smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300306 554529500 /nfs/dbraw/zinc/52/95/00/554529500.db2.gz AOFXZWFQMKVMLE-UHFFFAOYSA-N 2 1 473.687 2.495 40 0 JEABMP Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410157 554535246 /nfs/dbraw/zinc/53/52/46/554535246.db2.gz XURKPLGAQPSBAV-UHFFFAOYSA-N 2 1 473.687 2.495 40 0 JEABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+](C)C ZINC000257202090 570108517 /nfs/dbraw/zinc/10/85/17/570108517.db2.gz AKJZYMBLXHWKNJ-ZEQRLZLVSA-N 2 1 454.615 2.003 40 0 JEABMP COc1cc(CN2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+](C)C ZINC000257202090 570108518 /nfs/dbraw/zinc/10/85/18/570108518.db2.gz AKJZYMBLXHWKNJ-ZEQRLZLVSA-N 2 1 454.615 2.003 40 0 JEABMP C[NH+]1CCC(Cc2ccccc2)(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)CC1 ZINC000257206880 570110010 /nfs/dbraw/zinc/11/00/10/570110010.db2.gz BFHOCRBKDNIVRA-UIOOFZCWSA-N 2 1 462.638 2.335 40 0 JEABMP C[N@H+](CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257270866 570129826 /nfs/dbraw/zinc/12/98/26/570129826.db2.gz MVZDLAREOMYMHR-URXFXBBRSA-N 2 1 456.631 2.321 40 0 JEABMP C[N@@H+](CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257270866 570129827 /nfs/dbraw/zinc/12/98/27/570129827.db2.gz MVZDLAREOMYMHR-URXFXBBRSA-N 2 1 456.631 2.321 40 0 JEABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCC[NH+](C)C ZINC000257261646 570126885 /nfs/dbraw/zinc/12/68/85/570126885.db2.gz LIGHIDVGXDPDNJ-DQEYMECFSA-N 2 1 468.642 2.393 40 0 JEABMP COc1cc(CN2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)ccc1OCCC[NH+](C)C ZINC000257261646 570126886 /nfs/dbraw/zinc/12/68/86/570126886.db2.gz LIGHIDVGXDPDNJ-DQEYMECFSA-N 2 1 468.642 2.393 40 0 JEABMP Cc1cncc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270539 570129736 /nfs/dbraw/zinc/12/97/36/570129736.db2.gz MURCIAPZHDAGQV-VWLOTQADSA-N 2 1 456.562 2.343 40 0 JEABMP CN1CCN(C(=O)C[C@H]2CN(C(=O)C[N@@H+](C)C3CCCC3)CC[C@@H]2Oc2ccc(F)cc2)CC1 ZINC000257282062 570133314 /nfs/dbraw/zinc/13/33/14/570133314.db2.gz OSEOOTVMIPBBRF-RDPSFJRHSA-N 2 1 474.621 2.460 40 0 JEABMP C[N@H+](CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257282062 570133315 /nfs/dbraw/zinc/13/33/15/570133315.db2.gz OSEOOTVMIPBBRF-RDPSFJRHSA-N 2 1 474.621 2.460 40 0 JEABMP C[NH+](C)C1CCN(C(=O)c2cn(-c3nc(C[NH2+]Cc4cccnc4)c4ccccn43)cn2)CC1 ZINC000096267087 130003774 /nfs/dbraw/zinc/00/37/74/130003774.db2.gz UPQWJXNGYBGGCN-UHFFFAOYSA-N 2 1 458.570 2.371 40 0 JEABMP CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006196579 554518879 /nfs/dbraw/zinc/51/88/79/554518879.db2.gz RPDIDYVDTIELCO-UHFFFAOYSA-N 2 1 489.686 2.277 40 0 JEABMP Cc1cc(C)c2cc(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1 ZINC000006301321 554529767 /nfs/dbraw/zinc/52/97/67/554529767.db2.gz PXBJLNPWXVCNSK-UHFFFAOYSA-N 2 1 459.660 2.105 40 0 JEABMP COc1cc(C[N@H+]2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCC[NH+](C)C