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(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1)N1CCOCC1 ZINC000004147837 527074025 /nfs/dbraw/zinc/07/40/25/527074025.db2.gz ORFQAIABYKAMIN-INDMIFKZSA-N 1 2 468.474 0.400 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H](O)[C@@H]1O)NC1CCCCC1 ZINC000008643678 526629408 /nfs/dbraw/zinc/62/94/08/526629408.db2.gz VYMRPJFYDCCNGX-GKJHBJHPSA-N 1 2 461.563 0.241 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H](O)[C@@H]1O)Nc1ccccc1 ZINC000012603826 195048881 /nfs/dbraw/zinc/04/88/81/195048881.db2.gz FGKZSXUSHCDQNM-GKJHBJHPSA-N 1 2 455.515 0.431 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 ZINC000012603829 195048803 /nfs/dbraw/zinc/04/88/03/195048803.db2.gz OKPVSLIGUNHREN-GKJHBJHPSA-N 1 2 473.505 0.570 40 0 biogenic,in-vitro JCABLO NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccccc1 ZINC000012605041 195050017 /nfs/dbraw/zinc/05/00/17/195050017.db2.gz QSXOSXBTPWTBKA-WOJBJXKFSA-N 1 2 455.540 0.343 40 0 biogenic,in-vitro JCABLO O=C(C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015675289 555933662 /nfs/dbraw/zinc/93/36/62/555933662.db2.gz JOIBLCXEZPUALU-GKJHBJHPSA-N 1 2 458.490 0.179 40 0 biogenic,in-vitro JCABLO COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)[C@H](O)[C@@H]2O)cc1 ZINC000015675292 291440924 /nfs/dbraw/zinc/44/09/24/291440924.db2.gz PSSASBMZLDDJEZ-JFSTXAPLSA-N 1 2 470.526 0.048 40 0 biogenic,in-vitro JCABLO Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)[C@H](O)[C@@H]2O)cc1 ZINC000015675298 291443558 /nfs/dbraw/zinc/44/35/58/291443558.db2.gz APBIJHFJXXYZOZ-JFSTXAPLSA-N 1 2 454.527 0.348 40 0 biogenic,in-vitro JCABLO O=C(NCC[NH+]1CCOCC1)[C@@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@@H]1O3 ZINC000015894189 556061404 /nfs/dbraw/zinc/06/14/04/556061404.db2.gz WGFFASBCXBZDDT-UEOMBKFZSA-N 1 2 450.539 0.941 40 0 biogenic JCABLO O=C(NCC[NH+]1CCOCC1)[C@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@@H]1O3 ZINC000015894190 556061435 /nfs/dbraw/zinc/06/14/35/556061435.db2.gz WGFFASBCXBZDDT-MTQWNXOMSA-N 1 2 450.539 0.941 40 0 biogenic JCABLO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@]12c1ccccc1NC2=O ZINC000016779510 522895217 /nfs/dbraw/zinc/89/52/17/522895217.db2.gz DJDOJLRSPDNYFM-XMMPIXPASA-N 1 2 466.494 0.463 40 0 JCABLO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@]12c1ccccc1NC2=O ZINC000016779512 522895619 /nfs/dbraw/zinc/89/56/19/522895619.db2.gz DJDOJLRSPDNYFM-DEOSSOPVSA-N 1 2 466.494 0.463 40 0 JCABLO CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000019311258 556339910 /nfs/dbraw/zinc/33/99/10/556339910.db2.gz PIWNJXBJZXMDGQ-UHFFFAOYSA-N 1 2 458.606 0.623 40 0 JCABLO CCOC(=O)Cn1nnnc1CN(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019370553 556346653 /nfs/dbraw/zinc/34/66/53/556346653.db2.gz WKPVCMQMUYEWEN-UHFFFAOYSA-N 1 2 469.546 0.721 40 0 JCABLO CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000019818703 556386665 /nfs/dbraw/zinc/38/66/65/556386665.db2.gz QSHUUICZFFFTGU-NRFANRHFSA-N 1 2 480.569 0.958 40 0 JCABLO CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000019818704 556386594 /nfs/dbraw/zinc/38/65/94/556386594.db2.gz QSHUUICZFFFTGU-OAQYLSRUSA-N 1 2 480.569 0.958 40 0 JCABLO COCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019940532 555558886 /nfs/dbraw/zinc/55/88/86/555558886.db2.gz