smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cn(C2CN(C(=O)Cc3ccc([O-])c(F)c3)C2)c(=O)[n-]c1=O ZINC000530271577 270008280 /nfs/dbraw/zinc/00/82/80/270008280.db2.gz JIKGFQUSPHGUHD-UHFFFAOYSA-N -2 3 344.302 0.291 20 30 ECEDHL C[C@]1(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c([O-])c2)NC(=O)[N-]C1=O ZINC000342482216 267262390 /nfs/dbraw/zinc/26/23/90/267262390.db2.gz IDRONTVLFUTBID-YVEFUNNKSA-N -2 3 342.355 0.857 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000166493304 436937774 /nfs/dbraw/zinc/93/77/74/436937774.db2.gz LGSCJYGFCSOYBS-MRVPVSSYSA-N -3 3 332.721 0.418 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]CCCC#N)c(F)c1 ZINC000343999547 437717274 /nfs/dbraw/zinc/71/72/74/437717274.db2.gz YZZFPOXBZOREKD-UHFFFAOYSA-N -2 3 335.382 0.779 20 30 ECEDHL O=C(N[C@H]1CCN([O-])C1=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816695820 587320333 /nfs/dbraw/zinc/32/03/33/587320333.db2.gz LRJAHWFSCVACTB-RYUDHWBXSA-N -2 3 333.344 0.103 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000822693633 587675939 /nfs/dbraw/zinc/67/59/39/587675939.db2.gz IGSMKMZRMNUUDW-SSDOTTSWSA-N -2 3 327.329 0.867 20 30 ECEDHL O=S(=O)(Cc1ccccc1)[N-]N=Cc1ccc(-c2nnn[n-]2)o1 ZINC000823566233 587730747 /nfs/dbraw/zinc/73/07/47/587730747.db2.gz CDLZKNHXXGAJSP-UHFFFAOYSA-N -2 3 332.345 0.913 20 30 ECEDHL O=S(=O)(Cc1ccccc1)[N-]N=Cc1ccc(-c2nn[n-]n2)o1 ZINC000823566233 587730749 /nfs/dbraw/zinc/73/07/49/587730749.db2.gz CDLZKNHXXGAJSP-UHFFFAOYSA-N -2 3 332.345 0.913 20 30 ECEDHL C#CCCN1CCC([N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1 ZINC000825609088 587952864 /nfs/dbraw/zinc/95/28/64/587952864.db2.gz UANBRHAUSJMTID-UHFFFAOYSA-N -2 3 326.374 0.744 20 30 ECEDHL C#CCO[N-]C(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000855602987 589638716 /nfs/dbraw/zinc/63/87/16/589638716.db2.gz IIYQCHCIUMSSKE-UHFFFAOYSA-N -2 3 330.312 0.700 20 30 ECEDHL N#Cc1ncccc1S(=O)(=O)[N-]c1ccc(-c2nnn[n-]2)cc1 ZINC000372965345 268331257 /nfs/dbraw/zinc/33/12/57/268331257.db2.gz MABXKTQRXWAKIQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ncccc1S(=O)(=O)[N-]c1ccc(-c2nn[n-]n2)cc1 ZINC000372965345 268331260 /nfs/dbraw/zinc/33/12/60/268331260.db2.gz MABXKTQRXWAKIQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000548532235 302307333 /nfs/dbraw/zinc/30/73/33/302307333.db2.gz MTTHJGAZLZWHAW-BXKDBHETSA-N -2 3 342.348 0.855 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000548532237 302307374 /nfs/dbraw/zinc/30/73/74/302307374.db2.gz MTTHJGAZLZWHAW-JOYOIKCWSA-N -2 3 342.348 0.855 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]CCc1nc(=O)o[n-]1 ZINC000439190554 438501963 /nfs/dbraw/zinc/50/19/63/438501963.db2.gz OTMSLXJAJXXJKS-UHFFFAOYSA-N -2 3 328.737 0.409 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cnc(NC(C)=O)s1)C(=O)[O-] ZINC000575872366 438758424 /nfs/dbraw/zinc/75/84/24/438758424.db2.gz NFVYTOGNZYFHKS-QMMMGPOBSA-N -2 3 331.375 0.246 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)C(=O)[O-])s1 ZINC000571503385 439507641 /nfs/dbraw/zinc/50/76/41/439507641.db2.gz BAHDGFOBOWZJSS-WCBMZHEXSA-N -2 3 330.387 0.778 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cn(C)c(C(C)C)n1)C(=O)[O-] ZINC000646046935 440981881 /nfs/dbraw/zinc/98/18/81/440981881.db2.gz KEWZGFBIRPZPQJ-SNVBAGLBSA-N -2 3 331.394 0.478 20 30 ECEDHL Cc1c([C@@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cnn1C ZINC000566952599 322562035 /nfs/dbraw/zinc/56/20/35/322562035.db2.gz VFZDVPKGFUGGDG-LLVKDONJSA-N -2 3 340.386 0.766 20 30 ECEDHL COC(=O)c1ccc([O-])c(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c1 ZINC000731155973 578310948 /nfs/dbraw/zinc/31/09/48/578310948.db2.gz XPOVHYIJLZLBGS-UHFFFAOYSA-N -2 3 328.288 0.370 20 30 ECEDHL Cc1nccn1CCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000737500543 578500552 /nfs/dbraw/zinc/50/05/52/578500552.db2.gz PEEANKNKTASKAK-UHFFFAOYSA-N -2 3 326.324 0.385 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000737695759 578517617 /nfs/dbraw/zinc/51/76/17/578517617.db2.gz WERUVFXFNKLOKP-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000737695759 578517618 /nfs/dbraw/zinc/51/76/18/578517618.db2.gz WERUVFXFNKLOKP-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL N#Cc1ccc([N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)nc1 ZINC000737721104 578519647 /nfs/dbraw/zinc/51/96/47/578519647.db2.gz GWGHVZOTDGNTJS-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc([N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)nc1 ZINC000737721104 578519648 /nfs/dbraw/zinc/51/96/48/578519648.db2.gz GWGHVZOTDGNTJS-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N)CC(=O)[O-] ZINC000780285303 578690801 /nfs/dbraw/zinc/69/08/01/578690801.db2.gz GZVIGRVLFBGNGE-CYBMUJFWSA-N -2 3 346.792 0.963 20 30 ECEDHL Cn1ncc2c1nc(N=NCc1ccc(OCC(=O)[O-])cc1)[n-]c2=O ZINC000769818261 579152819 /nfs/dbraw/zinc/15/28/19/579152819.db2.gz IWWHODRQXPMGSI-UHFFFAOYSA-N -2 3 342.315 0.978 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCC(=O)[O-])ccc1F ZINC000738492279 579633849 /nfs/dbraw/zinc/63/38/49/579633849.db2.gz SRRLEEABIPQTPB-UHFFFAOYSA-N -2 3 330.337 0.495 20 30 ECEDHL CC[C@@H](C(=O)[O-])N(C)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000846714307 589220023 /nfs/dbraw/zinc/22/00/23/589220023.db2.gz LXISWEXJFGIHJN-JTQLQIEISA-N -2 3 339.373 0.047 20 30 ECEDHL COC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000294448776 201346732 /nfs/dbraw/zinc/34/67/32/201346732.db2.gz OPPAXZHVWYTLPC-SECBINFHSA-N -2 3 346.748 0.506 20 30 ECEDHL CO[C@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC(=O)[O-] ZINC000530436133 269760578 /nfs/dbraw/zinc/76/05/78/269760578.db2.gz HUZLETNOHMXDFD-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL C[C@@]1(C[C@H]2CCCN2C(=O)c2ccc(C#N)c([O-])c2)NC(=O)[N-]C1=O ZINC000342482208 267118799 /nfs/dbraw/zinc/11/87/99/267118799.db2.gz IDRONTVLFUTBID-PXAZEXFGSA-N -2 3 342.355 0.857 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000547884677 302274710 /nfs/dbraw/zinc/27/47/10/302274710.db2.gz LENVYWJQFSPDMC-MRVPVSSYSA-N -3 3 330.293 0.151 20 30 ECEDHL COC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000590898810 438966965 /nfs/dbraw/zinc/96/69/65/438966965.db2.gz LSQNUOYOHWFUHU-SECBINFHSA-N -2 3 346.748 0.506 20 30 ECEDHL Cc1ncsc1[C@@H]([N-]S(=O)(=O)c1ccc(C#N)nc1)C(=O)[O-] ZINC000527052206 439253098 /nfs/dbraw/zinc/25/30/98/439253098.db2.gz PFYHDWIJQLFFNI-SNVBAGLBSA-N -2 3 338.370 0.822 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC(=O)[O-] ZINC000548027924 322146894 /nfs/dbraw/zinc/14/68/94/322146894.db2.gz BYKVTINNXOIRJW-CYBMUJFWSA-N -2 3 346.792 0.963 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000569897685 322668627 /nfs/dbraw/zinc/66/86/27/322668627.db2.gz DVOGGSCEQAUQFF-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL O=C(NCC#CCNC(=O)c1cncc([O-])c1)c1cncc([O-])c1 ZINC000681537284 549269899 /nfs/dbraw/zinc/26/98/99/549269899.db2.gz LWGRYNMIDFGZBT-UHFFFAOYSA-N -2 3 326.312 0.051 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000762050200 579534882 /nfs/dbraw/zinc/53/48/82/579534882.db2.gz LINRWVWZDKJAPC-INIZCTEOSA-N -2 3 331.328 0.454 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000762049968 579534938 /nfs/dbraw/zinc/53/49/38/579534938.db2.gz HVERJZWLBGESHF-UHFFFAOYSA-N -2 3 330.337 0.910 20 30 ECEDHL COC[C@H](C)NC(=S)NN=C1C(=O)[N-]c2c1ccc([O-])c2F ZINC000841609155 588996543 /nfs/dbraw/zinc/99/65/43/588996543.db2.gz NZJWNURLEZVSAR-LURJTMIESA-N -2 3 326.353 0.687 20 30 ECEDHL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H]1CCCN([O-])C1=O ZINC000816755217 587323723 /nfs/dbraw/zinc/32/37/23/587323723.db2.gz VSCRLXVXLFUJDP-YUMQZZPRSA-N -2 3 325.287 0.186 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000821378302 587589882 /nfs/dbraw/zinc/58/98/82/587589882.db2.gz LPUNLSIEVJPBLK-JTQLQIEISA-N -2 3 348.388 0.793 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000821378302 587589883 /nfs/dbraw/zinc/58/98/83/587589883.db2.gz LPUNLSIEVJPBLK-JTQLQIEISA-N -2 3 348.388 0.793 20 30 ECEDHL N#CCCC[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000826381412 588036738 /nfs/dbraw/zinc/03/67/38/588036738.db2.gz KQJQBFCFTSQZQC-UHFFFAOYSA-N -2 3 328.304 0.727 20 30 ECEDHL N#CCCC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000826381412 588036740 /nfs/dbraw/zinc/03/67/40/588036740.db2.gz KQJQBFCFTSQZQC-UHFFFAOYSA-N -2 3 328.304 0.727 20 30 ECEDHL C=C(C)CO[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000846534253 589210835 /nfs/dbraw/zinc/21/08/35/589210835.db2.gz XNSAKGDIJISESC-UHFFFAOYSA-N -2 3 329.334 0.497 20 30 ECEDHL C=C(Cl)C[C@@H]([N-]S(=O)(=O)c1cnn([C@H]2CCOC2)c1)C(=O)[O-] ZINC000863421481 590013223 /nfs/dbraw/zinc/01/32/23/590013223.db2.gz YMPZGKPPSDGHQW-GXSJLCMTSA-N -2 3 349.796 0.719 20 30 ECEDHL C=CCN1CCC(NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CC1 ZINC000073436597 436078123 /nfs/dbraw/zinc/07/81/23/436078123.db2.gz QMMXOCOLEYYPRX-UHFFFAOYSA-N -2 3 343.387 0.712 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]2CCOC2)c1 ZINC000548207567 302289905 /nfs/dbraw/zinc/28/99/05/302289905.db2.gz MHHXDHRWBGOCKN-SKDRFNHKSA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000548532236 302307244 /nfs/dbraw/zinc/30/72/44/302307244.db2.gz MTTHJGAZLZWHAW-CABZTGNLSA-N -2 3 342.348 0.855 20 30 ECEDHL C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000548589695 302311937 /nfs/dbraw/zinc/31/19/37/302311937.db2.gz CQYJQOCQUVJAPR-QMMMGPOBSA-N -2 3 327.318 0.998 20 30 ECEDHL C=C[C@@H](CO)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000349805135 438181384 /nfs/dbraw/zinc/18/13/84/438181384.db2.gz WLJNXGGOMKUDJM-QMMMGPOBSA-N -2 3 338.382 0.022 20 30 ECEDHL C[N-]S(=O)(=O)c1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)c(C)o1 ZINC000433958865 438273615 /nfs/dbraw/zinc/27/36/15/438273615.db2.gz JCCGHRDPUGOJQJ-UHFFFAOYSA-N -2 3 334.317 0.215 20 30 ECEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cnc(NC(C)=O)s1 ZINC000577615667 438856469 /nfs/dbraw/zinc/85/64/69/438856469.db2.gz VWKAGPWKICPLQH-MRVPVSSYSA-N -2 3 333.391 0.799 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C2(C#N)CC2)c(F)c1 ZINC000533689359 439527203 /nfs/dbraw/zinc/52/72/03/439527203.db2.gz ABHZCSPQZLYPDQ-UHFFFAOYSA-N -2 3 333.366 0.532 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000543787870 439565142 /nfs/dbraw/zinc/56/51/42/439565142.db2.gz YXYAHZLAKJQWGY-SNVBAGLBSA-N -2 3 345.398 0.235 20 30 ECEDHL C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000584841103 439622361 /nfs/dbraw/zinc/62/23/61/439622361.db2.gz CQZKPPNMPJTXKY-KOLCDFICSA-N -2 3 342.329 0.915 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630326384 440879612 /nfs/dbraw/zinc/87/96/12/440879612.db2.gz PFKCARACPFEEDI-VHSXEESVSA-N -2 3 346.430 0.951 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000630319644 440880682 /nfs/dbraw/zinc/88/06/82/440880682.db2.gz FABXUNLXCHNDEP-SJKOYZFVSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1OC)C(=O)[O-] ZINC000646046695 440983008 /nfs/dbraw/zinc/98/30/08/440983008.db2.gz MAJZIHUITOCUAI-JTQLQIEISA-N -2 3 333.337 0.768 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]2CCOC2)c(F)c1 ZINC000548204865 322150879 /nfs/dbraw/zinc/15/08/79/322150879.db2.gz SPLUJPLPFRHDGC-JOYOIKCWSA-N -2 3 328.321 0.465 20 30 ECEDHL Cc1c([C@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cnn1C ZINC000566952601 322562038 /nfs/dbraw/zinc/56/20/38/322562038.db2.gz VFZDVPKGFUGGDG-NSHDSACASA-N -2 3 340.386 0.766 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000776505465 579282580 /nfs/dbraw/zinc/28/25/80/579282580.db2.gz ZKRJCOMTCCQFLR-SKDRFNHKSA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000776532399 579283081 /nfs/dbraw/zinc/28/30/81/579283081.db2.gz CWYASBODUUZPOA-JOYOIKCWSA-N -2 3 342.348 0.855 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cnc(Cl)c(OC)c1)C(=O)[O-] ZINC000776586490 579285015 /nfs/dbraw/zinc/28/50/15/579285015.db2.gz BYECOTBCAXOAHL-VIFPVBQESA-N -2 3 332.765 0.889 20 30 ECEDHL C[C@H](C(=O)[O-])N(C)C(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000817750153 587382790 /nfs/dbraw/zinc/38/27/90/587382790.db2.gz DBFVXTRUEXZXBP-SECBINFHSA-N -2 3 339.373 0.047 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2F)nn1 ZINC000826461012 588053736 /nfs/dbraw/zinc/05/37/36/588053736.db2.gz BSDRELJBABWYED-DUXPYHPUSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2F)nn1 ZINC000826461012 588053737 /nfs/dbraw/zinc/05/37/37/588053737.db2.gz BSDRELJBABWYED-DUXPYHPUSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)nn1 ZINC000826461043 588053836 /nfs/dbraw/zinc/05/38/36/588053836.db2.gz CSIGOVXAOOTIFI-OWOJBTEDSA-N -2 3 