smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])N1CCc2ccc(NC(=O)NN=c3ccc(Cl)n[n-]3)cc2C1 ZINC000834047573 605656722 /nfs/dbraw/zinc/65/67/22/605656722.db2.gz KZXWTJOHICKKED-UHFFFAOYSA-N -2 3 362.777 2.315 20 50 FEGDHL O=C([N-]N=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1c(F)cc(F)cc1F ZINC000826445987 608574362 /nfs/dbraw/zinc/57/43/62/608574362.db2.gz UGYVSFZLXGRUHO-UHFFFAOYSA-N -2 3 369.694 2.089 20 50 FEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000833064752 601141828 /nfs/dbraw/zinc/14/18/28/601141828.db2.gz VRXFXSTZNXCFET-NTEUORMPSA-N -2 3 366.329 2.179 20 50 FEGDHL C[C@H](C(=O)N[N-]C(=O)c1ccccc1F)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823701167 603221148 /nfs/dbraw/zinc/22/11/48/603221148.db2.gz AMNUPHHQNVWMPC-NHYWBVRUSA-N -2 3 359.357 2.232 20 50 FEGDHL Cc1cc(C)[n-]c(=NNC(=O)NCc2ccc([C@@H](C)NC(=O)[O-])cc2)n1 ZINC000830025988 604442269 /nfs/dbraw/zinc/44/22/69/604442269.db2.gz SGUOYGOLCLCJCQ-GFCCVEGCSA-N -2 3 358.402 2.248 20 50 FEGDHL O=C([O-])Nc1cccc(CC(=O)N[N-]C(=O)c2ccc3ccccc3n2)c1 ZINC000834266524 605802291 /nfs/dbraw/zinc/80/22/91/605802291.db2.gz CKSJNWBVQBOJCM-UHFFFAOYSA-N -2 3 364.361 2.328 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nnn[n-]2)cc1 ZINC000823285515 606699329 /nfs/dbraw/zinc/69/93/29/606699329.db2.gz UVIXILQUCGIVMJ-UHFFFAOYSA-N -2 3 355.305 2.099 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nn[n-]n2)cc1 ZINC000823285515 606699332 /nfs/dbraw/zinc/69/93/32/606699332.db2.gz UVIXILQUCGIVMJ-UHFFFAOYSA-N -2 3 355.305 2.099 20 50 FEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000833062476 601141815 /nfs/dbraw/zinc/14/18/15/601141815.db2.gz BYWRTMPRUVYPQD-RIYZIHGNSA-N -2 3 366.329 2.179 20 50 FEGDHL O=C([O-])N1CCC[C@@H]1CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000831340374 603236099 /nfs/dbraw/zinc/23/60/99/603236099.db2.gz VMAUYULDNWQCQH-SECBINFHSA-N -2 3 360.197 2.287 20 50 FEGDHL C[C@@H](C(=O)N[N-]C(=O)c1ccccc1F)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823701166 603221245 /nfs/dbraw/zinc/22/12/45/603221245.db2.gz AMNUPHHQNVWMPC-IAQYHMDHSA-N -2 3 359.357 2.232 20 50 FEGDHL CC(C)(C(=O)[O-])[C@H](NC(=O)NNC(=O)c1ccccc1[O-])c1ccccc1 ZINC000826102745 604529344 /nfs/dbraw/zinc/52/93/44/604529344.db2.gz HLNXWSLMYXNWMJ-OAHLLOKOSA-N -2 3 371.393 2.188 20 50 FEGDHL O=C([O-])Nc1ccccc1CC(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000834274981 606041645 /nfs/dbraw/zinc/04/16/45/606041645.db2.gz UZWNSKDHYSVXJM-UHFFFAOYSA-N -2 3 364.361 2.328 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1cc(-c2nnn[n-]2)cs1 ZINC000823285523 606699693 /nfs/dbraw/zinc/69/96/93/606699693.db2.gz VGXUIRSKGRYJOV-UHFFFAOYSA-N -2 3 361.334 2.160 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1cc(-c2nn[n-]n2)cs1 ZINC000823285523 606699694 /nfs/dbraw/zinc/69/96/94/606699694.db2.gz VGXUIRSKGRYJOV-UHFFFAOYSA-N -2 3 361.334 2.160 20 50 FEGDHL CC(=NNC(=O)c1ccc([O-])c(Cl)c1)c1ccc(-c2nnn[n-]2)s1 ZINC000823948819 608094546 /nfs/dbraw/zinc/09/45/46/608094546.db2.gz ZOOHXVOCXZKHAS-UHFFFAOYSA-N -2 3 362.802 2.441 20 50 FEGDHL CC(=NNC(=O)c1ccc([O-])c(Cl)c1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948819 