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(NCCCN1CC[NH+](CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000004934237 552489840 /nfs/dbraw/zinc/48/98/40/552489840.db2.gz QPAYFADGJLVFHC-UHFFFAOYSA-N 1 0 528.570 2.844 40 5 KFBBRO CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C)c1cccc([N+](=O)[O-])c1 ZINC000006546393 552599343 /nfs/dbraw/zinc/59/93/43/552599343.db2.gz XDTTXYROHYTFNH-UHFFFAOYSA-N 1 0 527.607 2.888 40 5 KFBBRO CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000021595977 553715255 /nfs/dbraw/zinc/71/52/55/553715255.db2.gz KCWLLXUEQAIXII-UHFFFAOYSA-N 1 0 501.565 2.659 40 5 KFBBRO CN(CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)CC[NH+](C)C ZINC000026275413 561778096 /nfs/dbraw/zinc/77/80/96/561778096.db2.gz ZIBIVIRBYMBEHZ-NDEPHWFRSA-N 1 0 682.873 2.938 40 5 in-vitro KFBBRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788456 553639242 /nfs/dbraw/zinc/63/92/42/553639242.db2.gz SNRRZRWIWHSYLU-DQEYMECFSA-N 1 0 575.626 2.819 40 5 KFBBRO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103519492 555424884 /nfs/dbraw/zinc/42/48/84/555424884.db2.gz JDDQEJKQYDPUEV-OYSWMMLKSA-N 1 0 502.458 2.607 40 5 KFBBRO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103519494 555424881 /nfs/dbraw/zinc/42/48/81/555424881.db2.gz JDDQEJKQYDPUEV-FYBXHKAZSA-N 1 0 502.458 2.607 40 5 KFBBRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N+](C)(C[C@@H]3CO3)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)c(SCCO)cc(O)c12 ZINC000103547396 555441568 /nfs/dbraw/zinc/44/15/68/555441568.db2.gz ZYTAXTPQNBATFV-ADBPFZCOSA-O 1 0 552.669 2.727 40 5 KFBBRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N+](C)(C[C@H]3CO3)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(O)c(SCCO)cc(O)c12 ZINC000103547403 555441561 /nfs/dbraw/zinc/44/15/61/555441561.db2.gz ZYTAXTPQNBATFV-JULNDMSKSA-O 1 0 552.669 2.727 40 5 KFBBRO O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000104156708 571375693 /nfs/dbraw/zinc/37/56/93/571375693.db2.gz MSILVXJYXSPKRS-ZCOUOSKHSA-N 1 0 551.515 2.973 40 5 KFBBRO O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000104156715 571375662 /nfs/dbraw/zinc/37/56/62/571375662.db2.gz MSILVXJYXSPKRS-VONISOPNSA-N 1 0 551.515 2.973 40 5 KFBBRO COc1ccc(Cl)cc1N(CC(=O)NCCCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000113631994 571441857 /nfs/dbraw/zinc/44/18/57/571441857.db2.gz CGSHINIQRKBRRG-UHFFFAOYSA-N 1 0 554.069 2.514 40 5 KFBBRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000150339468 571457463 /nfs/dbraw/zinc/45/74/63/571457463.db2.gz TYHYOKXXWSTGKG-AWCRTANDSA-N 1 0 642.669 2.783 40 5 KFBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000408572560 572257891 /nfs/dbraw/zinc/25/78/91/572257891.db2.gz KAPLPJTXGVEDCY-UHFFFAOYSA-N 1 0 526.619 2.860 40 5 KFBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000409005548 1059632760 /nfs/dbraw/zinc/63/27/60/1059632760.db2.gz FDDCLBUGLUKVGM-FCYPAOMHSA-N 1 0 561.664 2.767 40 5 KFBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000409005550 1059632641 /nfs/dbraw/zinc/63/26/41/1059632641.db2.gz FDDCLBUGLUKVGM-KDSDTBODSA-N 1 0 561.664 2.767 40 5 KFBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000409008553 1059637897 /nfs/dbraw/zinc/63/78/97/1059637897.db2.gz XTTOQLVAAQRGBW-HPFVHPJRSA-N 1 0 591.690 2.857 40 5 KFBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000409008554 1059638739 /nfs/dbraw/zinc/63/87/39/1059638739.db2.gz XTTOQLVAAQRGBW-WHNPURCTSA-N 1 0 591.690 2.857 40 5 KFBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409083472 1059671249 /nfs/dbraw/zinc/67/12/49/1059671249.db2.gz ASVQKOFOWOCCKT-HDFSHUSISA-N 1 0 634.759 2.781 40 5 KFBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409083473 1059671290 /nfs/dbraw/zinc/67/12/90/1059671290.db2.gz ASVQKOFOWOCCKT-LAUBZIAYSA-N 1 0 634.759 2.781 40 5 KFBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409101461 1059675122 /nfs/dbraw/zinc/67/51/22/1059675122.db2.gz YJNFAKQCBRYXFC-QYTZQGLJSA-N 1 0 604.733 2.772 40 5 KFBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409101464 1059675085 /nfs/dbraw/zinc/67/50/85/1059675085.db2.gz YJNFAKQCBRYXFC-RBRLEXCSSA-N 1 0 604.733 2.772 40 5 KFBBRO