smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C ZINC000003870363 562929660 /nfs/dbraw/zinc/92/96/60/562929660.db2.gz PFRKDKQPQSBYQX-UHFFFAOYSA-N 0 3 485.509 -0.749 1 0 in-vitro JBAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(N)=[NH2+])cc1 ZINC000003955653 562930805 /nfs/dbraw/zinc/93/08/05/562930805.db2.gz GIFIGLJPDYSYDF-KBXCAEBGSA-N 0 3 476.559 -0.407 1 0 in-vitro JBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCOCCO ZINC000003993777 562931736 /nfs/dbraw/zinc/93/17/36/562931736.db2.gz VHENJJZKFLZVAS-GOSISDBHSA-N 0 3 477.566 -0.310 1 0 JBAFHN NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)/C=C/c2ccccc2)cc1 ZINC000013438817 562962675 /nfs/dbraw/zinc/96/26/75/562962675.db2.gz BQFZJSMJQJWSFL-DOJUMQAQSA-N 0 3 459.528 -0.346 1 0 JBAFHN NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)CCc2ccccc2)cc1 ZINC000013438820 562962700 /nfs/dbraw/zinc/96/27/00/562962700.db2.gz UIEFTXMHYNHGEZ-GOSISDBHSA-N 0 3 461.544 -0.774 1 0 JBAFHN NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)CC2CCCCC2)cc1 ZINC000013438826 562962649 /nfs/dbraw/zinc/96/26/49/562962649.db2.gz MXIQAZDBFHHAPP-QGZVFWFLSA-N 0 3 453.565 -0.436 1 0 JBAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013438830 562962688 /nfs/dbraw/zinc/96/26/88/562962688.db2.gz QJNHUFOFEMCMGR-KBXCAEBGSA-N 0 3 461.544 -0.428 1 0 in-vitro JBAFHN Cc1nc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000013560896 562975533 /nfs/dbraw/zinc/97/55/33/562975533.db2.gz XKLYGRJCQZRFPN-PMACEKPBSA-N 0 3 494.552 -0.138 1 0 JBAFHN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(c2ccncc2)CC1 ZINC000013860428 563002223 /nfs/dbraw/zinc/00/22/23/563002223.db2.gz NWZYPTBYXYPQFQ-UHFFFAOYSA-N 0 3 458.544 -0.424 1 0 JBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)N1CC[C@@H](O)C1 ZINC000014977496 563010660 /nfs/dbraw/zinc/01/06/60/563010660.db2.gz XFPBNXCMOFTXQF-IAGOWNOFSA-N 0 3 461.523 -0.012 1 0 JBAFHN NC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H](N)C(N)=O ZINC000026169682 563023231 /nfs/dbraw/zinc/02/32/31/563023231.db2.gz DLJFJHBQVLFRQH-STQMWFEESA-N 0 3 474.381 -0.639 1 0 JBAFHN NC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H](N)C(N)=O ZINC000026169687 563023194 /nfs/dbraw/zinc/02/31/94/563023194.db2.gz DLJFJHBQVLFRQH-OLZOCXBDSA-N 0 3 474.381 -0.639 1 0 JBAFHN NC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H](N)C(N)=O ZINC000026169691 563023199 /nfs/dbraw/zinc/02/31/99/563023199.db2.gz DLJFJHBQVLFRQH-QWHCGFSZSA-N 0 3 474.381 -0.639 1 0 JBAFHN NC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H](N)C(N)=O ZINC000026169696 563023192 /nfs/dbraw/zinc/02/31/92/563023192.db2.gz DLJFJHBQVLFRQH-CHWSQXEVSA-N 0 3 474.381 -0.639 1 0 JBAFHN CC(=O)Nc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000026834513 563036470 /nfs/dbraw/zinc/03/64/70/563036470.db2.gz UBFXHLSTKNEYCX-MKTLNFRJSA-N 0 3 498.544 -0.844 1 0 JBAFHN CC(=O)Nc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000026834514 563036466 /nfs/dbraw/zinc/03/64/66/563036466.db2.gz UBFXHLSTKNEYCX-YRFJAOGNSA-N 0 3 498.544 -0.844 1 0 JBAFHN NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000028524839 563067322 /nfs/dbraw/zinc/06/73/22/563067322.db2.gz LDQIZRYCJHGDQB-JAXLGGSGSA-N 0 3 469.542 -0.056 1 0 JBAFHN COC(=O)C(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706187 