smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S[C@]2(CN3CCCCC3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000016310859 568876715 /nfs/dbraw/zinc/87/67/15/568876715.db2.gz LEJWKCQVRFPBQJ-HSZRJFAPSA-N 0 1 426.538 4.804 40 5 IJBBMN CC1(C)Cc2oc3ccc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3c2C(=O)C1 ZINC000008766429 569474809 /nfs/dbraw/zinc/47/48/09/569474809.db2.gz FPBZDWKLEZDOQK-UHFFFAOYSA-N 0 1 448.884 4.950 40 5 IJBBMN CCCC1=NC(=S)N[C@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1C(=O)OCC ZINC000408604373 557421062 /nfs/dbraw/zinc/42/10/62/557421062.db2.gz IKMZBZFRJMGVAI-GOSISDBHSA-N 0 1 449.916 4.644 40 5 IJBBMN Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000008652843 562960162 /nfs/dbraw/zinc/96/01/62/562960162.db2.gz LJKRWQUQDCHKMO-JAIQZWGSSA-N 0 1 433.855 4.635 40 5 IJBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000218413388 569457438 /nfs/dbraw/zinc/45/74/38/569457438.db2.gz JWHMVRBPEKPHEY-UHFFFAOYSA-N 0 1 445.884 4.610 40 5 IJBBMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1 ZINC000409408777 556639261 /nfs/dbraw/zinc/63/92/61/556639261.db2.gz LOLRARSKQOTZKY-UHFFFAOYSA-N 0 1 445.884 4.610 40 5 IJBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cc1[N+](=O)[O-] ZINC000009199621 569294231 /nfs/dbraw/zinc/29/42/31/569294231.db2.gz SUCNRFNCYBOVNG-UHFFFAOYSA-N 0 1 425.514 4.717 40 5 IJBBMN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1 ZINC000013948071 556976210 /nfs/dbraw/zinc/97/62/10/556976210.db2.gz KLRLNBSHFXCAKN-UHFFFAOYSA-N 0 1 425.491 4.981 40 5 IJBBMN CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000022528279 519023566 /nfs/dbraw/zinc/02/35/66/519023566.db2.gz OSHJDTSADHMXEY-UHFFFAOYSA-N 0 1 438.505 4.924 40 5 IJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 ZINC000020457106 527377435 /nfs/dbraw/zinc/37/74/35/527377435.db2.gz HDQHAZYADAUSFJ-UHFFFAOYSA-N 0 1 429.841 4.857 40 5 IJBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1[N+](=O)[O-] ZINC000408582368 557420447 /nfs/dbraw/zinc/42/04/47/557420447.db2.gz NELZFGOKQGRFCN-UHFFFAOYSA-N 0 1 438.296 4.726 40 5 IJBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)c1 ZINC000019927540 569332030 /nfs/dbraw/zinc/33/20/30/569332030.db2.gz CFFPYQAOKAOHNV-UHFFFAOYSA-N 0 1 438.296 4.726 40 5 IJBBMN O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020765384 569374980 /nfs/dbraw/zinc/37/49/80/569374980.db2.gz ZSFPKWRBUKNVHI-UHFFFAOYSA-N 0 1 441.694 4.618 40 5 IJBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1 ZINC000225335496 569290343 /nfs/dbraw/zinc/29/03/43/569290343.db2.gz QWZSZGIFROXXPH-UHFFFAOYSA-N 0 1 438.490 4.581 40 5 IJBBMN COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc43)C2=O)cc([N+](=O)[O-])c1O ZINC000014131951 557308992 /nfs/dbraw/zinc/30/89/92/557308992.db2.gz QWTONWUXEDOQPH-YBFXNURJSA-N 0 1 436.445 4.699 40 5 IJBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1 ZINC000009199581 569294241 /nfs/dbraw/zinc/29/42/41/569294241.db2.gz VKTCGHVDGXXFRA-UHFFFAOYSA-N 0 1 425.514 4.717 40 5 IJBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000020195582 569355673 /nfs/dbraw/zinc/35/56/73/569355673.db2.gz CQDGHGDJTVVXEN-UHFFFAOYSA-N 0 1 438.296 4.726 40 5 IJBBMN Cc1nnc(SCc2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)[nH]1 ZINC000020293636 569359243 /nfs/dbraw/zinc/35/92/43/569359243.db2.gz NRSABUPSRDIODN-UHFFFAOYSA-N 0 1 435.465 4.826 40 5 IJBBMN Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)n1 ZINC000020293636 569359245 /nfs/dbraw/zinc/35/92/45/569359245.db2.gz NRSABUPSRDIODN-UHFFFAOYSA-N 0 1 435.465 4.826 40 5 IJBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000216050687 569423742 /nfs/dbraw/zinc/42/37/42/569423742.db2.gz HEJXOCLHWIHYJQ-UHFFFAOYSA-N 0 1 438.296 4.726 40 5 IJBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O ZINC000106685591 557531393 /nfs/dbraw/zinc/53/13/93/557531393.db2.gz AAOZHKFZFYCDOZ-PXNMLYILSA-N 0 1 434.857 4.589 40 5 IJBBMN Cc1ccc(S[C@@]2(CN3CCCCC3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000016310855 568876610 /nfs/dbraw/zinc/87/66/10/568876610.db2.gz LEJWKCQVRFPBQJ-QHCPKHFHSA-N 0 1 426.538 4.804 40 5 IJBBMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)cc1 ZINC000408544700 557415788 /nfs/dbraw/zinc/41/57/88/557415788.db2.gz ISTKACHOQITSPL-UHFFFAOYSA-N 0 1 445.884 4.610 40 5 IJBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408543427 557416169 /nfs/dbraw/zinc/41/61/69/557416169.db2.gz DHUQAGLEWBDVRE-UHFFFAOYSA-N 0 1 445.884 4.610 40 5 IJBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000009199638 569294243 /nfs/dbraw/zinc/29/42/43/569294243.db2.gz RGMDNWVJAZLFBJ-UHFFFAOYSA-N 0 1 425.514 4.717 40 5 IJBBMN CCCC1=NC(=S)N[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1C(=O)OCC ZINC000408604375 193973800 /nfs/dbraw/zinc/97/38/00/193973800.db2.gz IKMZBZFRJMGVAI-SFHVURJKSA-N 0 1 449.916 4.644 40 5 IJBBMN Cc1cc(Cl)c(O)c(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(N)[nH]c(=S)nc3n2)c1 ZINC000104311997 557454486 /nfs/dbraw/zinc/45/44/86/557454486.db2.gz NWUPQDLJCSUAKH-UHFFFAOYSA-N 0 1 439.884 4.805 40 5 IJBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000106682623 557531414 /nfs/dbraw/zinc/53/14/14/557531414.db2.gz KVSANUIQUBANAZ-SXGWCWSVSA-N 0 1 434.857 4.589 40 5 IJBBMN Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000008652842 569469674 /nfs/dbraw/zinc/46/96/74/569469674.db2.gz LJKRWQUQDCHKMO-RGVLZGJSSA-N 0 1 433.855 4.635 40 5 IJBBMN CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000044901091 557540130 /nfs/dbraw/zinc/54/01/30/557540130.db2.gz VKNYNRFFKHDVRI-UHFFFAOYSA-N 0 1 438.505 4.924 40 5 IJBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000408674548 556614535 /nfs/dbraw/zinc/61/45/35/556614535.db2.gz AFYIXYDPJYPUAC-UHFFFAOYSA-N 0 1 439.280 4.670 40 5 IJBBMN