GBSVYODBGKRNOE-UHFFFAOYSA-N 1 2 462.572 0.954 40 0 JCABLO COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc(OC)c1OC ZINC000019974069 555576275 /nfs/dbraw/zinc/57/62/75/555576275.db2.gz JBBKDMKHHAJIMB-GFCCVEGCSA-N 1 2 458.475 0.986 40 0 JCABLO COc1cc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc(OC)c1OC ZINC000019974070 555576354 /nfs/dbraw/zinc/57/63/54/555576354.db2.gz JBBKDMKHHAJIMB-LBPRGKRZSA-N 1 2 458.475 0.986 40 0 JCABLO CCOC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)CC1 ZINC000020167449 555677694 /nfs/dbraw/zinc/67/76/94/555677694.db2.gz CEJINJKXNLMNHL-IBGZPJMESA-N 1 2 479.555 0.615 40 0 JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000020464826 527229898 /nfs/dbraw/zinc/22/98/98/527229898.db2.gz UQKSEJYRQFIMNQ-CLAROIROSA-N 1 2 465.547 0.415 40 0 biogenic,in-vitro JCABLO Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020464867 525577793 /nfs/dbraw/zinc/57/77/93/525577793.db2.gz VJRSBJHVGCVCMC-WZYRSQIMSA-N 1 2 461.584 0.585 40 0 biogenic,in-vitro JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cccs1 ZINC000020464891 527230387 /nfs/dbraw/zinc/23/03/87/527230387.db2.gz JHIBYHJLUBYRDU-LCLWPZTBSA-N 1 2 453.586 0.338 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1 ZINC000020465079 526630144 /nfs/dbraw/zinc/63/01/44/526630144.db2.gz ZPTTWCUMPRFDDG-YDZRNGNQSA-N 1 2 462.938 0.563 40 0 biogenic,in-vitro JCABLO COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020465365 523710504 /nfs/dbraw/zinc/71/05/04/523710504.db2.gz RFAJJTMYOROYIP-WZYRSQIMSA-N 1 2 459.518 0.876 40 0 biogenic,in-vitro JCABLO CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020465368 522151817 /nfs/dbraw/zinc/15/18/17/522151817.db2.gz ZLYKPXZPZPUXMJ-NAVOZUGXSA-N 1 2 472.561 0.933 40 0 biogenic,in-vitro JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccs1 ZINC000020465372 527229532 /nfs/dbraw/zinc/22/95/32/527229532.db2.gz TVDZKQYAJIXAMP-LCLWPZTBSA-N 1 2 471.576 0.477 40 0 biogenic,in-vitro JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000020465376 527228977 /nfs/dbraw/zinc/22/89/77/527228977.db2.gz KIXAYUBERZVXCX-CLAROIROSA-N 1 2 465.547 0.415 40 0 biogenic,in-vitro JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000020465379 527227811 /nfs/dbraw/zinc/22/78/11/527227811.db2.gz WDCYKOWPKIYJLW-CLAROIROSA-N 1 2 483.537 0.555 40 0 biogenic,in-vitro JCABLO Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020465382 525577843 /nfs/dbraw/zinc/57/78/43/525577843.db2.gz UUZHIFCRLOGDIH-WZYRSQIMSA-N 1 2 479.574 0.724 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000020465435 526629773 /nfs/dbraw/zinc/62/97/73/526629773.db2.gz KGBWGUGFRMFYIG-FUMNGEBKSA-N 1 2 488.507 0.358 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNC(=O)c3cccc(F)c3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465515 524561768 /nfs/dbraw/zinc/56/17/68/524561768.db2.gz ZIVLUUFIRLMNCK-WZYRSQIMSA-N 1 2 459.518 0.876 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNC(=O)c3ccc(N(C)C)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465527 524561502 /nfs/dbraw/zinc/56/15/02/524561502.db2.gz HRGOXYIJYXXYHW-WSOYEBOPSA-N 1 2 484.597 0.802 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNS(=O)(=O)c3cccs3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465533 524562022 /nfs/dbraw/zinc/56/20/22/524562022.db2.gz WLICAPZSKVTMOX-YXYSEUPNSA-N 1 