smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CC[C@@H]1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321961 1186437291 /nfs/dbraw/zinc/43/72/91/1186437291.db2.gz VXQUUNVTIKHWPZ-QZTJIDSGSA-N 2 1 375.517 0.682 20 10 GCCDMP CC[N@H+]1CC[C@@H]1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321961 1186437292 /nfs/dbraw/zinc/43/72/92/1186437292.db2.gz VXQUUNVTIKHWPZ-QZTJIDSGSA-N 2 1 375.517 0.682 20 10 GCCDMP CC[N@H+](CCO)CCNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000274687138 1184184078 /nfs/dbraw/zinc/18/40/78/1184184078.db2.gz TYFGMYWBUABKRZ-UHFFFAOYSA-N 2 1 393.532 0.431 20 10 GCCDMP CC[N@@H+](CCO)CCNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000274687138 1184184079 /nfs/dbraw/zinc/18/40/79/1184184079.db2.gz TYFGMYWBUABKRZ-UHFFFAOYSA-N 2 1 393.532 0.431 20 10 GCCDMP CC[N@@H+]1CC[C@H]1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321962 1186437380 /nfs/dbraw/zinc/43/73/80/1186437380.db2.gz VXQUUNVTIKHWPZ-ROUUACIJSA-N 2 1 375.517 0.682 20 10 GCCDMP CC[N@H+]1CC[C@H]1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321962 1186437383 /nfs/dbraw/zinc/43/73/83/1186437383.db2.gz VXQUUNVTIKHWPZ-ROUUACIJSA-N 2 1 375.517 0.682 20 10 GCCDMP COc1ccc(N2CCN(CCNC(=O)C3CN([C@H]4CCOC4)C3)CC2)cc1 ZINC000896329974 1196144776 /nfs/dbraw/zinc/14/47/76/1196144776.db2.gz DRQTZXZYHOEAMS-IBGZPJMESA-N 2 1 388.512 0.654 20 10 GCCDMP CN1CCN(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)CC[N@@H+](C)CC1 ZINC000896444112 1196149172 /nfs/dbraw/zinc/14/91/72/1196149172.db2.gz FXJPYAUQZSSDLF-UHFFFAOYSA-N 2 1 388.560 0.827 20 10 GCCDMP NC(=O)Cn1cc(C[NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)nn1 ZINC001178204640 1205783881 /nfs/dbraw/zinc/78/38/81/1205783881.db2.gz LQHTUIJDCOXNQB-UHFFFAOYSA-N 2 1 383.500 0.585 20 10 GCCDMP COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3C[N@@H+](C)CCN3C)CC2)cc1 ZINC001185264713 1205920254 /nfs/dbraw/zinc/92/02/54/1205920254.db2.gz YRNYOCQODKSQTF-FQEVSTJZSA-N 2 1 389.544 0.569 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@@H]3CC[N@H+]4CCCC[C@@H]34)cc2)CC1 ZINC000897496990 1197405565 /nfs/dbraw/zinc/40/55/65/1197405565.db2.gz UMFBSYAQKWDRMO-UXHICEINSA-N 2 1 399.539 0.798 20 10 GCCDMP COc1ccc(N2CCN(CCNC(=O)C3CN([C@@H]4CCOC4)C3)CC2)cc1 ZINC000896329975 1196144692 /nfs/dbraw/zinc/14/46/92/1196144692.db2.gz DRQTZXZYHOEAMS-LJQANCHMSA-N 2 1 388.512 0.654 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@H]3CC[N@H+](C4CC4)C3)cc2)CC1 ZINC000897484696 1197394556 /nfs/dbraw/zinc/39/45/56/1197394556.db2.gz UNGRZRFRHYDQKF-GOSISDBHSA-N 2 1 399.539 0.655 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@H]3CC[N@H+]4CCCC[C@@H]34)cc2)CC1 ZINC000897496989 1197405548 /nfs/dbraw/zinc/40/55/48/1197405548.db2.gz UMFBSYAQKWDRMO-PMACEKPBSA-N 2 1 399.539 0.798 20 10 GCCDMP COc1ccc(N2CCN(C[C@@H](O)C[N@@H+](C)CCN3CC[NH2+]CC3)CC2)cc1 ZINC000923286930 1200926879 /nfs/dbraw/zinc/92/68/79/1200926879.db2.gz RAKHBYDPJUFPDF-FQEVSTJZSA-N 2 1 391.560 0.015 20 10 GCCDMP Cc1cc(=O)oc2cc(O)c(CN(C)CC(=O)N(CCCC[NH3+])C(N)=[NH2+])cc12 ZINC001184361160 1205908175 /nfs/dbraw/zinc/90/81/75/1205908175.db2.gz DRPQXBKYIHNDJX-UHFFFAOYSA-N 2 1 389.456 0.700 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@H]3CC[N@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000897481989 1197389840 /nfs/dbraw/zinc/38/98/40/1197389840.db2.gz YSOZTDHYDFCIHZ-AZUAARDMSA-N 2 1 399.539 0.798 20 10 GCCDMP C[NH+]1CCN(CC[N@@H+](CC(=O)[O-])Cc2ccc(N3CC[NH+](C)CC3)cc2)CC1 ZINC001598617394 993913675 /nfs/dbraw/zinc/91/36/75/993913675.db2.gz SIZYBQGFTHNEQQ-UHFFFAOYSA-N 2 1 389.544 0.572 20 10 GCCDMP Cc1[nH+]ccn1CCCNC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000897450925 1197333357 /nfs/dbraw/zinc/33/33/57/1197333357.db2.gz MBJAMCBUXBVVEB-UHFFFAOYSA-N 2 1 398.511 0.766 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@H]3CC[N@H+]4CCCC[C@H]34)cc2)CC1 ZINC000897496991 1197405602 /nfs/dbraw/zinc/40/56/02/1197405602.db2.gz UMFBSYAQKWDRMO-VQTJNVASSA-N 2 1 399.539 0.798 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@@H]3CC[N@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000897481991 1197389997 /nfs/dbraw/zinc/38/99/97/1197389997.db2.gz YSOZTDHYDFCIHZ-QUCCMNQESA-N 2 1 399.539 0.798 20 10 GCCDMP CC[N@@H+]1CC[C@H]1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321963 1186437285 /nfs/dbraw/zinc/43/72/85/1186437285.db2.gz VXQUUNVTIKHWPZ-ZWKOTPCHSA-N 2 1 375.517 0.682 20 10 GCCDMP CC[N@H+]1CC[C@H]1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321963 1186437286 /nfs/dbraw/zinc/43/72/86/1186437286.db2.gz VXQUUNVTIKHWPZ-ZWKOTPCHSA-N 2 1 375.517 0.682 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@@H]3CC[N@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000897481994 1197389719 /nfs/dbraw/zinc/38/97/19/1197389719.db2.gz YSOZTDHYDFCIHZ-UYAOXDASSA-N 2 1 399.539 0.798 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@H]3CC[N@H+]4CCC[C@H]4C3)cc2)CC1 ZINC000897481990 1197389767 /nfs/dbraw/zinc/38/97/67/1197389767.db2.gz YSOZTDHYDFCIHZ-ICSRJNTNSA-N 2 1 399.539 0.798 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@@H]3CC[N@H+](C4CC4)C3)cc2)CC1 ZINC000897484697 1197394766 /nfs/dbraw/zinc/39/47/66/1197394766.db2.gz UNGRZRFRHYDQKF-SFHVURJKSA-N 2 1 399.539 0.655 20 10 GCCDMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@@H]3CC[N@H+]4CCCC[C@H]34)cc2)CC1 ZINC000897497073 1197405428 /nfs/dbraw/zinc/40/54/28/1197405428.db2.gz UMFBSYAQKWDRMO-WOJBJXKFSA-N 2 1 399.539 0.798 20 10 GCCDMP COc1ccc(N2CC[NH+](CCCNC(=O)CN3CC[NH+](C)CC3)CC2)cc1 ZINC001178952191 1205797901 /nfs/dbraw/zinc/79/79/01/1205797901.db2.gz DKZVIFHVUHBZJS-UHFFFAOYSA-N 2 1 389.544 0.571 20 10 GCCDMP COc1ccc(N2CCN(C[C@H](O)C[N@@H+](C)CCN3CC[NH2+]CC3)CC2)cc1 ZINC000923286931 1200927091 /nfs/dbraw/zinc/92/70/91/1200927091.db2.gz RAKHBYDPJUFPDF-HXUWFJFHSA-N 2 1 391.560 0.015 20 10 GCCDMP COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3C[N@@H+](C)CCN3C)CC2)cc1 ZINC001185264717 1205920322 /nfs/dbraw/zinc/92/03/22/1205920322.db2.gz YRNYOCQODKSQTF-HXUWFJFHSA-N 2 1 389.544 0.569 20 10 GCCDMP CC[N@@H+]1CC[C@@H]1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321960 1186437123 /nfs/dbraw/zinc/43/71/23/1186437123.db2.gz VXQUUNVTIKHWPZ-MSOLQXFVSA-N 2 1 375.517 0.682 20 10 GCCDMP CC[N@H+]1CC[C@@H]1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000934321960 1186437132 /nfs/dbraw/zinc/43/71/32/1186437132.db2.gz VXQUUNVTIKHWPZ-MSOLQXFVSA-N 2 1 375.517 0.682 20 10 GCCDMP CC(=O)N1CCN(CC[NH2+]Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)CC1 ZINC001177272464 1205766117 /nfs/dbraw/zinc/76/61/17/1205766117.db2.gz CKNMYAWIFYNTHG-UHFFFAOYSA-N 2 1 377.508 0.831 20 10 GCCDMP