smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC([C@@H]4CCCO4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001472760494 1069407826 /nfs/dbraw/zinc/40/78/26/1069407826.db2.gz ZYLVFOSSYKAYDT-QHCPKHFHSA-N -1 3 459.568 4.408 20 5 JIBDHM COc1cc(C(=O)[N-]c2c(SC)cnn2-c2ccccc2)c([N+](=O)[O-])cc1OC(F)F ZINC001355809003 1067584920 /nfs/dbraw/zinc/58/49/20/1067584920.db2.gz YFNJLHKYLZGSMX-UHFFFAOYSA-N -1 3 450.423 4.365 20 5 JIBDHM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(C)ccc3[N+](=O)[O-])s2)c(C)c1 ZINC001348934163 1066791563 /nfs/dbraw/zinc/79/15/63/1066791563.db2.gz VVXQINCDPCFTIB-UHFFFAOYSA-N -1 3 457.537 4.355 20 5 JIBDHM CCOc1cc([N-]C(=O)c2cccc([N+](=O)[O-])c2Br)c([N+](=O)[O-])cc1OCC ZINC001349073621 1066804400 /nfs/dbraw/zinc/80/44/00/1066804400.db2.gz MKQRHMRXBUCGNM-UHFFFAOYSA-N -1 3 454.233 4.315 20 5 JIBDHM CN(C)[C@@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC001475041223 1067320535 /nfs/dbraw/zinc/32/05/35/1067320535.db2.gz YQSPWNNFINKCEK-HNNXBMFYSA-N -1 3 452.747 4.136 20 5 JIBDHM CS(=O)(=O)c1ccc([N-]C(=O)c2sc(Br)cc2[N+](=O)[O-])cc1C(F)F ZINC001357587873 1067874521 /nfs/dbraw/zinc/87/45/21/1067874521.db2.gz WCFBYICFZDLCEH-UHFFFAOYSA-N -1 3 455.258 4.012 20 5 JIBDHM Cc1cc(C(F)(F)C(=O)[N-][C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cnc1Cl ZINC001353234146 1067938043 /nfs/dbraw/zinc/93/80/43/1067938043.db2.gz XGNXQKCJBLNJOW-HNNXBMFYSA-N -1 3 455.845 4.243 20 5 JIBDHM O=C([N-]c1n[nH]c(-c2ccccc2Br)n1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC001356108678 1067661579 /nfs/dbraw/zinc/66/15/79/1067661579.db2.gz KKJAAXDYOSIGLR-UHFFFAOYSA-N -1 3 456.178 4.414 20 5 JIBDHM CCOc1cc([N-]C(=O)c2cn3c(Br)cnc3s2)c([N+](=O)[O-])cc1OCC ZINC001353840949 1068649951 /nfs/dbraw/zinc/64/99/51/1068649951.db2.gz FRZWJZQTBMDKSF-UHFFFAOYSA-N -1 3 455.290 4.116 20 5 JIBDHM Cc1cc([N+](=O)[O-])c(C(=O)[N-]c2ncn(Cc3ccc(Br)cc3)n2)cc1Cl ZINC001357995094 1067975132 /nfs/dbraw/zinc/97/51/32/1067975132.db2.gz BVCPPRYCDHTNIO-UHFFFAOYSA-N -1 3 450.680 4.211 20 5 JIBDHM Cc1cc(C(F)(F)C(=O)[N-][C@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cnc1Cl ZINC001353234147 1067937574 /nfs/dbraw/zinc/93/75/74/1067937574.db2.gz XGNXQKCJBLNJOW-OAHLLOKOSA-N -1 3 455.845 4.243 20 5 JIBDHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2[N+](=O)[O-])cc1 ZINC001358187437 1068039891 /nfs/dbraw/zinc/03/98/91/1068039891.db2.gz QMSWCKBZLMPFEU-UHFFFAOYSA-N -1 3 457.483 4.333 20 5 JIBDHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC001338251871 1066540750 /nfs/dbraw/zinc/54/07/50/1066540750.db2.gz AOPXLXODTSKQGC-UHFFFAOYSA-N -1 3 