2 483.612 0.346 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNS(=O)(=O)c3ccccc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465536 524562000 /nfs/dbraw/zinc/56/20/00/524562000.db2.gz VBVRBADQKMSULO-WZYRSQIMSA-N 1 2 477.583 0.285 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNS(=O)(=O)c3ccc(F)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465542 524561627 /nfs/dbraw/zinc/56/16/27/524561627.db2.gz YESNMFRUHIIBLB-WZYRSQIMSA-N 1 2 495.573 0.424 40 0 biogenic,in-vitro JCABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CNS(=O)(=O)c3ccc(C)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465548 524561752 /nfs/dbraw/zinc/56/17/52/524561752.db2.gz UAYIVARKRQLBPA-NAVOZUGXSA-N 1 2 491.610 0.593 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1 ZINC000020465607 526630152 /nfs/dbraw/zinc/63/01/52/526630152.db2.gz MNMLRFGXUNJBDD-YXYSEUPNSA-N 1 2 464.925 0.915 40 0 biogenic,in-vitro JCABLO CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020465613 522149425 /nfs/dbraw/zinc/14/94/25/522149425.db2.gz XEVUAXQMKVKEAC-DWQJTFDBSA-N 1 2 455.559 0.189 40 0 biogenic,in-vitro JCABLO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 ZINC000020465628 527230322 /nfs/dbraw/zinc/23/03/22/527230322.db2.gz XMNJFIMFQHCPJS-YXYSEUPNSA-N 1 2 482.990 0.325 40 0 biogenic,in-vitro JCABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F ZINC000020465642 526629986 /nfs/dbraw/zinc/62/99/86/526629986.db2.gz RXFXUGUDXYOHOT-YXYSEUPNSA-N 1 2 463.485 0.793 40 0 biogenic,in-vitro JCABLO COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000020465648 526191624 /nfs/dbraw/zinc/19/16/24/526191624.db2.gz ZFCQWCWXVSINKE-XMGTWHOFSA-N 1 2 457.531 0.523 40 0 biogenic,in-vitro JCABLO COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc(C(=O)OC)c1 ZINC000020635780 195191680 /nfs/dbraw/zinc/19/16/80/195191680.db2.gz SDXPEKVWPZNFMD-CQSZACIVSA-N 1 2 484.469 0.533 40 0 JCABLO COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCOCC4)nc(N)c32)cc(C(=O)OC)c1 ZINC000020635783 195191703 /nfs/dbraw/zinc/19/17/03/195191703.db2.gz SDXPEKVWPZNFMD-AWEZNQCLSA-N 1 2 484.469 0.533 40 0 JCABLO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 ZINC000022607567 555940469 /nfs/dbraw/zinc/94/04/69/555940469.db2.gz IAVIOSIECRAVBW-XWQURZDVSA-N 1 2 453.451 0.882 40 0 JCABLO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 ZINC000022607567 555940467 /nfs/dbraw/zinc/94/04/67/555940467.db2.gz IAVIOSIECRAVBW-XWQURZDVSA-N 1 2 453.451 0.882 40 0 JCABLO COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000022609674 524602324 /nfs/dbraw/zinc/60/23/24/524602324.db2.gz COKHIURFKXROOS-IBGZPJMESA-N 1 2 466.542 0.568 40 0 JCABLO COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000022609678 524601128 /nfs/dbraw/zinc/60/11/28/524601128.db2.gz COKHIURFKXROOS-LJQANCHMSA-N 1 2 466.542 0.568 40 0 JCABLO COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000022609815 524854045 /nfs/dbraw/zinc/85/40/45/524854045.db2.gz VIMOAGTVBJPDAY-FQEVSTJZSA-N 1 2 496.568 0.577 40 0 JCABLO COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000022609819 524853397 /nfs/dbraw/zinc/85/33/97/524853397.db2.gz VIMOAGTVBJPDAY-HXUWFJFHSA-N 1 2 496.568 0.577 40 0 JCABLO COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccccc1 ZINC000025425930 556215022 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