smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc[n-]c(=NNC(=O)C[C@@H](Cc2ccccc2)NC(=O)[O-])n1 ZINC000829650126 603465932 /nfs/dbraw/zinc/46/59/32/603465932.db2.gz PBFKXXKOYHWYBK-GFCCVEGCSA-N -2 3 345.359 1.197 20 50 EDGDHL CC(C)C[C@@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccccc1F ZINC000824196112 603662457 /nfs/dbraw/zinc/66/24/57/603662457.db2.gz HAFSWSNLEDOKNC-JTQLQIEISA-N -2 3 340.355 1.452 20 50 EDGDHL Cc1cc(C)[n-]c(=NNC(=O)NC[C@@H](NC(=O)[O-])c2ccccc2)n1 ZINC000830025863 603885893 /nfs/dbraw/zinc/88/58/93/603885893.db2.gz RIPJLGRABMQCOF-CYBMUJFWSA-N -2 3 344.375 1.728 20 50 EDGDHL CCCC[C@@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccccc1F ZINC000826795710 603889446 /nfs/dbraw/zinc/88/94/46/603889446.db2.gz RBGFTDPDOCHDME-JTQLQIEISA-N -2 3 340.355 1.596 20 50 EDGDHL O=C([O-])NC1(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000832175819 604421219 /nfs/dbraw/zinc/42/12/19/604421219.db2.gz NYZAABGOUMDQAX-UHFFFAOYSA-N -2 3 332.143 1.555 20 50 EDGDHL O=C([O-])N1CCC(NC(=O)NN=Cc2c([O-])cccc2Cl)CC1 ZINC000834045258 606053771 /nfs/dbraw/zinc/05/37/71/606053771.db2.gz NMHSPRKNBICLJB-UHFFFAOYSA-N -2 3 340.767 1.821 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)[C@@H]2c3ccccc3CCN2C(=O)[O-])n1 ZINC000829649756 605626046 /nfs/dbraw/zinc/62/60/46/605626046.db2.gz KWCSREOEVUMAIL-ZDUSSCGKSA-N -2 3 343.343 1.206 20 50 EDGDHL O=C([O-])NC[C@@H]1CCC[C@@H]1NC(=O)NN=c1cncc(Cl)[n-]1 ZINC000832476688 604182728 /nfs/dbraw/zinc/18/27/28/604182728.db2.gz XWKWNLNLNXYDIV-YUMQZZPRSA-N -2 3 328.760 1.192 20 50 EDGDHL CC(C)C[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000824299459 605567643 /nfs/dbraw/zinc/56/76/43/605567643.db2.gz JVZNGBBNCIUMPA-AWEZNQCLSA-N -2 3 344.371 1.678 20 50 EDGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1cc(-c2ccccn2)ccc1Cl ZINC000834203592 605459096 /nfs/dbraw/zinc/45/90/96/605459096.db2.gz UKRKMUNNZPTMDK-UHFFFAOYSA-N -2 3 348.746 1.431 20 50 EDGDHL O=C([O-])N[N-]C(=O)c1cc(I)c(F)cc1F ZINC000832748481 605603953 /nfs/dbraw/zinc/60/39/53/605603953.db2.gz MFACRERKMJJZQW-UHFFFAOYSA-N -2 3 342.039 1.482 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)c1ccc(CNC(=O)[O-])cc1 ZINC000833909921 605926388 /nfs/dbraw/zinc/92/63/88/605926388.db2.gz GISJNGYLZNGHLX-UHFFFAOYSA-N -2 3 328.328 1.232 20 50 EDGDHL CC(C)C[C@H](CNC(=O)[O-])NC(=O)NNC(=O)c1ccccc1[O-] ZINC000824204482 603663372 /nfs/dbraw/zinc/66/33/72/603663372.db2.gz SAVOIDMRYMKEJF-SNVBAGLBSA-N -2 3 338.364 1.019 20 50 EDGDHL O=C([O-])NN=C([O-])NCCOc1ncc(C(F)(F)F)cc1Cl ZINC000832748075 604159726 /nfs/dbraw/zinc/15/97/26/604159726.db2.gz DJXGTGFLRCIXAZ-UHFFFAOYSA-N -2 3 342.661 1.614 20 50 EDGDHL C[C@@H](CC(=O)NNC(=O)c1ccccc1[O-])C1CCN(C(=O)[O-])CC1 