smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(C[N@@H+]2CC[C@H](c3cc(=O)[n-]c(C)n3)C2)c(OC)c1 ZINC000019526494 507177209 /nfs/dbraw/zinc/17/72/09/507177209.db2.gz JOODDRYUFZBHMY-INIZCTEOSA-N 0 3 370.497 2.923 40 10 FFCBHN CCN(CC)c1ccc(C[N@H+]2CC[C@H](c3cc(=O)[n-]c(C)n3)C2)c(OC)c1 ZINC000019526494 507177212 /nfs/dbraw/zinc/17/72/12/507177212.db2.gz JOODDRYUFZBHMY-INIZCTEOSA-N 0 3 370.497 2.923 40 10 FFCBHN O=c1cc([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[n-]1 ZINC000072392885 507782091 /nfs/dbraw/zinc/78/20/91/507782091.db2.gz YYWCRZHQLXLBPN-MRXNPFEDSA-N 0 3 362.433 2.917 40 10 FFCBHN O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[n-]1 ZINC000072392885 507782092 /nfs/dbraw/zinc/78/20/92/507782092.db2.gz YYWCRZHQLXLBPN-MRXNPFEDSA-N 0 3 362.433 2.917 40 10 FFCBHN Cc1nccn1CC1(O)CCN(Cc2ccc(N3CCCC3)cc2)CC1 ZINC000019287973 507163062 /nfs/dbraw/zinc/16/30/62/507163062.db2.gz HRAGXZOHSIUQET-UHFFFAOYSA-N 0 3 354.498 2.819 40 10 FFCBHN CN1CCCc2cc(CN3CC[C@H](C(=O)Nc4ccccn4)C3)ccc21 ZINC000072344565 136144720 /nfs/dbraw/zinc/14/47/20/136144720.db2.gz IBSVFBIYPXVLKZ-SFHVURJKSA-N 0 3 350.466 2.925 40 10 FFCBHN COc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c([O-])c1 ZINC000019551850 211230776 /nfs/dbraw/zinc/23/07/76/211230776.db2.gz SIKMPUUPCNCOKR-APWZRJJASA-N 0 3 362.376 2.789 40 10 FFCBHN CC(C)N(C)S(=O)(=O)c1ccc(CNCc2ccc3c(c2)CCO3)cc1 ZINC000067977151 507074419 /nfs/dbraw/zinc/07/44/19/507074419.db2.gz ABHQUODUPMUIEO-UHFFFAOYSA-N 0 3 374.506 2.940 40 10 FFCBHN CCOCc1cc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)ccc1OC ZINC000012366585 219986006 /nfs/dbraw/zinc/98/60/06/219986006.db2.gz XDIJONXSQHFVOU-VQIMIIECSA-N 0 3 360.454 2.875 40 10 FFCBHN Cc1nc([C@H]2CC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[n-]1 ZINC000019285234 220243556 /nfs/dbraw/zinc/24/35/56/220243556.db2.gz MLFPYCIYWNITSI-INIZCTEOSA-N 0 3 356.445 2.807 40 10 FFCBHN Cc1nc([C@H]2CC[N@@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[n-]1 ZINC000019285234 220243558 /nfs/dbraw/zinc/24/35/58/220243558.db2.gz MLFPYCIYWNITSI-INIZCTEOSA-N 0 3 356.445 2.807 40 10 FFCBHN COc1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4cccnc4)o3)C2)c([O-])c1 ZINC000049169670 221020099 /nfs/dbraw/zinc/02/00/99/221020099.db2.gz IJUCWBNGPYICHM-HNNXBMFYSA-N 0 3 352.394 2.835 40 10 biogenic,in-vitro FFCBHN COc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4cccnc4)o3)C2)c([O-])c1 ZINC000049169670 221020101 /nfs/dbraw/zinc/02/01/01/221020101.db2.gz IJUCWBNGPYICHM-HNNXBMFYSA-N 0 3 352.394 2.835 40 10 biogenic,in-vitro FFCBHN O[C@@]1(c2ccccc2)CCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000019369761 507170345 /nfs/dbraw/zinc/17/03/45/507170345.db2.gz JNPUGNYWFWNLIW-NRFANRHFSA-N 0 3 356.441 2.756 40 10 FFCBHN COc1ccc([O-])c(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c1 ZINC000019551719 220271375 /nfs/dbraw/zinc/27/13/75/220271375.db2.gz RTYADLMVDJSOCA-APWZRJJASA-N 0 3 362.376 2.789 40 10 FFCBHN Cc1cc(N2CCCC2)ccc1C[N@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019570629 507180957 /nfs/dbraw/zinc/18/09/57/507180957.db2.gz HBOVRNSZXBBDEQ-SFHVURJKSA-N 0 3 352.482 2.976 40 10 FFCBHN Cc1cc(N2CCCC2)ccc1C[N@@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019570629 