smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@@H]4CC[N+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000003982723 717097875 /nfs/dbraw/zinc/09/78/75/717097875.db2.gz QXHZFRFLHMUFNH-VNCRRNCMSA-O 1 0 455.557 -0.760 1 30 JBEFRO O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000006041278 562936706 /nfs/dbraw/zinc/93/67/06/562936706.db2.gz OULQVXGBZGDFAX-OJLHZMCKSA-N 1 0 484.509 -0.778 1 30 JBEFRO CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=[NH2+] ZINC000013436204 562962399 /nfs/dbraw/zinc/96/23/99/562962399.db2.gz GOTVHARVHLUODB-SJORKVTESA-N 1 0 452.581 -0.692 1 30 JBEFRO NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O ZINC000013439339 562962806 /nfs/dbraw/zinc/96/28/06/562962806.db2.gz PTYYNQHOHSWREY-ROUUACIJSA-N 1 0 480.591 -0.566 1 30 JBEFRO COC(=O)[C@H](COC(=O)c1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442638 562963653 /nfs/dbraw/zinc/96/36/53/562963653.db2.gz ZFWVTISCNPYKJU-JYJNAYRXSA-N 1 0 455.533 -0.092 1 30 JBEFRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000013558643 562974393 /nfs/dbraw/zinc/97/43/93/562974393.db2.gz MBLJBGZWLHTJBH-SZMVWBNQSA-N 1 0 459.551 -0.199 1 30 JBEFRO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CC[NH2+]CC(=O)N3CCC[C@H]3C#N)CC2)cc1 ZINC000013679150 562983971 /nfs/dbraw/zinc/98/39/71/562983971.db2.gz KEJZQAMISBJAEB-IBGZPJMESA-N 1 0 490.586 -0.028 1 30 JBEFRO NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O ZINC000013760080 562989402 /nfs/dbraw/zinc/98/94/02/562989402.db2.gz WZYFZDIYCCGIQM-IRXDYDNUSA-N 1 0 466.564 -0.956 1 30 in-vitro JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@@H](O)C2)C1 ZINC000013801856 562994168 /nfs/dbraw/zinc/99/41/68/562994168.db2.gz PDSIFDCCDCLQJN-UAGQMJEPSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(O)CC2)C1 ZINC000013801872 562994172 /nfs/dbraw/zinc/99/41/72/562994172.db2.gz FPPNPNRBRLELTJ-YOEHRIQHSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(O)CC2)C1 ZINC000013801874 562994243 /nfs/dbraw/zinc/99/42/43/562994243.db2.gz FPPNPNRBRLELTJ-PBHICJAKSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@H]4CC[N+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000013915096 717110127 /nfs/dbraw/zinc/11/01/27/717110127.db2.gz QXHZFRFLHMUFNH-YSLTYBMQSA-O 1 0 455.557 -0.760 1 30 JBEFRO CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000026021591 563021962 /nfs/dbraw/zinc/02/19/62/563021962.db2.gz WBCDJYUJONNYJF-IHPCNDPISA-N 1 0 476.578 -0.292 1 30 JBEFRO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000026022565 563022021 /nfs/dbraw/zinc/02/20/21/563022021.db2.gz ZXRMYKJEEMKDBR-IHPCNDPISA-N 1 0 476.578 -0.292 1 30 JBEFRO CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(N)=O ZINC000026742064 563034767 /nfs/dbraw/zinc/03/47/67/563034767.db2.gz NPIXHMFCFTYHTP-GKCIPKSASA-N 1 0 483.573 -0.585 1 30 JBEFRO CO/N=C1\CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)C[C@@H]1C[NH3+] ZINC000027518329 563044543 /nfs/dbraw/zinc/04/45/43/563044543.db2.gz BJNTUYDZHGXLIF-BFTUNVMXSA-N 1 0 481.575 -0.977 1 30 JBEFRO CO/N=C1\CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)C[C@H]1C[NH3+] ZINC000027518330 563044566 /nfs/dbraw/zinc/04/45/66/563044566.db2.gz BJNTUYDZHGXLIF-UFEPZHSFSA-N 1 0 481.575 -0.977 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@@H](O)C2)C1 ZINC000027522150 563045123 /nfs/dbraw/zinc/04/51/23/563045123.db2.gz PDSIFDCCDCLQJN-USXIJHARSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2CO)C1 ZINC000027523181 563045203 /nfs/dbraw/zinc/04/52/03/563045203.db2.gz CMYCLGUBVOAUKS-XIRDDKMYSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2CO)C1 ZINC000027523182 563045191 /nfs/dbraw/zinc/04/51/91/563045191.db2.gz CMYCLGUBVOAUKS-PVAVHDDUSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2CO)C1 ZINC000027523183 563045199 /nfs/dbraw/zinc/04/51/99/563045199.db2.gz CMYCLGUBVOAUKS-BHYGNILZSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2CO)C1 ZINC000027523184 563045204 /nfs/dbraw/zinc/04/52/04/563045204.db2.gz CMYCLGUBVOAUKS-HYVNUMGLSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(O)CC2)C1 ZINC000027523514 563045293 /nfs/dbraw/zinc/04/52/93/563045293.db2.gz