ZINC000824671260 604823799 /nfs/dbraw/zinc/82/37/99/604823799.db2.gz FIFXLFYMCUQOHF-NSHDSACASA-N -2 3 349.387 1.569 20 50 EDGDHL O=C([O-])NCCC(=O)N[N-]C(=O)c1cc(Cl)sc1Cl ZINC000834226783 605841641 /nfs/dbraw/zinc/84/16/41/605841641.db2.gz BNTDKXWPENZNKD-UHFFFAOYSA-N -2 3 326.161 1.474 20 50 EDGDHL O=C([O-])c1c(F)cccc1S(=O)(=O)[N-][N-]C(=O)C1CCCC1 ZINC000833294564 601858868 /nfs/dbraw/zinc/85/88/68/601858868.db2.gz KIDWRJFIRFOMAV-UHFFFAOYSA-N -3 3 330.337 1.024 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)[C@H]2CCCCCC[C@H]2NC(=O)[O-])n1 ZINC000829651233 603954720 /nfs/dbraw/zinc/95/47/20/603954720.db2.gz YQXSNORYSZLQEI-WDEREUQCSA-N -2 3 337.380 1.535 20 50 EDGDHL O=C([O-])NC[C@H]1CCC[C@@H]1NC(=O)NN=c1cncc(Cl)[n-]1 ZINC000832476687 604182690 /nfs/dbraw/zinc/18/26/90/604182690.db2.gz XWKWNLNLNXYDIV-SFYZADRCSA-N -2 3 328.760 1.192 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)C[C@H](C)[C@H]2CCCN(C(=O)[O-])C2)n1 ZINC000829649591 604303088 /nfs/dbraw/zinc/30/30/88/604303088.db2.gz JTGJOIGKLSQAFR-QWRGUYRKSA-N -2 3 337.380 1.345 20 50 EDGDHL O=C([O-])Nc1cccc(CC(=O)NNC(=O)c2ccccc2[O-])c1 ZINC000834267106 605804241 /nfs/dbraw/zinc/80/42/41/605804241.db2.gz PXQKSBNDTJAXCA-UHFFFAOYSA-N -2 3 329.312 1.486 20 50 EDGDHL O=C(NNc1ccc(-c2nn[n-]n2)cc1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000826447267 607463836 /nfs/dbraw/zinc/46/38/36/607463836.db2.gz XINAUPPESMNYKP-UHFFFAOYSA-N -2 3 341.287 1.237 20 50 EDGDHL O=C([O-])N1CCOC[C@H]1[C@@H]1CCCC1=NNC(=O)c1ccccc1[O-] ZINC000834045326 605738261 /nfs/dbraw/zinc/73/82/61/605738261.db2.gz OBDDPOUDDNFKPA-RISCZKNCSA-N -2 3 347.371 1.657 20 50 EDGDHL C[C@H](CC(=O)[O-])C(=O)N[N-]C(=O)c1ccc(F)cc1Br ZINC000827304623 602108573 /nfs/dbraw/zinc/10/85/73/602108573.db2.gz YNYGEUDWAXUEBZ-ZCFIWIBFSA-N -2 3 347.140 1.460 20 50 EDGDHL O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc2ccccc2n1)CC1CC1 ZINC000831463782 603210568 /nfs/dbraw/zinc/21/05/68/603210568.db2.gz BHJCVUWBLANLJZ-UHFFFAOYSA-N -2 3 342.355 1.386 20 50 EDGDHL COc1cc(C)[n-]c(=NNC(=O)c2ccc(NC(=O)[O-])cc2[O-])n1 ZINC000829101996 604004423 /nfs/dbraw/zinc/00/44/23/604004423.db2.gz QNDJLGHJXGNQAK-UHFFFAOYSA-N -3 3 333.304 1.346 20 50 EDGDHL CC(=NNC(=O)NCC(=O)[O-])c1ccc(Br)cc1[O-] ZINC000833384038 605593287 /nfs/dbraw/zinc/59/32/87/605593287.db2.gz AFNHWVABADIIEE-UHFFFAOYSA-N -2 3 330.138 1.263 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@@H]1CCCCCC[C@@H]1NC(=O)[O-] ZINC000833909924 605926053 /nfs/dbraw/zinc/92/60/53/605926053.db2.gz GJMMJYXCXXGUJC-OLZOCXBDSA-N -2 3 348.403 1.758 20 50 EDGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nnn[n-]2)[nH]1 ZINC000826449896 608181338 /nfs/dbraw/zinc/18/13/38/608181338.db2.gz