331.317 0.500 20 30 ECEDHL CCC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000275085863 436921907 /nfs/dbraw/zinc/92/19/07/436921907.db2.gz ZPTHDPDXKVOZRG-LLVKDONJSA-N -2 3 328.321 0.798 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)C(=O)[O-])c(C(F)(F)F)c1 ZINC000275312424 436953634 /nfs/dbraw/zinc/95/36/34/436953634.db2.gz RLCBMYXIBKBVIN-QMMMGPOBSA-N -2 3 338.263 0.301 20 30 ECEDHL Cc1ncc(S(=O)(=O)[N-][C@@H](CC(F)(F)F)C(=O)[O-])cc1C#N ZINC000390488322 438431764 /nfs/dbraw/zinc/43/17/64/438431764.db2.gz HGOVQIBASYNXDT-VIFPVBQESA-N -2 3 337.279 0.946 20 30 ECEDHL COC(=O)Cc1n[n-]c([N-]S(=O)(=O)c2cccc(CC#N)c2)n1 ZINC000590591831 438939832 /nfs/dbraw/zinc/93/98/32/438939832.db2.gz DOTYHUNGSTZILJ-UHFFFAOYSA-N -2 3 335.345 0.387 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C[C@@H]2CCOC2)C(=O)[O-])s1 ZINC000571503386 439506694 /nfs/dbraw/zinc/50/66/94/439506694.db2.gz BAHDGFOBOWZJSS-WPRPVWTQSA-N -2 3 330.387 0.778 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-] ZINC000547879386 322141747 /nfs/dbraw/zinc/14/17/47/322141747.db2.gz LVTOJDQQZJYCRE-MRVPVSSYSA-N -3 3 332.721 0.418 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1ccc(C#N)cc1F)CC(=O)[O-] ZINC000548356426 322156105 /nfs/dbraw/zinc/15/61/05/322156105.db2.gz DSAZYHBOGFIHMJ-CYBMUJFWSA-N -2 3 330.337 0.449 20 30 ECEDHL Cn1ncc2c1nc(N=NCc1cccc(OCC(=O)[O-])c1)[n-]c2=O ZINC000769816289 579152721 /nfs/dbraw/zinc/15/27/21/579152721.db2.gz DRINWTDDWOHNTC-UHFFFAOYSA-N -2 3 342.315 0.978 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cnc(Cl)c(OC)c1)C(=O)[O-] ZINC000776586489 579284922 /nfs/dbraw/zinc/28/49/22/579284922.db2.gz BYECOTBCAXOAHL-SECBINFHSA-N -2 3 332.765 0.889 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000762047232 579534916 /nfs/dbraw/zinc/53/49/16/579534916.db2.gz FSJVMZNLNZNFHK-UHFFFAOYSA-N -2 3 331.328 0.591 20 30 ECEDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1nn(C)cc1C#N ZINC000822153549 587645897 /nfs/dbraw/zinc/64/58/97/587645897.db2.gz MRVYWJZWDHOGGX-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1nn(C)cc1C#N ZINC000822153549 587645898 /nfs/dbraw/zinc/64/58/98/587645898.db2.gz MRVYWJZWDHOGGX-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1nn(C)cc1-c1nnn[n-]1 ZINC000822162057 587646421 /nfs/dbraw/zinc/64/64/21/587646421.db2.gz WZBKHCLAARPJLH-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000822665266 587673382 /nfs/dbraw/zinc/67/33/82/587673382.db2.gz LYRGXMFUEDHKIT-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000822665266 587673384 /nfs/dbraw/zinc/67/33/84/587673384.db2.gz LYRGXMFUEDHKIT-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2)nn1 ZINC000823387650 587719235 /nfs/dbraw/zinc/71/92/35/587719235.db2.gz SJPWZQQUQZPRLX-AATRIKPKSA-N -2 3 325.288 0.439 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2)nn1 ZINC000823387650 587719237 /nfs/dbraw/zinc/71/92/37/587719237.db2.gz SJPWZQQUQZPRLX-AATRIKPKSA-N -2 3 325.288 0.439 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@H](C)Oc1ccccc1-c1nnn[n-]1 ZINC000823932380 587845136 /nfs/dbraw/zinc/84/51/36/587845136.db2.gz WAFHPFGQKONFCD-VIFPVBQESA-N -2 3 337.361 0.266 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@H](C)Oc1ccccc1-c1nn[n-]n1 ZINC000823932380 587845137 /nfs/dbraw/zinc/84/51/37/587845137.db2.gz WAFHPFGQKONFCD-VIFPVBQESA-N -2 3 337.361 0.266 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000825710784 587957240 /nfs/dbraw/zinc/95/72/40/587957240.db2.gz BAACHSWLIWFIJX-VIFPVBQESA-N -2 3 328.394 0.877 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)C=Cc1ccccc1-c1nnn[n-]1 ZINC000826381521 588036405 /nfs/dbraw/zinc/03/64/05/588036405.db2.gz OWTSABVMONOBRF-BQYQJAHWSA-N -2 3 346.372 0.630 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)C=Cc1ccccc1-c1nn[n-]n1 ZINC000826381521 588036406 /nfs/dbraw/zinc/03/64/06/588036406.db2.gz OWTSABVMONOBRF-BQYQJAHWSA-N -2 3 346.372 0.630 20 30 ECEDHL CC[C@@H](OC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000833645690 588556422 /nfs/dbraw/zinc/55/64/22/588556422.db2.gz PONTYXAASDEXGP-SNVBAGLBSA-N -2 3 340.357 0.522 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C1CN(C(=O)[O-])C1 ZINC000833969340 588582720 /nfs/dbraw/zinc/58/27/20/588582720.db2.gz CLHAANHZENZZHL-UHFFFAOYSA-N -2 3 326.290 0.107 20 30 ECEDHL C=C(Cl)C[C@H]([N-]S(=O)(=O)c1cnn([C@@H]2CCOC2)c1)C(=O)[O-] ZINC000863421483 590013285 /nfs/dbraw/zinc/01/32/85/590013285.db2.gz YMPZGKPPSDGHQW-KOLCDFICSA-N -2 3 349.796 0.719 20 30 ECEDHL C#CCCN1CCN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CC1 ZINC000266866213 201221793 /nfs/dbraw/zinc/22/17/93/201221793.db2.gz WGGYJDKLHHATFB-UHFFFAOYSA-N -2 3 341.371 0.526 20 30 ECEDHL CO[C@H](C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC(=O)[O-] ZINC000232107590 296725091 /nfs/dbraw/zinc/72/50/91/296725091.db2.gz BIMMYQXMVOZPPI-VIFPVBQESA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000274920321 436894021 /nfs/dbraw/zinc/89/40/21/436894021.db2.gz BDZFGXYZGLXCLK-QMMMGPOBSA-N -3 3 346.748 0.665 20 30 ECEDHL COC(=O)c1cc(S(=O)(=O)[N-]c2c(C#N)cnn2C)ccc1[O-] ZINC000438241617 438472913 /nfs/dbraw/zinc/47/29/13/438472913.db2.gz YBMFYHBBBTULQK-UHFFFAOYSA-N -2 3 336.329 0.585 20 30 ECEDHL CCC[C@H](O)[C@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-] ZINC000547912057 438721407 /nfs/dbraw/zinc/72/14/07/438721407.db2.gz FLBNJVCVAFYSKT-RYUDHWBXSA-N -2 3 332.422 0.994 20 30 ECEDHL C[C@H](C#N)C[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000531302407 439508116 /nfs/dbraw/zinc/50/81/16/439508116.db2.gz NDPCMFJTENCALC-MRVPVSSYSA-N -2 3 335.382 0.635 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(F)(F)F)c1 ZINC000573412484 439644761 /nfs/dbraw/zinc/64/47/61/439644761.db2.gz KXPOZEHDGVAUTM-MRVPVSSYSA-N -2 3 337.279 0.885 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC(=O)[O-] ZINC000548027925 322146989 /nfs/dbraw/zinc/14/69/89/322146989.db2.gz BYKVTINNXOIRJW-ZDUSSCGKSA-N -2 3 346.792 0.963 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]2CCOC2)c(F)c1 ZINC000548204866 322150660 /nfs/dbraw/zinc/15/06/60/322150660.db2.gz SPLUJPLPFRHDGC-SKDRFNHKSA-N -2 3 328.321 0.465 20 30 ECEDHL CS(=O)(=O)[N-]c1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)ccc1F ZINC000725883811 578134498 /nfs/dbraw/zinc/13/44/98/578134498.db2.gz QGAIQPUDKYRHIN-UHFFFAOYSA-N -2 3 348.319 0.916 20 30 ECEDHL C=CCN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)c1cc(=O)[nH][n-]1 ZINC000735419228 578383839 /nfs/dbraw/zinc/38/38/39/578383839.db2.gz QOBBBHQLAUFGQY-UHFFFAOYSA-N -2 3 325.332 0.257 20 30 ECEDHL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)c1cc(=O)[nH][n-]1 ZINC000735419228 578383840 /nfs/dbraw/zinc/38/38/40/578383840.db2.gz QOBBBHQLAUFGQY-UHFFFAOYSA-N -2 3 325.332 0.257 20 30 ECEDHL COc1ccc(C=NNc2nnc(C)c(=O)[n-]2)cc1-c1nnn[n-]1 ZINC000737081756 578477123 /nfs/dbraw/zinc/47/71/23/578477123.db2.gz AZGQFINQEIBQSU-UHFFFAOYSA-N -2 3 327.308 0.520 20 30 ECEDHL COc1ccc(C=NNc2nnc(C)c(=O)[n-]2)cc1-c1nn[n-]n1 ZINC000737081756 578477124 /nfs/dbraw/zinc/47/71/24/578477124.db2.gz AZGQFINQEIBQSU-UHFFFAOYSA-N -2 3 327.308 0.520 20 30 ECEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(-c2nn[n-]n2)nc1 ZINC000737673773 578515393 /nfs/dbraw/zinc/51/53/93/578515393.db2.gz RDIKBYDDAGDLEE-JTQLQIEISA-N -2 3 334.299 0.618 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000819857284 587493304 /nfs/dbraw/zinc/49/33/04/587493304.db2.gz VDKBMXWYEFGEIV-JKSUJKDBSA-N -2 3 344.327 0.684 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000819847400 587493341 /nfs/dbraw/zinc/49/33/41/587493341.db2.gz LXVODGLAGSHUJY-JKSUJKDBSA-N -2 3 344.327 0.684 20 30 ECEDHL C=CCN(Cc1nc(=O)n(C)[n-]1)Cc1cccc(-c2nnn[n-]2)c1 ZINC000823914172 587844293 /nfs/dbraw/zinc/84/42/93/587844293.db2.gz CEXNBVDTQNCLAG-UHFFFAOYSA-N -2 3 326.364 0.477 20 30 ECEDHL C=CCN(Cc1nc(=O)n(C)[n-]1)Cc1cccc(-c2nn[n-]n2)c1 ZINC000823914172 587844294 /nfs/dbraw/zinc/84/42/94/587844294.db2.gz CEXNBVDTQNCLAG-UHFFFAOYSA-N -2 3 326.364 0.477 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H]1CCN(C(=O)[O-])C1 ZINC000833970393 588582810 /nfs/dbraw/zinc/58/28/10/588582810.db2.gz RNBNQZPOAJYLRE-MRVPVSSYSA-N -2 3 340.317 0.497 20 30 ECEDHL N#CC1(CC(=O)[N-]S(=O)(=O)c2ccc3n[n-]nc3c2)CCOCC1 ZINC000851017968 589393283 /nfs/dbraw/zinc/39/32/83/589393283.db2.gz ZRQZYRUQDBCYQP-UHFFFAOYSA-N -2 3 349.372 0.473 20 30 ECEDHL CSc1nc(C2CC2)cc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c1C#N ZINC000854610416 589595232 /nfs/dbraw/zinc/59/52/32/589595232.db2.gz HLWVWTAELUPCHO-UHFFFAOYSA-N -2 3 332.345 0.939 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](CC)C(=O)[O-])ccc1F ZINC000268946240 201229246 /nfs/dbraw/zinc/22/92/46/201229246.db2.gz WIMNONLECHGLQW-NSHDSACASA-N -2 3 344.364 0.883 20 30 ECEDHL C=CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-] ZINC000274886276 201272574 /nfs/dbraw/zinc/27/25/74/201272574.db2.gz DYAXSQQELFRNKK-VIFPVBQESA-N -2 3 330.318 0.911 20 30 ECEDHL CCCc1cc(=O)n2[n-]c([N-]S(=O)(=O)c3ccc(C#N)o3)nc2n1 ZINC000342660101 266083003 /nfs/dbraw/zinc/08/30/03/266083003.db2.gz NHXXBXGKRNRAGB-UHFFFAOYSA-N -2 3 348.344 0.636 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2ccc(Cc3nnn[n-]3)cc2)c1 ZINC000357169664 437928106 /nfs/dbraw/zinc/92/81/06/437928106.db2.gz KLSRHXLNOXCWEO-UHFFFAOYSA-N -2 3 341.356 0.858 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2ccc(Cc3nn[n-]n3)cc2)c1 ZINC000357169664 437928107 /nfs/dbraw/zinc/92/81/07/437928107.db2.gz KLSRHXLNOXCWEO-UHFFFAOYSA-N -2 3 341.356 0.858 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cccc(OC)c1F)C(=O)[O-] ZINC000656179647 440741582 /nfs/dbraw/zinc/74/15/82/440741582.db2.gz WUOFMCZSZVYCJT-VIFPVBQESA-N -2 3 333.337 0.768 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1C=C[C@@H](C(=O)[O-])C1 ZINC000548230095 322151891 /nfs/dbraw/zinc/15/18/91/322151891.db2.gz BLBQMRAUIMYDCG-BDAKNGLRSA-N -2 3 337.313 0.774 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000736615751 578442140 /nfs/dbraw/zinc/44/21/40/578442140.db2.gz MYQDIPKMGXHGAS-LLVKDONJSA-N -2 3 343.347 0.127 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)CC(=O)[O-])ccc1F ZINC000737532997 578504260 /nfs/dbraw/zinc/50/42/60/578504260.db2.gz YAHVYWFNOTZHKJ-UHFFFAOYSA-N -2 3 330.337 0.447 20 30 ECEDHL CC[C@@](C)(NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000766963440 579098256 /nfs/dbraw/zinc/09/82/56/579098256.db2.gz CTEZXAAQWHADJA-CQSZACIVSA-N -2 3 339.373 0.095 20 30 ECEDHL CC[C@](C)(NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000766963438 579098275 /nfs/dbraw/zinc/09/82/75/579098275.db2.gz CTEZXAAQWHADJA-AWEZNQCLSA-N -2 3 339.373 0.095 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)C(=O)[O-])ccc1F ZINC000738492790 579633968 /nfs/dbraw/zinc/63/39/68/579633968.db2.gz YZPJSPQDAHNRJG-QMMMGPOBSA-N -2 3 330.337 0.493 20 30 ECEDHL O=C([O-])CCCOC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000738581123 579639727 /nfs/dbraw/zinc/63/97/27/579639727.db2.gz QNTQXWJNZHJZOH-UHFFFAOYSA-N -2 3 326.330 0.133 20 30 ECEDHL C#CCO[N-]C(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000812786434 587242878 /nfs/dbraw/zinc/24/28/78/587242878.db2.gz JYUVKBMTHPFEPO-UHFFFAOYSA-N -2 3 337.184 0.953 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cn1C ZINC000821378727 587590010 /nfs/dbraw/zinc/59/00/10/587590010.db2.gz SMVDUJCPSOLQKJ-LLVKDONJSA-N -2 3 345.363 0.070 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cn1C ZINC000821378727 587590012 /nfs/dbraw/zinc/59/00/12/587590012.db2.gz SMVDUJCPSOLQKJ-LLVKDONJSA-N -2 3 345.363 0.070 20 30 ECEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000824315690 587867450 /nfs/dbraw/zinc/86/74/50/587867450.db2.gz ULYOYSRWWBLWMI-LLVKDONJSA-N -2 3 345.363 0.449 20 30 ECEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000824315690 587867452 /nfs/dbraw/zinc/86/74/52/587867452.db2.gz ULYOYSRWWBLWMI-LLVKDONJSA-N -2 3 345.363 0.449 20 30 ECEDHL COCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)cc1C ZINC000826160054 588002980 /nfs/dbraw/zinc/00/29/80/588002980.db2.gz DABYAIYKMJAZPV-LBPRGKRZSA-N -2 3 328.332 0.260 20 30 ECEDHL COCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826160054 588002982 /nfs/dbraw/zinc/00/29/82/588002982.db2.gz DABYAIYKMJAZPV-LBPRGKRZSA-N -2 3 328.332 0.260 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)[nH]2)CCCC1 ZINC000826379950 588036756 /nfs/dbraw/zinc/03/67/56/588036756.db2.gz HZUYEJRVIMXSKB-UHFFFAOYSA-N -2 3 349.376 0.338 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)[nH]2)CCCC1 ZINC000826379950 588036758 /nfs/dbraw/zinc/03/67/58/588036758.db2.gz HZUYEJRVIMXSKB-UHFFFAOYSA-N -2 3 349.376 0.338 20 30 ECEDHL