smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F ZINC000039279920 205040358 /nfs/dbraw/zinc/04/03/58/205040358.db2.gz RFLOFHKRBGKCOB-AWEZNQCLSA-N 0 3 386.383 3.431 1 5 in-vivo GGBFHN CCN(CCN(C)C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12 ZINC000169349292 205829871 /nfs/dbraw/zinc/82/98/71/205829871.db2.gz XCQOLHONWRNHIG-UHFFFAOYSA-N 0 3 388.471 3.025 1 5 GGBFHN O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3 ZINC000014945558 207032331 /nfs/dbraw/zinc/03/23/31/207032331.db2.gz XKWGQYSHLNEUOC-UHFFFAOYSA-N 0 3 380.407 3.416 1 5 GGBFHN COc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCCN(C)C)c(C)c1n2C ZINC000026287855 207311252 /nfs/dbraw/zinc/31/12/52/207311252.db2.gz RSKLKXULBJOANY-UHFFFAOYSA-N 0 3 390.487 3.488 1 5 GGBFHN O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@H]1CN1CCCC1 ZINC000026579934 207315756 /nfs/dbraw/zinc/31/57/56/207315756.db2.gz CRFHABPAAKMVLY-OAQYLSRUSA-N 0 3 379.460 3.359 1 5 GGBFHN Cc1c2c3cc(NC(=O)[C@@H](N)Cc4c[nH]cn4)ccc3n(C)c2nc2ccccc12 ZINC000095558805 208232274 /nfs/dbraw/zinc/23/22/74/208232274.db2.gz IVGQFGJDFSGJPU-SFHVURJKSA-N 0 3 398.470 3.420 1 5 GGBFHN Cc1c2c3cc(NC(=O)[C@@H](N)Cc4cnc[nH]4)ccc3n(C)c2nc2ccccc12 ZINC000095558805 208232276 /nfs/dbraw/zinc/23/22/76/208232276.db2.gz IVGQFGJDFSGJPU-SFHVURJKSA-N 0 3 398.470 3.420 1 5 GGBFHN Cc1nc2ccc(NCCN(C)C)c3c2n1c1ccc(Br)cc1c3=O ZINC000101446256 208394399 /nfs/dbraw/zinc/39/43/99/208394399.db2.gz AATMJBOMIKKYFF-UHFFFAOYSA-N 0 3 399.292 3.483 1 5 GGBFHN CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1cc(OC)c(OC)cc13 ZINC000101166985 211397261 /nfs/dbraw/zinc/39/72/61/211397261.db2.gz MHNVKQRFMXEEJY-UHFFFAOYSA-N 0 3 394.475 3.210 1 5 GGBFHN CC[C@H](N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 ZINC000072178902 211082412 /nfs/dbraw/zinc/08/24/12/211082412.db2.gz BNTFIUHRRNCTNT-AAEUAGOBSA-N 0 3 386.330 3.192 1 5 GGBFHN C[N+]1(CCCCOc2cc(=O)c3c([O-])c4ccccc4oc-3c2)CCOCC1 ZINC000299830750 717181203 /nfs/dbraw/zinc/18/12/03/717181203.db2.gz OCKXXXZBHNDKJQ-UHFFFAOYSA-O 0 3 384.452 3.288 1 5 GGBFHN C[N+]1(CCCCOc2cc([O-])c3c(c2)oc2ccccc2c3=O)CCOCC1 ZINC000299830750 717181206 /nfs/dbraw/zinc/18/12/06/717181206.db2.gz OCKXXXZBHNDKJQ-UHFFFAOYSA-O 0 3 384.452 3.288 1 5 GGBFHN Cc1c2c(c3cc(O)ccc3n2C)c(C)c2c1ccnc2C(=O)NCCN(C)C ZINC000001490026 212247549 /nfs/dbraw/zinc/24/75/49/212247549.db2.gz IJUPFQIWKMZBSU-UHFFFAOYSA-N 