507180961 /nfs/dbraw/zinc/18/09/61/507180961.db2.gz HBOVRNSZXBBDEQ-SFHVURJKSA-N 0 3 352.482 2.976 40 10 FFCBHN COc1cccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c1[O-] ZINC000019567238 507180922 /nfs/dbraw/zinc/18/09/22/507180922.db2.gz MYBAVOXDCLTNCU-QAPCUYQASA-N 0 3 362.376 2.789 40 10 FFCBHN Cc1nc([C@@H]2CC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[n-]1 ZINC000019285233 507162328 /nfs/dbraw/zinc/16/23/28/507162328.db2.gz MLFPYCIYWNITSI-MRXNPFEDSA-N 0 3 356.445 2.807 40 10 FFCBHN Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[n-]1 ZINC000019285233 507162337 /nfs/dbraw/zinc/16/23/37/507162337.db2.gz MLFPYCIYWNITSI-MRXNPFEDSA-N 0 3 356.445 2.807 40 10 FFCBHN O=c1cc([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[n-]1 ZINC000072392884 507782250 /nfs/dbraw/zinc/78/22/50/507782250.db2.gz YYWCRZHQLXLBPN-INIZCTEOSA-N 0 3 362.433 2.917 40 10 FFCBHN O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[n-]1 ZINC000072392884 507782254 /nfs/dbraw/zinc/78/22/54/507782254.db2.gz YYWCRZHQLXLBPN-INIZCTEOSA-N 0 3 362.433 2.917 40 10 FFCBHN Cc1cnc(-c2nc(C3CC[NH+](Cc4ccccc4[O-])CC3)no2)cn1 ZINC000012337352 506851941 /nfs/dbraw/zinc/85/19/41/506851941.db2.gz QJWGZZZDYITJPS-UHFFFAOYSA-N 0 3 351.410 2.920 40 10 FFCBHN O[C@]1(c2ccccc2)CCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000019369762 507169750 /nfs/dbraw/zinc/16/97/50/507169750.db2.gz JNPUGNYWFWNLIW-OAQYLSRUSA-N 0 3 356.441 2.756 40 10 FFCBHN O=c1cc([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[n-]1 ZINC000072393042 507782070 /nfs/dbraw/zinc/78/20/70/507782070.db2.gz MMDWJAQVPLMIKE-INIZCTEOSA-N 0 3 362.433 2.917 40 10 FFCBHN O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[n-]1 ZINC000072393042 507782071 /nfs/dbraw/zinc/78/20/71/507782071.db2.gz MMDWJAQVPLMIKE-INIZCTEOSA-N 0 3 362.433 2.917 40 10 FFCBHN CCN(CC)c1ccc(C[N@@H+]2CC[C@@H](c3cc(=O)[n-]c(C)n3)C2)c(OC)c1 ZINC000019526493 220268360 /nfs/dbraw/zinc/26/83/60/220268360.db2.gz JOODDRYUFZBHMY-MRXNPFEDSA-N 0 3 370.497 2.923 40 10 FFCBHN CCN(CC)c1ccc(C[N@H+]2CC[C@@H](c3cc(=O)[n-]c(C)n3)C2)c(OC)c1 ZINC000019526493 220268365 /nfs/dbraw/zinc/26/83/65/220268365.db2.gz JOODDRYUFZBHMY-MRXNPFEDSA-N 0 3 370.497 2.923 40 10 FFCBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2cncn2C)cc1 ZINC000019291814 220247360 /nfs/dbraw/zinc/24/73/60/220247360.db2.gz QANCWNNKSKXSEU-UHFFFAOYSA-N 0 3 352.486 2.775 40 10 FFCBHN O=c1cc([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[n-]1 ZINC000072393043 507782044 /nfs/dbraw/zinc/78/20/44/507782044.db2.gz MMDWJAQVPLMIKE-MRXNPFEDSA-N 0 3 362.433 2.917 40 10 FFCBHN O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[n-]1 ZINC000072393043 507782047 /nfs/dbraw/zinc/78/20/47/507782047.db2.gz MMDWJAQVPLMIKE-MRXNPFEDSA-N 0 3 362.433 2.917 40 10 FFCBHN Cc1cc(N2CCCC2)ccc1C[N@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019570626 220272945 /nfs/dbraw/zinc/27/29/45/220272945.db2.gz HBOVRNSZXBBDEQ-GOSISDBHSA-N 0 3 352.482 2.976 40 10 FFCBHN Cc1cc(N2CCCC2)ccc1C[N@@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019570626 220272948 /nfs/dbraw/zinc/27/29/48/220272948.db2.gz HBOVRNSZXBBDEQ-GOSISDBHSA-N 0 3 352.482 2.976 40 10 FFCBHN