608094547 /nfs/dbraw/zinc/09/45/47/608094547.db2.gz ZOOHXVOCXZKHAS-UHFFFAOYSA-N -2 3 362.802 2.441 20 50 FEGDHL O=C([N-]N=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1c(F)cccc1Cl ZINC000826446049 608577825 /nfs/dbraw/zinc/57/78/25/608577825.db2.gz XMSOFQPCJREITH-UHFFFAOYSA-N -2 3 368.159 2.465 20 50 FEGDHL O=C([O-])N[C@@H]1CC[C@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000832276497 603435272 /nfs/dbraw/zinc/43/52/72/603435272.db2.gz BFMFFVHMWATAJL-IONNQARKSA-N -2 3 360.197 2.191 20 50 FEGDHL O=C([O-])N[C@H]1CC[C@@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000832276495 603435293 /nfs/dbraw/zinc/43/52/93/603435293.db2.gz BFMFFVHMWATAJL-APPZFPTMSA-N -2 3 360.197 2.191 20 50 FEGDHL C[C@@H](NC(=O)[O-])c1ccc(CNC(=O)N[N-]C(=O)c2ccccc2F)cc1 ZINC000825388752 604440644 /nfs/dbraw/zinc/44/06/44/604440644.db2.gz KFBMQPHQVKBYSX-LLVKDONJSA-N -2 3 374.372 2.299 20 50 FEGDHL O=C([O-])N1[C@@H]2CC[C@H]1CC(CC(=O)NN=c1ccc(C(F)(F)F)n[n-]1)C2 ZINC000833986746 606033610 /nfs/dbraw/zinc/03/36/10/606033610.db2.gz CNJLZDAXPLAPSU-PBINXNQUSA-N -2 3 373.335 2.250 20 50 FEGDHL N#CC(=Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379671 608219685 /nfs/dbraw/zinc/21/96/85/608219685.db2.gz YMDZKIQPHXPLJW-QPEQYQDCSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379671 608219686 /nfs/dbraw/zinc/21/96/86/608219686.db2.gz YMDZKIQPHXPLJW-QPEQYQDCSA-N -2 3 362.305 2.270 20 50 FEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccccc1C(=O)[O-] ZINC000833062437 601141672 /nfs/dbraw/zinc/14/16/72/601141672.db2.gz BPBLXTPLCTYOJC-UKTHLTGXSA-N -2 3 366.329 2.179 20 50 FEGDHL C[C@H](CC(=O)N[N-]C(=O)c1ccccc1F)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824671800 604284433 /nfs/dbraw/zinc/28/44/33/604284433.db2.gz MDGLAOPMYRNNPS-NEPJUHHUSA-N -2 3 351.378 2.003 20 50 FEGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1sccc1-c1ccc(F)cc1 ZINC000834231393 605979634 /nfs/dbraw/zinc/97/96/34/605979634.db2.gz HHIXZRZCLQFNSY-UHFFFAOYSA-N -2 3 365.386 2.363 20 50 FEGDHL O=C([O-])c1cc(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)ccn1 ZINC000833149197 601271053 /nfs/dbraw/zinc/27/10/53/601271053.db2.gz HXHIWMRVQVJYBE-UHFFFAOYSA-N -2 3 354.149 2.161 20 50 FEGDHL Cc1cc(-c2nnn[n-]2)ccc1C(=O)NN=c1[n-]c(C(F)(F)F)cs1 ZINC000826249473 607463202 /nfs/dbraw/zinc/46/32/02/607463202.db2.gz FGOGAEBYEVZXTK-UHFFFAOYSA-N -2 3 369.332 2.407 20 50 FEGDHL Cc1cc(-c2nn[n-]n2)ccc1C(=O)NN=c1[n-]c(C(F)(F)F)cs1 ZINC000826249473 607463204 /nfs/dbraw/zinc/46/32/04/607463204.db2.gz FGOGAEBYEVZXTK-UHFFFAOYSA-N -2 3 369.332 2.407 20 50 FEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCc1cn2cccc(C(=O)[O-])c2n1 ZINC000833062176 601141782 /nfs/dbraw/zinc/14/17/82/601141782.db2.gz ADMUKKGFGJTWPN-MDWZMJQESA-N -2 3 363.329 2.388 20 50 FEGDHL C[C@@H](C(=O)N[N-]C(=O)c1ccccc1F)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823701165 603221101 /nfs/dbraw/zinc/22/11/01/603221101.db2.gz AMNUPHHQNVWMPC-ABAIWWIYSA-N -2 3 359.357 2.232 20 50 FEGDHL C[C@@]1(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)CCN(C(=O)[O-])C1 ZINC000825674322 603864521 /nfs/dbraw/zinc/86/45/21/603864521.db2.gz