smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[n-]c(CCNC(=O)c2ccc(N3CCN(C)CC3)cc2)n1 ZINC000218359150 526120840 /nfs/dbraw/zinc/12/08/40/526120840.db2.gz OTKUPAPIKJECPM-UHFFFAOYSA-N -1 3 355.442 0.803 50 70 FCIAHM Cc1ccc2c(c1)N(CC(=O)NCCc1nc(N)cc(=O)[n-]1)C(=O)CO2 ZINC000218110235 526167753 /nfs/dbraw/zinc/16/77/53/526167753.db2.gz JRMJTFJYJJWOEG-UHFFFAOYSA-N -1 3 357.370 0.157 50 70 FCIAHM Cc1cc(=O)c2ccccc2n1CC(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000218601589 206372099 /nfs/dbraw/zinc/37/20/99/206372099.db2.gz NGIJAJPUPQOHHE-UHFFFAOYSA-N -1 3 353.382 0.747 50 70 FCIAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CCC[C@H]1c1nc(-c2ccncc2)no1 ZINC000218182186 526562157 /nfs/dbraw/zinc/56/21/57/526562157.db2.gz RIJJYGSUTKBGFO-RYUDHWBXSA-N -1 3 370.369 0.783 50 70 FCIAHM COCc1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)n[n-]1 ZINC000217796007 206365917 /nfs/dbraw/zinc/36/59/17/206365917.db2.gz VIWZEVMIROYDFF-NSHDSACASA-N -1 3 358.358 0.421 50 70 biogenic FCIAHM Cn1cccc(C(=O)N[C@@H](Cn2c([O-])coc2=O)c2ccccc2)c1=O ZINC000217979975 206367874 /nfs/dbraw/zinc/36/78/74/206367874.db2.gz XVLDITBHDCSGAO-AWEZNQCLSA-N -1 3 355.350 0.835 50 70 FCIAHM Cc1ccc([O-])c(CN2CCn3nc([C@@H](O)CC(=O)N(C)C)cc3C2)n1 ZINC000218126757 206367922 /nfs/dbraw/zinc/36/79/22/206367922.db2.gz HBZTWOWWGVSORR-KRWDZBQOSA-N -1 3 359.430 0.820 50 70 FCIAHM Cn1ccnc1CN1CCN(C(=O)c2ccc(-n3cnnn3)cc2[O-])CC1 ZINC000217855159 527432399 /nfs/dbraw/zinc/43/23/99/527432399.db2.gz HZSBZQHJJMAXOA-UHFFFAOYSA-N -1 3 368.401 0.059 50 70 FCIAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)CN1CCOc3ccccc3C1)CC2 ZINC000217022540 488441527 /nfs/dbraw/zinc/44/15/27/488441527.db2.gz SPUTURUXWDJXMI-UHFFFAOYSA-N -1 3 368.437 0.900 50 70 FCIAHM Cc1ccc([O-])c(CN2CCn3nc([C@H](O)CC(=O)N(C)C)cc3C2)n1 ZINC000218126834 488442646 /nfs/dbraw/zinc/44/26/46/488442646.db2.gz HBZTWOWWGVSORR-QGZVFWFLSA-N -1 3 359.430 0.820 50 70 FCIAHM CC(C)Cc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)[n-]c(=O)n1 ZINC000218678444 488443110 /nfs/dbraw/zinc/44/31/10/488443110.db2.gz FQKRCJNTLJRRDZ-UHFFFAOYSA-N -1 3 356.448 0.122 50 70 FCIAHM Cc1nc(CN2CCN(C(=O)c3cc(C(C)(C)C)nc(=O)[n-]3)CC2)no1 ZINC000218219081 526864558 /nfs/dbraw/zinc/86/45/58/526864558.db2.gz QVUVFGWZSCLIOE-UHFFFAOYSA-N -1 3 360.418 0.717 50 70 FCIAHM O=C(CCCc1nc(-c2ccncc2)no1)NCc1c[nH]c(=O)[n-]c1=O ZINC000218047992 526464779 /nfs/dbraw/zinc/46/47/79/526464779.db2.gz PHTOMUNQIDBZHH-UHFFFAOYSA-N -1 3 356.342 0.147 50 70 FCIAHM Cn1cc([C@@H](NC(=O)c2cc(-n3cnnn3)ccc2[O-])C2CC(O)C2)cn1 ZINC000218015947 527294272 /nfs/dbraw/zinc/29/42/72/527294272.db2.gz LDMBXKHSHRGXHR-MEKTXKAGSA-N -1 3 369.385 0.343 50 70 FCIAHM COc1cccc2c(=O)c(C(=O)N3CCN(S(C)(=O)=O)CC3)c[n-]c12 ZINC000218195088 488442628 /nfs/dbraw/zinc/44/26/28/488442628.db2.gz PULGUXCSDIVSFQ-UHFFFAOYSA-N -1 3 365.411 0.666 50 70 FCIAHM Cn1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(=O)[n-]c1=O ZINC000217337303 488442235 /nfs/dbraw/zinc/44/22/35/488442235.db2.gz DKCUEMNDASFIMH-UHFFFAOYSA-N -1 3 371.422 0.646 50 70 FCIAHM CS(=O)(=O)N1CCN(C(=O)c2c[n-]c3c(F)cccc3c2=O)CC1 ZINC000218408834 