ZINC000257261207 570126748 /nfs/dbraw/zinc/12/67/48/570126748.db2.gz LGEIRDXVYFQDGU-OVSMBABESA-N 2 1 463.619 2.035 40 0 JEABMP CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193463 520645834 /nfs/dbraw/zinc/64/58/34/520645834.db2.gz NNWHIDJWIUOOGL-UHFFFAOYSA-N 2 1 489.686 2.277 40 0 JEABMP Cc1ccc(C[NH+]2CCC[C@]3(C(=O)N4CCOCC4)C[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)s1 ZINC000096056192 569732474 /nfs/dbraw/zinc/73/24/74/569732474.db2.gz WHUCYHFQNSKSFO-URXFXBBRSA-N 2 1 457.644 2.363 40 0 JEABMP Cc1ccc(C[NH+]2CCC[C@]3(C(=O)N4CCOCC4)C[N@@H+](Cc4cnn(C)c4)C[C@@H]3C2)s1 ZINC000096056192 569732475 /nfs/dbraw/zinc/73/24/75/569732475.db2.gz WHUCYHFQNSKSFO-URXFXBBRSA-N 2 1 457.644 2.363 40 0 JEABMP Cc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N4CCOCC4)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)s1 ZINC000096056192 569732476 /nfs/dbraw/zinc/73/24/76/569732476.db2.gz WHUCYHFQNSKSFO-URXFXBBRSA-N 2 1 457.644 2.363 40 0 JEABMP Cc1ccc(C[N@H+]2CCC[C@]3(C(=O)N4CCOCC4)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)s1 ZINC000096056192 569732477 /nfs/dbraw/zinc/73/24/77/569732477.db2.gz WHUCYHFQNSKSFO-URXFXBBRSA-N 2 1 457.644 2.363 40 0 JEABMP COc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298492 570137965 /nfs/dbraw/zinc/13/79/65/570137965.db2.gz RLXZJZNBYNFGNU-AREMUKBSSA-N 2 1 487.572 2.354 40 0 JEABMP Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000006300340 554529525 /nfs/dbraw/zinc/52/95/25/554529525.db2.gz JHGZAWSDEPEZEX-UHFFFAOYSA-N 2 1 459.660 2.105 40 0 JEABMP Cc1cc2cc(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1C ZINC000006320694 554530549 /nfs/dbraw/zinc/53/05/49/554530549.db2.gz OIPDHUPUBUUKHW-UHFFFAOYSA-N 2 1 459.660 2.105 40 0 JEABMP Cc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320653 554530590 /nfs/dbraw/zinc/53/05/90/554530590.db2.gz NHZFTQGVVBHAFW-UHFFFAOYSA-N 2 1 473.687 2.495 40 0 JEABMP Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c12 ZINC000006443341 554537510 /nfs/dbraw/zinc/53/75/10/554537510.db2.gz CZRCOMLRIRUASS-UHFFFAOYSA-N 2 1 459.660 2.187 40 0 JEABMP CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[N@@H+](C)Cc3ccccc3)on2)CC1 ZINC000008623773 519573470 /nfs/dbraw/zinc/57/34/70/519573470.db2.gz ODHHFQDIIAIEGH-GOTSBHOMSA-N 2 1 467.614 2.156 40 0 biogenic,in-vitro JEABMP CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[N@H+](C)Cc3ccccc3)on2)CC1 ZINC000008623773 519573479 /nfs/dbraw/zinc/57/34/79/519573479.db2.gz ODHHFQDIIAIEGH-GOTSBHOMSA-N 2 1 467.614 2.156 40 0 biogenic,in-vitro JEABMP COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000015672677 560095525 /nfs/dbraw/zinc/09/55/25/560095525.db2.gz CAQVABWFNAFWRZ-JAXLGGSGSA-N 2 1 465.602 2.139 40 0 biogenic,in-vitro JEABMP CCc1nc(C)c(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257307896 570140746 /nfs/dbraw/zinc/14/07/46/570140746.db2.gz