smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000020799917 527555117 /nfs/dbraw/zinc/55/51/17/527555117.db2.gz GCVLQQFRTDXGFW-NSHDSACASA-N 1 2 411.422 2.022 40 5 HEBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000408569747 559218195 /nfs/dbraw/zinc/21/81/95/559218195.db2.gz XOJTZZNLDRNVMP-IOLVHUCKSA-N 1 2 413.430 2.281 40 5 HEBBLO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-n1cc[nH+]c1 ZINC000020530094 568625686 /nfs/dbraw/zinc/62/56/86/568625686.db2.gz HABAZNFIFYKLDV-UHFFFAOYSA-N 1 2 413.459 2.291 40 5 HEBBLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000008380944 557784569 /nfs/dbraw/zinc/78/45/69/557784569.db2.gz QRAXTPMBZOPHQS-YRXWBPOGSA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000008380944 557784570 /nfs/dbraw/zinc/78/45/70/557784570.db2.gz QRAXTPMBZOPHQS-YRXWBPOGSA-N 1 2 405.410 2.430 40 5 HEBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000408569749 559218782 /nfs/dbraw/zinc/21/87/82/559218782.db2.gz XOJTZZNLDRNVMP-ZEDFQPKGSA-N 1 2 413.430 2.281 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000016038995 569028127 /nfs/dbraw/zinc/02/81/27/569028127.db2.gz QRAXTPMBZOPHQS-AKHDSKFASA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000016038995 569028128 /nfs/dbraw/zinc/02/81/28/569028128.db2.gz QRAXTPMBZOPHQS-AKHDSKFASA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000016038490 569028111 /nfs/dbraw/zinc/02/81/11/569028111.db2.gz WZBGXKYTPCROJF-NCXUSEDFSA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000016038490 569028112 /nfs/dbraw/zinc/02/81/12/569028112.db2.gz WZBGXKYTPCROJF-NCXUSEDFSA-N 1 2 405.410 2.430 40 5 HEBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000408569746 559218652 /nfs/dbraw/zinc/21/86/52/559218652.db2.gz XOJTZZNLDRNVMP-DFJMNXOESA-N 1 2 413.430 2.281 40 5 HEBBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000216862512 568834493 /nfs/dbraw/zinc/83/44/93/568834493.db2.gz CSTMFEGRGZMNBQ-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(OC)c1OC ZINC000408569748 559218333 /nfs/dbraw/zinc/21/83/33/559218333.db2.gz XOJTZZNLDRNVMP-PTMPUTRESA-N 1 2 413.430 2.281 40 5 HEBBLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000223652783 569030795 /nfs/dbraw/zinc/03/07/95/569030795.db2.gz VMHCOMJIBMBMKQ-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO COc1c(O)ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-] ZINC000261364009 569413595 /nfs/dbraw/zinc/41/35/95/569413595.db2.gz YPYIOOZAVJQRLO-INIZCTEOSA-O 1 2 414.423 2.453 40 5 HEBBLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000020635672 568638636 /nfs/dbraw/zinc/63/86/36/568638636.db2.gz SBICQWVZVLQTFP-ZDUSSCGKSA-N 1 2 411.422 2.022 40 5 HEBBLO Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216856359 568833000 /nfs/dbraw/zinc/83/30/00/568833000.db2.gz PBHOHJARTOTXNH-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO COC[C@H](C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)Oc1nonc1C ZINC000058055151 568881113 /nfs/dbraw/zinc/88/11/13/568881113.db2.gz VCUWMEBGCDMNNW-AWEZNQCLSA-N 1 2 411.846 2.156 40 5 HEBBLO Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cccc1[N+](=O)[O-] ZINC000041780549 525863324 /nfs/dbraw/zinc/86/33/24/525863324.db2.gz AKFARDWLLJZHBJ-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO COc1c(O)ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-] ZINC000261364010 569413610 /nfs/dbraw/zinc/41/36/10/569413610.db2.gz YPYIOOZAVJQRLO-MRXNPFEDSA-O 1 2 414.423 2.453 40 5 HEBBLO Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000045354817 526082375 /nfs/dbraw/zinc/08/23/75/526082375.db2.gz DQOAAGDOIFKMJC-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2 ZINC000020674010 568639557 /nfs/dbraw/zinc/63/95/57/568639557.db2.gz BMPXGSVCRFDNSW-ZDUSSCGKSA-N 1 2 411.422 2.022 40 5 HEBBLO COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009353716 569392455 /nfs/dbraw/zinc/39/24/55/569392455.db2.gz RLECGFLZYIEZDY-INDMIFKZSA-N 1 2 419.393 2.283 40 5 HEBBLO COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009353716 569392457 /nfs/dbraw/zinc/39/24/57/569392457.db2.gz RLECGFLZYIEZDY-INDMIFKZSA-N 1 2 419.393 2.283 40 5 HEBBLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000033897763 558771894 /nfs/dbraw/zinc/77/18/94/558771894.db2.gz WZBGXKYTPCROJF-YRXWBPOGSA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000033897763 558771898 /nfs/dbraw/zinc/77/18/98/558771898.db2.gz WZBGXKYTPCROJF-YRXWBPOGSA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103516974 560842829 /nfs/dbraw/zinc/84/28/29/560842829.db2.gz WZBGXKYTPCROJF-AKHDSKFASA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000103516974 560842830 /nfs/dbraw/zinc/84/28/30/560842830.db2.gz WZBGXKYTPCROJF-AKHDSKFASA-N 1 2 405.410 2.430 40 5 HEBBLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2 ZINC000020635669 568638670 /nfs/dbraw/zinc/63/86/70/568638670.db2.gz SBICQWVZVLQTFP-CYBMUJFWSA-N 1 2 411.422 2.022 40 5 HEBBLO COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261363198 568819308 /nfs/dbraw/zinc/81/93/08/568819308.db2.gz PVQFAARYLYLMBR-INIZCTEOSA-O 1 2 414.423 2.453 40 5 HEBBLO COC[C@@H](C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)Oc1nonc1C ZINC000058055155 568881081 /nfs/dbraw/zinc/88/10/81/568881081.db2.gz VCUWMEBGCDMNNW-CQSZACIVSA-N 1 2 411.846 2.156 40 5 HEBBLO COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261363200 569413515 /nfs/dbraw/zinc/41/35/15/569413515.db2.gz PVQFAARYLYLMBR-MRXNPFEDSA-O 1 2 414.423 2.453 40 5 HEBBLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2 ZINC000020799913 527555367 /nfs/dbraw/zinc/55/53/67/527555367.db2.gz GCVLQQFRTDXGFW-LLVKDONJSA-N 1 2 411.422 2.022 40 5 HEBBLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2 ZINC000020674007 568639447 /nfs/dbraw/zinc/63/94/47/568639447.db2.gz BMPXGSVCRFDNSW-CYBMUJFWSA-N 1 2 411.422 2.022 40 5 HEBBLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000104728968 560853349 /nfs/dbraw/zinc/85/33/49/560853349.db2.gz NFUVVBMXYBZATR-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-] ZINC000016740348 569262070 /nfs/dbraw/zinc/26/20/70/569262070.db2.gz CPTQHVGIWJEFHM-UHFFFAOYSA-N 1 2 418.475 2.092 40 5 HEBBLO COC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015975123 569025153 /nfs/dbraw/zinc/02/51/53/569025153.db2.gz RLECGFLZYIEZDY-WJFTUGDTSA-N 1 2 419.393 2.283 40 5 HEBBLO COC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015975123 569025154 /nfs/dbraw/zinc/02/51/54/569025154.db2.gz RLECGFLZYIEZDY-WJFTUGDTSA-N 1 2 419.393 2.283 40 5 HEBBLO COc1ccc(NC(=O)C[NH+]2CCC(NC(=O)c3ccco3)CC2)c([N+](=O)[O-])c1 ZINC000004909025 559199412 /nfs/dbraw/zinc/19/94/12/559199412.db2.gz YKOWKDRYDUSSIE-UHFFFAOYSA-N 1 2 402.407 2.029 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103530059 560842956 /nfs/dbraw/zinc/84/29/56/560842956.db2.gz QRAXTPMBZOPHQS-NCXUSEDFSA-N 1 2 405.410 2.430 40 5 HEBBLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000103530059 560842958 /nfs/dbraw/zinc/84/29/58/560842958.db2.gz QRAXTPMBZOPHQS-NCXUSEDFSA-N 1 2 405.410 2.430 40 5 HEBBLO COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103559429 560843042 /nfs/dbraw/zinc/84/30/42/560843042.db2.gz RLECGFLZYIEZDY-OKYOBFRVSA-N 1 2 419.393 2.283 40 5 HEBBLO COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103559429 560843043 /nfs/dbraw/zinc/84/30/43/560843043.db2.gz RLECGFLZYIEZDY-OKYOBFRVSA-N 1 2 419.393 2.283 40 5 HEBBLO