Cc1nc(C)c(CCC(=O)N2CCN(C(=O)[O-])C[C@H]2C#N)c(=O)[n-]1 ZINC000830715429 588383021 /nfs/dbraw/zinc/38/30/21/588383021.db2.gz DGDGYURNTRWSOB-LLVKDONJSA-N -2 3 333.348 0.446 20 30 ECEDHL C=CC[C@@H](CO)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1OC ZINC000833369632 588536852 /nfs/dbraw/zinc/53/68/52/588536852.db2.gz BOLZICMNOATTHB-MRVPVSSYSA-N -2 3 335.403 0.918 20 30 ECEDHL O=C([O-])C1=CC[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000864163620 590058127 /nfs/dbraw/zinc/05/81/27/590058127.db2.gz VIXRAAIIKHELFG-JTQLQIEISA-N -2 3 349.368 0.015 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]2CCOC2)c1 ZINC000548207564 302290042 /nfs/dbraw/zinc/29/00/42/302290042.db2.gz MHHXDHRWBGOCKN-BXKDBHETSA-N -2 3 344.776 0.980 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCCC(=O)[O-])ccc1F ZINC000299424810 437077760 /nfs/dbraw/zinc/07/77/60/437077760.db2.gz VRBQEEOLKSSVOJ-UHFFFAOYSA-N -2 3 344.364 0.885 20 30 ECEDHL C=CCn1cc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2C)nn1 ZINC000424601944 437979100 /nfs/dbraw/zinc/97/91/00/437979100.db2.gz QNRRETLGDVVOLZ-UHFFFAOYSA-N -2 3 326.334 0.542 20 30 ECEDHL COc1ccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c([O-])c1 ZINC000530266683 439495957 /nfs/dbraw/zinc/49/59/57/439495957.db2.gz PPCQEABXLOJFEF-UHFFFAOYSA-N -2 3 342.311 0.232 20 30 ECEDHL Cc1ncsc1[C@H]([N-]S(=O)(=O)c1cncc(C#N)c1)C(=O)[O-] ZINC000572569564 439593590 /nfs/dbraw/zinc/59/35/90/439593590.db2.gz LWZJFECNTIMGFF-JTQLQIEISA-N -2 3 338.370 0.822 20 30 ECEDHL C=CCn1cc(C[N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])o2)nn1 ZINC000663427210 440072037 /nfs/dbraw/zinc/07/20/37/440072037.db2.gz SNXGRCGJLNAOLJ-UHFFFAOYSA-N -2 3 326.334 0.542 20 30 ECEDHL COC(=O)CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000547879934 322141606 /nfs/dbraw/zinc/14/16/06/322141606.db2.gz LPKDCFRHIDYIIH-JTQLQIEISA-N -2 3 344.320 0.382 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])c(Cl)c1 ZINC000571730004 322731279 /nfs/dbraw/zinc/73/12/79/322731279.db2.gz NGAUSTUKHFYCDS-UHFFFAOYSA-N -2 3 345.764 0.081 20 30 ECEDHL CC(C)OCCS(=O)(=O)[N-]CC(=O)Nc1cc(C#N)ccc1[O-] ZINC000748856582 579330329 /nfs/dbraw/zinc/33/03/29/579330329.db2.gz NYUCCYMFCOMQIV-UHFFFAOYSA-N -2 3 341.389 0.547 20 30 ECEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1ccc(S(C)(=O)=O)nc1)C(=O)[O-] ZINC000794907703 578601156 /nfs/dbraw/zinc/60/11/56/578601156.db2.gz LNCPEHHPELIRJW-SNVBAGLBSA-N -2 3 348.402 0.183 20 30 ECEDHL Cc1c(Br)c(C)n([N-]C(=O)c2cn[n-]n2)c(=O)c1C#N ZINC000791171786 578887441 /nfs/dbraw/zinc/88/74/41/578887441.db2.gz ZIZFJWSGVNQTED-UHFFFAOYSA-N -2 3 337.137 0.601 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]OCc1cccnc1 ZINC000746937159 579846350 /nfs/dbraw/zinc/84/63/50/579846350.db2.gz OBDJPLVTLSCKOJ-UHFFFAOYSA-N -2 3 346.368 0.368 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816759891 587324704 /nfs/dbraw/zinc/32/47/04/587324704.db2.gz WZDRYBLCNLNVOV-STQMWFEESA-N -2 3 347.371 0.493 20 30 ECEDHL O=C(Cn1c(=O)c2ccccc2[n-]c1=S)N[C@H]1CCCN([O-])C1=O ZINC000820482873 587537475 /nfs/dbraw/zinc/53/74/75/587537475.db2.gz STTMCEHDYMDLEH-NSHDSACASA-N -2 3 348.384 0.182 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000822623085 587669844 /nfs/dbraw/zinc/66/98/44/587669844.db2.gz OGJBCJANBAXOCL-ZDUSSCGKSA-N -2 3 349.354 0.844 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000822623085 587669846 /nfs/dbraw/zinc/66/98/46/587669846.db2.gz OGJBCJANBAXOCL-ZDUSSCGKSA-N -2 3 349.354 0.844 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)CCc1ccc(-c2nnn[n-]2)cc1 ZINC000826381572 588036581 /nfs/dbraw/zinc/03/65/81/588036581.db2.gz QOQWSGDFKKAIEN-UHFFFAOYSA-N -2 3 348.388 0.549 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)CCc1ccc(-c2nn[n-]n2)cc1 ZINC000826381572 588036583 /nfs/dbraw/zinc/03/65/83/588036583.db2.gz QOQWSGDFKKAIEN-UHFFFAOYSA-N -2 3 348.388 0.549 20 30 ECEDHL CC[C@H](NC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000828926277 588209013 /nfs/dbraw/zinc/20/90/13/588209013.db2.gz GZNDIGXGFQEGTC-JTQLQIEISA-N -2 3 339.373 0.095 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]1CCOC1 ZINC000547875295 302273960 /nfs/dbraw/zinc/27/39/60/302273960.db2.gz BKIKYIGVFWQTHJ-QPUJVOFHSA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000548532238 302307188 /nfs/dbraw/zinc/30/71/88/302307188.db2.gz MTTHJGAZLZWHAW-SKDRFNHKSA-N -2 3 342.348 0.855 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)s1)C(=O)[O-] ZINC000275063105 436917248 /nfs/dbraw/zinc/91/72/48/436917248.db2.gz UZDSWLDUYBQEHN-QMMMGPOBSA-N -2 3 331.371 0.680 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-] ZINC000275084212 436919966 /nfs/dbraw/zinc/91/99/66/436919966.db2.gz ZIDRSJDDVADSNO-JTQLQIEISA-N -2 3 342.329 0.748 20 30 ECEDHL CC[C@@H](C#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000339408643 437464565 /nfs/dbraw/zinc/46/45/65/437464565.db2.gz CNRBPDZFXFLJPD-QMMMGPOBSA-N -2 3 335.382 0.778 20 30 ECEDHL C[C@]1(c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2)NC(=O)[N-]C1=O ZINC000431540548 438162317 /nfs/dbraw/zinc/16/23/17/438162317.db2.gz CAPYWXBRYUGMMR-MRXNPFEDSA-N -2 3 349.310 0.460 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)(C)c1nnn[n-]1 ZINC000359784809 438496858 /nfs/dbraw/zinc/49/68/58/438496858.db2.gz JYQSXUOUILEXTC-UHFFFAOYSA-N -2 3 329.364 0.773 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)(C)c1nn[n-]n1 ZINC000359784809 438496862 /nfs/dbraw/zinc/49/68/62/438496862.db2.gz JYQSXUOUILEXTC-UHFFFAOYSA-N -2 3 329.364 0.773 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]CC1(C(=O)[O-])CCC1 ZINC000560421418 322241300 /nfs/dbraw/zinc/24/13/00/322241300.db2.gz LHQVHSCINWGTTR-UHFFFAOYSA-N -2 3 339.329 1.000 20 30 ECEDHL Cc1ccc([O-])c(C=Nn2c(C)cc(C)c(-c3nnn[n-]3)c2=O)n1 ZINC000737363796 578493221 /nfs/dbraw/zinc/49/32/21/578493221.db2.gz DSFVLTKDRQYSCY-UHFFFAOYSA-N -2 3 325.332 0.936 20 30 ECEDHL Cc1ccc([O-])c(C=Nn2c(C)cc(C)c(-c3nn[n-]n3)c2=O)n1 ZINC000737363796 578493222 /nfs/dbraw/zinc/49/32/22/578493222.db2.gz DSFVLTKDRQYSCY-UHFFFAOYSA-N -2 3 325.332 0.936 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000776532397 579283094 /nfs/dbraw/zinc/28/30/94/579283094.db2.gz CWYASBODUUZPOA-BXKDBHETSA-N -2 3 342.348 0.855 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000776633977 579286834 /nfs/dbraw/zinc/28/68/34/579286834.db2.gz UNOIXNYBMXLZGN-MRVPVSSYSA-N -3 3 346.748 0.665 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000819848986 587493542 /nfs/dbraw/zinc/49/35/42/587493542.db2.gz WIDRXTWYKRBCLJ-ZBEGNZNMSA-N -2 3 344.327 0.380 20 30 ECEDHL C[C@@H](CC#N)[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000820220539 587517539 /nfs/dbraw/zinc/51/75/39/587517539.db2.gz WIIZMLLMGDWEDS-LURJTMIESA-N -2 3 328.304 0.725 20 30 ECEDHL C[C@@H](CC#N)[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000820220539 587517540 /nfs/dbraw/zinc/51/75/40/587517540.db2.gz WIIZMLLMGDWEDS-LURJTMIESA-N -2 3 328.304 0.725 20 30 ECEDHL O=c1nc(NN=Cc2ccc(-c3nnn[n-]3)s2)nc2[nH][n-]cc1-2 ZINC000823657028 587736562 /nfs/dbraw/zinc/73/65/62/587736562.db2.gz MCZLZQZJXTZPAE-UHFFFAOYSA-N -2 3 328.321 0.120 20 30 ECEDHL O=c1nc(NN=Cc2ccc(-c3nn[n-]n3)s2)nc2[nH][n-]cc1-2 ZINC000823657028 587736564 /nfs/dbraw/zinc/73/65/64/587736564.db2.gz MCZLZQZJXTZPAE-UHFFFAOYSA-N -2 3 328.321 0.120 20 30 ECEDHL Cc1cnn(C[C@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])c1 ZINC000844792112 589121389 /nfs/dbraw/zinc/12/13/89/589121389.db2.gz QGIWGOKTHCNPQT-VIFPVBQESA-N -2 3 340.386 0.556 20 30 ECEDHL COC(=O)C[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000275284535 436950772 /nfs/dbraw/zinc/95/07/72/436950772.db2.gz OPPAXZHVWYTLPC-VIFPVBQESA-N -2 3 346.748 0.506 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC(=O)[O-] ZINC000275647099 436995823 /nfs/dbraw/zinc/99/58/23/436995823.db2.gz NOPNYQJFOXVPRU-ZDUSSCGKSA-N -2 3 346.792 0.963 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])c(Cl)c1 ZINC000317225129 437191098 /nfs/dbraw/zinc/19/10/98/437191098.db2.gz GJNDLUPTBVTHHQ-VIFPVBQESA-N -2 3 345.764 0.209 20 30 ECEDHL CC(C)[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000340449011 437649428 /nfs/dbraw/zinc/64/94/28/437649428.db2.gz MNTWSYZAUPGZCD-LLVKDONJSA-N -2 3 327.318 0.854 20 30 ECEDHL C[C@@]1(c2cccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)c2)NC(=O)[N-]C1=O ZINC000495194149 438723502 /nfs/dbraw/zinc/72/35/02/438723502.db2.gz RHEHQRJNFBMBNK-INIZCTEOSA-N -2 3 349.310 0.460 20 30 ECEDHL CO[C@@H](C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)CC(=O)[O-] ZINC000530542323 439499703 /nfs/dbraw/zinc/49/97/03/439499703.db2.gz XWGQDOMLSYQMEM-MRVPVSSYSA-N -2 3 343.317 0.234 20 30 ECEDHL COC(=O)CN(CC(=O)[O-])C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000737603068 578510801 /nfs/dbraw/zinc/51/08/01/578510801.db2.gz HYGYDDXQMAHLIG-UHFFFAOYSA-N -2 3 349.343 0.295 20 30 ECEDHL O=C([O-])c1ccc2c(C=NNc3nc4[nH][n-]cc-4c(=O)n3)n[nH]c2c1 ZINC000765576156 579069115 /nfs/dbraw/zinc/06/91/15/579069115.db2.gz LLZRPMKBPQIDEP-UHFFFAOYSA-N -2 3 338.287 0.453 20 30 ECEDHL CC(=NNC1=NC(=O)C(=O)[N-]1)c1oc2cc(C)ccc2c1CC(=O)[O-] ZINC000814889859 587279869 /nfs/dbraw/zinc/27/98/69/587279869.db2.gz NRWRGFWJQVNBLJ-UHFFFAOYSA-N -2 3 342.311 0.694 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCN([O-])C1=O ZINC000816756111 587323629 /nfs/dbraw/zinc/32/36/29/587323629.db2.gz QDOZREDLQXBTRU-ZDUSSCGKSA-N -2 3 332.360 0.705 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000819811387 587492342 /nfs/dbraw/zinc/49/23/42/587492342.db2.gz NQMBTGIZHVNLFZ-QGZVFWFLSA-N -2 3 345.355 0.681 20 30 ECEDHL CC#CCC[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000823937385 587845217 /nfs/dbraw/zinc/84/52/17/587845217.db2.gz VNTDJKHNVBASAW-UHFFFAOYSA-N -2 3 327.316 0.837 20 30 ECEDHL CC#CCC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000823937385 587845218 /nfs/dbraw/zinc/84/52/18/587845218.db2.gz VNTDJKHNVBASAW-UHFFFAOYSA-N -2 3 327.316 0.837 20 30 ECEDHL CCc1ccccc1-n1cc([O-])c(C(=O)N[C@@H]2CCN([O-])C2=O)n1 ZINC000816693092 611283190 /nfs/dbraw/zinc/28/31/90/611283190.db2.gz BTOWTLGPDYTZRE-LLVKDONJSA-N -2 3 330.344 0.860 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1 ZINC000026267723 436163288 /nfs/dbraw/zinc/16/32/88/436163288.db2.gz QBDFOHUXGRKQBV-UHFFFAOYSA-N -2 3 330.329 0.777 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC(=O)[O-] ZINC000548356898 302297893 /nfs/dbraw/zinc/29/78/93/302297893.db2.gz PMHLQZIINAPTAI-ZDUSSCGKSA-N -2 3 346.792 0.963 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)CC(=O)[O-])ccc1F ZINC000268948551 437441555 /nfs/dbraw/zinc/44/15/55/437441555.db2.gz XWHRSANNPMLCND-VIFPVBQESA-N -2 3 344.364 0.883 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000578766445 438951168 /nfs/dbraw/zinc/95/11/68/438951168.db2.gz URNOVZSJWQPQRP-JTQLQIEISA-N -2 3 344.345 0.837 20 30 ECEDHL COC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccsc1C#N)C(=O)[O-] ZINC000593257640 439357794 /nfs/dbraw/zinc/35/77/94/439357794.db2.gz WEVRIAFMQGUGLD-SSDOTTSWSA-N -2 3 332.359 0.304 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000593257256 439357924 /nfs/dbraw/zinc/35/79/24/439357924.db2.gz BFNQKAONFIDPRH-IUCAKERBSA-N -2 3 330.387 0.778 20 30 ECEDHL C[C@@H](C#N)C[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000531302408 439508553 /nfs/dbraw/zinc/50/85/53/439508553.db2.gz NDPCMFJTENCALC-QMMMGPOBSA-N -2 3 335.382 0.635 20 30 ECEDHL CC(=NNC1=NC(=O)C(=O)[N-]1)c1cc(Br)cc(F)c1[O-] ZINC000783862153 578746895 /nfs/dbraw/zinc/74/68/95/578746895.db2.gz CKCOWDBPBVYSFM-UHFFFAOYSA-N -2 3 343.112 0.620 20 30 ECEDHL C#C[C@@H]([N-]S(=O)(=O)c1cccc(C(=O)[O-])c1F)[C@@H]1CCCO1 ZINC000906934250 586995416 /nfs/dbraw/zinc/99/54/16/586995416.db2.gz IGTCUTYIDKLSAJ-MNOVXSKESA-N -2 3 327.333 0.983 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000819857283 587493343 /nfs/dbraw/zinc/49/33/43/587493343.db2.gz VDKBMXWYEFGEIV-HZPDHXFCSA-N -2 3 344.327 0.684 20 30 ECEDHL C[C@H](C1CC1)n1[n-]ccc1=NC(=O)COC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC000820072836 587507054 /nfs/dbraw/zinc/50/70/54/587507054.db2.gz ZDKJOKWATSQLBF-QLJPJBMISA-N -2 3 348.359 0.762 20 30 ECEDHL C[C@@H](CC[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)NC(=O)[O-] ZINC000824803607 587894780 /nfs/dbraw/zinc/89/47/80/587894780.db2.gz SEPLYWDJRNQTHP-QMMMGPOBSA-N -2 3 342.333 0.791 20 30 ECEDHL C/C(=C/COC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000825764462 587959843 /nfs/dbraw/zinc/95/98/43/587959843.db2.gz FIRDFNVFZATQAI-TWGQIWQCSA-N -2 3 338.341 0.299 20 30 ECEDHL C=CCNC(=O)C[N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000833376609 