smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002504765 483419969 /nfs/dbraw/zinc/41/99/69/483419969.db2.gz UCDHVOALNXENLC-KBPBESRZSA-N -1 3 351.403 -0.006 10 0 FBAEHM Cn1cnc(S(=O)(=O)[N-][C@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@@H]3C2)c1 ZINC000003839756 206230328 /nfs/dbraw/zinc/23/03/28/206230328.db2.gz SWXVWBIUHIRKOL-TUAOUCFPSA-N -1 3 367.431 -0.937 10 0 FBAEHM O=c1[n-]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1I ZINC000006524023 210232267 /nfs/dbraw/zinc/23/22/67/210232267.db2.gz UYRNPIMGMUUQJL-RITPCOANSA-N -1 3 356.141 -0.278 10 0 FBAEHM O=c1[n-]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1I ZINC000006524111 207144498 /nfs/dbraw/zinc/14/44/98/207144498.db2.gz UYRNPIMGMUUQJL-NTSWFWBYSA-N -1 3 356.141 -0.278 10 0 FBAEHM CN(C)C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000030499766 483512459 /nfs/dbraw/zinc/51/24/59/483512459.db2.gz 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CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-])C(C)C ZINC000082151116 484447057 /nfs/dbraw/zinc/44/70/57/484447057.db2.gz NWYPBGFZCWWXSB-BJDJZHNGSA-N -1 3 358.439 -0.796 10 0 FBAEHM Cn1cc(CN2CCC[C@]3(C(=O)[O-])CN(S(C)(=O)=O)C[C@@H]3C2)cn1 ZINC000096185197 222071125 /nfs/dbraw/zinc/07/11/25/222071125.db2.gz PRVVTXWVRJJODE-ZFWWWQNUSA-N -1 3 356.448 -0.022 10 0 FBAEHM O=C1Nc2ccccc2/C1=c1\[n-]c(=O)/c(=C2/C(=O)Nc3ccccc32)[nH]c1=O ZINC000101624763 209227890 /nfs/dbraw/zinc/22/78/90/209227890.db2.gz LDPXVHACSXEGHP-VMNXYWKNSA-N -1 3 372.340 -0.635 10 0 FBAEHM O=C1Nc2ccccc2/C1=c1\[nH]c(=O)/c(=C2/C(=O)Nc3ccccc32)[n-]c1=O ZINC000101624763 209227885 /nfs/dbraw/zinc/22/78/85/209227885.db2.gz LDPXVHACSXEGHP-VMNXYWKNSA-N -1 3 372.340 -0.635 10 0 FBAEHM O=c1[n-]c(=O)n(CCN[C@@H]2CCS(=O)(=O)C2)cc1Br ZINC000104261416 222354485 /nfs/dbraw/zinc/35/44/85/222354485.db2.gz RSZYPKWYLIVZKI-SSDOTTSWSA-N -1 3 352.210 -0.924 10 0 FBAEHM C[C@@H](CNC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)N1CCOCC1 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243331238 /nfs/dbraw/zinc/33/12/38/243331238.db2.gz ILBHUTSXBATSAC-UHFFFAOYSA-N -1 3 350.375 -0.457 10 0 FBAEHM CCNC(=O)NC1(C(=O)N2CCO[C@H](CN(C)CC(=O)[O-])C2)CCCC1 ZINC000262784512 243337796 /nfs/dbraw/zinc/33/77/96/243337796.db2.gz CNBIQBATINWZGJ-CYBMUJFWSA-N -1 3 370.450 -0.138 10 0 FBAEHM CCNC(=O)NC1(C(=O)N2CCO[C@@H](CN(C)CC(=O)[O-])C2)CCCC1 ZINC000262784516 243338195 /nfs/dbraw/zinc/33/81/95/243338195.db2.gz CNBIQBATINWZGJ-ZDUSSCGKSA-N -1 3 370.450 -0.138 10 0 FBAEHM CN(CC(=O)[O-])C[C@@H]1CN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CCO1 ZINC000262801625 243337624 /nfs/dbraw/zinc/33/76/24/243337624.db2.gz FECXYLNLGVLEGC-BFQNTYOBSA-N -1 3 371.459 -0.316 10 0 FBAEHM CN(CC(=O)[O-])C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CCO1 ZINC000262801628 243337642 /nfs/dbraw/zinc/33/76/42/243337642.db2.gz FECXYLNLGVLEGC-HSMVNMDESA-N -1 3 371.459 -0.316 10 0 FBAEHM CN(CC(=O)[O-])C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)CCO1 ZINC000262801631 243336865 /nfs/dbraw/zinc/33/68/65/243336865.db2.gz 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