FPPNPNRBRLELTJ-WMLDXEAASA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(O)CC2)C1 ZINC000027523515 563045300 /nfs/dbraw/zinc/04/53/00/563045300.db2.gz FPPNPNRBRLELTJ-RHSMWYFYSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NO ZINC000027865507 563052315 /nfs/dbraw/zinc/05/23/15/563052315.db2.gz WQQXUBKIAFYSHU-CCKFTAQKSA-N 1 0 471.514 -0.884 1 30 JBEFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)CC(=O)NO ZINC000027867456 563052443 /nfs/dbraw/zinc/05/24/43/563052443.db2.gz RZFBBVHHCGRVRQ-CCKFTAQKSA-N 1 0 471.514 -0.537 1 30 JBEFRO CSCC[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028091336 563055673 /nfs/dbraw/zinc/05/56/73/563055673.db2.gz ZXYHDDBYHYKLSF-ZOFXXKQRSA-N 1 0 452.537 -0.482 1 30 JBEFRO COC(=O)N1c2c(ccc(OC)c2O)[C@@]23CC[N@@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042209 563091855 /nfs/dbraw/zinc/09/18/55/563091855.db2.gz GXDHEFQHGXMJAL-JXFMMCSMSA-N 1 0 488.493 -0.122 1 30 JBEFRO COC(=O)N1c2c(cccc2O)[C@@]23CC[N@@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042213 563091876 /nfs/dbraw/zinc/09/18/76/563091876.db2.gz SNYWZYAYAZZSTH-XOVVLEAVSA-N 1 0 458.467 -0.131 1 30 JBEFRO COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC[N@@H+]4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000029042215 563091860 /nfs/dbraw/zinc/09/18/60/563091860.db2.gz QWMLWRHZSYYKIR-JXFMMCSMSA-N 1 0 486.477 -0.108 1 30 JBEFRO CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)C=O ZINC000029469574 563104446 /nfs/dbraw/zinc/10/44/46/563104446.db2.gz SDHUBIMNNXCDCV-ULQDDVLXSA-N 1 0 454.572 -0.626 1 30 in-vivo JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H](O)C2)C1 ZINC000036242774 563124866 /nfs/dbraw/zinc/12/48/66/563124866.db2.gz PDSIFDCCDCLQJN-XIRDDKMYSA-N 1 0 466.608 -0.026 1 30 JBEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H](O)C2)C1 ZINC000036242779 563124917 /nfs/dbraw/zinc/12/49/17/563124917.db2.gz PDSIFDCCDCLQJN-BHYGNILZSA-N 1 0 466.608 -0.026 1 30 JBEFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH2+]C[C@H](O)CO)cnc2C#CC(C)(C)O ZINC000040430496 563143655 /nfs/dbraw/zinc/14/36/55/563143655.db2.gz XMRDIROQMJMYRD-ZDUSSCGKSA-N 1 0 459.507 -0.083 1 30 JBEFRO C#CCOc1ccc(C(=O)c2ccc(C(=O)NCCC[N@H+]3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1 ZINC000045337622 563190628 /nfs/dbraw/zinc/19/06/28/563190628.db2.gz ISWDTKRAKJESLP-PEISPCAHSA-N 1 0 482.533 -0.191 1 30 in-vivo JBEFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO ZINC000045364567 563192815 /nfs/dbraw/zinc/19/28/15/563192815.db2.gz VAIXJDVUSNCVHE-ULQDDVLXSA-N 1 0 494.553 -0.837 1 30 JBEFRO NC(=[NH2+])Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000060247431 563209426 /nfs/dbraw/zinc/20/94/26/563209426.db2.gz RDUQRAUYJHCRJD-NVQRDWNXSA-N 1 0 468.474 -0.555 1 30 JBEFRO NC(=[NH2+])N[C@H]1CCOC[C@@H]2O[C@H](Oc3c(O)c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000085593140 560065396 /nfs/dbraw/zinc/06/53/96/560065396.db2.gz WYJXVMQLDKRPTE-BWHQQYENSA-N 1 0 499.476 -0.911 1 30 biogenic,in-vitro JBEFRO NC(=[NH2+])N[C@@H]1C=COC[C@@H]2O[C@H](Oc3c(O)c4c(cc31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000103527538 560051132 /nfs/dbraw/zinc/05/11/32/560051132.db2.gz HJZBIEXPVZETJA-AJHSQJFVSA-N 1 0 497.460 -0.788 1 30 biogenic,in-vitro JBEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@@H]4CC[N@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638447 717166649 /nfs/dbraw/zinc/16/66/49/717166649.db2.gz QXHZFRFLHMUFNH-BMDFOBFESA-O 1 0 455.557 -0.760 1 30 JBEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@@H]4CC[N@@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638448 717166683 /nfs/dbraw/zinc/16/66/83/717166683.db2.gz QXHZFRFLHMUFNH-BMEVNNKYSA-O 1 0 455.557 -0.760 1 30 JBEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@H]4CC[N@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638449 717166644 /nfs/dbraw/zinc/16/66/44/717166644.db2.gz QXHZFRFLHMUFNH-HECQRJCFSA-O 1 0 455.557 -0.760 1 30 JBEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H]([C@H]4CC[N@@+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12 ZINC000253638450 717166624 /nfs/dbraw/zinc/16/66/24/717166624.db2.gz QXHZFRFLHMUFNH-JXOFUNFMSA-O 1 0 455.557 -0.760 1 30 JBEFRO