NUYQJGDUPKSYQG-UHFFFAOYSA-N -2 3 344.282 1.427 20 50 EDGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nn[n-]n2)[nH]1 ZINC000826449896 608181339 /nfs/dbraw/zinc/18/13/39/608181339.db2.gz NUYQJGDUPKSYQG-UHFFFAOYSA-N -2 3 344.282 1.427 20 50 EDGDHL O=C([O-])NCCC(=O)N[N-]C(=O)c1ccc2ccc(Cl)cc2n1 ZINC000834228185 605843256 /nfs/dbraw/zinc/84/32/56/605843256.db2.gz DGCBEPQYRZEGFD-UHFFFAOYSA-N -2 3 336.735 1.307 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)C[C@H](NC(=O)[O-])c1ccccc1 ZINC000833911486 605927051 /nfs/dbraw/zinc/92/70/51/605927051.db2.gz VZJMGTIHTJVRAM-ZDUSSCGKSA-N -2 3 342.355 1.550 20 50 EDGDHL CC[C@H](Oc1ccccc1C(C)C)C(=O)N[N-]C(=O)c1cn[n-]n1 ZINC000106024600 595054550 /nfs/dbraw/zinc/05/45/50/595054550.db2.gz CMWQTKQQZLCAPP-ZDUSSCGKSA-N -2 3 331.376 1.547 20 50 EDGDHL O=C(CSc1ccc(-c2nn[n-]n2)cc1)NN=c1ncc(F)c[n-]1 ZINC000826421277 608038276 /nfs/dbraw/zinc/03/82/76/608038276.db2.gz ZZJXZVXLTDQLNJ-UHFFFAOYSA-N -2 3 346.351 1.031 20 50 EDGDHL Cc1ccc(C(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2C)o1 ZINC000826281981 607702523 /nfs/dbraw/zinc/70/25/23/607702523.db2.gz RZYYEDTUWPVYSR-UHFFFAOYSA-N -2 3 326.316 1.151 20 50 EDGDHL Cc1ccc(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2C)o1 ZINC000826281981 607702525 /nfs/dbraw/zinc/70/25/25/607702525.db2.gz RZYYEDTUWPVYSR-UHFFFAOYSA-N -2 3 326.316 1.151 20 50 EDGDHL C[C@H](NC(=O)[O-])c1ccc(CNC(=O)NN=c2cccn[n-]2)cc1 ZINC000825388321 604440483 /nfs/dbraw/zinc/44/04/83/604440483.db2.gz DNRCFYSAEUSWSJ-JTQLQIEISA-N -2 3 330.348 1.632 20 50 EDGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(C(F)(F)F)cc1Cl ZINC000834203048 605445306 /nfs/dbraw/zinc/44/53/06/605445306.db2.gz GBOROKRHNRJNJD-UHFFFAOYSA-N -2 3 339.657 1.387 20 50 EDGDHL CC(C)(C)[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000823850098 605568035 /nfs/dbraw/zinc/56/80/35/605568035.db2.gz LUFZPQVMALLIIL-CYBMUJFWSA-N -2 3 344.371 1.678 20 50 EDGDHL O=C([O-])NCCC(=O)NN=Cc1cc(Br)ccc1[O-] ZINC000834227454 605752353 /nfs/dbraw/zinc/75/23/53/605752353.db2.gz DZVUQVFWOOSSFW-UHFFFAOYSA-N -2 3 330.138 1.263 20 50 EDGDHL CCCN(CCNC(=O)N[N-]C(=O)c1ccccc1F)C(=O)[O-] ZINC000833855454 605999066 /nfs/dbraw/zinc/99/90/66/605999066.db2.gz WRDXDFZKXQDLIN-UHFFFAOYSA-N -2 3 326.328 1.160 20 50 EDGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H](C)[C@H](NC(=O)[O-])c1ccccc1 ZINC000830679367 602882673 /nfs/dbraw/zinc/88/26/73/602882673.db2.gz VDAIZFQYBYBDQL-RNCFNFMXSA-N -2 3 345.359 1.124 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)C[C@@H](C)C2CCN(C(=O)[O-])CC2)n1 ZINC000829648783 604699179 /nfs/dbraw/zinc/69/91/79/604699179.db2.gz BJCLRZQBXIEQPU-SNVBAGLBSA-N -2 3 337.380 1.345 20 50 EDGDHL