ZUICVDNSMPKMHY-CQSZACIVSA-N -2 3 360.197 2.144 20 50 FEGDHL O=C([O-])NC1(CC(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)CCC1 ZINC000832206861 604065590 /nfs/dbraw/zinc/06/55/90/604065590.db2.gz ORAUQQLJNAXWKU-UHFFFAOYSA-N -2 3 360.197 2.335 20 50 FEGDHL CC(C)(C(=O)[O-])[C@@H](NC(=O)NNC(=O)c1ccccc1[O-])c1ccccc1 ZINC000826102744 604529087 /nfs/dbraw/zinc/52/90/87/604529087.db2.gz HLNXWSLMYXNWMJ-HNNXBMFYSA-N -2 3 371.393 2.188 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1cccc(-c2nnn[n-]2)c1 ZINC000823285314 606698995 /nfs/dbraw/zinc/69/89/95/606698995.db2.gz QPADGOLXKMZSBW-UHFFFAOYSA-N -2 3 355.305 2.099 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1cccc(-c2nn[n-]n2)c1 ZINC000823285314 606698996 /nfs/dbraw/zinc/69/89/96/606698996.db2.gz QPADGOLXKMZSBW-UHFFFAOYSA-N -2 3 355.305 2.099 20 50 FEGDHL N#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379332 608217954 /nfs/dbraw/zinc/21/79/54/608217954.db2.gz OYYLCENMCVBENN-AWNIVKPZSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379332 608217955 /nfs/dbraw/zinc/21/79/55/608217955.db2.gz OYYLCENMCVBENN-AWNIVKPZSA-N -2 3 362.305 2.270 20 50 FEGDHL O=C([N-]Nc1ccc(-c2nnn[n-]2)c(C(F)(F)F)c1)C(F)(F)C(F)F ZINC000826446154 607395629 /nfs/dbraw/zinc/39/56/29/607395629.db2.gz BRBDGCOAJABWFH-UHFFFAOYSA-N -2 3 372.204 2.229 20 50 FEGDHL O=C([N-]Nc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)C(F)(F)C(F)F ZINC000826446154 607395631 /nfs/dbraw/zinc/39/56/31/607395631.db2.gz BRBDGCOAJABWFH-UHFFFAOYSA-N -2 3 372.204 2.229 20 50 FEGDHL O=C([O-])N[C@H]1CC[C@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000832276496 603435337 /nfs/dbraw/zinc/43/53/37/603435337.db2.gz BFMFFVHMWATAJL-CBAPKCEASA-N -2 3 360.197 2.191 20 50 FEGDHL O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc2ccccc2n1)c1ccccc1 ZINC000831451179 605245946 /nfs/dbraw/zinc/24/59/46/605245946.db2.gz QXBLIPFFXMETFF-UHFFFAOYSA-N -2 3 364.361 2.180 20 50 FEGDHL Cc1ccc(F)c(C(=O)[N-]N=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1F ZINC000826289357 608580010 /nfs/dbraw/zinc/58/00/10/608580010.db2.gz XANCVQJNMJLBGZ-UHFFFAOYSA-N -2 3 365.731 2.259 20 50 FEGDHL O=C(NN=Cc1cc(Cl)cc(F)c1[O-])c1cccc(-c2nn[n-]n2)c1 ZINC000826444668 608535201 /nfs/dbraw/zinc/53/52/01/608535201.db2.gz PQLZINIPLZVFOE-UHFFFAOYSA-N -2 3 360.736 2.129 20 50 FEGDHL O=C([O-])NCc1ccc(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)cc1 ZINC000834249363 606034207 /nfs/dbraw/zinc/03/42/07/606034207.db2.gz UKZIQKRSPHJUQM-UHFFFAOYSA-N -2 3 355.276 2.020 20 50 FEGDHL N#CC(=Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379670 608219223 /nfs/dbraw/zinc/21/92/23/608219223.db2.gz YMDZKIQPHXPLJW-NTUHNPAUSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379670 608219225 /nfs/dbraw/zinc/21/92/25/608219225.db2.gz YMDZKIQPHXPLJW-NTUHNPAUSA-N -2 3 362.305 2.270 20 50 FEGDHL Cc1ccc(C(=O)NNC(=O)[C@@H](C)[C@H](NC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000830225730 603497640 /nfs/dbraw/zinc/49/76/40/603497640.db2.gz VPNNCASQYQAOOI-LRDDRELGSA-N -2 3 371.393 2.107 20 50 FEGDHL C[C@H](NC(=O)[O-])c1ccc(CNC(=O)NN=c2ccc(Cl)n[n-]2)cc1 ZINC000825388462 