smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005273774 554488084 /nfs/dbraw/zinc/48/80/84/554488084.db2.gz CFYIUBWVKZQDOG-SFHVURJKSA-N -1 0 499.480 0.358 50 5 JCBARM O=C([O-])CCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005273775 194404321 /nfs/dbraw/zinc/40/43/21/194404321.db2.gz CFYIUBWVKZQDOG-GOSISDBHSA-N -1 0 499.480 0.358 50 5 JCBARM COC(=O)C(=C([O-])C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005316810 554488218 /nfs/dbraw/zinc/48/82/18/554488218.db2.gz HBNWMTVLKNEHSB-AWEZNQCLSA-N -1 0 453.367 0.807 50 5 JCBARM COC(=O)C(=C([O-])C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005316813 554488173 /nfs/dbraw/zinc/48/81/73/554488173.db2.gz HBNWMTVLKNEHSB-CQSZACIVSA-N -1 0 453.367 0.807 50 5 JCBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1 ZINC000008455631 554599927 /nfs/dbraw/zinc/59/99/27/554599927.db2.gz MMKOZVUKXAPEPM-QMTHXVAHSA-N -1 0 497.540 0.633 50 5 JCBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@@H]3SC2)s1 ZINC000008455632 554599863 /nfs/dbraw/zinc/59/98/63/554599863.db2.gz MMKOZVUKXAPEPM-YGRLFVJLSA-N -1 0 497.540 0.633 50 5 JCBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1 ZINC000008455633 526382261 /nfs/dbraw/zinc/38/22/61/526382261.db2.gz MMKOZVUKXAPEPM-IINYFYTJSA-N -1 0 497.540 0.633 50 5 JCBARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@@H]3SC2)s1 ZINC000008455634 554599925 /nfs/dbraw/zinc/59/99/25/554599925.db2.gz MMKOZVUKXAPEPM-HZMBPMFUSA-N -1 0 497.540 0.633 50 5 JCBARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1 ZINC000008826153 554715410 /nfs/dbraw/zinc/71/54/10/554715410.db2.gz YGGVXNPFMMJTDB-CYBMUJFWSA-N -1 0 497.507 0.856 50 5 JCBARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CCS(=O)(=O)C1 ZINC000008826154 554715415 /nfs/dbraw/zinc/71/54/15/554715415.db2.gz YGGVXNPFMMJTDB-ZDUSSCGKSA-N -1 0 497.507 0.856 50 5 JCBARM Cn1c(=O)c(=O)[n-]c2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3c21 ZINC000009561390 555359427 /nfs/dbraw/zinc/35/94/27/555359427.db2.gz CIOVPROZMPKGSC-UHFFFAOYSA-N -1 0 468.491 0.844 50 5 JCBARM CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)c4[n-]c(=O)c(=O)n(C)c4c3c2)CC1 ZINC000009606259 555432406 /nfs/dbraw/zinc/43/24/06/555432406.db2.gz CFZOVPZFCBDLKM-UHFFFAOYSA-N -1 0 463.468 0.297 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1 ZINC000010127200 555633376 /nfs/dbraw/zinc/63/33/76/555633376.db2.gz MSWGBJHILDTDID-MLGOLLRUSA-N -1 0 466.384 0.418 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1 ZINC000010127201 555633404 /nfs/dbraw/zinc/63/34/04/555633404.db2.gz MSWGBJHILDTDID-WBMJQRKESA-N -1 0 466.384 0.418 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1 ZINC000010127202 555633366 /nfs/dbraw/zinc/63/33/66/555633366.db2.gz MSWGBJHILDTDID-BLLLJJGKSA-N -1 0 466.384 0.418 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1 ZINC000010127203 555633461 /nfs/dbraw/zinc/63/34/61/555633461.db2.gz MSWGBJHILDTDID-LRDDRELGSA-N -1 0 466.384 0.418 50 5 JCBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000012563443 556058254 /nfs/dbraw/zinc/05/82/54/556058254.db2.gz SMMMNTDCNCYPPT-OKILXGFUSA-N -1 0 454.355 0.951 50 5 JCBARM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013523009 555486408 /nfs/dbraw/zinc/48/64/08/555486408.db2.gz IFAOJWCXOQHSQT-LXIYXOSZSA-N -1 0 479.490 0.548 50 5 JCBARM Cn1c2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(N3CCOCC3)cc2n(C)c(=O)c1=O ZINC000015936511 556074104 /nfs/dbraw/zinc/07/41/04/556074104.db2.gz RDNAXDDXGRTCSE-UHFFFAOYSA-N -1 0 475.483 0.783 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1 ZINC000020602384 555843371 /nfs/dbraw/zinc/84/33/71/555843371.db2.gz IFTMPLRCPXJLFF-GUYCJALGSA-N -1 0 467.460 0.100 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1 ZINC000020602385 555843411 /nfs/dbraw/zinc/84/34/11/555843411.db2.gz IFTMPLRCPXJLFF-SUMWQHHRSA-N -1 0 467.460 0.100 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1 ZINC000020602386 555843392 /nfs/dbraw/zinc/84/33/92/555843392.db2.gz IFTMPLRCPXJLFF-DYVFJYSZSA-N -1 0 467.460 0.100 50 5 JCBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1 ZINC000020602387 555843374 /nfs/dbraw/zinc/84/33/74/555843374.db2.gz IFTMPLRCPXJLFF-CXAGYDPISA-N -1 0 467.460 0.100 50 5 JCBARM COc1c([O-])cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c43 ZINC000036378703 563127382 /nfs/dbraw/zinc/12/73/82/563127382.db2.gz UDWUZPSSUIWBKB-LAPUEANGSA-N -1 0 462.363 0.031 50 5 biogenic JCBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000072370075 569703651 /nfs/dbraw/zinc/70/36/51/569703651.db2.gz BBRUKVSIOUBQRJ-OKILXGFUSA-N -1 0 454.355 0.951 50 5 JCBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000072370076 569703653 /nfs/dbraw/zinc/70/36/53/569703653.db2.gz BBRUKVSIOUBQRJ-KBPBESRZSA-N -1 0 454.355 0.951 50 5 JCBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000072370077 569703594 /nfs/dbraw/zinc/70/35/94/569703594.db2.gz BBRUKVSIOUBQRJ-ZIAGYGMSSA-N -1 0 454.355 0.951 50 5 JCBARM CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000248155457 570075679 /nfs/dbraw/zinc/07/56/79/570075679.db2.gz IFAOJWCXOQHSQT-JCGVRSQUSA-N -1 0 479.490 0.548 50 5 JCBARM