O=C([O-])c1cc(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)ccn1 ZINC000833149293 601248425 /nfs/dbraw/zinc/24/84/25/601248425.db2.gz LTZQRLUSDRGBRS-UHFFFAOYSA-N -2 3 336.307 1.403 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)C[C@H](C)[C@H]1CCCN(C(=O)[O-])C1 ZINC000833911142 605927012 /nfs/dbraw/zinc/92/70/12/605927012.db2.gz UGUILJDJHSQNFQ-STQMWFEESA-N -2 3 348.403 1.567 20 50 EDGDHL CCc1[nH]c(C(=O)NNC(=O)c2ccccc2[O-])c(C)c1C(=O)[O-] ZINC000830196874 604563781 /nfs/dbraw/zinc/56/37/81/604563781.db2.gz OLOQSHFWFYBGHD-UHFFFAOYSA-N -2 3 331.328 1.364 20 50 EDGDHL O=C([O-])N1CCOC[C@H]1[C@H]1CCCC1=NNC(=O)c1ccc([O-])cc1 ZINC000834045205 605738107 /nfs/dbraw/zinc/73/81/07/605738107.db2.gz MTMNETSEMWBJPF-ZFWWWQNUSA-N -2 3 347.371 1.657 20 50 EDGDHL Cc1cc(C(=O)[N-]NC(=O)CCCNC(=O)[O-])c(Cl)cc1F ZINC000833899056 605976983 /nfs/dbraw/zinc/97/69/83/605976983.db2.gz WMBIOYVPKNWYGG-UHFFFAOYSA-N -2 3 331.731 1.596 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)[C@H](C)[C@@H](NC(=O)[O-])c2ccccc2)n1 ZINC000829649856 603312268 /nfs/dbraw/zinc/31/22/68/603312268.db2.gz LTJGENQTQGJCHV-ZWNOBZJWSA-N -2 3 345.359 1.573 20 50 EDGDHL Cc1cc(C)[n-]c(=NNC(=O)NC[C@H](NC(=O)[O-])c2ccccc2)n1 ZINC000830025864 603886058 /nfs/dbraw/zinc/88/60/58/603886058.db2.gz RIPJLGRABMQCOF-ZDUSSCGKSA-N -2 3 344.375 1.728 20 50 EDGDHL Cc1cc(C(=O)NNC(=O)c2ccccc2[O-])ccc1NC(=O)[O-] ZINC000829961936 605806848 /nfs/dbraw/zinc/80/68/48/605806848.db2.gz PTEHLWKNMVMOIS-UHFFFAOYSA-N -2 3 329.312 1.865 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000833911152 605927269 /nfs/dbraw/zinc/92/72/69/605927269.db2.gz UKPYBWHUELUCHM-ZDUSSCGKSA-N -2 3 328.328 1.160 20 50 EDGDHL O=C([O-])NC[C@H]1CCCC[C@@H]1NC(=O)NN=c1cncc(Cl)[n-]1 ZINC000832513586 604199138 /nfs/dbraw/zinc/19/91/38/604199138.db2.gz JMRVSUMSEXHCRJ-BDAKNGLRSA-N -2 3 342.787 1.583 20 50 EDGDHL CC(C)(CC(=O)[O-])CC(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000833454531 605220933 /nfs/dbraw/zinc/22/09/33/605220933.db2.gz LFOWGURMDOQIDA-UHFFFAOYSA-N -2 3 329.356 1.887 20 50 EDGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H](C)[C@H](NC(=O)[O-])c1ccccc1 ZINC000830679371 602882485 /nfs/dbraw/zinc/88/24/85/602882485.db2.gz VDAIZFQYBYBDQL-ZANVPECISA-N -2 3 345.359 1.124 20 50 EDGDHL CC(C)C[C@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccccc1F ZINC000824196114 603662633 /nfs/dbraw/zinc/66/26/33/603662633.db2.gz HAFSWSNLEDOKNC-SNVBAGLBSA-N -2 3 340.355 1.452 20 50 EDGDHL Cc1nc(C)c(CCC(=O)NNc2cccc(C(=O)[O-])c2)c(=O)[n-]1 ZINC000833755076 605734121 /nfs/dbraw/zinc/73/41/21/605734121.db2.gz YHYWVSARELLUSS-UHFFFAOYSA-N -2 3 330.344 1.573 20 50 EDGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCc1noc(CCC(=O)[O-])n1 