488442622 /nfs/dbraw/zinc/44/26/22/488442622.db2.gz TVBSGPFKGHZZLG-UHFFFAOYSA-N -1 3 353.375 0.797 50 70 FCIAHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(c3cc(C)ccn3)CC2)co1 ZINC000159833941 488788082 /nfs/dbraw/zinc/78/80/82/488788082.db2.gz OVJUVUUVUUTFKF-UHFFFAOYSA-N -1 3 364.427 0.854 50 70 FCIAHM CN1CCN(c2ccc(C(=O)NCCc3nc(N)cc(=O)[n-]3)cc2)CC1 ZINC000218235084 523923619 /nfs/dbraw/zinc/92/36/19/523923619.db2.gz KHXJRNWAZDCQEU-UHFFFAOYSA-N -1 3 356.430 0.489 50 70 FCIAHM Cn1cc([C@H](NC(=O)c2cc(-n3cnnn3)ccc2[O-])C2CC(O)C2)cn1 ZINC000218016035 527313787 /nfs/dbraw/zinc/31/37/87/527313787.db2.gz LDMBXKHSHRGXHR-YYXKQKMLSA-N -1 3 369.385 0.343 50 70 FCIAHM Cc1[nH]c2cc(=O)[n-]n2c(=O)c1CCC(=O)N[C@H](CO)c1ccccc1 ZINC000218483550 488442831 /nfs/dbraw/zinc/44/28/31/488442831.db2.gz HYNILAZFVKPEPE-CQSZACIVSA-N -1 3 356.382 0.407 50 70 FCIAHM NC(=O)c1csc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCC2CC2)c1 ZINC000218774742 488443360 /nfs/dbraw/zinc/44/33/60/488443360.db2.gz UUQAGABGCCPZLG-VXGBXAGGSA-N -1 3 360.457 0.709 50 70 FCIAHM Cc1[nH]c2cc(=O)[n-]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1 ZINC000218484208 525420608 /nfs/dbraw/zinc/42/06/08/525420608.db2.gz LOCQTTOLJFLEKJ-AWEZNQCLSA-N -1 3 370.409 0.277 50 70 FCIAHM Nc1cc(=O)[n-]c(CCNC(=O)CCCc2nc(-c3cccnc3)no2)n1 ZINC000218421076 527459207 /nfs/dbraw/zinc/45/92/07/527459207.db2.gz OPSASBBBWFJEAU-UHFFFAOYSA-N -1 3 369.385 0.891 50 70 FCIAHM CC(C)Cc1cc(C(=O)N2CCN(CCn3cncn3)CC2)[n-]c(=O)n1 ZINC000218194857 488442754 /nfs/dbraw/zinc/44/27/54/488442754.db2.gz PYIPJFQKVXCPOB-UHFFFAOYSA-N -1 3 359.434 0.018 50 70 FCIAHM O=C(c1cc(-n2cnnn2)ccc1[O-])N1CCN(C2CCOCC2)CC1 ZINC000218240728 488442813 /nfs/dbraw/zinc/44/28/13/488442813.db2.gz QZGSLAGHNXBZKV-UHFFFAOYSA-N -1 3 358.402 0.305 50 70 FCIAHM Cn1cccc(C(=O)N[C@H](Cn2c([O-])coc2=O)c2ccccc2)c1=O ZINC000217980038 488442851 /nfs/dbraw/zinc/44/28/51/488442851.db2.gz XVLDITBHDCSGAO-CQSZACIVSA-N -1 3 355.350 0.835 50 70 FCIAHM COc1ccc2[n-]cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(=O)c2c1 ZINC000218340560 488442938 /nfs/dbraw/zinc/44/29/38/488442938.db2.gz MVWKTDZWFVPWAQ-UHFFFAOYSA-N -1 3 365.411 0.666 50 70 FCIAHM COc1ccc([C@H](NC(=O)Cc2cnc(C)[n-]c2=O)[C@H]2C[C@@H](O)C2)cn1 ZINC000218407614 525367759 /nfs/dbraw/zinc/36/77/59/525367759.db2.gz LJDUWPNCASYSEQ-JDFRZJQESA-N -1 3 358.398 0.653 50 70 FCIAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N[C@@H]1CCOC[C@H]1OCc1ccccc1 ZINC000218071814 527200630 /nfs/dbraw/zinc/20/06/30/527200630.db2.gz QVRXSZSFWKYKHL-HUUCEWRRSA-N -1 3 359.382 0.096 50 70 FCIAHM COc1ccc([C@@H](NC(=O)Cc2cnc(C)[n-]c2=O)[C@H]2C[C@@H](O)C2)cn1 ZINC000218407528 525194575 /nfs/dbraw/zinc/19/45/75/525194575.db2.gz LJDUWPNCASYSEQ-SUYBPPKGSA-N -1 3 358.398 0.653 50 70 FCIAHM COc1ccc(CN2CCN(C(=O)c3cnc(C)[n-]c3=O)CC2=O)cc1 ZINC000218303713 488442707 /nfs/dbraw/zinc/44/27/07/488442707.db2.gz LOGLBXZRLHZYAG-UHFFFAOYSA-N -1 3 356.382 0.572 50 70 FCIAHM COc1nc2ccccc2nc1CCC(=O)NCc1c[nH]c(=O)[n-]c1=O ZINC000218517869 524990706 /nfs/dbraw/zinc/99/07/06/524990706.db2.gz FIPGWLGSUXCDOR-UHFFFAOYSA-N -1 3 355.354 0.264 50 70 FCIAHM