604439702 /nfs/dbraw/zinc/43/97/02/604439702.db2.gz FNFVHQBOPZFJAK-VIFPVBQESA-N -2 3 364.793 2.285 20 50 FEGDHL CCc1[nH]c(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)c(C)c1C(=O)[O-] ZINC000833669735 604528092 /nfs/dbraw/zinc/52/80/92/604528092.db2.gz WDCRNXNWANDDEU-UHFFFAOYSA-N -2 3 357.292 2.149 20 50 FEGDHL O=C([O-])N1CC(CNC(=O)NN=c2[n-]c(Cl)c(Cl)cc2Cl)C1 ZINC000834035021 605773686 /nfs/dbraw/zinc/77/36/86/605773686.db2.gz FLYVSHYTYMIMBZ-UHFFFAOYSA-N -2 3 368.608 2.278 20 50 FEGDHL N#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379333 608217823 /nfs/dbraw/zinc/21/78/23/608217823.db2.gz OYYLCENMCVBENN-MLPAPPSSSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379333 608217824 /nfs/dbraw/zinc/21/78/24/608217824.db2.gz OYYLCENMCVBENN-MLPAPPSSSA-N -2 3 362.305 2.270 20 50 FEGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1ccc(C(F)(F)F)cc1Cl ZINC000834229807 605978244 /nfs/dbraw/zinc/97/82/44/605978244.db2.gz IXIJWBWKYFOTLJ-UHFFFAOYSA-N -2 3 367.711 2.168 20 50 FEGDHL O=C([N-]NC(=O)c1ccc(-c2nnn[n-]2)cc1)c1ccc(-c2ccccc2)o1 ZINC000826445533 608135045 /nfs/dbraw/zinc/13/50/45/608135045.db2.gz YDPZJNIXGSIYRG-UHFFFAOYSA-N -2 3 374.360 2.202 20 50 FEGDHL O=C([N-]NC(=O)c1ccc(-c2nn[n-]n2)cc1)c1ccc(-c2ccccc2)o1 ZINC000826445533 608135046 /nfs/dbraw/zinc/13/50/46/608135046.db2.gz YDPZJNIXGSIYRG-UHFFFAOYSA-N -2 3 374.360 2.202 20 50 FEGDHL O=C([O-])N[C@@H]1CCCCCC[C@@H]1C(=O)N[N-]C(=O)c1ccccc1F ZINC000832361724 603813074 /nfs/dbraw/zinc/81/30/74/603813074.db2.gz XYAYBTVRKJVZEB-GXTWGEPZSA-N -2 3 351.378 2.193 20 50 FEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)OCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000833062478 601141855 /nfs/dbraw/zinc/14/18/55/601141855.db2.gz BYWRTMPRUVYPQD-ZSOIEALJSA-N -2 3 366.329 2.179 20 50 FEGDHL O=C([O-])N[C@H]1CCCCCC[C@@H]1C(=O)N[N-]C(=O)c1ccccc1F ZINC000832361725 603812984 /nfs/dbraw/zinc/81/29/84/603812984.db2.gz XYAYBTVRKJVZEB-JSGCOSHPSA-N -2 3 351.378 2.193 20 50 FEGDHL C[C@H](CC(=O)N[N-]C(=O)c1ccccc1F)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000824671803 604284420 /nfs/dbraw/zinc/28/44/20/604284420.db2.gz MDGLAOPMYRNNPS-VXGBXAGGSA-N -2 3 351.378 2.003 20 50 FEGDHL C[C@@H](CC(=O)N[N-]C(=O)c1ccccc1F)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000824671801 604284440 /nfs/dbraw/zinc/28/44/40/604284440.db2.gz MDGLAOPMYRNNPS-NWDGAFQWSA-N -2 3 351.378 2.003 20 50 FEGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(-c2ccc(Cl)cc2)cc1F ZINC000834203475 605474850 /nfs/dbraw/zinc/47/48/50/605474850.db2.gz QYHXJPFGZSLLGX-UHFFFAOYSA-N -2 3 365.748 2.175 20 50 FEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)OCc1cn2cccc(C(=O)[O-])c2n1 ZINC000833062171 601141859 /nfs/dbraw/zinc/14/18/59/601141859.db2.gz ADMUKKGFGJTWPN-JYRVWZFOSA-N -2 3 363.329 2.388 20 50 FEGDHL C[C@H](C(=O)N[N-]C(=O)c1ccccc1F)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823701168 603221401 /nfs/dbraw/zinc/22/14/01/603221401.db2.gz AMNUPHHQNVWMPC-XHDPSFHLSA-N -2 3 359.357 2.232 20 50 FEGDHL CCc1[nH]c(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)c(C)c1C(=O)[O-] ZINC000830196089 604429060 /nfs/dbraw/zinc/42/90/60/604429060.db2.gz GENITPJAAJGTSF-UHFFFAOYSA-N -2 3 366.377 2.207 20 50 FEGDHL O=C([O-])Nc1ccc(CC(=O)NN=c2ccc(C(F)(F)F)n[n-]2)cc1 ZINC000834254991 606034580 /nfs/dbraw/zinc/03/45/80/606034580.db2.gz DFJQQMLEWKWPTR-UHFFFAOYSA-N -2 3 355.276 2.271 20 50 FEGDHL N#CC(=Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826378805 608215600 /nfs/dbraw/zinc/21/56/00/608215600.db2.gz ASICFWWFXJLVEB-AWNIVKPZSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826378805 608215601 /nfs/dbraw/zinc/21/56/01/608215601.db2.gz ASICFWWFXJLVEB-AWNIVKPZSA-N -2 3 362.305 2.270 20 50 FEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccsc1C(=O)[O-] ZINC000833064661 601590509 /nfs/dbraw/zinc/59/05/09/601590509.db2.gz UILBUBGNBADPAL-XFFZJAGNSA-N -2 3 372.358 2.241 20 50 FEGDHL O=C([O-])N[C@@H]1CC[C@@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000832276498 603435256 /nfs/dbraw/zinc/43/52/56/603435256.db2.gz BFMFFVHMWATAJL-VXNVDRBHSA-N -2 3 360.197 2.191 20 50 FEGDHL O=C([O-])N1CCc2c(cccc2NC(=O)NN=c2ccc(Cl)n[n-]2)C1 ZINC000834046563 605656823 /nfs/dbraw/zinc/65/68/23/605656823.db2.gz AIKHYZJTDXXETA-UHFFFAOYSA-N -2 3 362.777 2.315 20 50 FEGDHL O=C([O-])Nc1cccc(CC(=O)NN=c2ccc(C(F)(F)F)n[n-]2)c1 ZINC000834267235 605834778 /nfs/dbraw/zinc/83/47/78/605834778.db2.gz SVLQTSXUOLUABW-UHFFFAOYSA-N -2 3 355.276 2.271 20 50 FEGDHL O=C([O-])Nc1cc(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)ccc1F ZINC000834253463 606034473 /nfs/dbraw/zinc/03/44/73/606034473.db2.gz RCSVFHCYSYONQM-UHFFFAOYSA-N -2 3 359.239 2.481 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1sccc1-c1nnn[n-]1 ZINC000823284035 606699018 /nfs/dbraw/zinc/69/90/18/606699018.db2.gz ABPXQRFQIMTLLF-UHFFFAOYSA-N -2 3 361.334 2.160 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1sccc1-c1nn[n-]n1 ZINC000823284035 606699019 /nfs/dbraw/zinc/69/90/19/606699019.db2.gz ABPXQRFQIMTLLF-UHFFFAOYSA-N -2 3 361.334 2.160 20 50 FEGDHL N#CC(=Cc1ccccc1-c1nnn[n-]1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000826379083 607883732 /nfs/dbraw/zinc/88/37/32/607883732.db2.gz IPGJRGNUCJTBST-LCYFTJDESA-N -2 3 360.333 2.111 20 50 FEGDHL N#CC(=Cc1ccccc1-c1nn[n-]n1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000826379083 607883733 /nfs/dbraw/zinc/88/37/33/607883733.db2.gz IPGJRGNUCJTBST-LCYFTJDESA-N -2 3 360.333 2.111 20 50 FEGDHL N#CC(=Cc1ccccc1-c1nnn[n-]1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000826379084 607883567 /nfs/dbraw/zinc/88/35/67/607883567.db2.gz IPGJRGNUCJTBST-UKTHLTGXSA-N -2 3 360.333 2.111 20 50 FEGDHL N#CC(=Cc1ccccc1-c1nn[n-]n1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000826379084 607883568 /nfs/dbraw/zinc/88/35/68/607883568.db2.gz IPGJRGNUCJTBST-UKTHLTGXSA-N -2 3 360.333 2.111 20 50 FEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccccc1C(=O)[O-] ZINC000833062435 601141836 /nfs/dbraw/zinc/14/18/36/601141836.db2.gz BPBLXTPLCTYOJC-LCYFTJDESA-N -2 3 366.329 2.179 20 50 FEGDHL Cc1[nH]c(C(=O)COC(=O)C(C#N)=Cc2ccc([O-])cc2)c(C)c1C(=O)[O-] ZINC000832844295 601590183 /nfs/dbraw/zinc/59/01/83/601590183.db2.gz OSSAWRIWBOMRGU-QPEQYQDCSA-N -2 3 368.345 2.368 20 50 FEGDHL