smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSC[C@@H](O)CO)C(=O)[O-])c(=O)n21 ZINC000013489343 562968572 /nfs/dbraw/zinc/96/85/72/562968572.db2.gz YUACNOXSAPGOFR-KKUMJFAQSA-N 0 1 494.530 -1.763 1 0 JAAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSC[C@@H](O)CO)C(=O)[O-])c(=O)n21 ZINC000013489345 562968614 /nfs/dbraw/zinc/96/86/14/562968614.db2.gz YUACNOXSAPGOFR-SOUVJXGZSA-N 0 1 494.530 -1.763 1 0 JAAFMN CSCC[C@H]([NH3+])C(=O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013536715 560218888 /nfs/dbraw/zinc/21/88/88/560218888.db2.gz RZQLXQQLNKBFRX-TWBCTODHSA-N 0 1 478.424 -1.232 1 0 in-vitro JAAFMN C=C(NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000013543737 562973087 /nfs/dbraw/zinc/97/30/87/562973087.db2.gz VZQHRKZCAZCACO-PYJNHQTQSA-N 0 1 484.558 -2.558 1 0 in-vitro JAAFMN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC(=O)[C@@H](N)CCCC[NH3+])[C@@H](O)[C@H]1O ZINC000013549831 560219829 /nfs/dbraw/zinc/21/98/29/560219829.db2.gz RZWIOOBQBMRZTQ-OPYVMVOTSA-N 0 1 475.399 -1.856 1 0 in-vitro JAAFMN NC(=O)C[C@@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCC[C@H]2C(N)=O)NC1=O ZINC000026567030 563029664 /nfs/dbraw/zinc/02/96/64/563029664.db2.gz AWYRSDOPVOSWTG-YDZRNGNQSA-N 0 1 475.546 -1.443 1 0 JAAFMN NC(=O)C[C@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCC[C@H]2C(N)=O)NC1=O ZINC000026567033 563029672 /nfs/dbraw/zinc/02/96/72/563029672.db2.gz AWYRSDOPVOSWTG-AKHDSKFASA-N 0 1 475.546 -1.443 1 0 JAAFMN NC(=O)C[C@@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@@H](O)CN2CCC[C@H]2C(N)=O)NC1=O ZINC000026573176 563030170 /nfs/dbraw/zinc/03/01/70/563030170.db2.gz AWYRSDOPVOSWTG-XWSJACJDSA-N 0 1 475.546 -1.443 1 0 JAAFMN NC(=O)C[C@H]1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@@H](O)CN2CCC[C@H]2C(N)=O)NC1=O ZINC000026573179 563030108 /nfs/dbraw/zinc/03/01/08/563030108.db2.gz AWYRSDOPVOSWTG-YRXWBPOGSA-N 0 1 475.546 -1.443 1 0 JAAFMN CC(C)C[C@@H](C(=O)NCCO)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000027209360 563041851 /nfs/dbraw/zinc/04/18/51/563041851.db2.gz VUGAWSMBDUQEPR-MNEFBYGVSA-N 0 1 479.578 -1.136 1 0 JAAFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000027317066 563042703 /nfs/dbraw/zinc/04/27/03/563042703.db2.gz SLEBTZVIISRYKI-VGWMRTNUSA-N 0 1 473.527 -2.394 1 0 JAAFMN CC(=O)OCC[N@@H+](CCO)CC[P@](=O)([O-])OC[C@H]1O[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000028817053 563079679 /nfs/dbraw/zinc/07/96/79/563079679.db2.gz WGWDLWOMKMWYRH-HDEZJCGLSA-N 0 1 495.422 -2.915 1 0 JAAFMN C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc(CNC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029402998 563102725 /nfs/dbraw/zinc/10/27/25/563102725.db2.gz RYGIQKXZAJNLTH-INTQDDNPSA-N 0 1 462.471 -3.386 1 0 JAAFMN C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc(CNC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029403001 563102698 /nfs/dbraw/zinc/10/26/98/563102698.db2.gz RYGIQKXZAJNLTH-LSJOCFKGSA-N 0 1 462.471 -3.386 1 0 JAAFMN NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N1 ZINC000029478782 563105108 /nfs/dbraw/zinc/10/51/08/563105108.db2.gz BDLXRHXTYUQFLN-JYJNAYRXSA-N 0 1 462.507 -2.477 1 0 JAAFMN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC[C@@H]([NH3+])Cc2cnc[nH]2)[C@@H](O)[C@H]1O ZINC000029546899 563105988 /nfs/dbraw/zinc/10/59/88/563105988.db2.gz SBCKMBGGZNSZKS-TXRSOIPOSA-N 0 1 470.383 -1.546 1 0 JAAFMN COCC(=O)N[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000032138278 563109600 /nfs/dbraw/zinc/10/96/00/563109600.db2.gz YHRPCDMWONJDBW-YRGUDCOPSA-N 0 1 455.493 -1.028 1 0 JAAFMN COCC(=O)N[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000032138279 563109606 /nfs/dbraw/zinc/10/96/06/563109606.db2.gz YHRPCDMWONJDBW-RSUGUSAISA-N 0 1 455.493 -1.028 1 0 JAAFMN CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O ZINC000036286804 563125507 /nfs/dbraw/zinc/12/55/07/563125507.db2.gz XRLOUEXIFBLWSH-ULQDDVLXSA-N 0 1 494.549 -3.012 1 0 JAAFMN C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O ZINC000040409050 563140445 /nfs/dbraw/zinc/14/04/45/563140445.db2.gz JOJKNBPFPVBJJA-YTFOTSKYSA-N 0 1 481.554 -3.074 1 0 JAAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSC[C@H](O)CO)C(=O)[O-])c(=O)n21 ZINC000040670204 563147368 /nfs/dbraw/zinc/14/73/68/563147368.db2.gz YUACNOXSAPGOFR-ILXRZTDVSA-N 0 1 494.530 -1.763 1 0 JAAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSC[C@H](O)CO)C(=O)[O-])c(=O)n21 ZINC000040670210 563147389 /nfs/dbraw/zinc/14/73/89/563147389.db2.gz YUACNOXSAPGOFR-QLFBSQMISA-N 0 1 494.530 -1.763 1 0 JAAFMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O ZINC000040864112 563150694 /nfs/dbraw/zinc/15/06/94/563150694.db2.gz BMLGREDOAYSQKV-XUXIUFHCSA-N 0 1 467.527 -3.462 1 0 JAAFMN C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(N)=O ZINC000040898172 563154285 /nfs/dbraw/zinc/15/42/85/563154285.db2.gz NJOUNEAQFWPFOJ-XUXIUFHCSA-N 0 1 467.527 -3.462 1 0 JAAFMN C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O ZINC000040898175 563154279 /nfs/dbraw/zinc/15/42/79/563154279.db2.gz BFVXZJVQAGFFCS-XUXIUFHCSA-N 0 1 467.527 -3.462 1 0 JAAFMN Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)[C@@H](O)[C@H]1O ZINC000040973143 563161499 /nfs/dbraw/zinc/16/14/99/563161499.db2.gz MJQMLXWPVNJSJS-XLZJSAHRSA-N 0 1 461.482 -2.932 1 0 JAAFMN O=C1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045321640 563188200 /nfs/dbraw/zinc/18/82/00/563188200.db2.gz VMOVEXFBNSNHME-QZCFVMSDSA-N 0 1 485.540 -1.276 1 0 JAAFMN O=C1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000045321643 563188247 /nfs/dbraw/zinc/18/82/47/563188247.db2.gz VMOVEXFBNSNHME-RKWNZTQVSA-N 0 1 485.540 -1.276 1 0 JAAFMN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](CO)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999938 563197005 /nfs/dbraw/zinc/19/70/05/563197005.db2.gz BAHWHWBWKYKUCO-QXZZASLBSA-N 0 1 475.458 -2.610 1 0 JAAFMN N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](CO)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999940 563197010 /nfs/dbraw/zinc/19/70/10/563197010.db2.gz BAHWHWBWKYKUCO-VTDNPUABSA-N 0 1 475.458 -2.610 1 0 JAAFMN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](CO)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999942 563197014 /nfs/dbraw/zinc/19/70/14/563197014.db2.gz BAHWHWBWKYKUCO-NQFWHBGDSA-N 0 1 475.458 -2.610 1 0 JAAFMN N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@H](CO)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999944 563197017 /nfs/dbraw/zinc/19/70/17/563197017.db2.gz BAHWHWBWKYKUCO-XDRHKJPASA-N 0 1 475.458 -2.610 1 0 JAAFMN COCC(=O)N[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049016167 563197328 /nfs/dbraw/zinc/19/73/28/563197328.db2.gz YHRPCDMWONJDBW-CWFLGGNWSA-N 0 1 455.493 -1.028 1 0 JAAFMN COCC(=O)N[C@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000049016171 563197311 /nfs/dbraw/zinc/19/73/11/563197311.db2.gz YHRPCDMWONJDBW-YAQWBVNKSA-N 0 1 455.493 -1.028 1 0 JAAFMN C[N@@H+]1[C@@H]2Cc3ccc(O)c4c3[C@@]3(C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O4)[C@@H](O)C=C[C@@H]23 ZINC000049808463 563204367 /nfs/dbraw/zinc/20/43/67/563204367.db2.gz RRQCIFOUELJEOB-SPMOTQKJSA-N 0 1 477.466 -1.567 1 0 JAAFMN C[N@H+]1[C@@H]2Cc3ccc(O)c4c3[C@@]3(C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O4)[C@@H](O)C=C[C@@H]23 ZINC000049808463 563204366 /nfs/dbraw/zinc/20/43/66/563204366.db2.gz RRQCIFOUELJEOB-SPMOTQKJSA-N 0 1 477.466 -1.567 1 0 JAAFMN C[N@H+]1[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000049808464 563204341 /nfs/dbraw/zinc/20/43/41/563204341.db2.gz RRQCIFOUELJEOB-PKDSFKOFSA-N 0 1 477.466 -1.567 1 0 JAAFMN C[N@@H+]1[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000049808464 563204340 /nfs/dbraw/zinc/20/43/40/563204340.db2.gz RRQCIFOUELJEOB-PKDSFKOFSA-N 0 1 477.466 -1.567 1 0 JAAFMN CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N(CCCC(=O)N1CCNCC1)C(N)=[NH2+] ZINC000049808466 563204351 /nfs/dbraw/zinc/20/43/51/563204351.db2.gz WFADZALWQKQQCG-NYMASUJMSA-N 0 1 486.526 -3.651 1 0 JAAFMN COc1cc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)c(CCO)cc1O ZINC000085595405 291415866 /nfs/dbraw/zinc/41/58/66/291415866.db2.gz ZNLNYVSPAHUVKY-FEURWDGNSA-N 0 1 453.444 -1.156 1 0 biogenic,in-vitro JAAFMN