smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nccc1CNC(CO)CO 160641826 582700931 /nfs/dbraw/zinc/70/09/31/582700931.db2.gz LKJBXPIAYLMYPF-UHFFFAOYSA-N 0 1 199.254 -0.654 20 70 ABIDMN CCN(CC)CC(=O)Nn1cnnc1 217539456 583489236 /nfs/dbraw/zinc/48/92/36/583489236.db2.gz RWFKGAQWEMXBTP-UHFFFAOYSA-N 0 1 197.242 -0.310 20 70 ABIDMN CCOC(=O)CNC(=O)CN(C)C 216768625 344399373 /nfs/dbraw/zinc/39/93/73/344399373.db2.gz NMBQMFLISHEVFT-UHFFFAOYSA-N 0 1 188.227 -0.773 20 70 ABIDMN Cc1n[nH]cc1CNC(=O)CN(C)C 218197844 344410697 /nfs/dbraw/zinc/41/06/97/344410697.db2.gz YHGJCZAQZZICLR-UHFFFAOYSA-N 0 1 196.254 -0.104 20 70 ABIDMN C[C@@]1(NC(=O)c2cnn[nH]2)CCOC1 160215450 344159981 /nfs/dbraw/zinc/15/99/81/344159981.db2.gz HIUOAANVLUWOPF-MRVPVSSYSA-N 0 1 196.210 -0.287 20 70 ABIDMN C[C@]1(NC(=O)c2cnn[nH]2)CCOC1 160215301 344160198 /nfs/dbraw/zinc/16/01/98/344160198.db2.gz HIUOAANVLUWOPF-QMMMGPOBSA-N 0 1 196.210 -0.287 20 70 ABIDMN CN(C)C(=O)CSc1c[nH]nn1 217071755 344400358 /nfs/dbraw/zinc/40/03/58/344400358.db2.gz BYNUYNHGMORQNL-UHFFFAOYSA-N 0 1 186.240 -0.015 20 70 ABIDMN CN(C)CC(=O)NCc1cc[nH]n1 218028707 344409428 /nfs/dbraw/zinc/40/94/28/344409428.db2.gz YRQPCUIDZDKYQN-UHFFFAOYSA-N 0 1 182.227 -0.413 20 70 ABIDMN CCn1nccc1CNC[C@H](O)CO 160242125 538038084 /nfs/dbraw/zinc/03/80/84/538038084.db2.gz UYBMENXLFOOKFG-VIFPVBQESA-N 0 1 199.254 -0.654 20 70 ABIDMN Cc1cccnc1CNC(CO)CO 159877210 538038735 /nfs/dbraw/zinc/03/87/35/538038735.db2.gz YLOGPFNPZPSXLP-UHFFFAOYSA-N 0 1 196.250 -0.167 20 70 ABIDMN C[C@]1(NC(=O)c2ncn[nH]2)CCOC1 160215911 538039008 /nfs/dbraw/zinc/03/90/08/538039008.db2.gz XNVHXMOYKMSHCD-QMMMGPOBSA-N 0 1 196.210 -0.287 20 70 ABIDMN C[C@]1(NC(=O)c2nc[nH]n2)CCOC1 160215911 538039014 /nfs/dbraw/zinc/03/90/14/538039014.db2.gz XNVHXMOYKMSHCD-QMMMGPOBSA-N 0 1 196.210 -0.287 20 70 ABIDMN C[C@@]1(NC(=O)c2ncn[nH]2)CCOC1 160216045 538039075 /nfs/dbraw/zinc/03/90/75/538039075.db2.gz XNVHXMOYKMSHCD-MRVPVSSYSA-N 0 1 196.210 -0.287 20 70 ABIDMN C[C@@]1(NC(=O)c2nc[nH]n2)CCOC1 160216045 538039081 /nfs/dbraw/zinc/03/90/81/538039081.db2.gz XNVHXMOYKMSHCD-MRVPVSSYSA-N 0 1 196.210 -0.287 20 70 ABIDMN CC[C@@H](CCO)NC(=O)c1ncn[nH]1 160137024 538039622 /nfs/dbraw/zinc/03/96/22/538039622.db2.gz JSNJUMBUGLNJIL-LURJTMIESA-N 0 1 198.226 -0.305 20 70 ABIDMN CC[C@@H](CCO)NC(=O)c1nc[nH]n1 160137024 538039627 /nfs/dbraw/zinc/03/96/27/538039627.db2.gz JSNJUMBUGLNJIL-LURJTMIESA-N 0 1 198.226 -0.305 20 70 ABIDMN CC[C@@H](CCO)NC(=O)c1cnn[nH]1 160133964 538040869 /nfs/dbraw/zinc/04/08/69/538040869.db2.gz DQUAVXDVDSZZBZ-LURJTMIESA-N 0 1 198.226 -0.305 20 70 ABIDMN CCn1nccc1CNC[C@@H](O)CO 160242272 538041156 /nfs/dbraw/zinc/04/11/56/538041156.db2.gz UYBMENXLFOOKFG-SECBINFHSA-N 0 1 199.254 -0.654 20 70 ABIDMN CC[C@H](CCO)NC(=O)c1ncn[nH]1 160137163 538041892 /nfs/dbraw/zinc/04/18/92/538041892.db2.gz JSNJUMBUGLNJIL-ZCFIWIBFSA-N 0 1 198.226 -0.305 20 70 ABIDMN CC[C@H](CCO)NC(=O)c1nc[nH]n1 160137163 538041895 /nfs/dbraw/zinc/04/18/95/538041895.db2.gz JSNJUMBUGLNJIL-ZCFIWIBFSA-N 0 1 198.226 -0.305 20 70 ABIDMN CC[C@H](CCO)NC(=O)c1cnn[nH]1 160134095 538042199 /nfs/dbraw/zinc/04/21/99/538042199.db2.gz DQUAVXDVDSZZBZ-ZCFIWIBFSA-N 0 1 198.226 -0.305 20 70 ABIDMN CC[C@@H](CCO)NC(=O)CN(C)C 160513195 538045302 /nfs/dbraw/zinc/04/53/02/538045302.db2.gz YNYSAEGFPPFQPU-QMMMGPOBSA-N 0 1 188.271 -0.175 20 70 ABIDMN CC[C@H](CCO)NC(=O)CN(C)C 160513323 538045678 /nfs/dbraw/zinc/04/56/78/538045678.db2.gz YNYSAEGFPPFQPU-MRVPVSSYSA-N 0 1 188.271 -0.175 20 70 ABIDMN C[C@@H](CC(N)=O)NCc1ccn(C)n1 160798507 538049738 /nfs/dbraw/zinc/04/97/38/538049738.db2.gz GDYJPPILIJLWJH-ZETCQYMHSA-N 0 1 196.254 -0.226 20 70 ABIDMN C[C@H](CC(N)=O)NCc1ccn(C)n1 160798624 538051519 /nfs/dbraw/zinc/05/15/19/538051519.db2.gz GDYJPPILIJLWJH-SSDOTTSWSA-N 0 1 196.254 -0.226 20 70 ABIDMN