ZINC000833063741 601590497 /nfs/dbraw/zinc/59/04/97/601590497.db2.gz LGZJCISQVVVERU-YRNVUSSQSA-N -2 3 343.295 1.443 20 50 EDGDHL O=C([O-])N1CCC[C@H]1CC(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000831340395 603210519 /nfs/dbraw/zinc/21/05/19/603210519.db2.gz VVYHJEOHVHHOKU-LBPRGKRZSA-N -2 3 342.355 1.528 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@H]1CCCCCC[C@@H]1NC(=O)[O-] ZINC000833909926 605926309 /nfs/dbraw/zinc/92/63/09/605926309.db2.gz GJMMJYXCXXGUJC-STQMWFEESA-N -2 3 348.403 1.758 20 50 EDGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1cc(Cl)nc(Cl)c1 ZINC000834230607 605978368 /nfs/dbraw/zinc/97/83/68/605978368.db2.gz ARNVGDAXZWATEB-UHFFFAOYSA-N -2 3 335.147 1.197 20 50 EDGDHL O=C(NNc1cccc(-c2nnn[n-]2)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000826449014 609501383 /nfs/dbraw/zinc/50/13/83/609501383.db2.gz XTTMIUXBBURRNP-UHFFFAOYSA-N -2 3 341.287 1.237 20 50 EDGDHL O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000826449014 609501385 /nfs/dbraw/zinc/50/13/85/609501385.db2.gz XTTMIUXBBURRNP-UHFFFAOYSA-N -2 3 341.287 1.237 20 50 EDGDHL O=C([O-])N1CCOC[C@@H]1[C@H]1CCCC1=NNC(=O)c1ccc([O-])cc1 ZINC000834045201 605738130 /nfs/dbraw/zinc/73/81/30/605738130.db2.gz MTMNETSEMWBJPF-DZGCQCFKSA-N -2 3 347.371 1.657 20 50 EDGDHL O=C([O-])[C@H]1CCC[C@@H](C(=O)N[N-]C(=O)c2ccc3ccccc3n2)C1 ZINC000833149419 600870028 /nfs/dbraw/zinc/87/00/28/600870028.db2.gz PWTXBPJBNQBNKN-OLZOCXBDSA-N -2 3 341.367 1.887 20 50 EDGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@@H]2CCCC[C@H]2CNC(=O)[O-])n1 ZINC000830023957 603859989 /nfs/dbraw/zinc/85/99/89/603859989.db2.gz COYJSWZAVBEDIP-NWDGAFQWSA-N -2 3 336.396 1.546 20 50 EDGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@@H]2CCCC[C@@H]2CNC(=O)[O-])n1 ZINC000830023960 603860019 /nfs/dbraw/zinc/86/00/19/603860019.db2.gz COYJSWZAVBEDIP-VXGBXAGGSA-N -2 3 336.396 1.546 20 50 EDGDHL O=C(NN=Cc1ccccc1-c1nnn[n-]1)c1ccc([O-])c(Cl)c1 ZINC000826444717 607889061 /nfs/dbraw/zinc/88/90/61/607889061.db2.gz RFLIBQGLRAUJDY-UHFFFAOYSA-N -2 3 342.746 1.990 20 50 EDGDHL O=C(NN=Cc1ccccc1-c1nn[n-]n1)c1ccc([O-])c(Cl)c1 ZINC000826444717 607889062 /nfs/dbraw/zinc/88/90/62/607889062.db2.gz RFLIBQGLRAUJDY-UHFFFAOYSA-N -2 3 342.746 1.990 20 50 EDGDHL O=C([O-])NC[C@@H]1CCC[C@@H]1NC(=O)N[N-]C(=O)c1ccccc1F ZINC000832474476 603852511 /nfs/dbraw/zinc/85/25/11/603852511.db2.gz HPYBKIHGTKZDBV-CABZTGNLSA-N -2 3 338.339 1.206 20 50 EDGDHL O=C([O-])N[N-]C(=O)c1cc(F)c(F)cc1I ZINC000832748407 604418422 /nfs/dbraw/zinc/41/84/22/604418422.db2.gz JMDOEZRKGSQYMD-UHFFFAOYSA-N -2 3 342.039 1.482 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)C[C@H](Cc2ccccc2)NC(=O)[O-])n1 ZINC000829650142 603465957 /nfs/dbraw/zinc/46/59/57/603465957.db2.gz PBFKXXKOYHWYBK-LBPRGKRZSA-N -2 3 345.359 1.197 20 50 EDGDHL CCC(CC)(CNC(=O)NN=c1cncc(Cl)[n-]1)NC(=O)[O-] ZINC000826540645 603670320 /nfs/dbraw/zinc/67/03/20/603670320.db2.gz COHXHWYHKOBODP-UHFFFAOYSA-N -2 3 330.776 1.583 20 50 EDGDHL O=C([O-])N[C@H](CC(=O)N[N-]C(=O)c1ccc2ccccc2n1)C1CC1 ZINC000834129489 605599907 /nfs/dbraw/zinc/59/99/07/605599907.db2.gz YGCFLTAXQPTIHK-CQSZACIVSA-N -2 3 342.355 1.432 20 50 EDGDHL Cc1cccc(C(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1[O-] ZINC000826296087 608575986 /nfs/dbraw/zinc/57/59/86/608575986.db2.gz JBZWKJFSSDHGTN-UHFFFAOYSA-N -2 3 345.750 1.686 20 50 EDGDHL O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1ccccc1[O-] ZINC000826445837 608577873 /nfs/dbraw/zinc/57/78/73/608577873.db2.gz MZXGTZYXCVWZLC-UHFFFAOYSA-N -2 3 331.723 1.378 20 50 EDGDHL Cc1ccc(C(=O)[N-]NC(=O)NC2CCN(C(=O)[O-])CC2)c(F)c1 ZINC000830225441 603449019 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20 50 EDGDHL O=C([O-])NCc1ccc(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)o1 ZINC000834248281 606034111 /nfs/dbraw/zinc/03/41/11/606034111.db2.gz DJCFEXNGVHUFPA-UHFFFAOYSA-N -2 3 345.237 1.613 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@@H]1CCCC[C@]1(C)NC(=O)[O-] ZINC000833909936 606079995 /nfs/dbraw/zinc/07/99/95/606079995.db2.gz GRHRKZACHBQPRP-ZBEGNZNMSA-N -2 3 334.376 1.368 20 50 EDGDHL C[C@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)N[N-]C(=O)c1ccccc1F ZINC000833832003 605998957 /nfs/dbraw/zinc/99/89/57/605998957.db2.gz UGDRVXDFNIZADY-BZNIZROVSA-N -2 3 337.351 1.803 20 50 EDGDHL O=C([O-])c1csc(C=NNC(=O)c2ccc(-c3nnn[n-]3)cc2)c1 ZINC000826461828 607887988 /nfs/dbraw/zinc/88/79/88/607887988.db2.gz HQBLMNQKFRHQMA-UHFFFAOYSA-N -2 3 342.340 1.390 20 50 EDGDHL O=C([O-])c1csc(C=NNC(=O)c2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826461828 607887989 /nfs/dbraw/zinc/88/79/89/607887989.db2.gz HQBLMNQKFRHQMA-UHFFFAOYSA-N -2 3 342.340 1.390 20 50 EDGDHL O=C([O-])N[C@@H](CC(=O)N[N-]C(=O)c1ccccc1F)c1ccccc1 ZINC000832105166 605566025 /nfs/dbraw/zinc/56/60/25/605566025.db2.gz KQDDLTXEBLEVSL-AWEZNQCLSA-N -2 3 345.330 1.986 20 50 EDGDHL O=C([O-])NCCCC(=O)NNC(=O)c1cc2c(cc1[O-])CCCC2 ZINC000834229754 605995471 /nfs/dbraw/zinc/99/54/71/605995471.db2.gz ICLZWOIHJJGAIU-UHFFFAOYSA-N -2 3 335.360 1.080 20 50 EDGDHL O=C([O-])Nc1cnc(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)cn1 ZINC000834277100 606060745 /nfs/dbraw/zinc/06/07/45/606060745.db2.gz FXTOGWYGARWYGH-UHFFFAOYSA-N -2 3 343.225 1.132 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)Cc1ccccc1NC(=O)[O-] ZINC000833910552 606072077 /nfs/dbraw/zinc/07/20/77/606072077.db2.gz LUKDOSSIDKXRFP-UHFFFAOYSA-N -2 3 