0 3 390.487 3.494 1 5 GGBFHN O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000040900989 205075273 /nfs/dbraw/zinc/07/52/73/205075273.db2.gz BYXTUDIDKQUMCD-NHCUHLMSSA-N 0 3 380.444 3.018 1 5 GGBFHN COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F ZINC000040955568 205076084 /nfs/dbraw/zinc/07/60/84/205076084.db2.gz RFLOFHKRBGKCOB-CQSZACIVSA-N 0 3 386.383 3.431 1 5 GGBFHN CC[C@@H](N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 ZINC000072178903 205317489 /nfs/dbraw/zinc/31/74/89/205317489.db2.gz BNTFIUHRRNCTNT-WCQYABFASA-N 0 3 386.330 3.192 1 5 GGBFHN CCOc1ccc2nc3nc(=O)[n-]c(C)c3c(NCCC[NH+](CC)CC)c2c1 ZINC000001647199 206388282 /nfs/dbraw/zinc/38/82/82/206388282.db2.gz UTHOHPWSHLQSLE-UHFFFAOYSA-N 0 3 383.496 3.322 1 5 GGBFHN COc1ccc2[nH]c3c(cc4c(ccnc4C(=O)NCCN(C)C)c3C)c2c1 ZINC000026500295 207315187 /nfs/dbraw/zinc/31/51/87/207315187.db2.gz ZHSLTFPCTRRLHT-UHFFFAOYSA-N 0 3 376.460 3.478 1 5 GGBFHN CC(=O)Nc1ccc2cc3cccc4c3c(c2c1)C(=O)N(CCN(C)C)C4=O ZINC000027556944 207327456 /nfs/dbraw/zinc/32/74/56/207327456.db2.gz TZRXNBKXIZWBIV-UHFFFAOYSA-N 0 3 375.428 3.109 1 5 GGBFHN CC(=O)Nc1cc2cc3ccccc3c3c2c(c1)C(=O)N(CCN(C)C)C3=O ZINC000028096841 207335382 /nfs/dbraw/zinc/33/53/82/207335382.db2.gz VTTLRYVOLZHRNB-UHFFFAOYSA-N 0 3 375.428 3.109 1 5 GGBFHN CC(C)c1ccc2nc3ccc(C(=O)NCCN4CCCCC4)cn3c(=O)c2c1 ZINC000029393971 207360437 /nfs/dbraw/zinc/36/04/37/207360437.db2.gz ROPJRPLVMSVIRL-UHFFFAOYSA-N 0 3 392.503 3.187 1 5 GGBFHN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCN(Cc2ccccc2)CC1 ZINC000013730951 210086764 /nfs/dbraw/zinc/08/67/64/210086764.db2.gz CJWDGZCCFKEZLS-UHFFFAOYSA-N 0 3 379.416 3.103 1 5 GGBFHN COc1nccc2c1ccc1nc3cccc(C(=O)N[C@H](C)CN(C)C)c3nc12 ZINC000027858392 210518340 /nfs/dbraw/zinc/51/83/40/210518340.db2.gz UGXORRBYTBFCQV-CYBMUJFWSA-N 0 3 389.459 3.020 1 5 GGBFHN O=C(Cc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2[C@@H]1CN1CCCC1 ZINC000026579520 210500898 /nfs/dbraw/zinc/50/08/98/210500898.db2.gz JJISWIMVIDXWGE-NRFANRHFSA-N 0 3 379.460 3.359 1 5 GGBFHN CC(=O)Nc1ccc2c3c1cc1ccccc1c3C(=O)N(CCN(C)C)C2=O ZINC000029346835 221692821 /nfs/dbraw/zinc/69/28/21/221692821.db2.gz FKEWXRZPQBDMBW-UHFFFAOYSA-N 0 3 375.428 3.109 1 5 GGBFHN COc1cc2c3ccc4cnccc4c3n(CCN(C)C)c(=O)c2cc1OC ZINC000071296054 222180785 /nfs/dbraw/zinc/18/07/85/222180785.db2.gz UUIIAWIOHNIFBO-UHFFFAOYSA-N 0 3 377.444 3.282 1 5 GGBFHN