smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1cc(C(=O)N2CCn3nc(C)nc3C2)n[nH]1 ZINC000012221621 201834289 /nfs/dbraw/zinc/83/42/89/201834289.db2.gz ACOGHTOXUPJRQB-UHFFFAOYSA-N 0 1 338.371 1.641 40 0 EDABMN CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(C(=O)CCOC)CC2 ZINC000019711445 202016958 /nfs/dbraw/zinc/01/69/58/202016958.db2.gz JRZVDWZZVCQZFR-ZDUSSCGKSA-N 0 1 347.463 1.249 40 0 EDABMN CN1CCN(CCCNc2c(C=O)c(=O)[nH]c3ccccc32)CC1 ZINC000023247826 212362801 /nfs/dbraw/zinc/36/28/01/212362801.db2.gz OOLDWBZNVMRCRO-UHFFFAOYSA-N 0 1 328.416 1.390 40 0 EDABMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccccc2)s1 ZINC000225885001 242069339 /nfs/dbraw/zinc/06/93/39/242069339.db2.gz ADOJUCDPWXFANR-SECBINFHSA-N 0 1 340.430 1.926 40 0 EDABMN Cc1ncc(CNC(=O)Cn2cc(Cl)cn2)c([C@H]2CCCN2C)n1 ZINC000257207185 244135173 /nfs/dbraw/zinc/13/51/73/244135173.db2.gz BGRWPBUWSZMVOP-CQSZACIVSA-N 0 1 348.838 1.718 40 0 EDABMN CO[C@H]1CN(C(=O)c2cc(-c3cccnc3)[nH]n2)CC[C@@]12CCCO2 ZINC000257206607 244135324 /nfs/dbraw/zinc/13/53/24/244135324.db2.gz BEEAAALWZVOXHG-WMZOPIPTSA-N 0 1 342.399 1.882 40 0 EDABMN CC(=O)N1CC[C@H]2[C@@H](C[C@](C)(CO)N2Cc2ccc(Cl)cn2)C1 ZINC000257212583 244158463 /nfs/dbraw/zinc/15/84/63/244158463.db2.gz CEBMRYSPKGYMRV-RRQGHBQHSA-N 0 1 337.851 1.929 40 0 EDABMN CCc1nccn1CC(=O)N1CCNC[C@@H]1c1ccc(OC)cc1 ZINC000257225538 244199909 /nfs/dbraw/zinc/19/99/09/244199909.db2.gz FGQXKUFBQCHTPX-MRXNPFEDSA-N 0 1 328.416 1.627 40 0 EDABMN Cn1ccnc1CN1CCC2(CO[C@H](Cc3cncnc3)C2)CC1 ZINC000257234032 244223129 /nfs/dbraw/zinc/22/31/29/244223129.db2.gz GRUSZZFSVHFPIS-MRXNPFEDSA-N 0 1 327.432 1.824 40 0 EDABMN COC(=O)C[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1 ZINC000072340207 203203482 /nfs/dbraw/zinc/20/34/82/203203482.db2.gz MMUMROJPLZJRGC-VCBZYWHSSA-N 0 1 345.395 1.715 40 0 EDABMN CC(=O)NC1CCN(C(=O)c2cc([C@@H]3CCCN3C)ccn2)CC1 ZINC000072365884 203207734 /nfs/dbraw/zinc/20/77/34/203207734.db2.gz 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40 0 EDABMN CCN1CCN(CC(=O)N2CCC(Cc3ccncc3)CC2)CC1 ZINC000257302352 443138457 /nfs/dbraw/zinc/13/84/57/443138457.db2.gz SCOWADJLCGHNRW-UHFFFAOYSA-N 0 1 330.476 1.500 40 0 EDABMN CCc1nnsc1C(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C ZINC000257329970 443150179 /nfs/dbraw/zinc/15/01/79/443150179.db2.gz XMFUGDJRJBAKFN-ZDUSSCGKSA-N 0 1 346.460 1.896 40 0 EDABMN CC1CCN(CC(=O)N2CCOC[C@H](Cc3ccncn3)C2)CC1 ZINC000257328872 443150438 /nfs/dbraw/zinc/15/04/38/443150438.db2.gz XHKVGNSAYSVWCS-MRXNPFEDSA-N 0 1 332.448 1.226 40 0 EDABMN O=C([C@@H]1CN(c2ccc(F)cc2)CCN1)N1CCC(F)(F)CC1 ZINC000257331822 443150697 /nfs/dbraw/zinc/15/06/97/443150697.db2.gz XUKKOVKPBDMOKW-AWEZNQCLSA-N 0 1 327.350 1.862 40 0 EDABMN NC(=O)[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3C(=O)[O-])cc2)CCO1 ZINC000257334365 443151809 /nfs/dbraw/zinc/15/18/09/443151809.db2.gz YFPHEHHYSPGMQH-KRWDZBQOSA-N 0 1 340.379 1.738 40 0 EDABMN NC(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3C(=O)[O-])cc2)CCO1 ZINC000257334365 443151814 /nfs/dbraw/zinc/15/18/14/443151814.db2.gz 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