328.328 1.484 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)C[C@@H](NC(=O)[O-])c2ccccc2)n1 ZINC000829649937 605582008 /nfs/dbraw/zinc/58/20/08/605582008.db2.gz MWBWPUKVVITZNL-LLVKDONJSA-N -2 3 331.332 1.327 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@H](NC(=O)[O-])c1ccccc1 ZINC000833911151 605926902 /nfs/dbraw/zinc/92/69/02/605926902.db2.gz UKPYBWHUELUCHM-CYBMUJFWSA-N -2 3 328.328 1.160 20 50 EDGDHL O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)C1CC1 ZINC000834000959 605960767 /nfs/dbraw/zinc/96/07/67/605960767.db2.gz DSUUZIVXPWOUAY-UHFFFAOYSA-N -2 3 346.170 1.897 20 50 EDGDHL O=C([O-])c1cc(S(=O)(=O)[N-][N-]C(=O)c2ccccc2F)cs1 ZINC000833304107 600671856 /nfs/dbraw/zinc/67/18/56/600671856.db2.gz QCYBXLJNXOTVAU-UHFFFAOYSA-N -3 3 344.345 1.209 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)C[C@H](NC(=O)[O-])c2ccccc2)n1 ZINC000829649939 605581598 /nfs/dbraw/zinc/58/15/98/605581598.db2.gz MWBWPUKVVITZNL-NSHDSACASA-N -2 3 331.332 1.327 20 50 EDGDHL O=C([O-])[C@H]1CCC[C@H](C(=O)N[N-]C(=O)c2ccc3ccccc3n2)C1 ZINC000833149421 600870049 /nfs/dbraw/zinc/87/00/49/600870049.db2.gz PWTXBPJBNQBNKN-STQMWFEESA-N -2 3 341.367 1.887 20 50 EDGDHL COc1cc[n-]c(=NNC(=O)[C@@H]2CCCCCC[C@H]2NC(=O)[O-])n1 ZINC000829651228 603954745 /nfs/dbraw/zinc/95/47/45/603954745.db2.gz YQXSNORYSZLQEI-GHMZBOCLSA-N -2 3 337.380 1.535 20 50 EDGDHL Cc1ncsc1C(=O)[N-]NC(=O)c1ccc(-c2nnn[n-]2)cc1C ZINC000826249728 607685202 /nfs/dbraw/zinc/68/52/02/607685202.db2.gz RHLMBYDCHFHGKX-UHFFFAOYSA-N -2 3 343.372 1.015 20 50 EDGDHL Cc1ncsc1C(=O)[N-]NC(=O)c1ccc(-c2nn[n-]n2)cc1C ZINC000826249728 607685203 /nfs/dbraw/zinc/68/52/03/607685203.db2.gz RHLMBYDCHFHGKX-UHFFFAOYSA-N -2 3 343.372 1.015 20 50 EDGDHL O=C([O-])N1CCC(CC(=O)NN=c2ccc(C(F)(F)F)n[n-]2)CC1 ZINC000833987937 606033491 /nfs/dbraw/zinc/03/34/91/606033491.db2.gz MDBWFQRECZUYJE-UHFFFAOYSA-N -2 3 347.297 1.719 20 50 EDGDHL CC(C)(CNC(=O)[O-])C(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000823964510 603610932 /nfs/dbraw/zinc/61/09/32/603610932.db2.gz HPHRDTIXYNQKRQ-UHFFFAOYSA-N -2 3 330.344 1.290 20 50 EDGDHL O=C([O-])N1[C@@H]2CC[C@H]1CC(CC(=O)N[N-]C(=O)c1ccccc1F)C2 ZINC000831307907 603815184 /nfs/dbraw/zinc/81/51/84/603815184.db2.gz JVDLCOHRDVDXKX-YOGCLGLASA-N -2 3 349.362 1.898 20 50 EDGDHL CCCC[C@@H](CNC(=O)[O-])NC(=O)NNC(=O)c1ccccc1[O-] ZINC000826794399 603901570 /nfs/dbraw/zinc/90/15/70/603901570.db2.gz HWOVGBASIQPKNK-JTQLQIEISA-N -2 3 338.364 1.163 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)C[C@@H](C)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000833911136 605927213 /nfs/dbraw/zinc/92/72/13/605927213.db2.gz UGUILJDJHSQNFQ-CHWSQXEVSA-N -2 3 348.403 1.567 20 50 EDGDHL