131011 /nfs/dbraw/zinc/13/10/11/570131011.db2.gz NMBSKFRCKGFDIM-QPPBQGQZSA-N 1 1 470.526 -0.343 40 0 JBABMO O=C(COc1ccc(C[N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)cc1)N1CCOCC1 ZINC000257275438 570131157 /nfs/dbraw/zinc/13/11/57/570131157.db2.gz NPKFFCSOYNBDQS-KNQAVFIVSA-N 1 1 476.555 -0.282 40 0 JBABMO O=C(COc1ccc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)cc1)N1CCOCC1 ZINC000257296986 570137667 /nfs/dbraw/zinc/13/76/67/570137667.db2.gz RFHHCPPTMOCZHT-NFBKMPQASA-N 1 1 473.530 -0.625 40 0 JBABMO COc1cc(C[N@@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000257311423 570141926 /nfs/dbraw/zinc/14/19/26/570141926.db2.gz UJJNSBUSPZIJHL-ISKFKSNPSA-N 1 1 489.573 -0.143 40 0 JBABMO CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)COc3ccc(S(N)(=O)=O)cc3C)[C@H]2O)CC1 ZINC000257337126 570149582 /nfs/dbraw/zinc/14/95/82/570149582.db2.gz YRNHCABCYBZHNQ-DBXWQHBBSA-N 1 1 468.576 -0.416 40 0 JBABMO CN(C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575423575 1067933555 /nfs/dbraw/zinc/93/35/55/1067933555.db2.gz OPBPBIWRTDQXFM-PMACEKPBSA-N 1 1 494.724 -0.563 40 0 JBABMO CN(C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575423576 1067933610 /nfs/dbraw/zinc/93/36/10/1067933610.db2.gz OPBPBIWRTDQXFM-WOJBJXKFSA-N 1 1 494.724 -0.563 40 0 JBABMO CS(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O ZINC000585270384 1067670884 /nfs/dbraw/zinc/67/08/84/1067670884.db2.gz IPLSQJHYPIMVOQ-TZIWHRDSSA-N 1 1 455.577 -0.075 40 0 JBABMO CS(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O ZINC000585270384 1067670873 /nfs/dbraw/zinc/67/08/73/1067670873.db2.gz IPLSQJHYPIMVOQ-TZIWHRDSSA-N 1 1 455.577 -0.075 40 0 JBABMO O=C(NC[C@]1(O)CC[N@H+](Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1 ZINC000585271264 1067718033 /nfs/dbraw/zinc/71/80/33/1067718033.db2.gz DRHBYILEGUHFRN-FYYLOGMGSA-N 1 1 459.547 -0.152 40 0 JBABMO CCOc1cc(C[N@H+]2C[C@@H](O)[C@](O)(CNC(=O)COC)C2)ccc1OCCN1CCOCC1 ZINC000585274341 1067717998 /nfs/dbraw/zinc/71/79/98/1067717998.db2.gz VHQINJHQKMFQKV-GGAORHGYSA-N 1 1 467.563 -0.534 40 0 JBABMO CCOc1cc(C[N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)COC)C2)ccc1OCCN1CCOCC1 ZINC000585274341 1067717988 /nfs/dbraw/zinc/71/79/88/1067717988.db2.gz VHQINJHQKMFQKV-GGAORHGYSA-N 1 1 467.563 -0.534 40 0 JBABMO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C1 ZINC000585284586 1067718354 /nfs/dbraw/zinc/71/83/54/1067718354.db2.gz UAMPOEJEZKDSAK-KRWDZBQOSA-N 1 1 454.593 -0.034 40 0 JBABMO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C1 ZINC000585284594 1067718481 /nfs/dbraw/zinc/71/84/81/1067718481.db2.gz UAMPOEJEZKDSAK-QGZVFWFLSA-N 1 1 454.593 -0.034 40 0 JBABMO