smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C)c(CC(=O)N2CCC[C@](O)(C[NH+](C)C)C2)c(=O)[n-]1 ZINC000072125595 191041173 /nfs/dbraw/zinc/04/11/73/191041173.db2.gz LRTFEQGJOZJAIT-INIZCTEOSA-N 0 3 322.409 -0.156 50 0 DBAAHN NC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1[C@@H](N)[C@@H]2O ZINC000072151249 191056291 /nfs/dbraw/zinc/05/62/91/191056291.db2.gz UZWMBWRPANUDQQ-KGLIPLIRSA-N 0 3 318.377 -0.411 50 0 DBAAHN Cc1c(C)n(C[C@@H](O)CNC(CO)(CO)CO)c2ccccc12 ZINC000003905381 181054992 /nfs/dbraw/zinc/05/49/92/181054992.db2.gz LNTONDKFPGBPTO-AWEZNQCLSA-N 0 3 322.405 -0.076 50 0 DBAAHN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H](CN)c2ccccc2)C1 ZINC000237393408 202253779 /nfs/dbraw/zinc/25/37/79/202253779.db2.gz WJUGQAPLRPGIED-CHWSQXEVSA-N 0 3 311.407 -0.121 50 0 DBAAHN NC1(C(=O)NCCn2c3ccccc3[nH]c2=O)CCOCC1 ZINC000261835788 283400078 /nfs/dbraw/zinc/40/00/78/283400078.db2.gz LGRDGXUXFMATCM-UHFFFAOYSA-N 0 3 304.350 -0.046 50 0 DBAAHN C[C@@H](O)CN1CCN(CCN(C[C@H](C)O)C[C@H](C)O)CC1 ZINC000000393843 296185641 /nfs/dbraw/zinc/18/56/41/296185641.db2.gz CVGZYBYVLMNLGK-ILXRZTDVSA-N 0 3 303.447 -0.952 50 0 DBAAHN CN(C)CCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 ZINC000016913663 182064344 /nfs/dbraw/zinc/06/43/44/182064344.db2.gz VLBRFUVWSNPARO-UHFFFAOYSA-N 0 3 317.349 -0.783 50 0 DBAAHN O=C1[C@@H]2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1 ZINC000019370743 182119818 /nfs/dbraw/zinc/11/98/18/182119818.db2.gz OYQZZXAGZPQPQW-AWEZNQCLSA-N 0 3 324.425 -0.197 50 0 DBAAHN Cn1c2ncn(C[C@H](O)CN3CCCCC3)c2c(=O)n(C)c1=O ZINC000000164075 374233200 /nfs/dbraw/zinc/23/32/00/374233200.db2.gz IDTWEVXNTRCGBP-LLVKDONJSA-N 0 3 321.381 -0.720 50 0 biogenic DBAAHN CNCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000002656385 374254705 /nfs/dbraw/zinc/25/47/05/374254705.db2.gz ACDGCKXNHXLHHJ-UHFFFAOYSA-N 0 3 317.349 -0.651 50 0 DBAAHN CN(C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1 ZINC000032819036 374362324 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