Cc1[nH]c(C(=O)COC(=O)C(C#N)=Cc2ccc([O-])cc2)c(C)c1C(=O)[O-] ZINC000832844294 601590367 /nfs/dbraw/zinc/59/03/67/601590367.db2.gz OSSAWRIWBOMRGU-NTUHNPAUSA-N -2 3 368.345 2.368 20 50 FEGDHL C[C@@H](NC(=O)[O-])c1ccc(CNC(=O)NN=c2cncc(Cl)[n-]2)cc1 ZINC000825389507 604613926 /nfs/dbraw/zinc/61/39/26/604613926.db2.gz SKBQUHMDVKKNRM-SECBINFHSA-N -2 3 364.793 2.285 20 50 FEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccsc1C(=O)[O-] ZINC000833064664 601590671 /nfs/dbraw/zinc/59/06/71/601590671.db2.gz UILBUBGNBADPAL-YRNVUSSQSA-N -2 3 372.358 2.241 20 50 FEGDHL O=C(CCc1ccccc1O)[N-][N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000106008395 670808346 /nfs/dbraw/zinc/80/83/46/670808346.db2.gz JFKVHJQBTOKAON-UHFFFAOYSA-N -2 3 372.805 2.127 20 50 FEGDHL O=C(NNc1cccc(-c2nnn[n-]2)c1)c1ccc2[n-]c(=S)oc2c1 ZINC000826448911 607718570 /nfs/dbraw/zinc/71/85/70/607718570.db2.gz RRXZOIOXPCCBLI-UHFFFAOYSA-N -2 3 353.367 2.054 20 50 FEGDHL O=C(NNc1cccc(-c2nn[n-]n2)c1)c1ccc2[n-]c(=S)oc2c1 ZINC000826448911 607718572 /nfs/dbraw/zinc/71/85/72/607718572.db2.gz RRXZOIOXPCCBLI-UHFFFAOYSA-N -2 3 353.367 2.054 20 50 FEGDHL C[C@H](NC(=O)[O-])c1ccc(CNC(=O)N[N-]C(=O)c2ccccc2F)cc1 ZINC000825388753 604440552 /nfs/dbraw/zinc/44/05/52/604440552.db2.gz KFBMQPHQVKBYSX-NSHDSACASA-N -2 3 374.372 2.299 20 50 FEGDHL C[C@@H](CC(=O)N[N-]C(=O)c1ccccc1F)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824671802 604284317 /nfs/dbraw/zinc/28/43/17/604284317.db2.gz MDGLAOPMYRNNPS-RYUDHWBXSA-N -2 3 351.378 2.003 20 50 FEGDHL Cc1nc(C)c(CCC(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)c(=O)[n-]1 ZINC000833754870 605248442 /nfs/dbraw/zinc/24/84/42/605248442.db2.gz MRPVRZHRDUDLFF-UHFFFAOYSA-N -2 3 364.789 2.227 20 50 FEGDHL O=C([O-])N[C@H](CC(F)F)C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000834134291 606000505 /nfs/dbraw/zinc/00/05/05/606000505.db2.gz GYSOTPHBAVBRHN-MRVPVSSYSA-N -2 3 370.139 2.046 20 50 FEGDHL O=C([O-])N1CCC[C@@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000831736930 605160459 /nfs/dbraw/zinc/16/04/59/605160459.db2.gz YBYRJHQRUILAKK-MRVPVSSYSA-N -2 3 360.197 2.144 20 50 FEGDHL Cc1ccc(C(=O)NNC(=O)[C@H](C)[C@H](NC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000830225732 603497692 /nfs/dbraw/zinc/49/76/92/603497692.db2.gz VPNNCASQYQAOOI-WBMJQRKESA-N -2 3 371.393 2.107 20 50 FEGDHL O=C([O-])N1CCC[C@H](C(=O)N[N-]C(=O)c2cc(Cl)ccc2Cl)C1 ZINC000831735823 605443621 /nfs/dbraw/zinc/44/36/21/605443621.db2.gz BIFCSZKBWINUSW-QMMMGPOBSA-N -2 3 360.197 2.144 20 50 FEGDHL O=C([O-])N1CCC[C@@H](C(=O)N[N-]C(=O)c2cc(Cl)ccc2Cl)C1 ZINC000831735822 605443658 /nfs/dbraw/zinc/44/36/58/605443658.db2.gz BIFCSZKBWINUSW-MRVPVSSYSA-N -2 3 360.197 2.144 20 50 FEGDHL COc1cc(NC(=O)[O-])c(Cl)cc1C(=O)N[N-]C(=O)CC(F)(F)F ZINC000829188373 603501780 /nfs/dbraw/zinc/50/17/80/603501780.db2.gz UVGCMGARQRNHHW-UHFFFAOYSA-N -2 3 369.683 2.152 20 50 FEGDHL CC(C)(C)[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000823851122 605581218 /nfs/dbraw/zinc/58/12/18/605581218.db2.gz WPSBWJMXQCDGIA-SNVBAGLBSA-N -2 3 362.213 2.437 20 50 FEGDHL O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)CC1CC1 ZINC000831463728 603236079 /nfs/dbraw/zinc/23/60/79/603236079.db2.gz ACMFZQQUSBWJHO-UHFFFAOYSA-N -2 3 360.197 2.144 20 50 FEGDHL Cc1ccc(C(=O)NNC(=O)[C@@H](C)[C@@H](NC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000830225729 603497734 /nfs/dbraw/zinc/49/77/34/603497734.db2.gz VPNNCASQYQAOOI-BLLLJJGKSA-N -2 3 371.393 2.107 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nnn[n-]2)s1 ZINC000823284103 606699528 /nfs/dbraw/zinc/69/95/28/606699528.db2.gz CRUIFXDZPQLJJT-UHFFFAOYSA-N -2 3 361.334 2.160 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000823284054 606719421 /nfs/dbraw/zinc/71/94/21/606719421.db2.gz AVSKBSOCUFFKRE-UHFFFAOYSA-N -2 3 370.320 2.491 20 50 FEGDHL O=C([O-])N1CCC[C@H]1CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000831340375 603235993 /nfs/dbraw/zinc/23/59/93/603235993.db2.gz VMAUYULDNWQCQH-VIFPVBQESA-N -2 3 360.197 2.287 20 50 FEGDHL O=C([O-])NCCCC(=O)N[N-]C(=O)c1cccnc1Sc1ccccc1 ZINC000834229608 605976063 /nfs/dbraw/zinc/97/60/63/605976063.db2.gz APAJEGSUOHZGOH-UHFFFAOYSA-N -2 3 374.422 2.042 20 50 FEGDHL O=C([O-])N[C@@H](CC(F)F)C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000834134292 606000823 /nfs/dbraw/zinc/00/08/23/606000823.db2.gz GYSOTPHBAVBRHN-QMMMGPOBSA-N -2 3 370.139 2.046 20 50 FEGDHL O=C([O-])N[C@@H]1CCCCCC[C@H]1C(=O)N[N-]C(=O)c1ccccc1F ZINC000832361727 603812464 /nfs/dbraw/zinc/81/24/64/603812464.db2.gz XYAYBTVRKJVZEB-TZMCWYRMSA-N -2 3 351.378 2.193 20 50 FEGDHL O=C([O-])N1CCC[C@H](C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000831736931 605160289 /nfs/dbraw/zinc/16/02/89/605160289.db2.gz YBYRJHQRUILAKK-QMMMGPOBSA-N -2 3 360.197 2.144 20 50 FEGDHL CC(=NNC(=O)c1cc(Cl)ccc1[O-])c1ccc(-c2nnn[n-]2)s1 ZINC000823948210 608094097 /nfs/dbraw/zinc/09/40/97/608094097.db2.gz HKPMSBXHIWLOAW-UHFFFAOYSA-N -2 3 362.802 2.441 20 50 FEGDHL CC(=NNC(=O)Nc1ccc(C(=O)[O-])cc1)c1ccc(-c2nnn[n-]2)s1 ZINC000823948544 608094966 /nfs/dbraw/zinc/09/49/66/608094966.db2.gz RFLXSUMKWUTDET-UHFFFAOYSA-N -2 3 371.382 2.172 20 50 FEGDHL COc1cc[n-]c(=NNC(=O)c2cc(NC(=O)[O-])cc(C(F)(F)F)c2)n1 ZINC000832637400 601973000 /nfs/dbraw/zinc/97/30/00/601973000.db2.gz OQBKBZXLNGCZGO-UHFFFAOYSA-N -2 3 371.275 2.351 20 50 FEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000833064754 601141775 /nfs/dbraw/zinc/14/17/75/601141775.db2.gz VRXFXSTZNXCFET-ZROIWOOFSA-N -2 3 366.329 2.179 20 50 FEGDHL C[C@@H](NC(=O)[O-])c1ccc(CNC(=O)NN=c2ccc(Cl)n[n-]2)cc1 ZINC000825388461 604439606 /nfs/dbraw/zinc/43/96/06/604439606.db2.gz FNFVHQBOPZFJAK-SECBINFHSA-N -2 3 364.793 2.285 20 50 FEGDHL O=C([O-])NC[C@H](NC(=O)NN=c1cccn[n-]1)c1ccc2ccccc2c1 ZINC000834206109 605670162 /nfs/dbraw/zinc/67/01/62/605670162.db2.gz OZDOZJNZLJPGQA-HNNXBMFYSA-N -2 3 366.381 2.265 20 50 FEGDHL O=C([O-])NN=C([O-])NCc1ccc(Br)cc1C(F)(F)F ZINC000834251561 605941536 /nfs/dbraw/zinc/94/15/36/605941536.db2.gz XQDWZXKPHCUMJO-UHFFFAOYSA-N -2 3 356.098 2.450 20 50 FEGDHL C[C@]1(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)CCN(C(=O)[O-])C1 ZINC000825674321 603864170 /nfs/dbraw/zinc/86/41/70/603864170.db2.gz ZUICVDNSMPKMHY-AWEZNQCLSA-N -2 3 360.197 2.144 20 50 FEGDHL O=C(NN=Cc1cc(Cl)cc(F)c1[O-])c1ccc(-c2nn[n-]n2)cc1 