smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409342512 1072448645 /nfs/dbraw/zinc/44/86/45/1072448645.db2.gz FLXOZRKIDOBOHD-KHPPLWFESA-N -2 1 538.354 5.860 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409338971 1072479807 /nfs/dbraw/zinc/47/98/07/1072479807.db2.gz COWLIWFWJFEMOV-ZZXKWVIFSA-N -2 1 557.184 6.013 40 5 KKBBML O=C([O-])c1cc(NC(=O)c2cc(Sc3ccccc3[N+](=O)[O-])c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000016525381 553567169 /nfs/dbraw/zinc/56/71/69/553567169.db2.gz LJNZTNAJQOXXLY-UHFFFAOYSA-N -2 1 504.476 5.254 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409345818 1070877059 /nfs/dbraw/zinc/87/70/59/1070877059.db2.gz KARZTWCTWCACLD-UTCJRWHESA-N -2 1 604.184 5.856 40 5 KKBBML Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000108423151 1069718532 /nfs/dbraw/zinc/71/85/32/1069718532.db2.gz RBBLUODDHRQDTK-UHFFFAOYSA-N -2 1 576.407 5.643 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409340243 1072467403 /nfs/dbraw/zinc/46/74/03/1072467403.db2.gz STLPSDDDXDTMOH-WAYWQWQTSA-N -2 1 557.582 5.724 40 5 KKBBML Cc1c2cc3[nH]c(cc4[nH]c(cc5cc(CCC(=O)[O-])c(cc(n2)c1CCC(=O)[O-])n5)c([C@@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000584578189 1071295556 /nfs/dbraw/zinc/29/55/56/1071295556.db2.gz RJYMQKIWJJWLPU-RTBURBONSA-N -2 1 584.673 5.936 40 5 KKBBML Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1[C@@H](C)O)c(C)c5[C@@H](C)O)cc4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000584578189 1071295577 /nfs/dbraw/zinc/29/55/77/1071295577.db2.gz RJYMQKIWJJWLPU-RTBURBONSA-N -2 1 584.673 5.936 40 5 KKBBML CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C=O)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@H]3C ZINC000008616232 553102513 /nfs/dbraw/zinc/10/25/13/553102513.db2.gz DPFLYVRCWCMRIH-SDFBSAGKSA-N -2 1 606.679 6.432 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409345879 1070877521 /nfs/dbraw/zinc/87/75/21/1070877521.db2.gz MAHGOFZKWSGTKH-UTCJRWHESA-N -2 1 557.582 5.724 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccccc1Cl ZINC000409346838 1072411223 /nfs/dbraw/zinc/41/12/23/1072411223.db2.gz ORDOEJWVJZRKPG-FPLPWBNLSA-N -2 1 522.739 5.360 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409346547 1072414459 /nfs/dbraw/zinc/41/44/59/1072414459.db2.gz LIPWZYWPQBAKIE-RJRFIUFISA-N -2 1 592.027 6.377 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409329085 1072388070 /nfs/dbraw/zinc/38/80/70/1072388070.db2.gz CMFCTWVIURWPHX-XQRVVYSFSA-N -2 1 557.184 6.013 40 5 KKBBML COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1cccc2ccccc21 ZINC000102577365 554971821 /nfs/dbraw/zinc/97/18/21/554971821.db2.gz WRGGASCFKVJOFP-KTKRTIGZSA-N -2 1 524.327 5.057 40 5 KKBBML Cc1c2cc3[nH]c(cc4[nH]c(cc5cc(CCC(=O)[O-])c(cc(n2)c1CCC(=O)[O-])n5)c([C@@H](C)O)c4C)c([C@H](C)O)c3C ZINC000584578182 1071295306 /nfs/dbraw/zinc/29/53/06/1071295306.db2.gz RJYMQKIWJJWLPU-MOPGFXCFSA-N -2 1 584.673 5.936 40 5 KKBBML Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1[C@H](C)O)c(C)c5[C@@H](C)O)cc4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000584578182 1071295317 /nfs/dbraw/zinc/29/53/17/1071295317.db2.gz RJYMQKIWJJWLPU-MOPGFXCFSA-N -2 1 584.673 5.936 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(I)c1OCc1ccccc1Cl ZINC000409331800 1072366081 /nfs/dbraw/zinc/36/60/81/1072366081.db2.gz NYFOYPBSMMCOMV-FPLPWBNLSA-N -2 1 569.739 5.202 40 5 KKBBML