474.443 4.443 20 5 JIBDHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC001338251871 1066540764 /nfs/dbraw/zinc/54/07/64/1066540764.db2.gz AOPXLXODTSKQGC-UHFFFAOYSA-N -1 3 474.443 4.443 20 5 JIBDHM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC001356002818 1067629001 /nfs/dbraw/zinc/62/90/01/1067629001.db2.gz YISPXCHCVAFYDF-UHFFFAOYSA-N -1 3 455.286 4.359 20 5 JIBDHM CCc1nc(C(=O)[N-]c2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)nn1-c1c(Cl)cccc1Cl ZINC000490374842 1067914265 /nfs/dbraw/zinc/91/42/65/1067914265.db2.gz ZKODRSPJTPBGKW-UHFFFAOYSA-N -1 3 473.280 4.082 20 5 JIBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC([C@H]4CCCO4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001472760493 1069407770 /nfs/dbraw/zinc/40/77/70/1069407770.db2.gz ZYLVFOSSYKAYDT-HSZRJFAPSA-N -1 3 459.568 4.408 20 5 JIBDHM Cc1cc(-c2csc([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])n2)c(C)n1CCc1ccccc1 ZINC001350586225 1066975410 /nfs/dbraw/zinc/97/54/10/1066975410.db2.gz HNXXPOJTKSTDKZ-UHFFFAOYSA-N -1 3 450.524 4.365 20 5 JIBDHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000517881653 1068299924 /nfs/dbraw/zinc/29/99/24/1068299924.db2.gz RWEFMPPJUTWGCG-UHFFFAOYSA-N -1 3 495.492 4.486 20 5 JIBDHM CN(C)[C@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC001475041225 1067320272 /nfs/dbraw/zinc/32/02/72/1067320272.db2.gz YQSPWNNFINKCEK-OAHLLOKOSA-N -1 3 452.747 4.136 20 5 JIBDHM O=C([N-]c1cc2c(cc1[N+](=O)[O-])OCCCO2)c1nn(-c2ccccc2F)cc1Br ZINC001317859143 1066738024 /nfs/dbraw/zinc/73/80/24/1066738024.db2.gz DOQNJJGATNKIRE-UHFFFAOYSA-N -1 3 477.246 4.096 20 5 JIBDHM O=C([N-]c1nnc(-c2cc(Br)ccc2F)s1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000500837329 1067326044 /nfs/dbraw/zinc/32/60/44/1067326044.db2.gz MKBCCTZKWCGRSP-UHFFFAOYSA-N -1 3 463.248 4.144 20 5 JIBDHM O=C(Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000499063033 1068216077 /nfs/dbraw/zinc/21/60/77/1068216077.db2.gz YOTWONGNUGMRSJ-UHFFFAOYSA-N -1 3 481.465 4.177 20 5 JIBDHM COc1c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cccc1[N+](=O)[O-] ZINC001355082586 1067370979 /nfs/dbraw/zinc/37/09/79/1067370979.db2.gz UIXGJKLIXNVIKD-UHFFFAOYSA-N -1 3 455.492 4.273 20 5 JIBDHM O=C([N-]c1nnc(C2CCCCC2)s1)c1cc(I)cc([N+](=O)[O-])c1 ZINC001356232542 1067701632 /nfs/dbraw/zinc/70/16/32/1067701632.db2.gz LLYBHUZPTNTHKM-UHFFFAOYSA-N -1 3 458.281 4.351 20 5 JIBDHM Cc1cc([N+](=O)[O-])c(C(=O)[N-]c2ncn(Cc3cccc(Br)c3)n2)cc1Cl ZINC001351730890 1067182054 /nfs/dbraw/zinc/18/20/54/1067182054.db2.gz SHXUPWCAFSVCDB-UHFFFAOYSA-N -1 3 450.680 4.211 20 5 JIBDHM