563075411 /nfs/dbraw/zinc/07/54/11/563075411.db2.gz JGOKMBUFCGMYLP-SFHVURJKSA-N 0 3 491.932 -0.545 1 0 JBAFHN COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706190 563075377 /nfs/dbraw/zinc/07/53/77/563075377.db2.gz JGOKMBUFCGMYLP-GOSISDBHSA-N 0 3 491.932 -0.545 1 0 JBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(N)=O ZINC000029049797 563092899 /nfs/dbraw/zinc/09/28/99/563092899.db2.gz GQKQTVLNTWJLJB-MRXNPFEDSA-N 0 3 460.539 -0.444 1 0 JBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(C)(=O)=O ZINC000029049988 563092902 /nfs/dbraw/zinc/09/29/02/563092902.db2.gz HETCKCDPOYWPQB-QGZVFWFLSA-N 0 3 495.606 -0.275 1 0 JBAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCS(C)(=O)=O ZINC000029050166 563092909 /nfs/dbraw/zinc/09/29/09/563092909.db2.gz NRRBOPOFYBNOKB-MRXNPFEDSA-N 0 3 481.579 -0.665 1 0 JBAFHN COC(=O)[C@@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)n1 ZINC000029128709 563096458 /nfs/dbraw/zinc/09/64/58/563096458.db2.gz GKVYPLWAVIZDDW-UXHICEINSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@@H](Cc1cnc[nH]1)NCc1cc(N(C)C)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)OC)n1 ZINC000029128709 563096457 /nfs/dbraw/zinc/09/64/57/563096457.db2.gz GKVYPLWAVIZDDW-UXHICEINSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)n1 ZINC000029128710 563096390 /nfs/dbraw/zinc/09/63/90/563096390.db2.gz GKVYPLWAVIZDDW-PMACEKPBSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@H](Cc1cnc[nH]1)NCc1cc(N(C)C)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)OC)n1 ZINC000029128710 563096388 /nfs/dbraw/zinc/09/63/88/563096388.db2.gz GKVYPLWAVIZDDW-PMACEKPBSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)n1 ZINC000029128711 563096419 /nfs/dbraw/zinc/09/64/19/563096419.db2.gz GKVYPLWAVIZDDW-WOJBJXKFSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@@H](Cc1cnc[nH]1)NCc1cc(N(C)C)cc(C(=O)N[C@H](Cc2c[nH]cn2)C(=O)OC)n1 ZINC000029128711 563096417 /nfs/dbraw/zinc/09/64/17/563096417.db2.gz GKVYPLWAVIZDDW-WOJBJXKFSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(N(C)C)cc(CN[C@@H](Cc2c[nH]cn2)C(=O)OC)n1 ZINC000029128712 563096381 /nfs/dbraw/zinc/09/63/81/563096381.db2.gz GKVYPLWAVIZDDW-VQTJNVASSA-N 0 3 498.544 -0.018 1 0 JBAFHN COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1 ZINC000029128712 563096380 /nfs/dbraw/zinc/09/63/80/563096380.db2.gz GKVYPLWAVIZDDW-VQTJNVASSA-N 0 3 498.544 -0.018 1 0 JBAFHN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4nnnn4CCN(C)C)C3)[C@H](C)[C@H]12 ZINC000029217777 563098790 /nfs/dbraw/zinc/09/87/90/563098790.db2.gz HILWIPYXICRQML-PEZGRIKUSA-N 0 3 497.647 -0.056 1 0 JBAFHN CCCN1C(=O)[C@H]2NC(c3ccc(OCC(=O)NCCNC(=O)CN)cc3)=N[C@H]2N(CCC)C1=O ZINC000029314950 563099958 /nfs/dbraw/zinc/09/99/58/563099958.db2.gz FEPRJBJJBNGDIP-FPOVZHCZSA-N 0 3 487.561 -0.615 1 0 JBAFHN CCCN1C(=O)[C@H]2NC(c3ccc(OCC(=O)NCCNC(=O)CN)cc3)=N[C@@H]2N(CCC)C1=O ZINC000029314955 563099923 /nfs/dbraw/zinc/09/99/23/563099923.db2.gz FEPRJBJJBNGDIP-PZJWPPBQSA-N 0 3 487.561 -0.615 1 0 JBAFHN CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)CN)cc3)=N[C@H]2N(CCC)C1=O ZINC000029314960 563099984 /nfs/dbraw/zinc/09/99/84/563099984.db2.gz FEPRJBJJBNGDIP-CTNGQTDRSA-N 0 3 487.561 -0.615 1 0 JBAFHN CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)CN)cc3)=N[C@@H]2N(CCC)C1=O