ZINC000826444783 608534519 /nfs/dbraw/zinc/53/45/19/608534519.db2.gz UDDBWQCFRDLMDD-UHFFFAOYSA-N -2 3 360.736 2.129 20 50 FEGDHL O=C(NNc1ccc(-c2nn[n-]n2)cc1)c1ccc2[n-]c(=S)oc2c1 ZINC000826446860 607343657 /nfs/dbraw/zinc/34/36/57/607343657.db2.gz BPDGRGZDBYXSMH-UHFFFAOYSA-N -2 3 353.367 2.054 20 50 FEGDHL C[C@H](NC(=O)[O-])c1ccc(CNC(=O)NN=c2cncc(Cl)[n-]2)cc1 ZINC000825389509 604614060 /nfs/dbraw/zinc/61/40/60/604614060.db2.gz SKBQUHMDVKKNRM-VIFPVBQESA-N -2 3 364.793 2.285 20 50 FEGDHL O=C([O-])NC[C@@H](NC(=O)NN=c1cccn[n-]1)c1ccc2ccccc2c1 ZINC000834206110 605670180 /nfs/dbraw/zinc/67/01/80/605670180.db2.gz OZDOZJNZLJPGQA-OAHLLOKOSA-N -2 3 366.381 2.265 20 50 FEGDHL O=C([N-]NC(=O)c1cccc(-c2nnn[n-]2)c1)c1ccc(-c2ccccc2)o1 ZINC000826445234 609501096 /nfs/dbraw/zinc/50/10/96/609501096.db2.gz LNYQQNKLISARSA-UHFFFAOYSA-N -2 3 374.360 2.202 20 50 FEGDHL O=C([N-]NC(=O)c1cccc(-c2nn[n-]n2)c1)c1ccc(-c2ccccc2)o1 ZINC000826445234 609501098 /nfs/dbraw/zinc/50/10/98/609501098.db2.gz LNYQQNKLISARSA-UHFFFAOYSA-N -2 3 374.360 2.202 20 50 FEGDHL O=C([O-])N[C@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)C1CC1 ZINC000834126141 605606604 /nfs/dbraw/zinc/60/66/04/605606604.db2.gz IDLYPYADBZJJFJ-LLVKDONJSA-N -2 3 360.197 2.191 20 50 FEGDHL Cc1ccc(C(=O)NNC(=O)[C@H](C)[C@@H](NC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000830225731 603497666 /nfs/dbraw/zinc/49/76/66/603497666.db2.gz VPNNCASQYQAOOI-MLGOLLRUSA-N -2 3 371.393 2.107 20 50 FEGDHL O=C([O-])N[C@H]1CCCCCC[C@H]1C(=O)N[N-]C(=O)c1ccccc1F ZINC000832361726 603812800 /nfs/dbraw/zinc/81/28/00/603812800.db2.gz XYAYBTVRKJVZEB-OCCSQVGLSA-N -2 3 351.378 2.193 20 50 FEGDHL Cc1cc(C)[n-]c(=NNC(=O)NCc2ccc([C@H](C)NC(=O)[O-])cc2)n1 ZINC000830025989 604442110 /nfs/dbraw/zinc/44/21/10/604442110.db2.gz SGUOYGOLCLCJCQ-LBPRGKRZSA-N -2 3 358.402 2.248 20 50 FEGDHL CC(C)C[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000824299696 605580635 /nfs/dbraw/zinc/58/06/35/605580635.db2.gz XFNNGEOUIXKEDA-NSHDSACASA-N -2 3 362.213 2.437 20 50 FEGDHL O=C([O-])N[C@@H](CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)C1CC1 ZINC000834126142 605606560 /nfs/dbraw/zinc/60/65/60/605606560.db2.gz IDLYPYADBZJJFJ-NSHDSACASA-N -2 3 360.197 2.191 20 50 FEGDHL N#CC(=Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826378806 608215496 /nfs/dbraw/zinc/21/54/96/608215496.db2.gz ASICFWWFXJLVEB-MLPAPPSSSA-N -2 3 362.305 2.270 20 50 FEGDHL N#CC(=Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826378806 608215497 /nfs/dbraw/zinc/21/54/97/608215497.db2.gz ASICFWWFXJLVEB-MLPAPPSSSA-N -2 3 362.305 2.270 20 50 FEGDHL O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)cc1F ZINC000833149399 604807083 /nfs/dbraw/zinc/80/70/83/604807083.db2.gz PJDMHMVSCSXXSX-UHFFFAOYSA-N -2 3 353.309 2.147 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)Nc1cccc(-c2nnn[n-]2)c1 ZINC000823285498 606719309 /nfs/dbraw/zinc/71/93/09/606719309.db2.gz UNNWDKUUOGGTFB-UHFFFAOYSA-N -2 3 370.320 2.491 20 50 FEGDHL O=C(NN=c1[n-]c(C(F)(F)F)cs1)Nc1cccc(-c2nn[n-]n2)c1 ZINC000823285498 606719311 /nfs/dbraw/zinc/71/93/11/606719311.db2.gz UNNWDKUUOGGTFB-UHFFFAOYSA-N -2 3 370.320 2.491 20 50 FEGDHL