588537124 /nfs/dbraw/zinc/53/71/24/588537124.db2.gz KFQSVYQASYISQI-UHFFFAOYSA-N -2 3 334.300 0.244 20 30 ECEDHL CCC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000360572974 270007119 /nfs/dbraw/zinc/00/71/19/270007119.db2.gz YTKNKLUOIXSENH-SECBINFHSA-N -2 3 327.318 0.998 20 30 ECEDHL COCC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000275029871 436912734 /nfs/dbraw/zinc/91/27/34/436912734.db2.gz FQESUDYAMMVTNI-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@]1(C(=O)[O-])CCOC1 ZINC000374444762 438210843 /nfs/dbraw/zinc/21/08/43/438210843.db2.gz VVHSCBHSNKFERI-LBPRGKRZSA-N -2 3 330.749 0.734 20 30 ECEDHL C[C@@]1(C[C@@H]2CCCN2C(=O)c2cc([O-])cc(C#N)c2)NC(=O)[N-]C1=O ZINC000588001408 438814814 /nfs/dbraw/zinc/81/48/14/438814814.db2.gz HYKGZFSKKXDSSL-SJCJKPOMSA-N -2 3 342.355 0.857 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000595998725 438912693 /nfs/dbraw/zinc/91/26/93/438912693.db2.gz WKMKEMJWZIZCBT-INIZCTEOSA-N -2 3 333.344 0.568 20 30 ECEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 ZINC000520353346 439079324 /nfs/dbraw/zinc/07/93/24/439079324.db2.gz WOYISGJSNFNNSQ-VIFPVBQESA-N -2 3 348.402 0.183 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000592368845 439212186 /nfs/dbraw/zinc/21/21/86/439212186.db2.gz AQHCTDIWXQNIHY-CYBMUJFWSA-N -2 3 333.344 0.520 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@@H](CN1CCCCC1)C(=O)[O-] ZINC000593259945 439356795 /nfs/dbraw/zinc/35/67/95/439356795.db2.gz MPJTYQBXPJIGBK-JTQLQIEISA-N -2 3 343.430 0.837 20 30 ECEDHL N#CCn1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cn1 ZINC000731596301 578313113 /nfs/dbraw/zinc/31/31/13/578313113.db2.gz AOWBLRQEVGUQLV-UHFFFAOYSA-N -2 3 331.313 0.091 20 30 ECEDHL C[C@H](CCC(=O)[O-])NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000777377202 579297529 /nfs/dbraw/zinc/29/75/29/579297529.db2.gz NGKBQMDOZJNASO-SECBINFHSA-N -2 3 339.373 0.095 20 30 ECEDHL CSc1nc(C)c(CCC(=O)N[C@H]2CCCN([O-])C2=O)c(=O)[n-]1 ZINC000820482343 587537343 /nfs/dbraw/zinc/53/73/43/587537343.db2.gz HQWLYWLMIBGSRW-JTQLQIEISA-N -2 3 340.405 0.642 20 30 ECEDHL N#Cc1cccc(C(=O)[N-]S(=O)(=O)c2ccc3n[n-]nc3c2)c1 ZINC000821588692 587603192 /nfs/dbraw/zinc/60/31/92/587603192.db2.gz DYEZFOMFDLSDBY-UHFFFAOYSA-N -2 3 327.325 0.948 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC000822623378 587670072 /nfs/dbraw/zinc/67/00/72/587670072.db2.gz USXAVAMLTHWVMH-NSHDSACASA-N -2 3 327.348 0.586 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC000822623378 587670074 /nfs/dbraw/zinc/67/00/74/587670074.db2.gz USXAVAMLTHWVMH-NSHDSACASA-N -2 3 327.348 0.586 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000824058846 587852093 /nfs/dbraw/zinc/85/20/93/587852093.db2.gz FNCCNXQLUXOXAP-UHFFFAOYSA-N -2 3 348.388 0.405 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000824058846 587852094 /nfs/dbraw/zinc/85/20/94/587852094.db2.gz FNCCNXQLUXOXAP-UHFFFAOYSA-N -2 3 348.388 0.405 20 30 ECEDHL C=CCOCC[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC000833377541 588537156 /nfs/dbraw/zinc/53/71/56/588537156.db2.gz AWPRQPPDIWCJBP-UHFFFAOYSA-N -2 3 349.386 0.714 20 30 ECEDHL COc1cccc(S([O-])=CC(=O)N[C@H]2CCCN([O-])C2=O)c1 ZINC000848130679 589278584 /nfs/dbraw/zinc/27/85/84/589278584.db2.gz OUGGJYNNFJUWCN-AMXDTQDGSA-N -2 3 326.374 0.299 20 30 ECEDHL Cc1nc(C[N-]S(=O)(=O)c2cncc(C#N)c2)sc1C(=O)[O-] ZINC000390480233 267603529 /nfs/dbraw/zinc/60/35/29/267603529.db2.gz LKEBUJCMIZTNRO-UHFFFAOYSA-N -2 3 338.370 0.895 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1C(=O)OC)C(=O)[O-] ZINC000275053220 436915112 /nfs/dbraw/zinc/91/51/12/436915112.db2.gz STFITCKKRHKZJL-LLVKDONJSA-N -2 3 343.332 0.757 20 30 ECEDHL COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000275302839 436954006 /nfs/dbraw/zinc/95/40/06/436954006.db2.gz QPGYFLIEOPAOHS-VIFPVBQESA-N -2 3 346.748 0.506 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)CC(=O)[O-])ccc1F ZINC000268948542 437442196 /nfs/dbraw/zinc/44/21/96/437442196.db2.gz XWHRSANNPMLCND-SECBINFHSA-N -2 3 344.364 0.883 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@]1(C(=O)[O-])CCOC1 ZINC000374444761 438210627 /nfs/dbraw/zinc/21/06/27/438210627.db2.gz VVHSCBHSNKFERI-GFCCVEGCSA-N -2 3 330.749 0.734 20 30 ECEDHL COC(=O)c1cc(S(=O)(=O)[N-]c2n[nH]c(C)c2C#N)ccc1[O-] ZINC000436893223 438431044 /nfs/dbraw/zinc/43/10/44/438431044.db2.gz NGNKCZZDMRKNRO-UHFFFAOYSA-N -2 3 336.329 0.883 20 30 ECEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000570498458 439424071 /nfs/dbraw/zinc/42/40/71/439424071.db2.gz FRYCYIXASGHMIT-SNVBAGLBSA-N -2 3 347.414 0.788 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cccc(F)c1C(=O)OC)C(=O)[O-] ZINC000541000444 439550033 /nfs/dbraw/zinc/55/00/33/439550033.db2.gz JLEKWPJOYFEBTL-JTQLQIEISA-N -2 3 343.332 0.757 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000562273527 322268121 /nfs/dbraw/zinc/26/81/21/322268121.db2.gz ICNZHXZUKVBBCS-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL N#CC(C(=O)NC1CCCC1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000737673150 578515083 /nfs/dbraw/zinc/51/50/83/578515083.db2.gz OCZVAJFDKHUHKM-NSHDSACASA-N -2 3 325.332 0.643 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccccc2-c2nnn[n-]2)n1 ZINC000737693068 578517253 /nfs/dbraw/zinc/51/72/53/578517253.db2.gz CEMIRDMZMOKQJI-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccccc2-c2nn[n-]n2)n1 ZINC000737693068 578517254 /nfs/dbraw/zinc/51/72/54/578517254.db2.gz CEMIRDMZMOKQJI-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000787936040 578822778 /nfs/dbraw/zinc/82/27/78/578822778.db2.gz ZKXWZKBKYKTJHT-JTQLQIEISA-N -2 3 330.749 0.922 20 30 ECEDHL CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN([O-])C2=O)o1 ZINC000816695304 587320021 /nfs/dbraw/zinc/32/00/21/587320021.db2.gz ZIFLIHPIAHISCM-MRVPVSSYSA-N -2 3 345.377 0.076 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)Oc1ccccc1-c1nnn[n-]1 ZINC000823932379 587845292 /nfs/dbraw/zinc/84/52/92/587845292.db2.gz WAFHPFGQKONFCD-SECBINFHSA-N -2 3 337.361 0.266 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)Oc1ccccc1-c1nn[n-]n1 ZINC000823932379 587845293 /nfs/dbraw/zinc/84/52/93/587845293.db2.gz WAFHPFGQKONFCD-SECBINFHSA-N -2 3 337.361 0.266 20 30 ECEDHL N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000831087851 588404045 /nfs/dbraw/zinc/40/40/45/588404045.db2.gz SCDLICNNFBHYNK-JTQLQIEISA-N -2 3 326.312 0.856 20 30 ECEDHL C[C@@H](C(=O)[O-])n1cccc1CN=Nc1nc2c(cnn2C)c(=O)[n-]1 ZINC000833407610 588540412 /nfs/dbraw/zinc/54/04/12/588540412.db2.gz TZEUITNBEHCVPK-QMMMGPOBSA-N -2 3 329.320 0.962 20 30 ECEDHL COc1ccc(-n2cc([O-])c(C(=O)N[C@H]3CCCN([O-])C3=O)n2)cc1 ZINC000848136036 589279387 /nfs/dbraw/zinc/27/93/87/589279387.db2.gz KYJBCBFFWQYXGN-LBPRGKRZSA-N -2 3 346.343 0.697 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1 ZINC000861827257 589896444 /nfs/dbraw/zinc/89/64/44/589896444.db2.gz HFSAHDOAPOYBSI-QMMMGPOBSA-N -2 3 349.265 0.568 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]2CCOC2)c1 ZINC000548207565 302289902 /nfs/dbraw/zinc/28/99/02/302289902.db2.gz MHHXDHRWBGOCKN-CABZTGNLSA-N -2 3 344.776 0.980 20 30 ECEDHL COCC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000126052971 436782397 /nfs/dbraw/zinc/78/23/97/436782397.db2.gz KHFIEZHDFJVPPE-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(CC(=O)OC)s1)C(=O)[O-] ZINC000275047224 436913685 /nfs/dbraw/zinc/91/36/85/436913685.db2.gz RVONFUPAWAOKNR-JTQLQIEISA-N -2 3 345.398 0.609 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)[O-] ZINC000275054270 436915611 /nfs/dbraw/zinc/91/56/11/436915611.db2.gz SWGGRJQLIYKQDX-JTQLQIEISA-N -2 3 330.293 0.879 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@]1(C(=O)[O-])CCOC1 ZINC000370143092 438554537 /nfs/dbraw/zinc/55/45/37/438554537.db2.gz RAUZSORUXMZJGU-GFCCVEGCSA-N -2 3 330.749 0.734 20 30 ECEDHL CO[C@@H](C[N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC(=O)[O-] ZINC000530382376 439498717 /nfs/dbraw/zinc/49/87/17/439498717.db2.gz UNCRVTWUGKWPPU-MRVPVSSYSA-N -2 3 332.765 0.980 20 30 ECEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C ZINC000650421590 440639437 /nfs/dbraw/zinc/63/94/37/440639437.db2.gz RCCQACQGBPBJPB-JTQLQIEISA-N -2 3 344.389 0.988 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cn(C)c(C(C)C)n1)C(=O)[O-] ZINC000646046934 440983540 /nfs/dbraw/zinc/98/35/40/440983540.db2.gz KEWZGFBIRPZPQJ-JTQLQIEISA-N -2 3 331.394 0.478 20 30 ECEDHL COCC[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000547880507 322141696 /nfs/dbraw/zinc/14/16/96/322141696.db2.gz NPHTUVYFNHLTLY-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL O=C([O-])CCCCOC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000738575447 579639458 /nfs/dbraw/zinc/63/94/58/579639458.db2.gz NZRWFZZTHURVCX-UHFFFAOYSA-N -2 3 340.357 0.523 20 30 ECEDHL C=C[C@](C)(CCOC)C(=O)[N-]S(=O)(=O)c1ccc2n[n-]nc2c1 ZINC000838913466 586828757 /nfs/dbraw/zinc/82/87/57/586828757.db2.gz JEUVUBNNJAMLAE-CQSZACIVSA-N -2 3 338.389 0.992 20 30 ECEDHL CC(=NNC1=NC(=O)C(=O)[N-]1)c1cccc(OCCCC(=O)[O-])c1 ZINC000814889402 587279761 /nfs/dbraw/zinc/27/97/61/587279761.db2.gz GJDSJLXJEHQXNJ-UHFFFAOYSA-N -2 3 332.316 0.256 20 30 ECEDHL CS(=O)(=O)[N-]c1ccccc1C(=O)N[C@H]1CCCN([O-])C1=O ZINC000820482192 587536670 /nfs/dbraw/zinc/53/66/70/587536670.db2.gz FQMSSMJKPKOJMV-NSHDSACASA-N -2 3 327.362 0.168 20 30 ECEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]c1n[nH]cc1C#N ZINC000826280372 588020006 /nfs/dbraw/zinc/02/00/06/588020006.db2.gz YZXPLSKJQSXOBB-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1n[nH]cc1C#N ZINC000826280372 588020008 /nfs/dbraw/zinc/02/00/08/588020008.db2.gz YZXPLSKJQSXOBB-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL COc1cccc(S([O-])=CC(=O)N[C@@H]2CCCN([O-])C2=O)c1 ZINC000848130680 589278618 /nfs/dbraw/zinc/27/86/18/589278618.db2.gz OUGGJYNNFJUWCN-IPQOISQHSA-N -2 3 326.374 0.299 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000848135637 589279547 /nfs/dbraw/zinc/27/95/47/589279547.db2.gz GSULGGZKQHMFGD-LLVKDONJSA-N -2 3 334.307 0.827 20 30 ECEDHL C=CCCO[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000856034267 589651706 /nfs/dbraw/zinc/65/17/06/589651706.db2.gz CUTURVGCHOUDOV-UHFFFAOYSA-N -2 3 329.334 0.497 20 30 ECEDHL C=CCC[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-] ZINC000262959485 750218666 /nfs/dbraw/zinc/21/86/66/750218666.db2.gz ROIHJLXJFIVMAQ-SNVBAGLBSA-N -2 3 330.362 0.645 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)[O-] ZINC000275054272 436915592 /nfs/dbraw/zinc/91/55/92/436915592.db2.gz SWGGRJQLIYKQDX-SNVBAGLBSA-N -2 3 330.293 0.879 20 30 ECEDHL COCC[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000160692235 436877823 /nfs/dbraw/zinc/87/78/23/436877823.db2.gz KVUOLQYNMHUPDA-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000275001940 436907303 /nfs/dbraw/zinc/90/73/03/436907303.db2.gz ARLSQPODPQZHPF-VIFPVBQESA-N -3 3 330.293 0.294 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C(=O)OC)C(=O)[O-] ZINC000275007926 436909764 /nfs/dbraw/zinc/90/97/64/436909764.db2.gz MTPQSIABJOCWCI-LLVKDONJSA-N -2 3 343.332 0.757 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC(=O)[O-] ZINC000275636440 436993999 /nfs/dbraw/zinc/99/39/99/436993999.db2.gz MUCDTJUFYLXUKW-ZDUSSCGKSA-N -2 3 346.792 0.963 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1ccc(F)cc1C#N)CC(=O)[O-] ZINC000275671297 436998229 /nfs/dbraw/zinc/99/82/29/436998229.db2.gz PTEADLBXWRNTHV-ZDUSSCGKSA-N -2 3 330.337 0.449 20 30 ECEDHL C=CCn1cc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(C)o2)nn1 ZINC000516461225 438907275 /nfs/dbraw/zinc/90/72/75/438907275.db2.gz KJQXHHLWRKKZCK-UHFFFAOYSA-N -2 3 326.334 0.542 20 30 ECEDHL Cc1cnn(C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])c1 ZINC000515411506 438867661 /nfs/dbraw/zinc/86/76/61/438867661.db2.gz VEVXGRPMBJJPII-SNVBAGLBSA-N -2 3 340.386 0.556 20 30 ECEDHL COCCN(CC(=O)[O-])C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000592366789 439212555 /nfs/dbraw/zinc/21/25/55/439212555.db2.gz LGHOIXWGIVDVHZ-UHFFFAOYSA-N -2 3 335.360 0.768 20 30 ECEDHL C[C@@](C[N-]S(=O)(=O)c1ccsc1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000593256968 439356987 /nfs/dbraw/zinc/35/69/87/439356987.db2.gz VATJRQYVKJPFIU-NSHDSACASA-N -3 3 332.359 0.464 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630326380 440879869 /nfs/dbraw/zinc/87/98/69/440879869.db2.gz PFKCARACPFEEDI-NXEZZACHSA-N -2 3 346.430 0.951 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])c(Cl)c1 ZINC000317225128 320709250 /nfs/dbraw/zinc/70/92/50/320709250.db2.gz GJNDLUPTBVTHHQ-SECBINFHSA-N -2 3 345.764 0.209 