smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000103918222 543118372 /nfs/dbraw/zinc/11/83/72/543118372.db2.gz NIGFTGICETYGKT-MNDPQUGUSA-N 1 2 356.470 2.385 40 10 FECBLO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3cccc(OC)c3OC)S2)CC1 ZINC000033333600 539973953 /nfs/dbraw/zinc/97/39/53/539973953.db2.gz KFDRUVNHASCURF-NTCAYCPXSA-N 1 2 361.467 2.312 40 10 FECBLO CN(C)c1ccc(C[N@@H+]2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)cc1 ZINC000096244845 542996895 /nfs/dbraw/zinc/99/68/95/542996895.db2.gz UPRZORSELLRNIK-PXNSSMCTSA-N 1 2 371.506 2.258 40 10 FECBLO CN(C)c1ccc(C[N@H+]2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)cc1 ZINC000096244845 542996897 /nfs/dbraw/zinc/99/68/97/542996897.db2.gz UPRZORSELLRNIK-PXNSSMCTSA-N 1 2 371.506 2.258 40 10 FECBLO COc1ccc(N2CCC[C@]3(CN(Cc4c[nH+]cn4C)CCO3)C2)cc1 ZINC000096226311 536674002 /nfs/dbraw/zinc/67/40/02/536674002.db2.gz XYGDUEKPIQAUSL-FQEVSTJZSA-N 1 2 356.470 2.300 40 10 FECBLO COc1ccc(N2CCC[C@@]3(CN(Cc4[nH+]ccn4C)CCO3)C2)cc1 ZINC000096226308 536674661 /nfs/dbraw/zinc/67/46/61/536674661.db2.gz INEVCOHZFFTEDT-HXUWFJFHSA-N 1 2 356.470 2.300 40 10 FECBLO COc1ccc(N2CCC[C@]3(CN(Cc4[nH+]ccn4C)CCO3)C2)cc1 ZINC000096226309 536673602 /nfs/dbraw/zinc/67/36/02/536673602.db2.gz INEVCOHZFFTEDT-FQEVSTJZSA-N 1 2 356.470 2.300 40 10 FECBLO O=C1/C(=C/c2ccccc2O)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000017110085 211178541 /nfs/dbraw/zinc/17/85/41/211178541.db2.gz RMDJZCZWDGOGJF-QINSGFPZSA-N 1 2 364.492 2.316 40 10 FECBLO Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000000853107 219330608 /nfs/dbraw/zinc/33/06/08/219330608.db2.gz QLJHZCSLUGPSDP-BOPFTXTBSA-N 1 2 366.421 2.252 40 10 FECBLO CN(C)c1ccc(C[N@@H+]2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]32)cc1 ZINC000248142307 549410482 /nfs/dbraw/zinc/41/04/82/549410482.db2.gz UPRZORSELLRNIK-FXAWDEMLSA-N 1 2 371.506 2.258 40 10 FECBLO CN(C)c1ccc(C[N@H+]2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]32)cc1 ZINC000248142307 549410485 /nfs/dbraw/zinc/41/04/85/549410485.db2.gz UPRZORSELLRNIK-FXAWDEMLSA-N 1 2 371.506 2.258 40 10 FECBLO OCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccc2)[nH+]1 ZINC000329031305 210130996 /nfs/dbraw/zinc/13/09/96/210130996.db2.gz QIKGQUQDLGKFST-UHFFFAOYSA-N 1 2 356.813 2.494 40 10 FECBLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(O)c(O)c1)C2 ZINC000019402318 220255961 /nfs/dbraw/zinc/25/59/61/220255961.db2.gz IANGUMHSKQPDBX-UHFFFAOYSA-N 1 2 350.378 2.214 40 10 FECBLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(O)c(O)c1)C2 ZINC000019402318 220255964 /nfs/dbraw/zinc/25/59/64/220255964.db2.gz IANGUMHSKQPDBX-UHFFFAOYSA-N 1 2 350.378 2.214 40 10 FECBLO CCOCCC[NH+]=C(C)C1=C([O-])N(c2ccccc2)[NH2+]C1=CC(=O)OC ZINC000017074115 539639250 /nfs/dbraw/zinc/63/92/50/539639250.db2.gz OMECSOCVMXZURK-JXAWBTAJSA-N 1 2 359.426 2.243 40 10 FECBLO COc1ccc(N2CCC[C@@]3(C2)C[N@H+](Cc2cnn(C)c2)CCO3)cc1 ZINC000096226307 536674552 /nfs/dbraw/zinc/67/45/52/536674552.db2.gz UMPGSHLQEKNTDR-FQEVSTJZSA-N 1 2 356.470 2.300 40 10 FECBLO COc1ccc(N2CCC[C@@]3(C2)C[N@@H+](Cc2cnn(C)c2)CCO3)cc1 ZINC000096226307 536674556 /nfs/dbraw/zinc/67/45/56/536674556.db2.gz UMPGSHLQEKNTDR-FQEVSTJZSA-N 1 2 356.470 2.300 40 10 FECBLO CS(=O)(=O)c1snnc1[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000019573256 220276751 /nfs/dbraw/zinc/27/67/51/220276751.db2.gz QIRCXVARUCWWIY-LBPRGKRZSA-N 1 2 353.469 2.027 40 10 FECBLO CS(=O)(=O)c1snnc1[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000019573256 220276753 /nfs/dbraw/zinc/27/67/53/220276753.db2.gz QIRCXVARUCWWIY-LBPRGKRZSA-N 1 2 353.469 2.027 40 10 FECBLO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103916141 543118392 /nfs/dbraw/zinc/11/83/92/543118392.db2.gz HCUHOXADWNJWEG-WJDWOHSUSA-N 1 2 354.370 2.147 40 10 FECBLO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103916141 543118394 /nfs/dbraw/zinc/11/83/94/543118394.db2.gz HCUHOXADWNJWEG-WJDWOHSUSA-N 1 2 354.370 2.147 40 10 FECBLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019293013 539655453 /nfs/dbraw/zinc/65/54/53/539655453.db2.gz GDPBXYBRONFMIH-UHFFFAOYSA-N 1 2 360.845 2.287 40 10 FECBLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019293013 539655456 /nfs/dbraw/zinc/65/54/56/539655456.db2.gz GDPBXYBRONFMIH-UHFFFAOYSA-N 1 2 360.845 2.287 40 10 FECBLO CS(=O)(=O)c1snnc1C1CC[NH+](Cc2ccccc2O)CC1 ZINC000012121295 539544620 /nfs/dbraw/zinc/54/46/20/539544620.db2.gz OEYNSIPAHDSOAV-UHFFFAOYSA-N 1 2 353.469 2.027 40 10 FECBLO COc1ccc(N2CCC[C@]3(C2)C[N@H+](Cc2cnn(C)c2)CCO3)cc1 ZINC000096226306 536674290 /nfs/dbraw/zinc/67/42/90/536674290.db2.gz UMPGSHLQEKNTDR-HXUWFJFHSA-N 1 2 356.470 2.300 40 10 FECBLO COc1ccc(N2CCC[C@]3(C2)C[N@@H+](Cc2cnn(C)c2)CCO3)cc1 ZINC000096226306 536674295 /nfs/dbraw/zinc/67/42/95/536674295.db2.gz UMPGSHLQEKNTDR-HXUWFJFHSA-N 1 2 356.470 2.300 40 10 FECBLO OCCN1CC[NH+]([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000022460687 539695219 /nfs/dbraw/zinc/69/52/19/539695219.db2.gz PBSWDNIKKDFPMH-HXUWFJFHSA-N 1 2 364.449 2.035 40 10 FECBLO OCC[NH+]1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000022460687 539695222 /nfs/dbraw/zinc/69/52/22/539695222.db2.gz PBSWDNIKKDFPMH-HXUWFJFHSA-N 1 2 364.449 2.035 40 10 FECBLO CS(=O)(=O)c1snnc1[C@@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000019573253 539662281 /nfs/dbraw/zinc/66/22/81/539662281.db2.gz QIRCXVARUCWWIY-GFCCVEGCSA-N 1 2 353.469 2.027 40 10 FECBLO CS(=O)(=O)c1snnc1[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000019573253 539662284 /nfs/dbraw/zinc/66/22/84/539662284.db2.gz QIRCXVARUCWWIY-GFCCVEGCSA-N 1 2 353.469 2.027 40 10 FECBLO O=C1/C(=C\c2ccccc2O)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000031761405 539918694 /nfs/dbraw/zinc/91/86/94/539918694.db2.gz RMDJZCZWDGOGJF-NTCAYCPXSA-N 1 2 364.492 2.316 40 10 FECBLO CC12CN3CC(c4ccccc4)(C[N@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019326496 220249088 /nfs/dbraw/zinc/24/90/88/220249088.db2.gz OZXHCCZILOOEOM-UHFFFAOYSA-N 1 2 350.418 2.255 40 10 FECBLO CC12CN3CC(c4ccccc4)(C[N@@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019326496 220249090 /nfs/dbraw/zinc/24/90/90/220249090.db2.gz OZXHCCZILOOEOM-UHFFFAOYSA-N 1 2 350.418 2.255 40 10 FECBLO COc1ccc(N2CCC[C@@]3(CN(Cc4c[nH+]cn4C)CCO3)C2)cc1 ZINC000096226310 536674103 /nfs/dbraw/zinc/67/41/03/536674103.db2.gz XYGDUEKPIQAUSL-HXUWFJFHSA-N 1 2 356.470 2.300 40 10 FECBLO CN(C)c1ccc(C[N@@H+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]32)cc1 ZINC000248142309 549410732 /nfs/dbraw/zinc/41/07/32/549410732.db2.gz UPRZORSELLRNIK-YLJYHZDGSA-N 1 2 371.506 2.258 40 10 FECBLO CN(C)c1ccc(C[N@H+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]32)cc1 ZINC000248142309 549410737 /nfs/dbraw/zinc/41/07/37/549410737.db2.gz UPRZORSELLRNIK-YLJYHZDGSA-N 1 2 371.506 2.258 40 10 FECBLO CC[NH+](CC)CCNC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005460263 539411237 /nfs/dbraw/zinc/41/12/37/539411237.db2.gz OLFIMLXZAYOHQX-UHFFFAOYSA-N 1 2 366.417 2.239 40 10 FECBLO OCCN1CC[NH+]([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000022460692 220386409 /nfs/dbraw/zinc/38/64/09/220386409.db2.gz PBSWDNIKKDFPMH-FQEVSTJZSA-N 1 2 364.449 2.035 40 10 FECBLO OCC[NH+]1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000022460692 220386410 /nfs/dbraw/zinc/38/64/10/220386410.db2.gz PBSWDNIKKDFPMH-FQEVSTJZSA-N 1 2 364.449 2.035 40 10 FECBLO CN(C)c1ccc(C[N@@H+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)cc1 ZINC000096244846 222098073 /nfs/dbraw/zinc/09/80/73/222098073.db2.gz UPRZORSELLRNIK-XLIONFOSSA-N 1 2 371.506 2.258 40 10 FECBLO CN(C)c1ccc(C[N@H+]2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)cc1 ZINC000096244846 222098076 /nfs/dbraw/zinc/09/80/76/222098076.db2.gz UPRZORSELLRNIK-XLIONFOSSA-N 1 2 371.506 2.258 40 10 FECBLO