ZINC000029314966 563099995 /nfs/dbraw/zinc/09/99/95/563099995.db2.gz FEPRJBJJBNGDIP-TZIWHRDSSA-N 0 3 487.561 -0.615 1 0 JBAFHN Cc1ncc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000029321608 563100133 /nfs/dbraw/zinc/10/01/33/563100133.db2.gz PGUYNSUWECOWIP-MAUKXSAKSA-N 0 3 477.547 -0.714 1 0 JBAFHN Cc1ncc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000029321615 563100158 /nfs/dbraw/zinc/10/01/58/563100158.db2.gz PGUYNSUWECOWIP-YJBOKZPZSA-N 0 3 477.547 -0.714 1 0 JBAFHN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(N)=O)[C@H](O)[C@@H]1N ZINC000034800725 563115284 /nfs/dbraw/zinc/11/52/84/563115284.db2.gz YDUKIINBZMKEPQ-NCLAMWEWSA-N 0 3 490.908 -0.713 1 0 JBAFHN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCCc2ccccn2)CC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470872 563136823 /nfs/dbraw/zinc/13/68/23/563136823.db2.gz DCIRIHHSVKXODL-UQEZQTQMSA-N 0 3 486.533 -0.841 1 0 JBAFHN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCc2ccccn2)CC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470872 563136822 /nfs/dbraw/zinc/13/68/22/563136822.db2.gz DCIRIHHSVKXODL-UQEZQTQMSA-N 0 3 486.533 -0.841 1 0 JBAFHN CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C ZINC000040422277 563141867 /nfs/dbraw/zinc/14/18/67/563141867.db2.gz AHCHZRDUJIZUAS-UHFFFAOYSA-N 0 3 484.521 -0.144 1 0 JBAFHN COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCN1CC=C3C=C[C@H](OC)C[C@]321 ZINC000040874014 563151874 /nfs/dbraw/zinc/15/18/74/563151874.db2.gz LDKVUIURMJHFPP-VGNMVZQISA-N 0 3 461.511 -0.158 1 0 JBAFHN CCCS(=O)(=O)[N-][C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(N)=[NH2+])cc1)[C@@H](C)O ZINC000040972864 563161397 /nfs/dbraw/zinc/16/13/97/563161397.db2.gz AIIJKVORRBMJHS-XOKHGSTOSA-N 0 3 487.648 -0.096 1 0 JBAFHN COC(=O)[C@H](CO[P@@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@@H](N)C(C)C ZINC000043104667 563167175 /nfs/dbraw/zinc/16/71/75/563167175.db2.gz MYFGLUIRDYELPC-IZJJZTDDSA-N 0 3 461.412 -0.951 1 0 JBAFHN COC(=O)[C@H](CO[P@]1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1)NC(=O)[C@@H](N)C(C)C ZINC000043104670 563167179 /nfs/dbraw/zinc/16/71/79/563167179.db2.gz MYFGLUIRDYELPC-RGSUETJASA-N 0 3 461.412 -0.951 1 0 JBAFHN N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000053293458 563205531 /nfs/dbraw/zinc/20/55/31/563205531.db2.gz QNZDHHNWUXIYOH-FQEVSTJZSA-N 0 3 478.571 -0.217 1 0 in-vivo JBAFHN NCc1cc2oc1CNC(=O)c1cc(CN)c(o1)CNC(=O)c1cc(CN)c(o1)CNC2=O ZINC000058581833 563207798 /nfs/dbraw/zinc/20/77/98/563207798.db2.gz VJLMKMBAHOONAQ-UHFFFAOYSA-N 0 3 456.459 -0.055 1 0 JBAFHN COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000059065899 569602304 /nfs/dbraw/zinc/60/23/04/569602304.db2.gz RXWNCPJZOCPEPQ-FFHWLQOYSA-N 0 3 471.518 -0.794 1 0 in-vitro JBAFHN CNCc1cc(O)c(OC)cc1/C=C/C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2 ZINC000085595390 560063997 /nfs/dbraw/zinc/06/39/97/560063997.db2.gz WQVJBIYDPCNFPM-WCCLSTEWSA-N 0 3 452.460 -0.972 1 0 biogenic,in-vitro JBAFHN COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](CNC[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595421 291425837 /nfs/dbraw/zinc/42/58/37/291425837.db2.gz OWHLUQQTBQBPML-BYIJMKRCSA-N 0 3 455.460 -0.694 1 0 biogenic,in-vitro JBAFHN