smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3cnc(-c4ccccc4)s3)CC2)o1 ZINC000011872960 204358734 /nfs/dbraw/zinc/35/87/34/204358734.db2.gz NIQNQACJJLBKLQ-UHFFFAOYSA-N 2 1 395.572 5.056 50 0 GKAAMP C[C@H]([NH2+]C[C@H]1CCC[N@H+](C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000252517867 570984072 /nfs/dbraw/zinc/98/40/72/570984072.db2.gz SYQUINBMOZCMBX-XEKQOVJPSA-N 2 1 398.403 5.371 50 0 GKAAMP C[C@H]([NH2+]C[C@H]1CCC[N@@H+](C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000252517867 570984077 /nfs/dbraw/zinc/98/40/77/570984077.db2.gz SYQUINBMOZCMBX-XEKQOVJPSA-N 2 1 398.403 5.371 50 0 GKAAMP C[C@H]([NH2+]C[C@H]1CCC[N@H+](C)[C@@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000089904540 211185369 /nfs/dbraw/zinc/18/53/69/211185369.db2.gz SYQUINBMOZCMBX-QUJCMNEKSA-N 2 1 398.403 5.371 50 0 GKAAMP C[C@H]([NH2+]C[C@H]1CCC[N@@H+](C)[C@@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000089904540 211185372 /nfs/dbraw/zinc/18/53/72/211185372.db2.gz SYQUINBMOZCMBX-QUJCMNEKSA-N 2 1 398.403 5.371 50 0 GKAAMP Cc1oc(-c2ccccc2Cl)nc1C[N@H+](C)CC1CC[NH+](CC(C)C)CC1 ZINC000012385936 221187695 /nfs/dbraw/zinc/18/76/95/221187695.db2.gz JUKNGSYEIRZBAY-UHFFFAOYSA-N 2 1 389.971 5.103 50 0 GKAAMP CCn1c2ccccc2c2cc(C[NH+]3CCC([NH+]4CCCCCC4)CC3)ccc21 ZINC000002322108 570282505 /nfs/dbraw/zinc/28/25/05/570282505.db2.gz WMWPBEDQVMRHLO-UHFFFAOYSA-N 2 1 389.587 5.655 50 0 GKAAMP C[N+]1=C(/C=C/C=C2/c3ccccc3CC(C)(C)[N@H+]2C)c2ccccc2CC1(C)C ZINC000002908727 570538899 /nfs/dbraw/zinc/53/88/99/570538899.db2.gz PDVNNVWXXXLOEI-UHFFFAOYSA-N 2 1 385.575 5.317 50 0 GKAAMP C[C@H]([NH2+]C[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000089904538 211186076 /nfs/dbraw/zinc/18/60/76/211186076.db2.gz SYQUINBMOZCMBX-JMERFSKESA-N 2 1 398.403 5.371 50 0 GKAAMP C[C@H]([NH2+]C[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000089904538 211186080 /nfs/dbraw/zinc/18/60/80/211186080.db2.gz SYQUINBMOZCMBX-JMERFSKESA-N 2 1 398.403 5.371 50 0 GKAAMP Cc1cccc2cc(C[N@@H+](C)CCCc3[nH+]ccn3C)c(-c3cccs3)nc12 ZINC000072432124 211118544 /nfs/dbraw/zinc/11/85/44/211118544.db2.gz HBZDFAIHASTLLA-UHFFFAOYSA-N 2 1 390.556 5.070 50 0 GKAAMP Cc1cccc2cc(C[N@H+](C)CCCc3[nH+]ccn3C)c(-c3cccs3)nc12 ZINC000072432124 211118549 /nfs/dbraw/zinc/11/85/49/211118549.db2.gz HBZDFAIHASTLLA-UHFFFAOYSA-N 2 1 390.556 5.070 50 0 GKAAMP c1ccc(CC[NH+]2CCC([NH2+][C@H](Cc3ccccc3)c3ccccc3)CC2)cc1 ZINC000004022665 570354890 /nfs/dbraw/zinc/35/48/90/570354890.db2.gz DPCQZDOBXFSWBU-HHHXNRCGSA-N 2 1 384.567 5.267 50 0 GKAAMP Cc1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000055153644 205142861 /nfs/dbraw/zinc/14/28/61/205142861.db2.gz FRENYHDWKSZDIL-UHFFFAOYSA-N 2 1 383.605 5.108 50 0 GKAAMP CCCCC[NH+](CCCCC)CC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000004115932 570358115 /nfs/dbraw/zinc/35/81/15/570358115.db2.gz PNCULSZTMXKGHN-UHFFFAOYSA-N 2 1 385.596 5.070 50 0 GKAAMP C[NH+]1CCC([NH2+]CC[C@H](Cc2ccccc2Cl)c2ccc(Cl)cc2)CC1 ZINC000006669507 570527483 /nfs/dbraw/zinc/52/74/83/570527483.db2.gz DKNCARCJZJDXNC-GOSISDBHSA-N 2 1 391.386 5.394 50 0 GKAAMP C[C@H]([NH2+]C[C@@H]1CCC[N@H+](C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000252517866 570983929 /nfs/dbraw/zinc/98/39/29/570983929.db2.gz SYQUINBMOZCMBX-WTOJCKNJSA-N 2 1 398.403 5.371 50 0 GKAAMP C[C@H]([NH2+]C[C@@H]1CCC[N@@H+](C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 ZINC000252517866 570983933 /nfs/dbraw/zinc/98/39/33/570983933.db2.gz SYQUINBMOZCMBX-WTOJCKNJSA-N 2 1 398.403 5.371 50 0 GKAAMP CC[N@@H+](CCC1CC[NH+]([C@H](C)c2nnc(-c3cccc(C)c3)o2)CC1)CC(C)C ZINC000095983819 211291761 /nfs/dbraw/zinc/29/17/61/211291761.db2.gz OWNUUNKJEPRBBD-HXUWFJFHSA-N 2 1 398.595 5.186 50 0 GKAAMP CC[N@@H+](CCC1CC[NH+]([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1)CC(C)C ZINC000095983818 211291052 /nfs/dbraw/zinc/29/10/52/211291052.db2.gz OWNUUNKJEPRBBD-FQEVSTJZSA-N 2 1 398.595 5.186 50 0 GKAAMP c1ccc(CC[N@H+](Cc2ccccc2)C2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000004022917 570354964 /nfs/dbraw/zinc/35/49/64/570354964.db2.gz YMKUIZVLGJSNOS-UHFFFAOYSA-N 2 1 398.594 5.438 50 0 GKAAMP c1ccc(CC[N@@H+](Cc2ccccc2)C2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000004022917 570354967 /nfs/dbraw/zinc/35/49/67/570354967.db2.gz YMKUIZVLGJSNOS-UHFFFAOYSA-N 2 1 398.594 5.438 50 0 GKAAMP Clc1ccc(C[N@@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012581165 570684078 /nfs/dbraw/zinc/68/40/78/570684078.db2.gz HJPXAPQFGYCZRA-LJQANCHMSA-N 2 1 397.028 5.037 50 0 GKAAMP Cc1ccsc1C[N@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000011937796 221139780 /nfs/dbraw/zinc/13/97/80/221139780.db2.gz WQOJFDSINWSVDQ-UHFFFAOYSA-N 2 1 383.605 5.108 50 0 GKAAMP CC[N@H+](Cc1csc(C(C)=O)c1)CC1CC[NH+](CCc2ccccc2C)CC1 ZINC000011950550 221141305 /nfs/dbraw/zinc/14/13/05/221141305.db2.gz JSIVWQNUBHZKEF-UHFFFAOYSA-N 2 1 398.616 5.036 50 0 GKAAMP CCn1c2ccccc2c2cc(C[NH+]3CCC([NH+]4CCCCC4)CC3)ccc21 ZINC000002752416 570298439 /nfs/dbraw/zinc/29/84/39/570298439.db2.gz ZFQPKJHHMMGQKL-UHFFFAOYSA-N 2 1 375.560 5.265 50 0 GKAAMP c1ccc(CC[NH+]2CCC([NH2+][C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1 ZINC000004022664 570354912 /nfs/dbraw/zinc/35/49/12/570354912.db2.gz DPCQZDOBXFSWBU-MHZLTWQESA-N 2 1 384.567 5.267 50 0 GKAAMP C[NH+]1CCC([NH2+]CC[C@@H](Cc2ccccc2Cl)c2ccc(Cl)cc2)CC1 ZINC000006669506 570527681 /nfs/dbraw/zinc/52/76/81/570527681.db2.gz DKNCARCJZJDXNC-SFHVURJKSA-N 2 1 391.386 5.394 50 0 GKAAMP Clc1ccc(C[N@@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012581157 570684047 /nfs/dbraw/zinc/68/40/47/570684047.db2.gz HJPXAPQFGYCZRA-IBGZPJMESA-N 2 1 397.028 5.037 50 0 GKAAMP Clc1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000067689255 570786189 /nfs/dbraw/zinc/78/61/89/570786189.db2.gz BCKOXUNDMLWYFR-UHFFFAOYSA-N 2 1 397.994 5.392 50 0 GKAAMP Cc1cccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012306648 204392904 /nfs/dbraw/zinc/39/29/04/204392904.db2.gz SQFOYHHKYRLFQA-UHFFFAOYSA-N 2 1 377.576 5.047 50 0 GKAAMP