Cc1c2cc3[nH]c(cc4[nH]c(cc5cc(CCC(=O)[O-])c(cc(n2)c1CCC(=O)[O-])n5)c([C@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000584578188 1071295348 /nfs/dbraw/zinc/29/53/48/1071295348.db2.gz RJYMQKIWJJWLPU-RBUKOAKNSA-N -2 1 584.673 5.936 40 5 KKBBML Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1[C@@H](C)O)c(C)c5[C@H](C)O)cc4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000584578188 1071295360 /nfs/dbraw/zinc/29/53/60/1071295360.db2.gz RJYMQKIWJJWLPU-RBUKOAKNSA-N -2 1 584.673 5.936 40 5 KKBBML COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000102577369 554971771 /nfs/dbraw/zinc/97/17/71/554971771.db2.gz HHTFFABPOIYIKV-DJWKRKHSSA-N -2 1 543.157 5.211 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409346636 1070863415 /nfs/dbraw/zinc/86/34/15/1070863415.db2.gz NUZQTCVCYQJUGJ-UTCJRWHESA-N -2 1 541.127 5.210 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(I)c1OCc1cccc2ccccc21 ZINC000409333386 1072353323 /nfs/dbraw/zinc/35/33/23/1072353323.db2.gz SEPIKDOETKWKTN-KHPPLWFESA-N -2 1 585.354 5.702 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409341226 1072460990 /nfs/dbraw/zinc/46/09/90/1072460990.db2.gz AIPXEWDLXICERK-YVMONPNESA-N -2 1 522.739 5.360 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409351164 1072538997 /nfs/dbraw/zinc/53/89/97/1072538997.db2.gz ZWORTXXEMSISID-YVMONPNESA-N -2 1 569.739 5.202 40 5 KKBBML O=c1[n-]c(C=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409350494 1072542104 /nfs/dbraw/zinc/54/21/04/1072542104.db2.gz RTHXBWPGLXJSHV-KXFIGUGUSA-N -2 1 543.208 5.448 40 5 KKBBML Cc1c2cc3[nH]c(cc4[nH]c(cc5cc(CCC(=O)[O-])c(cc(n2)c1CCC(=O)[O-])n5)c([C@H](C)O)c4C)c([C@H](C)O)c3C ZINC000584578187 1071295692 /nfs/dbraw/zinc/29/56/92/1071295692.db2.gz RJYMQKIWJJWLPU-OALUTQOASA-N -2 1 584.673 5.936 40 5 KKBBML Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1[C@H](C)O)c(C)c5[C@H](C)O)cc4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000584578187 1071295700 /nfs/dbraw/zinc/29/57/00/1071295700.db2.gz RJYMQKIWJJWLPU-OALUTQOASA-N -2 1 584.673 5.936 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)c(OCc3ccccc3F)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409332336 1072362990 /nfs/dbraw/zinc/36/29/90/1072362990.db2.gz QTHKIMHEOBQYCK-WAYWQWQTSA-N -2 1 541.127 5.210 40 5 KKBBML O=c1[n-]c(C=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409339624 1072474641 /nfs/dbraw/zinc/47/46/41/1072474641.db2.gz XFXCJEXAZLZGRS-KXFIGUGUSA-N -2 1 513.131 5.615 40 5 KKBBML CCCCP(=O)(CCCC)COc1c2cccc1sc1cccc(sc3cccc(sc4cccc(s2)c4[O-])c3O)c1[O-] ZINC000409421855 1069813765 /nfs/dbraw/zinc/81/37/65/1069813765.db2.gz CLGNUQZGBXNJIW-UHFFFAOYSA-N -2 1 670.880 11.773 40 5 KKBBML COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409331256 1070834898 /nfs/dbraw/zinc/83/48/98/1070834898.db2.gz NCSDJCUDWPQDLG-DAXSKMNVSA-N -2 1 553.163 5.079 40 5 KKBBML O=c1[n-]c(C=Cc2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-] ZINC000409338516 1072483702 /nfs/dbraw/zinc/48/37/02/1072483702.db2.gz LFINHFWKQXUZOO-BHQIHCQQSA-N -2 1 543.208 5.448 40 5 KKBBML O=C([O-])c1cc(NC(=O)c2cc(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000016525380 553567207 /nfs/dbraw/zinc/56/72/07/553567207.db2.gz WSPGHCOYAMRVHP-UHFFFAOYSA-N -2 1 504.476 5.254 40 5 KKBBML CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(I)c1OCc1ccc(I)cc1 ZINC000408605082 572274318 /nfs/dbraw/zinc/27/43/18/572274318.db2.gz KOMATYBMCOMBKO-VMPITWQZSA-N -2 1 661.190 5.153 40 5 KKBBML