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1 ZINC000547875155 322141703 /nfs/dbraw/zinc/14/17/03/322141703.db2.gz VFJLWNMKEDDFCZ-ZYHUDNBSSA-N -2 3 342.348 0.855 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]1CCOC1 ZINC000776505462 579282610 /nfs/dbraw/zinc/28/26/10/579282610.db2.gz ZKRJCOMTCCQFLR-JOYOIKCWSA-N -2 3 344.776 0.980 20 30 ECEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1csnc1C(=O)OC)C(=O)[O-] ZINC000776589609 579285139 /nfs/dbraw/zinc/28/51/39/579285139.db2.gz VUHAKEZSSHGURR-SSDOTTSWSA-N -2 3 334.375 0.627 20 30 ECEDHL COC[C@@H](C)NC(=S)NN=C1C(=O)[N-]c2c1ccc([O-])c2F ZINC000841609156 588996792 /nfs/dbraw/zinc/99/67/92/588996792.db2.gz NZJWNURLEZVSAR-ZCFIWIBFSA-N -2 3 326.353 0.687 20 30 ECEDHL C#CCO[N-]C(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000812782654 587242944 /nfs/dbraw/zinc/24/29/44/587242944.db2.gz CCMXXPGZOYHBHG-UHFFFAOYSA-N -2 3 337.184 0.953 20 30 ECEDHL O=C(CCn1c(=O)c2ccccc2[n-]c1=S)N[C@H]1CCN([O-])C1=O ZINC000816690881 587319436 /nfs/dbraw/zinc/31/94/36/587319436.db2.gz FQVIRTOEDDNRNB-NSHDSACASA-N -2 3 348.384 0.182 20 30 ECEDHL Cc1[n-][nH]c(=O)c1NC(=O)CN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000820403601 587532832 /nfs/dbraw/zinc/53/28/32/587532832.db2.gz WUZIEAAHCXKSKZ-UHFFFAOYSA-N -2 3 335.345 0.101 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccccc2-c2nnn[n-]2)n1 ZINC000822665819 587673360 /nfs/dbraw/zinc/67/33/60/587673360.db2.gz ZMCXGNBZVDRZOI-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccccc2-c2nn[n-]n2)n1 ZINC000822665819 587673361 /nfs/dbraw/zinc/67/33/61/587673361.db2.gz ZMCXGNBZVDRZOI-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)[O-])CC2)n[n-]c1=O ZINC000825710991 587957116 /nfs/dbraw/zinc/95/71/16/587957116.db2.gz KKMQFOJMZPZDQG-VIFPVBQESA-N -2 3 340.405 0.974 20 30 ECEDHL Cc1cccc(S(=O)(=O)[N-]c2cnn(CC#N)c2)c1-c1nnn[n-]1 ZINC000826303846 588022305 /nfs/dbraw/zinc/02/23/05/588022305.db2.gz IJCDGBBXJJBBDM-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL Cc1cccc(S(=O)(=O)[N-]c2cnn(CC#N)c2)c1-c1nn[n-]n1 ZINC000826303846 588022307 /nfs/dbraw/zinc/02/23/07/588022307.db2.gz IJCDGBBXJJBBDM-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)C(=O)[O-])c(C(F)(F)F)c1 ZINC000298848698 268205686 /nfs/dbraw/zinc/20/56/86/268205686.db2.gz JZVFDNPGTHEMLV-MRVPVSSYSA-N -2 3 338.263 0.301 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-] ZINC000275074512 436918033 /nfs/dbraw/zinc/91/80/33/436918033.db2.gz XHMOYCPEMWUFNT-JTQLQIEISA-N -2 3 342.329 0.748 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)C(=O)[O-])c(C(F)(F)F)c1 ZINC000565433238 438951371 /nfs/dbraw/zinc/95/13/71/438951371.db2.gz RLCBMYXIBKBVIN-MRVPVSSYSA-N -2 3 338.263 0.301 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000787936345 578822794 /nfs/dbraw/zinc/82/27/94/578822794.db2.gz SLZABVXCDQUJHJ-SNVBAGLBSA-N -2 3 330.749 0.922 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000821378322 587590050 /nfs/dbraw/zinc/59/00/50/587590050.db2.gz LPUNLSIEVJPBLK-SNVBAGLBSA-N -2 3 348.388 0.793 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000821378322 587590052 /nfs/dbraw/zinc/59/00/52/587590052.db2.gz LPUNLSIEVJPBLK-SNVBAGLBSA-N -2 3 348.388 0.793 20 30 ECEDHL COc1ccc(Cn2ccc(C=N[O-])nc2=O)cc1-c1nnn[n-]1 ZINC000826208465 588009724 /nfs/dbraw/zinc/00/97/24/588009724.db2.gz LPQKWRCWCCRSSE-UHFFFAOYSA-N -2 3 327.304 0.288 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cn2c(n1)CCCC2)C(=O)[O-] ZINC000830141978 588362424 /nfs/dbraw/zinc/36/24/24/588362424.db2.gz GUTQBSGKFYWKRT-SNVBAGLBSA-N -2 3 329.378 0.154 20 30 ECEDHL Cc1nc(C)c(CCC(=O)N2CCN(C(=O)[O-])C[C@@H]2C#N)c(=O)[n-]1 ZINC000830715430 588383107 /nfs/dbraw/zinc/38/31/07/588383107.db2.gz DGDGYURNTRWSOB-NSHDSACASA-N -2 3 333.348 0.446 20 30 ECEDHL COC[C@](C)(NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)C(=O)[O-] ZINC000831602842 588436764 /nfs/dbraw/zinc/43/67/64/588436764.db2.gz RHEXNTFWAAVOAT-INIZCTEOSA-N -2 3 335.360 0.814 20 30 ECEDHL C=CCN1CCC([N-]S(=O)(=O)c2n[nH]c(C)c2C(=O)[O-])CC1 ZINC000833377034 588537170 /nfs/dbraw/zinc/53/71/70/588537170.db2.gz KOEBGCRJBWETGA-UHFFFAOYSA-N -2 3 328.394 0.345 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C(=O)OC)C(=O)[O-] ZINC000275007928 436909233 /nfs/dbraw/zinc/90/92/33/436909233.db2.gz MTPQSIABJOCWCI-NSHDSACASA-N -2 3 343.332 0.757 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@]1(C(=O)[O-])CCOC1 ZINC000370143093 438554519 /nfs/dbraw/zinc/55/45/19/438554519.db2.gz RAUZSORUXMZJGU-LBPRGKRZSA-N -2 3 330.749 0.734 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-][C@@H](CC2CCCCC2)[C@H](O)C(=O)[O-])CC1 ZINC000549935517 438736400 /nfs/dbraw/zinc/73/64/00/438736400.db2.gz DOPKMKCFFBPLAF-STQMWFEESA-N -2 3 344.433 0.994 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]2CCOC2)c(F)c1 ZINC000548204863 322150621 /nfs/dbraw/zinc/15/06/21/322150621.db2.gz SPLUJPLPFRHDGC-BXKDBHETSA-N -2 3 328.321 0.465 20 30 ECEDHL N#CCNC(=O)C[N-]S(=O)(=O)c1cc(F)c(Cl)c(C(=O)[O-])c1 ZINC000794839884 578600411 /nfs/dbraw/zinc/60/04/11/578600411.db2.gz XGINSZAPSGWDJK-UHFFFAOYSA-N -2 3 349.727 0.095 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1cccc(F)c1C#N)CC(=O)[O-] ZINC000780288887 578690829 /nfs/dbraw/zinc/69/08/29/578690829.db2.gz RRTGQNTZUVIHLQ-ZDUSSCGKSA-N -2 3 330.337 0.449 20 30 ECEDHL C[C@H](CC[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000776588918 579285065 /nfs/dbraw/zinc/28/50/65/579285065.db2.gz WBADUFNEBCFVJF-MRVPVSSYSA-N -2 3 327.318 0.856 20 30 ECEDHL N#CCCNC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739075525 579665117 /nfs/dbraw/zinc/66/51/17/579665117.db2.gz HDXVYTREGZWKMH-UHFFFAOYSA-N -2 3 325.752 0.962 20 30 ECEDHL O=C(N[C@@H]1CCN([O-])C1=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816695818 587320456 /nfs/dbraw/zinc/32/04/56/587320456.db2.gz LRJAHWFSCVACTB-NEPJUHHUSA-N -2 3 333.344 0.103 20 30 ECEDHL C[C@H](CC(=O)OCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000818003431 587396216 /nfs/dbraw/zinc/39/62/16/587396216.db2.gz BRPATCYXHUSEJI-MRVPVSSYSA-N -2 3 326.330 0.132 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)cc1C ZINC000826156044 588001335 /nfs/dbraw/zinc/00/13/35/588001335.db2.gz NRFOYWAGEFYMRA-CYBMUJFWSA-N -2 3 342.359 0.650 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826156044 588001337 /nfs/dbraw/zinc/00/13/37/588001337.db2.gz NRFOYWAGEFYMRA-CYBMUJFWSA-N -2 3 342.359 0.650 20 30 ECEDHL N#CCN1CCC(C[N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)CC1 ZINC000833067456 588518118 /nfs/dbraw/zinc/51/81/18/588518118.db2.gz VHJSDZTUISRCDQ-UHFFFAOYSA-N -2 3 327.362 0.492 20 30 ECEDHL Cc1ccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c([O-])c1 ZINC000530264277 270008141 /nfs/dbraw/zinc/00/81/41/270008141.db2.gz FGSDASGVZVMLJT-UHFFFAOYSA-N -2 3 326.312 0.532 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](CCCC(=O)[O-])C(=O)[O-] ZINC000278635166 437330388 /nfs/dbraw/zinc/33/03/88/437330388.db2.gz IKGROIWZVZOBPN-SNVBAGLBSA-N -3 3 344.320 0.684 20 30 ECEDHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2ccc(C#N)s2)s1 ZINC000362912793 437761503 /nfs/dbraw/zinc/76/15/03/437761503.db2.gz NYQBKHFZEGOVFM-UHFFFAOYSA-N -2 3 329.388 1.095 20 30 ECEDHL C#CCN(C)CCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491821764 439458546 /nfs/dbraw/zinc/45/85/46/439458546.db2.gz YLCWJJZCWAXHAQ-UHFFFAOYSA-N -2 3 329.360 0.429 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](CCF)C(=O)[O-] ZINC000594573665 439578330 /nfs/dbraw/zinc/57/83/30/439578330.db2.gz QRSKGSIKQOGEIS-QMMMGPOBSA-N -2 3 331.281 0.558 20 30 ECEDHL C=C(C)C[C@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630326383 440880158 /nfs/dbraw/zinc/88/01/58/440880158.db2.gz PFKCARACPFEEDI-UWVGGRQHSA-N -2 3 346.430 0.951 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-] ZINC000630319883 440880547 /nfs/dbraw/zinc/88/05/47/440880547.db2.gz JVVAXIMCHKFGPP-SNVBAGLBSA-N -2 3 330.362 0.645 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]1CCOC1 ZINC000776502891 579282464 /nfs/dbraw/zinc/28/24/64/579282464.db2.gz LAEMLWRFEZFKCW-UFBFGSQYSA-N -2 3 328.321 0.465 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000762050201 579534947 /nfs/dbraw/zinc/53/49/47/579534947.db2.gz LINRWVWZDKJAPC-MRXNPFEDSA-N -2 3 331.328 0.454 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000735437019 586763558 /nfs/dbraw/zinc/76/35/58/586763558.db2.gz CQBGHLYIAWCPBA-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000735437019 586763559 /nfs/dbraw/zinc/76/35/59/586763559.db2.gz CQBGHLYIAWCPBA-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F)[C@@H]1CCCO1 ZINC000906935001 586995704 /nfs/dbraw/zinc/99/57/04/586995704.db2.gz QTMUTONPCHRIKC-RYUDHWBXSA-N -2 3 327.333 0.983 20 30 ECEDHL C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F)[C@H]1CCCO1 ZINC000906935000 586995810 /nfs/dbraw/zinc/99/58/10/586995810.db2.gz QTMUTONPCHRIKC-NWDGAFQWSA-N -2 3 327.333 0.983 20 30 ECEDHL C#CCO[N-]C(=O)CCc1c(C)nn(CCC(=O)[N-]OCC#C)c1C ZINC000812785881 587242693 /nfs/dbraw/zinc/24/26/93/587242693.db2.gz OSLKHMNLPNBHIR-UHFFFAOYSA-N -2 3 346.387 0.185 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCN([O-])C1=O ZINC000816756110 587323943 /nfs/dbraw/zinc/32/39/43/587323943.db2.gz QDOZREDLQXBTRU-CYBMUJFWSA-N -2 3 332.360 0.705 20 30 ECEDHL CN(CCC(=O)[O-])C(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000818420465 587429654 /nfs/dbraw/zinc/42/96/54/587429654.db2.gz OHIXRWYEGTYYFE-UHFFFAOYSA-N -2 3 339.373 0.048 20 30 ECEDHL Cn1c(=O)c2ccc(C(=O)N[C@@H]3CCCN([O-])C3=O)cc2[n-]c1=S ZINC000820475948 587536060 /nfs/dbraw/zinc/53/60/60/587536060.db2.gz CZJJKVDGSWUCAU-SNVBAGLBSA-N -2 3 348.384 0.332 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NC1CCCCC1 ZINC000822622936 587669902 /nfs/dbraw/zinc/66/99/02/587669902.db2.gz KVMTVASDFOINMG-LBPRGKRZSA-N -2 3 341.375 0.977 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NC1CCCCC1 ZINC000822622936 587669903 /nfs/dbraw/zinc/66/99/03/587669903.db2.gz KVMTVASDFOINMG-LBPRGKRZSA-N -2 3 341.375 0.977 20 30 ECEDHL Cn1ncc2c1nc(NN=Cc1cc(C(=O)[O-])ccc1[O-])[nH]c2=O ZINC000833063400 588517878 /nfs/dbraw/zinc/51/78/78/588517878.db2.gz XOOLIJNUERMFCW-UHFFFAOYSA-N -2 3 328.288 0.919 20 30 ECEDHL C=CCC[C@H]([N-]S(=O)(=O)c1cnc(NC(C)=O)s1)C(=O)[O-] ZINC000844785770 589121156 /nfs/dbraw/zinc/12/11/56/589121156.db2.gz MWNGVAROTPZIGH-QMMMGPOBSA-N -2 3 333.391 0.799 20 30 ECEDHL Cc1ccc([O-])c(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1 ZINC000530265766 268039891 /nfs/dbraw/zinc/03/98/91/268039891.db2.gz HOPSWSVIHHTSNL-UHFFFAOYSA-N -2 3 326.312 0.532 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NC2(C(=O)[O-])CC2)ccc1F ZINC000271900426 436697464 /nfs/dbraw/zinc/69/74/64/436697464.db2.gz ZZDHURCHEKGKDQ-UHFFFAOYSA-N -2 3 342.348 0.637 20 30 ECEDHL CO[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC(=O)[O-] ZINC000232107942 436718031 /nfs/dbraw/zinc/71/80/31/436718031.db2.gz BXPXNWBFYUFEKJ-SECBINFHSA-N -2 3 332.765 0.980 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)[O-] ZINC000275008016 436910022 /nfs/dbraw/zinc/91/00/22/436910022.db2.gz MWBFUOOKYUAPTG-SNVBAGLBSA-N -2 3 329.330 0.520 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccn(CC(=O)[O-])n1 ZINC000596003315 438911636 /nfs/dbraw/zinc/91/16/36/438911636.db2.gz QECUTVWYUGRTFS-UHFFFAOYSA-N -2 3 343.343 1.128 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1C)C(=O)[O-] ZINC000541927698 439555153 /nfs/dbraw/zinc/55/51/53/439555153.db2.gz MFMPHZPLLFEEMU-VIFPVBQESA-N -2 3 329.330 0.520 20 30 ECEDHL C[N-]S(=O)(=O)c1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)ccc1F ZINC000752791787 579390835 /nfs/dbraw/zinc/39/08/35/579390835.db2.gz JUNCLOKTCYLRCD-UHFFFAOYSA-N -2 3 348.319 0.453 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)[O-])ccc1F ZINC000737532728 578504215 /nfs/dbraw/zinc/50/42/15/578504215.db2.gz UCWPPLKJUPFJLR-QMMMGPOBSA-N -2 3 331.321 0.920 20 30 ECEDHL CC[C@@H](C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000776536274 579283268 /nfs/dbraw/zinc/28/32/68/579283268.db2.gz CLMUUYDSJXAHRK-QMMMGPOBSA-N -2 3 327.318 0.856 20 30 ECEDHL C[C@](C[N-]S(=O)(=O)c1cccc(F)c1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000776585236 579284981 /nfs/dbraw/zinc/28/49/81/579284981.db2.gz VCIBGHRJELMOMW-CYBMUJFWSA-N -3 3 344.320 0.541 20 30 ECEDHL COc1cc(C=Nn2c(=O)[n-][n-]c2=O)cc(Cl)c1OCC(N)=O ZINC000814232208 587272104 /nfs/dbraw/zinc/27/21/04/587272104.db2.gz YFJZOYLFNXNWTF-UHFFFAOYSA-N -2 3 341.711 0.098 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)NCCCNC(=O)c1cccc([O-])c1 ZINC000819832604 587492742 /nfs/dbraw/zinc/49/27/42/587492742.db2.gz CATQEOKWGFPFQI-MRXNPFEDSA-N -2 3 333.344 0.633 20 30 ECEDHL C[C@H](C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000819857960 587493328 /nfs/dbraw/zinc/49/33/28/587493328.db2.gz WSTFMXHJNZOSHT-ZCFIWIBFSA-N -2 3 328.304 0.583 20 30 ECEDHL C[C@H](C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000819857960 587493329 /nfs/dbraw/zinc/49/33/29/587493329.db2.gz WSTFMXHJNZOSHT-ZCFIWIBFSA-N -2 3 328.304 0.583 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1sccc1-c1nnn[n-]1 ZINC000824058830 587851920 /nfs/dbraw/zinc/85/19/20/587851920.db2.gz DLYZZGXIYFYXNP-UHFFFAOYSA-N -2 3 340.390 0.538 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1sccc1-c1nn[n-]n1 ZINC000824058830 587851921 /nfs/dbraw/zinc/85/19/21/587851921.db2.gz DLYZZGXIYFYXNP-UHFFFAOYSA-N -2 3 340.390 0.538 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000825711254 587957178 /nfs/dbraw/zinc/95/71/78/587957178.db2.gz WFSCPZMVAHKSRG-WCBMZHEXSA-N -2 3 328.394 0.877 20 30 ECEDHL COc1ccc(-c2nnn[n-]2)cc1Cn1ccc(C=N[O-])nc1=O ZINC000826184816 588006676 /nfs/dbraw/zinc/00/66/76/588006676.db2.gz MDOTUZAIVIGUIN-UHFFFAOYSA-N -2 3 327.304 0.288 20 30 ECEDHL N#Cc1cc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)c[nH]1 ZINC000826383874 588037672 /nfs/dbraw/zinc/03/76/72/588037672.db2.gz VOFVRTVRJOJDNW-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1cc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)c[nH]1 ZINC000826383874 588037674 /nfs/dbraw/zinc/03/76/74/588037674.db2.gz VOFVRTVRJOJDNW-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)c1nnc2ccccc2c1[O-] ZINC000831092351 588404532 /nfs/dbraw/zinc/40/45/32/588404532.db2.gz UQPAGBIDDCVNSE-VIFPVBQESA-N -2 3 327.300 0.663 20 30 ECEDHL CC[C@H](C#N)[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC000833636190 588555918 /nfs/dbraw/zinc/55/59/18/588555918.db2.gz KYCZKDGKKNZXTJ-ZCFIWIBFSA-N -2 3 332.359 0.813 20 30 ECEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnc(NC(=O)[O-])cn1 ZINC000833962297 588582200 /nfs/dbraw/zinc/58/22/00/588582200.db2.gz YOMRVHFKSLKVRK-QMMMGPOBSA-N -2 3 326.272 0.923 20 30 ECEDHL Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H]1CCCN([O-])C1=O ZINC000848139204 589280339 /nfs/dbraw/zinc/28/03/39/589280339.db2.gz SLCFWHRHEKSFTA-NSHDSACASA-N -2 3 333.348 0.091 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC)CC(=O)[O-])ccc1F ZINC000268890153 255489492 /nfs/dbraw/zinc/48/94/92/255489492.db2.gz JSTIGKIGJMFFOH-UHFFFAOYSA-N -2 3 344.364 0.837 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC(=O)[O-] ZINC000275636438 263628092 /nfs/dbraw/zinc/62/80/92/263628092.db2.gz MUCDTJUFYLXUKW-CYBMUJFWSA-N -2 3 346.792 0.963 20 30 ECEDHL Cn1cc([C@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)C(=O)[O-])cn1 ZINC000548536942 302307780 /nfs/dbraw/zinc/30/77/80/302307780.db2.gz BKAHMQJYYMMSAA-LBPRGKRZSA-N -2 3 338.320 0.535 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)CCC(=O)[O-])ccc1F ZINC000268948313 437441435 /nfs/dbraw/zinc/44/14/35/437441435.db2.gz XPNUZJDZSFKTSL-UHFFFAOYSA-N -2 3 344.364 0.837 20 30 ECEDHL C[C@@]1(c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2)NC(=O)[N-]C1=O ZINC000431540547 438162662 /nfs/dbraw/zinc/16/26/62/438162662.db2.gz CAPYWXBRYUGMMR-INIZCTEOSA-N -2 3 349.310 0.460 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-]CCc1nc(=O)o[n-]1 ZINC000352880795 438488069 /nfs/dbraw/zinc/48/80/69/438488069.db2.gz HZTHLMOHEBEBEJ-UHFFFAOYSA-N -2 3 328.737 0.409 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000565361007 438943648 /nfs/dbraw/zinc/94/36/48/438943648.db2.gz DINUJTRHVZEMBX-JTQLQIEISA-N -2 3 344.345 0.837 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000578383022 438920061 /nfs/dbraw/zinc/92/00/61/438920061.db2.gz VPSNRVKJQHMMQG-SECBINFHSA-N -2 3 343.317 0.234 20 30 ECEDHL CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1ccsc1C#N)C(=O)[O-] ZINC000593271023 439359926 /nfs/dbraw/zinc/35/99/26/439359926.db2.gz OEEKNBQDSABKDC-QMMMGPOBSA-N -2 3 346.386 0.695 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]CC1(C(=O)[O-])CC1 ZINC000573660027 439658314 /nfs/dbraw/zinc/65/83/14/439658314.db2.gz HFTHBAJIUDFUBB-UHFFFAOYSA-N -2 3 325.302 0.610 20 30 ECEDHL C=CC[C@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000681558307 549272573 /nfs/dbraw/zinc/27/25/73/549272573.db2.gz PGJRDTCYRSUBEI-VIFPVBQESA-N -2 3 333.387 0.398 20 30 ECEDHL C[N-]S(=O)(=O)c1ccc(C(=O)Nc2cc(C#N)ccc2[O-])cn1 ZINC000771436396 579189161 /nfs/dbraw/zinc/18/91/61/579189161.db2.gz JYCLMZPLULSPGN-UHFFFAOYSA-N -2 3 332.341 0.819 20 30 ECEDHL O=C(CCC/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]OCC(F)F ZINC000760146330 579505713 /nfs/dbraw/zinc/50/57/13/579505713.db2.gz HUOLUXVCEBVMRM-UHFFFAOYSA-N -2 3 347.343 0.818 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000762065700 579535137 /nfs/dbraw/zinc/53/51/37/579535137.db2.gz APMBFSHSUVQROL-MRXNPFEDSA-N -2 3 331.328 0.454 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1cccc(-c2nnn[n-]2)c1 ZINC000735437434 586763784 /nfs/dbraw/zinc/76/37/84/586763784.db2.gz IPSQWDQQAVXFDY-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1cccc(-c2nn[n-]n2)c1 ZINC000735437434 586763787 /nfs/dbraw/zinc/76/37/87/586763787.db2.gz IPSQWDQQAVXFDY-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL O=S1(=O)[N-]C(=NN=Cc2cc(CO)ccc2[O-])c2ccccc21 ZINC000814798897 587279234 /nfs/dbraw/zinc/27/92/34/587279234.db2.gz QEUABZQRTJFFPJ-UHFFFAOYSA-N -2 3 331.353 0.957 20 30 ECEDHL C[C@@H](CC(=O)OCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000818003432 587396174 /nfs/dbraw/zinc/39/61/74/587396174.db2.gz BRPATCYXHUSEJI-QMMMGPOBSA-N -2 3 326.330 0.132 20 30 ECEDHL C(=NN=c1[n-]c(-c2ccncc2)no1)C1=S=CC(c2nnn[n-]2)=C1 ZINC000819718296 587487201 /nfs/dbraw/zinc/48/72/01/587487201.db2.gz DYGYUTBXMLPDBS-UHFFFAOYSA-N -2 3 339.344 0.847 20 30 ECEDHL C(=N[N-]c1nc(-c2ccncc2)no1)C1=S=CC(c2nnn[n-]2)=C1 ZINC000819718296 587487202 /nfs/dbraw/zinc/48/72/02/587487202.db2.gz DYGYUTBXMLPDBS-UHFFFAOYSA-N -2 3 339.344 0.847 20 30 ECEDHL C(=NN=c1nc(-c2ccncc2)[n-]o1)C1=S=CC(c2nnn[n-]2)=C1 ZINC000819718296 587487204 /nfs/dbraw/zinc/48/72/04/587487204.db2.gz DYGYUTBXMLPDBS-UHFFFAOYSA-N -2 3 339.344 0.847 20 30 ECEDHL CCS(=O)(=O)[N-]c1ccccc1C(=O)N[C@H]1CCN([O-])C1=O ZINC000820173787 587514887 /nfs/dbraw/zinc/51/48/87/587514887.db2.gz CSIJHCHOTNYATN-NSHDSACASA-N -2 3 327.362 0.168 20 30 ECEDHL O=C([O-])CCCOC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000821526030 587597627 /nfs/dbraw/zinc/59/76/27/587597627.db2.gz NULHVFDRORUGPL-UHFFFAOYSA-N -2 3 340.357 0.523 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000822693810 587675632 /nfs/dbraw/zinc/67/56/32/587675632.db2.gz KPQKDGGQUFVYGI-MRVPVSSYSA-N -2 3 327.329 0.867 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000822693810 587675634 /nfs/dbraw/zinc/67/56/34/587675634.db2.gz KPQKDGGQUFVYGI-MRVPVSSYSA-N -2 3 327.329 0.867 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]c2ncc(-c3nnn[n-]3)s2)c1 ZINC000822836970 587682915 /nfs/dbraw/zinc/68/29/15/587682915.db2.gz CGXGBIAMEMZWSX-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ncc(-c3nnn[n-]3)s2)cn1 ZINC000822833261 587682939 /nfs/dbraw/zinc/68/29/39/587682939.db2.gz MXOUFEZPRLOHKG-UHFFFAOYSA-N -2 3 334.346 0.391 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000826379179 588036465 /nfs/dbraw/zinc/03/64/65/588036465.db2.gz LBISMKMLLCMEGB-GFCCVEGCSA-N -2 3 335.327 0.834 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000826379179 588036467 /nfs/dbraw/zinc/03/64/67/588036467.db2.gz LBISMKMLLCMEGB-GFCCVEGCSA-N -2 3 335.327 0.834 20 30 ECEDHL N#Cc1[n-]c(NC(=O)c2cccc(-c3nc[nH]n3)c2)nc1-c1nn[n-]n1 ZINC000826382893 588036841 /nfs/dbraw/zinc/03/68/41/588036841.db2.gz ZLHLWAFDIDAKSS-UHFFFAOYSA-N -2 3 347.302 0.499 20 30 ECEDHL C[C@]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)(C(=O)[O-])C1CC1 ZINC000833523330 588547550 /nfs/dbraw/zinc/54/75/50/588547550.db2.gz MJNJHCQPPMSGEX-CYBMUJFWSA-N -2 3 339.329 0.998 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000863410728 590011810 /nfs/dbraw/zinc/01/18/10/590011810.db2.gz JEFKKRRFBVJHOE-SNVBAGLBSA-N -2 3 330.749 0.922 20 30 ECEDHL CCC[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560359 302309575 /nfs/dbraw/zinc/30/95/75/302309575.db2.gz WNKOJNRHSPHOQY-ZYHUDNBSSA-N -2 3 330.337 0.590 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1F)C(=O)[O-] ZINC000275069962 436919067 /nfs/dbraw/zinc/91/90/67/436919067.db2.gz WJEDOJRFOYNUEO-NSHDSACASA-N -2 3 343.332 0.757 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-] ZINC000569312159 439323289 /nfs/dbraw/zinc/32/32/89/439323289.db2.gz XJOYOIAIBKQJFP-UHFFFAOYSA-N -2 3 345.764 0.081 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000593257258 439357397 /nfs/dbraw/zinc/35/73/97/439357397.db2.gz BFNQKAONFIDPRH-RKDXNWHRSA-N -2 3 330.387 0.778 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1cccc(F)c1C#N)CC(=O)[O-] ZINC000780288883 578690824 /nfs/dbraw/zinc/69/08/24/578690824.db2.gz RRTGQNTZUVIHLQ-CYBMUJFWSA-N -2 3 330.337 0.449 20 30 ECEDHL CC#CCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000791111030 578886683 /nfs/dbraw/zinc/88/66/83/578886683.db2.gz LNBODQISYMRAMP-UHFFFAOYSA-N -2 3 335.385 0.678 20 30 ECEDHL CC(=NNC1=NC(=O)C(=O)[N-]1)c1cc(Br)c(F)cc1[O-] ZINC000765594865 579069577 /nfs/dbraw/zinc/06/95/77/579069577.db2.gz XXGWFBDUHIUHSK-UHFFFAOYSA-N -2 3 343.112 0.620 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000776633984 579286768 /nfs/dbraw/zinc/28/67/68/579286768.db2.gz UNOIXNYBMXLZGN-QMMMGPOBSA-N -3 3 346.748 0.665 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000776632119 579286826 /nfs/dbraw/zinc/28/68/26/579286826.db2.gz FJWLQMBGKAHTDF-ZETCQYMHSA-N -3 3 330.293 0.151 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]OC/C=C/Cl ZINC000812403942 587236997 /nfs/dbraw/zinc/23/69/97/587236997.db2.gz URBMPEVMQKPCRR-ZZXKWVIFSA-N -2 3 329.765 0.525 20 30 ECEDHL C#CCO[N-]C(=O)CCc1cccc(CCC(=O)[N-]OCC#C)c1 ZINC000812787191 587242886 /nfs/dbraw/zinc/24/28/86/587242886.db2.gz HBEFJGLYKFOTEZ-UHFFFAOYSA-N -2 3 328.368 0.914 20 30 ECEDHL C[C@@H](C1CC1)n1[n-]ccc1=NC(=O)COC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000820072835 587506894 /nfs/dbraw/zinc/50/68/94/587506894.db2.gz ZDKJOKWATSQLBF-QFYYESIMSA-N -2 3 348.359 0.762 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2cccc(C#N)c2)n1 ZINC000822623180 587670118 /nfs/dbraw/zinc/67/01/18/587670118.db2.gz QELFZHYYNXFVAZ-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL N#Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)c[nH]1 ZINC000826383426 588037291 /nfs/dbraw/zinc/03/72/91/588037291.db2.gz ACHVFUDOKKYNTK-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)c[nH]1 ZINC000826383426 588037292 /nfs/dbraw/zinc/03/72/92/588037292.db2.gz ACHVFUDOKKYNTK-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL Cc1cnn(C[C@@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])c1 ZINC000844792111 589121369 /nfs/dbraw/zinc/12/13/69/589121369.db2.gz QGIWGOKTHCNPQT-SECBINFHSA-N -2 3 340.386 0.556 20 30 ECEDHL CCn1c(=O)c2ccc(C(=O)N[C@H]3CCN([O-])C3=O)cc2[n-]c1=S ZINC000816692900 611283466 /nfs/dbraw/zinc/28/34/66/611283466.db2.gz YDDXPGWYGMZWRG-JTQLQIEISA-N -2 3 348.384 0.425 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)c1 ZINC000357382052 270006952 /nfs/dbraw/zinc/00/69/52/270006952.db2.gz FJRAGCFTXBZVAT-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2cccc(-c3nn[n-]n3)c2)c1 ZINC000357382052 270006953 /nfs/dbraw/zinc/00/69/53/270006953.db2.gz FJRAGCFTXBZVAT-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-])c(Cl)c1 ZINC000548547134 302308756 /nfs/dbraw/zinc/30/87/56/302308756.db2.gz BWLKEVQXBSZJOD-MRVPVSSYSA-N -3 3 346.748 0.665 20 30 ECEDHL Cc1nn(C)c(C)c1[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287214986 437170012 /nfs/dbraw/zinc/17/00/12/437170012.db2.gz MTARREGWWSBSQW-GFCCVEGCSA-N -2 3 338.345 0.606 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C[C@@H](C)c1nnn[n-]1 ZINC000352465982 438426639 /nfs/dbraw/zinc/42/66/39/438426639.db2.gz SIMRNQOYLISSFZ-SECBINFHSA-N -2 3 343.391 0.984 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C[C@@H](C)c1nn[n-]n1 ZINC000352465982 438426643 /nfs/dbraw/zinc/42/66/43/438426643.db2.gz SIMRNQOYLISSFZ-SECBINFHSA-N -2 3 343.391 0.984 20 30 ECEDHL C=CCn1c(=O)[n-]nc1S(=O)(=O)C=C([O-])c1cc(C)n(C)c1C ZINC000576177921 438772335 /nfs/dbraw/zinc/77/23/35/438772335.db2.gz OEXAGXNOKRMFAW-UHFFFAOYSA-N -2 3 338.389 0.782 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOC[C@H]1C(=O)[O-] ZINC000592991500 439327295 /nfs/dbraw/zinc/32/72/95/439327295.db2.gz BMNDBVKRNDEJOW-ZDUSSCGKSA-N -2 3 333.344 0.520 20 30 ECEDHL