smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]CC=Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F ZINC000002541302 1076262925 /nfs/dbraw/zinc/26/29/25/1076262925.db2.gz DMXZSDJKAIYXMV-BIAUQHFJSA-N -1 1 395.290 -2.160 50 0 GAAAMM Cn1c2ncn(CC(=O)OCC(=O)[N-]C(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000012823896 210017366 /nfs/dbraw/zinc/01/73/66/210017366.db2.gz WMZLAOQHIRKDEQ-UHFFFAOYSA-N -1 1 399.363 -1.067 50 0 GAAAMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)nc2)c(=O)n(C)c1=O ZINC000012887967 210021965 /nfs/dbraw/zinc/02/19/65/210021965.db2.gz XQIOVMBLIVZDNW-UHFFFAOYSA-N -1 1 395.441 -1.206 50 0 GAAAMM COCCNC(=O)CNC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000022697129 207259382 /nfs/dbraw/zinc/25/93/82/207259382.db2.gz UTEIOKGURDPJFT-UHFFFAOYSA-N -1 1 381.433 -1.274 50 0 GAAAMM O=C(NN1CC(=O)[N-]C1=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000024862410 570396699 /nfs/dbraw/zinc/39/66/99/570396699.db2.gz DCHQRKLWURCNGL-UHFFFAOYSA-N -1 1 381.370 -1.996 50 0 GAAAMM O=C([N-]CC=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O)C(F)(F)F ZINC000043771812 570630171 /nfs/dbraw/zinc/63/01/71/570630171.db2.gz DMXZSDJKAIYXMV-TVIFIVJDSA-N -1 1 395.290 -2.160 50 0 GAAAMM CN1CCN(C(=O)c2ccc(-n3cnnn3)cc2[O-])[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072433798 211119599 /nfs/dbraw/zinc/11/95/99/211119599.db2.gz ZHPXAHDMFGEHBH-OLZOCXBDSA-N -1 1 378.414 -1.079 50 0 GAAAMM Cc1n[n-]c(=S)n(NC(=O)CC(=O)Nn2c(=O)c(C)n[nH]c2=S)c1=O ZINC000100437401 530078682 /nfs/dbraw/zinc/07/86/82/530078682.db2.gz QRBFZPHUDPQXLW-UHFFFAOYSA-N -1 1 384.403 -1.237 50 0 GAAAMM O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000101101046 570813237 /nfs/dbraw/zinc/81/32/37/570813237.db2.gz NSJDMSBFUJXXCX-CKRXIKOQSA-N -1 1 396.404 -3.155 50 0 biogenic GAAAMM Cc1n[n-]c(=S)n(NC(=O)C=CC(=O)Nn2c(=O)c(C)n[nH]c2=S)c1=O ZINC000101681681 206218397 /nfs/dbraw/zinc/21/83/97/206218397.db2.gz MPCNLNRGIHYRBT-ONEGZZNKSA-N -1 1 396.414 -1.071 50 0 GAAAMM Cc1n[n-]c(=S)n(NC(=O)C=CC(=O)Nn2c(=O)c(C)n[nH]c2=S)c1=O ZINC000106326730 570960643 /nfs/dbraw/zinc/96/06/43/570960643.db2.gz MPCNLNRGIHYRBT-ARJAWSKDSA-N -1 1 396.414 -1.071 50 0 GAAAMM