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)Cc1noc([C@H]2CCC[N@H+](Cc3nc(C(=O)[O-])co3)C2)n1 ZINC001529139299 1121336470 /nfs/dbraw/zinc/33/64/70/1121336470.db2.gz OZJDLWULNMNYQX-NSHDSACASA-N 0 2 334.376 2.334 50 0 EEAALN CC(C)Cc1noc([C@H]2CCC[N@@H+](Cc3nc(C(=O)[O-])co3)C2)n1 ZINC001529139299 1121336479 /nfs/dbraw/zinc/33/64/79/1121336479.db2.gz OZJDLWULNMNYQX-NSHDSACASA-N 0 2 334.376 2.334 50 0 EEAALN Cc1cnn(C2(C(=O)[O-])CC[NH+](Cc3cc(CC(C)C)[nH]n3)CC2)c1 ZINC000072473568 203230827 /nfs/dbraw/zinc/23/08/27/203230827.db2.gz YMRSSEYJVSTFMN-UHFFFAOYSA-N 0 2 345.447 2.189 50 0 EEAALN Cc1ccc(OC2(C(=O)[O-])CCN(C(=O)N3CCCC3)CC2)c(C)[nH+]1 ZINC000072418694 203219243 /nfs/dbraw/zinc/21/92/43/203219243.db2.gz YXUQOUCVVJELMX-UHFFFAOYSA-N 0 2 347.415 2.212 50 0 EEAALN CCNC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C ZINC000008977601 462797878 /nfs/dbraw/zinc/79/78/78/462797878.db2.gz 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Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCc2cc(C(C)(C)C)[nH]n2)n1 ZINC000299796262 258100264 /nfs/dbraw/zinc/10/02/64/258100264.db2.gz NLYWPEWSTPDSQL-JTQLQIEISA-N 0 2 349.460 2.308 50 0 EEAALN O=c1c2cc(Cl)ccc2[nH]c(=S)n1CCCN1CCOCC1 ZINC000000425323 462561648 /nfs/dbraw/zinc/56/16/48/462561648.db2.gz JAYBNRRVPGYVNR-UHFFFAOYSA-N 0 2 339.848 2.435 50 0 EEAALN CN(C)c1ncc(NS(=O)(=O)c2ccccc2C(F)(F)F)cn1 ZINC000075162077 462689107 /nfs/dbraw/zinc/68/91/07/462689107.db2.gz LHWNMFXXTGGRFY-UHFFFAOYSA-N 0 2 346.334 2.362 50 0 EEAALN COc1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000012757666 462866124 /nfs/dbraw/zinc/86/61/24/462866124.db2.gz VVAKRCGRABALHW-UHFFFAOYSA-N 0 2 329.381 2.265 50 0 EEAALN Cc1noc(C)c1NC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC000585136048 468987782 /nfs/dbraw/zinc/98/77/82/468987782.db2.gz NRYWFBUZYJMKOK-GFCCVEGCSA-N 0 2 342.359 2.221 50 0 EEAALN Cn1c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2n(C)c1=O ZINC000064367088 1187307381 /nfs/dbraw/zinc/30/73/81/1187307381.db2.gz 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462651057 /nfs/dbraw/zinc/65/10/57/462651057.db2.gz LHBRBTBDVLANGS-ZETCQYMHSA-N 0 2 344.318 2.303 50 0 EEAALN COc1cccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c1 ZINC000012747091 462866208 /nfs/dbraw/zinc/86/62/08/462866208.db2.gz NHTDPKGIGTZIQO-UHFFFAOYSA-N 0 2 329.381 2.265 50 0 EEAALN COc1ccc(F)cc1C[NH+]1CCN(c2ncccc2C(=O)[O-])CC1 ZINC000013091760 462884704 /nfs/dbraw/zinc/88/47/04/462884704.db2.gz YIQYFXIDSRVSQZ-UHFFFAOYSA-N 0 2 345.374 2.250 50 0 EEAALN Cc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)c1cccs1 ZINC000014867606 462934230 /nfs/dbraw/zinc/93/42/30/462934230.db2.gz UKQOCGPIDMSMDV-UHFFFAOYSA-N 0 2 331.440 2.261 50 0 EEAALN C[C@H](Cn1cc[nH+]c1)N1C(=O)CC[C@H](C(=O)[O-])[C@@H]1c1ccccc1F ZINC000106658710 463529933 /nfs/dbraw/zinc/52/99/33/463529933.db2.gz LJPQTSGKPLOICM-IFIJOSMWSA-N 0 2 345.374 2.475 50 0 EEAALN COc1ccc(OC)c([C@H](C(=O)[O-])[NH+]2CC(c3ccncc3)C2)c1 ZINC001529152348 1121342517 /nfs/dbraw/zinc/34/25/17/1121342517.db2.gz KIXVDZWOUHUCRK-QGZVFWFLSA-N 0 2 328.368 2.324 50 0 EEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C[C@@H]1COc2ccccc2O1 ZINC000035301336 202296517 /nfs/dbraw/zinc/29/65/17/202296517.db2.gz BWUVFNOCZBXDAM-LLVKDONJSA-N 0 2 343.408 2.256 50 0 EEAALN Cc1c(NC(=O)c2n[nH]cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000036614650 202326930 /nfs/dbraw/zinc/32/69/30/202326930.db2.gz KOHYHPWMECRVKM-UHFFFAOYSA-N 0 2 331.763 2.113 50 0 EEAALN CCSc1nnc(NC(=O)c2nnn(-c3ccc(C)cc3)n2)s1 ZINC000075163429 202377129 /nfs/dbraw/zinc/37/71/29/202377129.db2.gz RONCMWNROOFQGC-UHFFFAOYSA-N 0 2 347.429 2.187 50 0 EEAALN CCOC(=O)[C@@H](CC)SC1=Nc2ccc(F)cc2S(=O)(=O)N1 ZINC000012361135 207121816 /nfs/dbraw/zinc/12/18/16/207121816.db2.gz CRVZTKNPXDAFAJ-SNVBAGLBSA-N 0 2 346.405 2.371 50 0 EEAALN Cc1cc2cc(C(=O)N3Cc4[nH]c[nH+]c4C[C@H]3C(=O)[O-])ccc2o1 ZINC000096136737 463185216 /nfs/dbraw/zinc/18/52/16/463185216.db2.gz XGMKOIIYXSFYGF-AWEZNQCLSA-N 0 2 325.324 2.116 50 0 EEAALN Cc1cc2cc(C(=O)N3Cc4[nH+]c[nH]c4C[C@H]3C(=O)[O-])ccc2o1 ZINC000096136737 463185219 /nfs/dbraw/zinc/18/52/19/463185219.db2.gz 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COc1cc(OC)c(NS(=O)(=O)c2c[nH]nc2C)cc1Cl ZINC000037730890 202033418 /nfs/dbraw/zinc/03/34/18/202033418.db2.gz RVKASZRRUDHIBX-UHFFFAOYSA-N 0 2 331.781 2.190 50 0 EEAALN CC(C)OC(=O)c1nn(-c2ccc(Br)cc2)c(=O)[nH]1 ZINC000036533611 202325798 /nfs/dbraw/zinc/32/57/98/202325798.db2.gz HJHFHFRKVCDWCZ-UHFFFAOYSA-N 0 2 326.150 2.301 50 0 EEAALN O=C([O-])c1n[nH]cc1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000071479446 203098711 /nfs/dbraw/zinc/09/87/11/203098711.db2.gz DOFNHCBXRLDJPV-UHFFFAOYSA-N 0 2 343.412 2.040 50 0 EEAALN Cc1ccc(OC2(C(=O)[O-])CCN(C(=O)c3ccoc3)CC2)c(C)[nH+]1 ZINC000072463325 203229599 /nfs/dbraw/zinc/22/95/99/203229599.db2.gz PZZROHQTIYMYCV-UHFFFAOYSA-N 0 2 344.367 2.430 50 0 EEAALN CCCCc1nc(Cl)c(CN2CCc3[nH+]c[nH]c3[C@H]2C(=O)[O-])[nH]1 ZINC000072428465 203223061 /nfs/dbraw/zinc/22/30/61/203223061.db2.gz YVGHHLFYDGJVDM-ZDUSSCGKSA-N 0 2 337.811 2.313 50 0 EEAALN CCC(C)(C)NC(=O)CSc1nc(=O)cc(O)n1C1CCCC1 ZINC000102137602 204034051 /nfs/dbraw/zinc/03/40/51/204034051.db2.gz 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