C[C@@H](C(=O)[O-])C1([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1 ZINC000593273416 439361680 /nfs/dbraw/zinc/36/16/80/439361680.db2.gz KEIPVRQCZZNQGN-QMMMGPOBSA-N -2 3 339.329 0.998 20 30 ECEDHL Cn1cc(C[C@@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])cn1 ZINC000593258226 439357424 /nfs/dbraw/zinc/35/74/24/439357424.db2.gz MDJDIYUQEWYEJE-SECBINFHSA-N -2 3 340.386 0.327 20 30 ECEDHL C#CCCC[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000742333282 579786362 /nfs/dbraw/zinc/78/63/62/579786362.db2.gz TVKJYZWAENYEJE-UHFFFAOYSA-N -2 3 334.394 0.889 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000819821234 587492514 /nfs/dbraw/zinc/49/25/14/587492514.db2.gz DUQMYWKCLQCTHP-KRWDZBQOSA-N -2 3 345.355 0.681 20 30 ECEDHL Cc1nnc([S-])n(N=Cc2ccc(-c3nnn[n-]3)cc2F)c1=O ZINC000822516115 587663714 /nfs/dbraw/zinc/66/37/14/587663714.db2.gz VPPZZCICARMBKW-UHFFFAOYSA-N -2 3 332.324 0.437 20 30 ECEDHL Cc1nnc([S-])n(N=Cc2ccc(-c3nn[n-]n3)cc2F)c1=O ZINC000822516115 587663716 /nfs/dbraw/zinc/66/37/16/587663716.db2.gz VPPZZCICARMBKW-UHFFFAOYSA-N -2 3 332.324 0.437 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000824059198 587852061 /nfs/dbraw/zinc/85/20/61/587852061.db2.gz OSIURLDDEOLAEE-UHFFFAOYSA-N -2 3 334.361 0.476 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000824059198 587852063 /nfs/dbraw/zinc/85/20/63/587852063.db2.gz OSIURLDDEOLAEE-UHFFFAOYSA-N -2 3 334.361 0.476 20 30 ECEDHL N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000831087852 588404082 /nfs/dbraw/zinc/40/40/82/588404082.db2.gz SCDLICNNFBHYNK-SNVBAGLBSA-N -2 3 326.312 0.856 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-]C[C@H]1CCN(C(=O)[O-])C1 ZINC000833970002 588582733 /nfs/dbraw/zinc/58/27/33/588582733.db2.gz LRAHYQJHAPQFPO-SECBINFHSA-N -2 3 327.337 0.976 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])C1CCC1 ZINC000547914173 302275848 /nfs/dbraw/zinc/27/58/48/302275848.db2.gz HSKIELHVHFYRMT-GFCCVEGCSA-N -2 3 339.329 0.998 20 30 ECEDHL COC(=O)C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000548200287 302289234 /nfs/dbraw/zinc/28/92/34/302289234.db2.gz LSQNUOYOHWFUHU-VIFPVBQESA-N -2 3 346.748 0.506 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](CC1CC1)C(=O)[O-] ZINC000551910953 302371161 /nfs/dbraw/zinc/37/11/61/302371161.db2.gz NPBKCZMCKCVCBQ-JTQLQIEISA-N -2 3 339.329 0.998 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@]2(C(=O)[O-])CCOC2)c(Cl)c1 ZINC000126070877 303199222 /nfs/dbraw/zinc/19/92/22/303199222.db2.gz PWWRESYGCNUDII-LBPRGKRZSA-N -2 3 330.749 0.734 20 30 ECEDHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2cccc(F)c2C#N)s1 ZINC000426634814 438068146 /nfs/dbraw/zinc/06/81/46/438068146.db2.gz QCIHCZHRUWBFFT-UHFFFAOYSA-N -2 3 341.349 1.173 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2ccncc2)C(=O)[O-])s1 ZINC000590603223 438941503 /nfs/dbraw/zinc/94/15/03/438941503.db2.gz VCLXROTXYCCIED-LLVKDONJSA-N -2 3 337.382 0.989 20 30 ECEDHL Cc1nn(C)c(C)c1[C@H]([N-]S(=O)(=O)c1cncc(C#N)c1)C(=O)[O-] ZINC000584561813 439600219 /nfs/dbraw/zinc/60/02/19/439600219.db2.gz ANQYWFDRLOCPMX-ZDUSSCGKSA-N -2 3 349.372 0.408 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CCC(=O)[O-])C(=O)[O-] ZINC000614327518 439774119 /nfs/dbraw/zinc/77/41/19/439774119.db2.gz AGGNJPVRDDMBCH-SECBINFHSA-N -3 3 346.748 0.808 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C)C(=O)[O-] ZINC000650412575 440634937 /nfs/dbraw/zinc/63/49/37/440634937.db2.gz NTOLPRVMGHXSIO-JTQLQIEISA-N -2 3 342.373 0.435 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@H]2C)C(=O)[O-] ZINC000646046697 440982474 /nfs/dbraw/zinc/98/24/74/440982474.db2.gz MGPTVAIYHVTVQB-GHMZBOCLSA-N -2 3 343.405 0.715 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@H]2C)C(=O)[O-] ZINC000646046698 440983036 /nfs/dbraw/zinc/98/30/36/440983036.db2.gz MGPTVAIYHVTVQB-MNOVXSKESA-N -2 3 343.405 0.715 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000548216413 322151556 /nfs/dbraw/zinc/15/15/56/322151556.db2.gz DZZZJVOHNVWGIR-MRVPVSSYSA-N -3 3 330.293 0.151 20 30 ECEDHL N#Cc1ccc(O)c([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000751215411 579364518 /nfs/dbraw/zinc/36/45/18/579364518.db2.gz MYLXRGVEPXVHRA-UHFFFAOYSA-N -2 3 343.320 0.948 20 30 ECEDHL CCOCCS(=O)(=O)[N-]CC(=O)Nc1cc(C#N)ccc1[O-] ZINC000759638027 579495005 /nfs/dbraw/zinc/49/50/05/579495005.db2.gz ZXVKNHFKTSWGTB-UHFFFAOYSA-N -2 3 327.362 0.158 20 30 ECEDHL C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)c1 ZINC000736091370 578407552 /nfs/dbraw/zinc/40/75/52/578407552.db2.gz QFPQDHIPXCKARM-UHFFFAOYSA-N -2 3 348.336 0.876 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCc1ncccc1[O-] ZINC000792609552 578911999 /nfs/dbraw/zinc/91/19/99/578911999.db2.gz BRPWYOJACHVKHK-UHFFFAOYSA-N -2 3 346.368 0.142 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000776502889 579282468 /nfs/dbraw/zinc/28/24/68/579282468.db2.gz LAEMLWRFEZFKCW-PRHODGIISA-N -2 3 328.321 0.465 20 30 ECEDHL CC[C@H](C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000776536268 579283050 /nfs/dbraw/zinc/28/30/50/579283050.db2.gz CLMUUYDSJXAHRK-MRVPVSSYSA-N -2 3 327.318 0.856 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000819848985 587493411 /nfs/dbraw/zinc/49/34/11/587493411.db2.gz WIDRXTWYKRBCLJ-MEDUHNTESA-N -2 3 344.327 0.380 20 30 ECEDHL O=C(N[C@@H]1CCN([O-])C1=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000820179716 587515235 /nfs/dbraw/zinc/51/52/35/587515235.db2.gz OZFWJDOIQWWWIC-SNVBAGLBSA-N -2 3 336.735 0.951 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)N[C@H]1CCCN([O-])C1=O ZINC000820471034 587535360 /nfs/dbraw/zinc/53/53/60/587535360.db2.gz LMVRKNDGHPDREL-NSHDSACASA-N -2 3 345.352 0.307 20 30 ECEDHL CSc1nc(C)c(CCC(=O)N[C@@H]2CCCN([O-])C2=O)c(=O)[n-]1 ZINC000820482344 587537299 /nfs/dbraw/zinc/53/72/99/587537299.db2.gz HQWLYWLMIBGSRW-SNVBAGLBSA-N -2 3 340.405 0.642 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC000822623377 587670171 /nfs/dbraw/zinc/67/01/71/587670171.db2.gz USXAVAMLTHWVMH-LLVKDONJSA-N -2 3 327.348 0.586 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC000822623377 587670173 /nfs/dbraw/zinc/67/01/73/587670173.db2.gz USXAVAMLTHWVMH-LLVKDONJSA-N -2 3 327.348 0.586 20 30 ECEDHL O=S1(=O)[N-]C(=NN=Cc2ccc(-c3nnn[n-]3)o2)c2ccccc21 ZINC000823612890 587734081 /nfs/dbraw/zinc/73/40/81/587734081.db2.gz FUIKFFKWOILBMF-UHFFFAOYSA-N -2 3 343.328 0.532 20 30 ECEDHL O=S1(=O)[N-]C(=NN=Cc2ccc(-c3nn[n-]n3)o2)c2ccccc21 ZINC000823612890 587734082 /nfs/dbraw/zinc/73/40/82/587734082.db2.gz FUIKFFKWOILBMF-UHFFFAOYSA-N -2 3 343.328 0.532 20 30 ECEDHL C#CCCCCC(=O)[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000823838375 587745072 /nfs/dbraw/zinc/74/50/72/587745072.db2.gz OWDPWVYQVDILEY-UHFFFAOYSA-N -2 3 333.373 0.865 20 30 ECEDHL C#CCCCCC(=O)[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000823838375 587745073 /nfs/dbraw/zinc/74/50/73/587745073.db2.gz OWDPWVYQVDILEY-UHFFFAOYSA-N -2 3 333.373 0.865 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000291034132 266282611 /nfs/dbraw/zinc/28/26/11/266282611.db2.gz XNCSOGFPKUTFBH-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL C[C@@]1(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c([O-])c2)NC(=O)[N-]C1=O ZINC000342482211 267115836 /nfs/dbraw/zinc/11/58/36/267115836.db2.gz IDRONTVLFUTBID-SJCJKPOMSA-N -2 3 342.355 0.857 20 30 ECEDHL CCC[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560358 302309645 /nfs/dbraw/zinc/30/96/45/302309645.db2.gz WNKOJNRHSPHOQY-PWSUYJOCSA-N -2 3 330.337 0.590 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC(=O)[O-] ZINC000275647093 436995559 /nfs/dbraw/zinc/99/55/59/436995559.db2.gz NOPNYQJFOXVPRU-CYBMUJFWSA-N -2 3 346.792 0.963 20 30 ECEDHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2cc(C#N)cs2)s1 ZINC000438476163 438480425 /nfs/dbraw/zinc/48/04/25/438480425.db2.gz GTUYFKOOZYBJQT-UHFFFAOYSA-N -2 3 329.388 1.095 20 30 ECEDHL CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]CC#N)c(F)c1 ZINC000450980322 438695848 /nfs/dbraw/zinc/69/58/48/438695848.db2.gz TYARVCTZFKJKEV-UHFFFAOYSA-N -2 3 335.382 0.779 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-][C@@H](CC2CCCCC2)[C@@H](O)C(=O)[O-])CC1 ZINC000549935516 438736516 /nfs/dbraw/zinc/73/65/16/438736516.db2.gz DOPKMKCFFBPLAF-QWHCGFSZSA-N -2 3 344.433 0.994 20 30 ECEDHL C#C[C@H](CC)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000491325985 439366721 /nfs/dbraw/zinc/36/67/21/439366721.db2.gz IYQNRUIDDNUYKT-SECBINFHSA-N -2 3 334.394 0.887 20 30 ECEDHL COC(=O)Cc1nc([N-]S(=O)(=O)Cc2ccc(CC#N)cc2)n[n-]1 ZINC000583564705 439481738 /nfs/dbraw/zinc/48/17/38/439481738.db2.gz BOAVRQRJGUXXIT-UHFFFAOYSA-N -2 3 349.372 0.528 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C[C@H]2CCOC2)C(=O)[O-])s1 ZINC000571503383 439506685 /nfs/dbraw/zinc/50/66/85/439506685.db2.gz BAHDGFOBOWZJSS-PSASIEDQSA-N -2 3 330.387 0.778 20 30 ECEDHL C=C(C)C[C@H](NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000630319643 440880382 /nfs/dbraw/zinc/88/03/82/440880382.db2.gz FABXUNLXCHNDEP-SJCJKPOMSA-N -2 3 345.355 0.890 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1 ZINC000547875153 322141324 /nfs/dbraw/zinc/14/13/24/322141324.db2.gz VFJLWNMKEDDFCZ-JQWIXIFHSA-N -2 3 342.348 0.855 20 30 ECEDHL COc1cc(C)cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1[O-] ZINC000737042046 578475040 /nfs/dbraw/zinc/47/50/40/578475040.db2.gz ZVCJRKFOYJIVTE-UHFFFAOYSA-N -3 3 340.303 0.736 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000776532400 579283112 /nfs/dbraw/zinc/28/31/12/579283112.db2.gz CWYASBODUUZPOA-SKDRFNHKSA-N -2 3 342.348 0.855 20 30 ECEDHL C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1CCCCCC1 ZINC000819877259 587494237 /nfs/dbraw/zinc/49/42/37/587494237.db2.gz RWLYZMYQVPBCDF-VIFPVBQESA-N -2 3 329.368 0.664 20 30 ECEDHL CC(C)(C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000824058708 587851938 /nfs/dbraw/zinc/85/19/38/587851938.db2.gz APYMHGSUTQTYOG-UHFFFAOYSA-N -2 3 342.331 0.973 20 30 ECEDHL CC(C)(C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000824058708 587851940 /nfs/dbraw/zinc/85/19/40/587851940.db2.gz APYMHGSUTQTYOG-UHFFFAOYSA-N -2 3 342.331 0.973 20 30 ECEDHL Cc1cccc(Cn2[n-]ccc2=NC(=O)CN(CC#N)CC(=O)[O-])c1 ZINC000832969761 588511987 /nfs/dbraw/zinc/51/19/87/588511987.db2.gz OLLTWKIKNUWTOY-UHFFFAOYSA-N -2 3 341.371 0.510 20 30 ECEDHL C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000833378896 588537363 /nfs/dbraw/zinc/53/73/63/588537363.db2.gz WYYXCPUVPFREOA-UHFFFAOYSA-N -2 3 339.416 0.325 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)c1c[n-]c2c(F)cc(F)cc2c1=O ZINC000848134281 589279445 /nfs/dbraw/zinc/27/94/45/589279445.db2.gz QTGTYTZECNNNLC-NSHDSACASA-N -2 3 337.282 0.916 20 30 ECEDHL C=C(Cl)C[C@@H]([N-]S(=O)(=O)c1cnn(CCOC)c1)C(=O)[O-] ZINC000863420403 590013233 /nfs/dbraw/zinc/01/32/33/590013233.db2.gz NHQZRAHGVMHMDJ-SNVBAGLBSA-N -2 3 337.785 0.404 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000547884678 302274510 /nfs/dbraw/zinc/27/45/10/302274510.db2.gz LENVYWJQFSPDMC-QMMMGPOBSA-N -3 3 330.293 0.151 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]2CCOC2)c1 ZINC000548207566 302289966 /nfs/dbraw/zinc/28/99/66/302289966.db2.gz MHHXDHRWBGOCKN-JOYOIKCWSA-N -2 3 344.776 0.980 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-] ZINC000275084178 436919820 /nfs/dbraw/zinc/91/98/20/436919820.db2.gz ZHUKKSKGZRCSPW-JTQLQIEISA-N -2 3 342.329 0.748 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-] ZINC000275118050 436925839 /nfs/dbraw/zinc/92/58/39/436925839.db2.gz SUJUOOYMEPGDQU-VIFPVBQESA-N -2 3 345.764 0.209 20 30 ECEDHL C#CCO[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000291338022 437581423 /nfs/dbraw/zinc/58/14/23/437581423.db2.gz VNAMBWLAVRRIJJ-UHFFFAOYSA-N -2 3 336.291 0.665 20 30 ECEDHL C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000593311961 439365319 /nfs/dbraw/zinc/36/53/19/439365319.db2.gz BLEBDZABTUJRBY-ZJUUUORDSA-N -2 3 342.329 0.915 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)OC)c1)C(=O)[O-] ZINC000542860984 439559868 /nfs/dbraw/zinc/55/98/68/439559868.db2.gz ZZTLFGMQCYRVQP-LBPRGKRZSA-N -2 3 343.332 0.757 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1 ZINC000547875072 322141199 /nfs/dbraw/zinc/14/11/99/322141199.db2.gz VFJLWNMKEDDFCZ-CMPLNLGQSA-N -2 3 342.348 0.855 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000548216414 322151531 /nfs/dbraw/zinc/15/15/31/322151531.db2.gz DZZZJVOHNVWGIR-QMMMGPOBSA-N -3 3 330.293 0.151 20 30 ECEDHL Cc1nnc(NN=Cc2cnc3ccc(-c4nnn[n-]4)cn23)[n-]c1=O ZINC000737531428 578504021 /nfs/dbraw/zinc/50/40/21/578504021.db2.gz BBYYMNQJKNPOMA-UHFFFAOYSA-N -2 3 