TUOFVQNJTYNMGO-VWLOTQADSA-N 2 1 473.593 2.234 40 0 JEABMP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015673782 555932926 /nfs/dbraw/zinc/93/29/26/555932926.db2.gz SVBNYFVEIXFYRY-ZEQRLZLVSA-N 2 1 481.641 2.010 40 0 biogenic,in-vitro JEABMP C[N@@H+]1CCCN([C@H]2CC[NH+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257270810 570129876 /nfs/dbraw/zinc/12/98/76/570129876.db2.gz MVTDGTYGERSVPP-UIOOFZCWSA-N 2 1 496.652 2.093 40 0 JEABMP C[N@H+]1CCCN([C@H]2CC[NH+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257270810 570129878 /nfs/dbraw/zinc/12/98/78/570129878.db2.gz MVTDGTYGERSVPP-UIOOFZCWSA-N 2 1 496.652 2.093 40 0 JEABMP C[NH+]1CCCN([C@H]2CC[N@H+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257270810 570129879 /nfs/dbraw/zinc/12/98/79/570129879.db2.gz MVTDGTYGERSVPP-UIOOFZCWSA-N 2 1 496.652 2.093 40 0 JEABMP C[NH+]1CCCN([C@H]2CC[N@@H+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257270810 570129881 /nfs/dbraw/zinc/12/98/81/570129881.db2.gz MVTDGTYGERSVPP-UIOOFZCWSA-N 2 1 496.652 2.093 40 0 JEABMP CC1CC[NH+](CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257288589 570135153 /nfs/dbraw/zinc/13/51/53/570135153.db2.gz PUWHQGMFKVMEEF-UPVQGACJSA-N 2 1 456.631 2.179 40 0 JEABMP COc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298493 570137952 /nfs/dbraw/zinc/13/79/52/570137952.db2.gz RLXZJZNBYNFGNU-SANMLTNESA-N 2 1 487.572 2.354 40 0 JEABMP CCc1nc(C)c(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH]1 ZINC000257307895 570140691 /nfs/dbraw/zinc/14/06/91/570140691.db2.gz TUOFVQNJTYNMGO-RUZDIDTESA-N 2 1 473.593 2.234 40 0 JEABMP CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193349 554517344 /nfs/dbraw/zinc/51/73/44/554517344.db2.gz WYNPASGPVFHLJC-UHFFFAOYSA-N 2 1 489.686 2.277 40 0 JEABMP Cc1ccc2cc(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1C ZINC000006410181 554535254 /nfs/dbraw/zinc/53/52/54/554535254.db2.gz KGLVFQQPILWWPT-UHFFFAOYSA-N 2 1 459.660 2.105 40 0 JEABMP Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)cc12 ZINC000006321781 554531173 /nfs/dbraw/zinc/53/11/73/554531173.db2.gz MWRIBOIIHOASRV-UHFFFAOYSA-N 2 1 459.660 2.105 40 0 JEABMP CCc1[nH+]ccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257264730 570127818 /nfs/dbraw/zinc/12/78/18/570127818.db2.gz LVUVRSNQVMSYPL-UGKGYDQZSA-N 2 1 471.577 2.045 40 0 JEABMP Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006408084 554534255 /nfs/dbraw/zinc/53/42/55/554534255.db2.gz DKAOWBSNCFFOBQ-UHFFFAOYSA-N 2 1 459.660 2.187 40 0 JEABMP Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301290 554529902 /nfs/dbraw/zinc/52/99/02/554529902.db2.gz UZXADZZLBVFJDE-UHFFFAOYSA-N 2 1 473.687 2.495 40 0 JEABMP Cc1cncc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270538 570129699 /nfs/dbraw/zinc/12/96/99/570129699.db2.gz MURCIAPZHDAGQV-RUZDIDTESA-N 2 1 456.562 2.343 40 0 JEABMP