O=C([O-])N1CCC[C@H](C(=O)N[N-]C(=O)c2ccc3ccccc3n2)C1 ZINC000831736541 605144433 /nfs/dbraw/zinc/14/44/33/605144433.db2.gz OODXLBYNDHFUMT-LBPRGKRZSA-N -2 3 342.355 1.386 20 50 EDGDHL O=C([O-])N1CCC[C@H](n2cc(C(=O)[N-]NC(=O)C3CCCC3)cn2)C1 ZINC000834045726 605513602 /nfs/dbraw/zinc/51/36/02/605513602.db2.gz SVBYWGVCYBNEFZ-ZDUSSCGKSA-N -2 3 349.391 1.149 20 50 EDGDHL O=C([O-])NC[C@H]1CCCC[C@H]1NC(=O)NN=c1cncc(Cl)[n-]1 ZINC000832513589 604199575 /nfs/dbraw/zinc/19/95/75/604199575.db2.gz JMRVSUMSEXHCRJ-RKDXNWHRSA-N -2 3 342.787 1.583 20 50 EDGDHL C[C@H](CC(=O)NNC(=O)c1ccccc1[O-])[C@H]1CCCN(C(=O)[O-])C1 ZINC000824671946 604501897 /nfs/dbraw/zinc/50/18/97/604501897.db2.gz OGROXRGYIFVSFK-NEPJUHHUSA-N -2 3 349.387 1.569 20 50 EDGDHL CC(C)CCC(=O)[N-][N-]S(=O)(=O)c1ccc(F)cc1C(=O)[O-] ZINC000833481705 604744970 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CC(=NNC(=O)NCC(=O)[O-])c1cc(Br)ccc1[O-] ZINC000833384299 605586215 /nfs/dbraw/zinc/58/62/15/605586215.db2.gz GPUHYNOPSHIUQH-UHFFFAOYSA-N -2 3 330.138 1.263 20 50 EDGDHL CCC(CC)(CNC(=O)N[N-]C(=O)c1ccccc1F)NC(=O)[O-] ZINC000826540740 603548589 /nfs/dbraw/zinc/54/85/89/603548589.db2.gz FPKJXOFBIMBWRX-UHFFFAOYSA-N -2 3 340.355 1.596 20 50 EDGDHL Cc1nc(C(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2)c(C)s1 ZINC000826323780 607713305 /nfs/dbraw/zinc/71/33/05/607713305.db2.gz QXDINKFQIXMZMW-UHFFFAOYSA-N -2 3 343.372 1.015 20 50 EDGDHL Cc1nc(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)c(C)s1 ZINC000826323780 607713307 /nfs/dbraw/zinc/71/33/07/607713307.db2.gz QXDINKFQIXMZMW-UHFFFAOYSA-N -2 3 343.372 1.015 20 50 EDGDHL Cc1cccnc1C(=O)[N-]NC(=O)Cc1cccc(NC(=O)[O-])c1 ZINC000833909764 605802328 /nfs/dbraw/zinc/80/23/28/605802328.db2.gz DLCIZULKPROSOW-UHFFFAOYSA-N -2 3 328.328 1.484 20 50 EDGDHL O=C([O-])N[N-]C(=O)c1cn(-c2ccc(Br)cc2)cn1 ZINC000834251923 606040923 /nfs/dbraw/zinc/04/09/23/606040923.db2.gz 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CCCCNC(=O)[N-][N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000829402332 601828945 /nfs/dbraw/zinc/82/89/45/601828945.db2.gz SRLBYPXLBFEENL-UHFFFAOYSA-N -3 3 349.796 1.331 20 50 EDGDHL Cc1ccc(C(=O)NNC(=O)CN(C(=O)[O-])c2ccccc2)c([O-])c1 ZINC000830224893 605269759 /nfs/dbraw/zinc/26/97/59/605269759.db2.gz CHDRBLSTVBOJPH-UHFFFAOYSA-N -2 3 343.339 1.646 20 50 EDGDHL C[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)NC(=O)[O-] ZINC000824671023 603234768 /nfs/dbraw/zinc/23/47/68/603234768.db2.gz DLFITNUUVZYCBR-LURJTMIESA-N -2 3 334.159 1.801 20 50 EDGDHL O=C([O-])NNC(=O)C[C@H](NC(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000834251357 605774053 /nfs/dbraw/zinc/77/40/53/605774053.db2.gz UIGRZLXNJYINAE-AWEZNQCLSA-N -2 3 343.339 1.552 20 50 EDGDHL