smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NS(=O)(=O)CCCCCC(=O)[O-])c1ccc(N(C)C)cc1 ZINC001593320682 994858431 /nfs/dbraw/zinc/85/84/31/994858431.db2.gz XGBBLGLUKZQYGG-ZDUSSCGKSA-N -1 0 342.461 2.378 20 10 EECDRM COC(=O)[C@@H]1CC[N@H+](Cc2cc(Cl)cc(F)c2[O-])[C@@H](C(=O)[O-])C1 ZINC001598800397 996134864 /nfs/dbraw/zinc/13/48/64/996134864.db2.gz OUSPSMUFIZEMTB-PRHODGIISA-N -1 0 345.754 2.023 20 10 EECDRM COc1ccc(CN2C[C@@H](C(=O)[O-])Oc3ccccc32)c(O)c1OC ZINC001599559841 998168824 /nfs/dbraw/zinc/16/88/24/998168824.db2.gz SDBHTYMPDLXUQJ-HNNXBMFYSA-N -1 0 345.351 2.262 20 10 EECDRM O=C(NCc1cccc(Br)c1O)NC[C@@H]1CCCO1 ZINC000277682187 463925100 /nfs/dbraw/zinc/92/51/00/463925100.db2.gz FRHAWCVMMYRZRV-JTQLQIEISA-N -1 0 329.194 2.133 20 10 EECDRM COC[C@](C)(NC(=O)c1cc(C)n(-c2ccccc2)c1C)C(=O)[O-] ZINC000237146972 464273433 /nfs/dbraw/zinc/27/34/33/464273433.db2.gz 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CC1(C)C(=O)NCCN1Cc1c([O-])cc(Br)cc1F ZINC001233029589 1304333752 /nfs/dbraw/zinc/33/37/52/1304333752.db2.gz DWYQCDFRWMJNAD-UHFFFAOYSA-N -1 0 331.185 2.004 20 10 EECDRM [O-]c1cc(Br)cc(F)c1CN1CCC2(C1)OCCO2 ZINC001233030815 1304334088 /nfs/dbraw/zinc/33/40/88/1304334088.db2.gz NTKMMPNFTHCCAQ-UHFFFAOYSA-N -1 0 332.169 2.243 20 10 EECDRM CCOC(=O)c1cn2c(n1)CN(Cc1ccc(F)c(F)c1[O-])CC2 ZINC001233077356 1304353011 /nfs/dbraw/zinc/35/30/11/1304353011.db2.gz KZKVOUATLYHFMT-UHFFFAOYSA-N -1 0 337.326 2.059 20 10 EECDRM COC(=O)c1cc(Br)c([O-])c(CN2CCCCO2)c1 ZINC001233306183 1304424553 /nfs/dbraw/zinc/42/45/53/1304424553.db2.gz IFDDAULSHMXXLZ-UHFFFAOYSA-N -1 0 330.178 2.469 20 10 EECDRM O=C(NCc1cccc(Br)c1O)N[C@@H]1C[C@@H]2CC[C@H]1O2 ZINC001251679403 1317485178 /nfs/dbraw/zinc/48/51/78/1317485178.db2.gz LXMSBGDXESYZPE-MVWJERBFSA-N -1 0 341.205 2.274 20 10 EECDRM O=C1c2ccccc2C(=O)c2cc([N-]S(=O)(=O)C(F)F)ccc21 ZINC001259949469 1319751750 /nfs/dbraw/zinc/75/17/50/1319751750.db2.gz 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327.327 2.172 20 10 EECDRM C[C@@]1(C(=O)[O-])CCN(C(=O)c2csc(Cc3ccc(N)cc3)n2)C1 ZINC000841844898 979316845 /nfs/dbraw/zinc/31/68/45/979316845.db2.gz ARVDZQUYIFLNQP-QGZVFWFLSA-N -1 0 345.424 2.253 20 10 EECDRM Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)N(C)[C@@H](C)C(=O)[O-])cc1 ZINC000874963762 980200023 /nfs/dbraw/zinc/20/00/23/980200023.db2.gz JGYZUQMCAOYINX-AWEZNQCLSA-N -1 0 342.395 2.381 20 10 EECDRM CC[C@H]1C(=O)N(CC)CCN1c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC001595401788 980976887 /nfs/dbraw/zinc/97/68/87/980976887.db2.gz NVJPXNVYKIDMGK-CFNZNRNTSA-N -1 0 347.371 2.140 20 10 EECDRM CCCCCN(CC(N)=O)c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC001595716054 982319074 /nfs/dbraw/zinc/31/90/74/982319074.db2.gz NUHSKRXMESKMGN-SOFGYWHQSA-N -1 0 335.360 2.175 20 10 EECDRM CCN(CC)c1ccc(CNC(=O)Nc2ccc(C(=O)[O-])nn2)cc1 ZINC001596288632 983708433 /nfs/dbraw/zinc/70/84/33/983708433.db2.gz VEHOXJZMQKMKNY-UHFFFAOYSA-N -1 0 343.387 2.343 20 10 EECDRM Cc1[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(O)c2O)c(C)c1C(=O)[O-] 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[O-]c1c(F)ccc(F)c1CN1CCc2onc(Cn3ccnc3)c2C1 ZINC001139681493 1314758520 /nfs/dbraw/zinc/75/85/20/1314758520.db2.gz SKDBUSIYFHXHAY-UHFFFAOYSA-N -1 0 346.337 2.462 20 10 EECDRM [O-]c1cc(F)cc(F)c1CN1CCN(Cc2ccccc2)[C@@H](CO)C1 ZINC001140582420 1314909861 /nfs/dbraw/zinc/90/98/61/1314909861.db2.gz IQDARCIWCUAMIK-MRXNPFEDSA-N -1 0 348.393 2.349 20 10 EECDRM C[C@@H]1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])CC[C@H]1O ZINC001251398390 1317454677 /nfs/dbraw/zinc/45/46/77/1317454677.db2.gz OENAIKDBNXADJD-GMSGAONNSA-N -1 0 340.228 2.090 20 10 EECDRM COC(=O)c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1O ZINC001258946220 1319385442 /nfs/dbraw/zinc/38/54/42/1319385442.db2.gz VEHSRGBGGBTJRE-UHFFFAOYSA-N -1 0 343.307 2.258 20 10 EECDRM COc1ccccc1S(=O)(=O)[N-]c1sc(C)c(C)c1C(N)=O ZINC001259294847 1319514994 /nfs/dbraw/zinc/51/49/94/1319514994.db2.gz PYAUVCXRPBMLHK-UHFFFAOYSA-N -1 0 340.426 2.273 20 10 EECDRM O=c1ccc2cccc([N-]S(=O)(=O)c3cccc4nonc43)c2[nH]1 ZINC001260442237 1319890527 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