smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCCO)C(=O)c1ccn[nH]1 160289958 538040556 /nfs/dbraw/zinc/04/05/56/538040556.db2.gz DCHQERLATGMBPK-UHFFFAOYSA-N 0 1 197.238 0.254 20 70 ACIDMN C[C@H](NC(=O)c1ncn[nH]1)C1CCC1 160207548 538040686 /nfs/dbraw/zinc/04/06/86/538040686.db2.gz QWJUIQXLLUINMO-LURJTMIESA-N 0 1 194.238 0.723 20 70 ACIDMN C[C@H](NC(=O)c1nc[nH]n1)C1CCC1 160207548 538040691 /nfs/dbraw/zinc/04/06/91/538040691.db2.gz QWJUIQXLLUINMO-LURJTMIESA-N 0 1 194.238 0.723 20 70 ACIDMN CCN1CCN(C(=O)N(C)C)C[C@H]1C 159752806 538041436 /nfs/dbraw/zinc/04/14/36/538041436.db2.gz SUFXOQBUIRZCKC-SECBINFHSA-N 0 1 199.298 0.694 20 70 ACIDMN CCN1CCN(C(=O)N(C)C)C[C@@H]1C 159752670 538041624 /nfs/dbraw/zinc/04/16/24/538041624.db2.gz SUFXOQBUIRZCKC-VIFPVBQESA-N 0 1 199.298 0.694 20 70 ACIDMN CN(CCO)Cc1cncc(F)c1 160129694 538042006 /nfs/dbraw/zinc/04/20/06/538042006.db2.gz PQSAOCHDEMTRBA-UHFFFAOYSA-N 0 1 184.214 0.645 20 70 ACIDMN C[C@@H](NC(=O)c1ncn[nH]1)C1CCC1 160207658 538042430 /nfs/dbraw/zinc/04/24/30/538042430.db2.gz QWJUIQXLLUINMO-ZCFIWIBFSA-N 0 1 194.238 0.723 20 70 ACIDMN C[C@@H](NC(=O)c1nc[nH]n1)C1CCC1 160207658 538042434 /nfs/dbraw/zinc/04/24/34/538042434.db2.gz QWJUIQXLLUINMO-ZCFIWIBFSA-N 0 1 194.238 0.723 20 70 ACIDMN CCN(CCCO)C(=O)c1cnc[nH]1 160319627 538046534 /nfs/dbraw/zinc/04/65/34/538046534.db2.gz RPGFUXORGHDTDN-UHFFFAOYSA-N 0 1 197.238 0.254 20 70 ACIDMN CO[C@@H](C)C(=O)NCc1cnc[nH]1 160810366 538049345 /nfs/dbraw/zinc/04/93/45/538049345.db2.gz ODZVIZFPVBJFLL-LURJTMIESA-N 0 1 183.211 0.061 20 70 ACIDMN CO[C@H](C)C(=O)NCc1cnc[nH]1 160810485 538051231 /nfs/dbraw/zinc/05/12/31/538051231.db2.gz ODZVIZFPVBJFLL-ZCFIWIBFSA-N 0 1 183.211 0.061 20 70 ACIDMN COCCN(C)Cc1ccc(CO)o1 161156901 538061179 /nfs/dbraw/zinc/06/11/79/538061179.db2.gz NKGGJEIYVMQANF-UHFFFAOYSA-N 0 1 199.250 0.850 20 70 ACIDMN CN(Cc1ccoc1)C[C@H](O)CO 216744908 572002040 /nfs/dbraw/zinc/00/20/40/572002040.db2.gz FCSMEJMQPNZEGO-VIFPVBQESA-N 0 1 185.223 0.065 20 70 ACIDMN CC[C@@H](CCO)NCc1ncnn1C 217801501 487028128 /nfs/dbraw/zinc/02/81/28/487028128.db2.gz ALCWJKWAEZYFKD-QMMMGPOBSA-N 0 1 198.270 0.066 20 70 ACIDMN CC[C@H](CCO)NCc1ncnn1C 217801579 487028370 /nfs/dbraw/zinc/02/83/70/487028370.db2.gz ALCWJKWAEZYFKD-MRVPVSSYSA-N 0 1 198.270 0.066 20 70 ACIDMN CC(C)C[C@@H](O)CNCc1ncc[nH]1 218250205 583491478 /nfs/dbraw/zinc/49/14/78/583491478.db2.gz IIVXSPIATOBDPV-SECBINFHSA-N 0 1 197.282 0.906 20 70 ACIDMN CC(C)C[C@H](O)CNCc1ncc[nH]1 218250281 583491563 /nfs/dbraw/zinc/49/15/63/583491563.db2.gz IIVXSPIATOBDPV-VIFPVBQESA-N 0 1 197.282 0.906 20 70 ACIDMN CCOCCSc1cn[nH]n1 216689878 490067605 /nfs/dbraw/zinc/06/76/05/490067605.db2.gz UHTUCCNTZAPSRW-UHFFFAOYSA-N 0 1 173.241 0.933 20 70 ACIDMN C[C@H](NC(=O)c1cnn[nH]1)C1CCC1 160206724 344160234 /nfs/dbraw/zinc/16/02/34/344160234.db2.gz IUWNNOSHAIGXDD-LURJTMIESA-N 0 1 194.238 0.723 20 70 ACIDMN COC(=O)[C@@H]1C[C@H](O)CN1CC1CC1 159482071 344145657 /nfs/dbraw/zinc/14/56/57/344145657.db2.gz PGXGNBKURCLDGB-IUCAKERBSA-N 0 1 199.250 0.005 20 70 ACIDMN COC(=O)[C@H]1C[C@H](O)CN1CC1CC1 159482202 344145767 /nfs/dbraw/zinc/14/57/67/344145767.db2.gz PGXGNBKURCLDGB-DTWKUNHWSA-N 0 1 199.250 0.005 20 70 ACIDMN COC(=O)[C@H]1C[C@@H](O)CN1CC1CC1 159482446 344145915 /nfs/dbraw/zinc/14/59/15/344145915.db2.gz PGXGNBKURCLDGB-RKDXNWHRSA-N 0 1 199.250 0.005 20 70 ACIDMN COC(=O)[C@@H]1C[C@@H](O)CN1CC1CC1 159482317 344145929 /nfs/dbraw/zinc/14/59/29/344145929.db2.gz PGXGNBKURCLDGB-BDAKNGLRSA-N 0 1 199.250 0.005 20 70 ACIDMN CC1(NC(=O)c2cnn[nH]2)CCC1 160014594 344156758 /nfs/dbraw/zinc/15/67/58/344156758.db2.gz IJCOZZSPPCAVNI-UHFFFAOYSA-N 0 1 180.211 0.477 20 70 ACIDMN CC1(NC(=O)c2ncn[nH]2)CCC1 160022843 344157320 /nfs/dbraw/zinc/15/73/20/344157320.db2.gz JJQBNMCBONCFQG-UHFFFAOYSA-N 0 1 180.211 0.477 20 70 ACIDMN CC1(NC(=O)c2nc[nH]n2)CCC1 160022843 344157323 /nfs/dbraw/zinc/15/73/23/344157323.db2.gz JJQBNMCBONCFQG-UHFFFAOYSA-N 0 1 180.211 0.477 20 70 ACIDMN C[C@@H](NC(=O)c1cnn[nH]1)C1CCC1 160206832 344159957 /nfs/dbraw/zinc/15/99/57/344159957.db2.gz IUWNNOSHAIGXDD-ZCFIWIBFSA-N 0 1 194.238 0.723 20 70 ACIDMN C[C@]1(NC(=O)C(F)(F)F)CCOC1 160212181 344160211 /nfs/dbraw/zinc/16/02/11/344160211.db2.gz DZKLPSYKDRLIET-LURJTMIESA-N 0 1 197.156 0.844 20 70 ACIDMN c1n[nH]nc1SCC1OCCO1 217072197 344400258 /nfs/dbraw/zinc/40/02/58/344400258.db2.gz LFBCHHFSHGBOSG-UHFFFAOYSA-N 0 1 187.224 0.270 20 70 ACIDMN CC[C@H](O)CCNCc1ncnn1C 218776172 409514017 /nfs/dbraw/zinc/51/40/17/409514017.db2.gz FABSWQJXTFHDRZ-QMMMGPOBSA-N 0 1 198.270 0.066 20 70 ACIDMN CC[C@@H](O)CCNCc1ncnn1C 218776095 409514588 /nfs/dbraw/zinc/51/45/88/409514588.db2.gz FABSWQJXTFHDRZ-MRVPVSSYSA-N 0 1 198.270 0.066 20 70 ACIDMN