337.307 0.159 20 30 ECEDHL Cc1nnc(NN=Cc2cnc3ccc(-c4nn[n-]n4)cn23)[n-]c1=O ZINC000737531428 578504022 /nfs/dbraw/zinc/50/40/22/578504022.db2.gz BBYYMNQJKNPOMA-UHFFFAOYSA-N -2 3 337.307 0.159 20 30 ECEDHL N#CC(C(=O)NC1CCCC1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000737673149 578515241 /nfs/dbraw/zinc/51/52/41/578515241.db2.gz OCZVAJFDKHUHKM-LLVKDONJSA-N -2 3 325.332 0.643 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000787935694 578822601 /nfs/dbraw/zinc/82/26/01/578822601.db2.gz PDIKTMSYOSZCTP-SECBINFHSA-N -2 3 341.301 0.177 20 30 ECEDHL N#Cc1[n-]c(NC(=O)c2cc(-c3ccoc3)[nH]n2)nc1-c1nn[n-]n1 ZINC000822815041 587682112 /nfs/dbraw/zinc/68/21/12/587682112.db2.gz NDGWSMZPOISABD-UHFFFAOYSA-N -2 3 336.275 0.697 20 30 ECEDHL C#CCOCC[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000823856371 587746425 /nfs/dbraw/zinc/74/64/25/587746425.db2.gz PYEDNEKMOYXHBO-UHFFFAOYSA-N -2 3 343.315 0.073 20 30 ECEDHL C#CCOCC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000823856371 587746427 /nfs/dbraw/zinc/74/64/27/587746427.db2.gz PYEDNEKMOYXHBO-UHFFFAOYSA-N -2 3 343.315 0.073 20 30 ECEDHL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1n[nH]cc1-c1nnn[n-]1 ZINC000826256841 588017390 /nfs/dbraw/zinc/01/73/90/588017390.db2.gz CDPNSKAGZPPRCH-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1n[nH]cc1-c1nnn[n-]1 ZINC000826281188 588020894 /nfs/dbraw/zinc/02/08/94/588020894.db2.gz HZSNEGJNBWYZFY-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL O=C([O-])Cn1cc(C=NNc2ccc(-c3nnn[n-]3)c(Cl)c2)nn1 ZINC000826461183 588053748 /nfs/dbraw/zinc/05/37/48/588053748.db2.gz JOWUJOAJYMZBSH-UHFFFAOYSA-N -2 3 347.726 0.642 20 30 ECEDHL O=C([O-])Cn1cc(C=NNc2ccc(-c3nn[n-]n3)c(Cl)c2)nn1 ZINC000826461183 588053749 /nfs/dbraw/zinc/05/37/49/588053749.db2.gz JOWUJOAJYMZBSH-UHFFFAOYSA-N -2 3 347.726 0.642 20 30 ECEDHL COC[C@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000833721370 588562868 /nfs/dbraw/zinc/56/28/68/588562868.db2.gz NYUAWHAAUNPQEP-ZDUSSCGKSA-N -2 3 330.337 0.855 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC(C)C ZINC000194604311 612236006 /nfs/dbraw/zinc/23/60/06/612236006.db2.gz QAXYRNRNBDBFNJ-UHFFFAOYSA-N -2 3 339.417 0.898 20 30 ECEDHL Cc1nn(C)c(C)c1[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287214988 269926375 /nfs/dbraw/zinc/92/63/75/269926375.db2.gz MTARREGWWSBSQW-LBPRGKRZSA-N -2 3 338.345 0.606 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000274932008 263528233 /nfs/dbraw/zinc/52/82/33/263528233.db2.gz DLLWEPYRVYINJS-MRVPVSSYSA-N -3 3 346.748 0.665 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3nnn[n-]3)cc2)cn1 ZINC000164319887 436930394 /nfs/dbraw/zinc/93/03/94/436930394.db2.gz WXELMZDTISZKTQ-UHFFFAOYSA-N -2 3 341.356 0.858 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3nn[n-]n3)cc2)cn1 ZINC000164319887 436930396 /nfs/dbraw/zinc/93/03/96/436930396.db2.gz WXELMZDTISZKTQ-UHFFFAOYSA-N -2 3 341.356 0.858 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-] ZINC000278261021 437297346 /nfs/dbraw/zinc/29/73/46/437297346.db2.gz NTTQQTYUQLKRGP-UHFFFAOYSA-N -2 3 345.764 0.081 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000593257254 439358169 /nfs/dbraw/zinc/35/81/69/439358169.db2.gz BFNQKAONFIDPRH-DTWKUNHWSA-N -2 3 330.387 0.778 20 30 ECEDHL CO[C@H](C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)CC(=O)[O-] ZINC000530542324 439500873 /nfs/dbraw/zinc/50/08/73/439500873.db2.gz XWGQDOMLSYQMEM-QMMMGPOBSA-N -2 3 343.317 0.234 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](CCC(=O)[O-])C(=O)[O-] ZINC000614327560 439774257 /nfs/dbraw/zinc/77/42/57/439774257.db2.gz CNCFMKQRBGJEHA-SECBINFHSA-N -3 3 346.748 0.808 20 30 ECEDHL C#CC(C)(C)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000733898045 578349103 /nfs/dbraw/zinc/34/91/03/578349103.db2.gz AWTDUTZROCENHT-UHFFFAOYSA-N -2 3 334.394 0.887 20 30 ECEDHL COc1ccc(C=Nn2c(=O)c(C)n[n-]c2=S)cc1-c1nnn[n-]1 ZINC000737081780 578477142 /nfs/dbraw/zinc/47/71/42/578477142.db2.gz BSSULFIUVHDLRB-UHFFFAOYSA-N -2 3 344.360 0.306 20 30 ECEDHL COc1ccc(C=Nn2c(=O)c(C)n[n-]c2=S)cc1-c1nn[n-]n1 ZINC000737081780 578477143 /nfs/dbraw/zinc/47/71/43/578477143.db2.gz BSSULFIUVHDLRB-UHFFFAOYSA-N -2 3 344.360 0.306 20 30 ECEDHL C=CCC1(S(=O)(=O)[N-]C(=O)Cc2c(C)nc(C)[n-]c2=O)CC1 ZINC000810980033 587208434 /nfs/dbraw/zinc/20/84/34/587208434.db2.gz NGZDBXSBNBTPHC-UHFFFAOYSA-N -2 3 325.390 0.896 20 30 ECEDHL Cc1[n-][nH]c(=O)c1NC(=O)CCN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000816741348 587322760 /nfs/dbraw/zinc/32/27/60/587322760.db2.gz IEXKYFHVLXMGJA-UHFFFAOYSA-N -2 3 349.372 0.491 20 30 ECEDHL Cn1c(=O)c2ccc(C(=O)N[C@H]3CCCN([O-])C3=O)cc2[n-]c1=S ZINC000820475947 587536162 /nfs/dbraw/zinc/53/61/62/587536162.db2.gz CZJJKVDGSWUCAU-JTQLQIEISA-N -2 3 348.384 0.332 20 30 ECEDHL CC(C)(C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)NC(=O)[O-] ZINC000824011079 587848326 /nfs/dbraw/zinc/84/83/26/587848326.db2.gz BSDQPHSJRUTTBH-UHFFFAOYSA-N -2 3 342.333 0.791 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N1CCC(C(=O)[O-])CC1 ZINC000825711160 587957026 /nfs/dbraw/zinc/95/70/26/587957026.db2.gz RPECZZABKKJZIJ-UHFFFAOYSA-N -2 3 326.378 0.585 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000826379180 588036359 /nfs/dbraw/zinc/03/63/59/588036359.db2.gz LBISMKMLLCMEGB-LBPRGKRZSA-N -2 3 335.327 0.834 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000826379180 588036362 /nfs/dbraw/zinc/03/63/62/588036362.db2.gz LBISMKMLLCMEGB-LBPRGKRZSA-N -2 3 335.327 0.834 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)[nH]2)cc1 ZINC000826385831 588037788 /nfs/dbraw/zinc/03/77/88/588037788.db2.gz CWLQRCYVYRFPQE-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)[nH]2)cc1 ZINC000826385831 588037790 /nfs/dbraw/zinc/03/77/90/588037790.db2.gz CWLQRCYVYRFPQE-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL O=C1[N-]c2c(ccc([O-])c2F)C1=NN[C@H]1CCCS(=O)(=O)C1 ZINC000863135847 589990814 /nfs/dbraw/zinc/99/08/14/589990814.db2.gz PMPROBRINWWOCG-ZETCQYMHSA-N -2 3 327.337 0.354 20 30 ECEDHL CC(C)OC[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000863417334 590012634 /nfs/dbraw/zinc/01/26/34/590012634.db2.gz SNRMMGHRPVXZNS-NSHDSACASA-N -2 3 330.337 0.854 20 30 ECEDHL Cn1cc([C@@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)C(=O)[O-])cn1 ZINC000548536941 302307846 /nfs/dbraw/zinc/30/78/46/302307846.db2.gz BKAHMQJYYMMSAA-GFCCVEGCSA-N -2 3 338.320 0.535 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@@H]2C)C(=O)[O-] ZINC000561094284 438842993 /nfs/dbraw/zinc/84/29/93/438842993.db2.gz DUUULSKHGUYCJA-QWRGUYRKSA-N -2 3 325.390 0.925 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)cs1)C(=O)[O-] ZINC000541002596 439550381 /nfs/dbraw/zinc/55/03/81/439550381.db2.gz YWTRAUWCCJGFSJ-SECBINFHSA-N -2 3 331.371 0.680 20 30 ECEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C ZINC000650421591 440638499 /nfs/dbraw/zinc/63/84/99/440638499.db2.gz RCCQACQGBPBJPB-SNVBAGLBSA-N -2 3 344.389 0.988 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1C=C[C@H](C(=O)[O-])C1 ZINC000548230097 322151797 /nfs/dbraw/zinc/15/17/97/322151797.db2.gz BLBQMRAUIMYDCG-IUCAKERBSA-N -2 3 337.313 0.774 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1ccc(C#N)cc1F)CC(=O)[O-] ZINC000548356431 322156179 /nfs/dbraw/zinc/15/61/79/322156179.db2.gz DSAZYHBOGFIHMJ-ZDUSSCGKSA-N -2 3 330.337 0.449 20 30 ECEDHL CCOc1nc2sccn2c1C=NN=c1nc2[nH][n-]cc-2c([O-])n1 ZINC000753921373 579409309 /nfs/dbraw/zinc/40/93/09/579409309.db2.gz GGBCNHVBWDMSLF-UHFFFAOYSA-N -2 3 344.360 0.986 20 30 ECEDHL CCCCCCN(C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000736447885 578429475 /nfs/dbraw/zinc/42/94/75/578429475.db2.gz JIDGQVCZXWGFGX-UHFFFAOYSA-N -2 3 331.384 0.912 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](CC1CC1)C(=O)[O-] ZINC000806640549 587102189 /nfs/dbraw/zinc/10/21/89/587102189.db2.gz NPBKCZMCKCVCBQ-SNVBAGLBSA-N -2 3 339.329 0.998 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000821378768 587589913 /nfs/dbraw/zinc/58/99/13/587589913.db2.gz UAANQIMAHADBFH-VIFPVBQESA-N -2 3 348.388 0.793 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000821378766 587590192 /nfs/dbraw/zinc/59/01/92/587590192.db2.gz UAANQIMAHADBFH-SECBINFHSA-N -2 3 348.388 0.793 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000825593727 587951856 /nfs/dbraw/zinc/95/18/56/587951856.db2.gz BIJXYGYNTPZCKJ-JTQLQIEISA-N -2 3 331.336 0.060 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000825593727 587951858 /nfs/dbraw/zinc/95/18/58/587951858.db2.gz BIJXYGYNTPZCKJ-JTQLQIEISA-N -2 3 331.336 0.060 20 30 ECEDHL COc1cc(-c2nnn[n-]2)ccc1Cn1ccc(C=N[O-])nc1=O ZINC000826174428 588005247 /nfs/dbraw/zinc/00/52/47/588005247.db2.gz WJVOSSIPHPUHPI-UHFFFAOYSA-N -2 3 327.304 0.288 20 30 ECEDHL COc1cc(-c2nn[n-]n2)ccc1Cn1ccc(C=N[O-])nc1=O ZINC000826174428 588005249 /nfs/dbraw/zinc/00/52/49/588005249.db2.gz WJVOSSIPHPUHPI-UHFFFAOYSA-N -2 3 327.304 0.288 20 30 ECEDHL COC[C@@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000833721367 588562757 /nfs/dbraw/zinc/56/27/57/588562757.db2.gz NYUAWHAAUNPQEP-CYBMUJFWSA-N -2 3 330.337 0.855 20 30 ECEDHL C=C(Cl)C[C@H]([N-]S(=O)(=O)c1cnn([C@H]2CCOC2)c1)C(=O)[O-] ZINC000863421486 590013322 /nfs/dbraw/zinc/01/33/22/590013322.db2.gz YMPZGKPPSDGHQW-ONGXEEELSA-N -2 3 349.796 0.719 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1ccc(F)cc1C#N)CC(=O)[O-] ZINC000275671293 263632129 /nfs/dbraw/zinc/63/21/29/263632129.db2.gz PTEADLBXWRNTHV-CYBMUJFWSA-N -2 3 330.337 0.449 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C1(C(=O)[O-])CCC1 ZINC000578084667 438896858 /nfs/dbraw/zinc/89/68/58/438896858.db2.gz NFMAOMQWMARWPQ-UHFFFAOYSA-N -2 3 325.302 0.752 20 30 ECEDHL C[C@H](OC(=O)CCC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000737706123 578518495 /nfs/dbraw/zinc/51/84/95/578518495.db2.gz QERKNNQOPBKZAI-VIFPVBQESA-N -2 3 340.357 0.522 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)[C@@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000762047622 579534950 /nfs/dbraw/zinc/53/49/50/579534950.db2.gz BOLROXHPKXBKDD-SECBINFHSA-N -2 3 332.403 0.514 20 30 ECEDHL N#Cc1ccc([C@H](OC(=O)CC[C@H]2NC(=O)[N-]C2=O)C(=O)[O-])cc1 ZINC000739111969 579666820 /nfs/dbraw/zinc/66/68/20/579666820.db2.gz WUZOBWRMSARXOL-PWSUYJOCSA-N -2 3 331.284 0.215 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000821687562 587622128 /nfs/dbraw/zinc/62/21/28/587622128.db2.gz FNPCZCSUTXAUJA-SECBINFHSA-N -2 3 334.361 0.403 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000821687562 587622129 /nfs/dbraw/zinc/62/21/29/587622129.db2.gz FNPCZCSUTXAUJA-SECBINFHSA-N -2 3 334.361 0.403 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nnn[n-]3)c2)cc1 ZINC000826386063 588037728 /nfs/dbraw/zinc/03/77/28/588037728.db2.gz NJLVZLNEFQVIAY-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nn[n-]n3)c2)cc1 ZINC000826386063 588037729 /nfs/dbraw/zinc/03/77/29/588037729.db2.gz NJLVZLNEFQVIAY-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL C=CCCO[N-]C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000856029478 589651604 /nfs/dbraw/zinc/65/16/04/589651604.db2.gz PLWNGYCXQWTGCY-UHFFFAOYSA-N -2 3 336.392 0.884 20 30 ECEDHL O=C1[N-]c2c(ccc([O-])c2F)C1=NN[C@@H]1CCCS(=O)(=O)C1 ZINC000863135846 589990678 /nfs/dbraw/zinc/99/06/78/589990678.db2.gz PMPROBRINWWOCG-SSDOTTSWSA-N -2 3 327.337 0.354 20 30 ECEDHL Cc1cccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1[O-] ZINC000530266539 268049367 /nfs/dbraw/zinc/04/93/67/268049367.db2.gz KVWGIBYCPWKROI-UHFFFAOYSA-N -2 3 326.312 0.532 20 30 ECEDHL Cn1cc([C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2F)C(=O)[O-])cn1 ZINC000547875826 302274213 /nfs/dbraw/zinc/27/42/13/302274213.db2.gz QZVHRKBNUNDNHD-LBPRGKRZSA-N -2 3 338.320 0.535 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)s1)C(=O)[O-] ZINC000275063103 436917655 /nfs/dbraw/zinc/91/76/55/436917655.db2.gz UZDSWLDUYBQEHN-MRVPVSSYSA-N -2 3 331.371 0.680 20 30 ECEDHL CC[C@H](C#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000339408638 437465186 /nfs/dbraw/zinc/46/51/86/437465186.db2.gz CNRBPDZFXFLJPD-MRVPVSSYSA-N -2 3 335.382 0.778 20 30 ECEDHL C=CCCn1cc(C(=O)[N-]c2nnc([N-]S(C)(=O)=O)s2)nn1 ZINC000424723933 437986869 /nfs/dbraw/zinc/98/68/69/437986869.db2.gz PYNQHWFNTCMXAY-UHFFFAOYSA-N -2 3 343.394 0.330 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@]1(C(=O)[O-])CCOC1 ZINC000595998726 438912894 /nfs/dbraw/zinc/91/28/94/438912894.db2.gz WKMKEMJWZIZCBT-MRXNPFEDSA-N -2 3 333.344 0.568 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-])C(=O)[O-] ZINC000565361017 438944259 /nfs/dbraw/zinc/94/42/59/438944259.db2.gz DINUJTRHVZEMBX-SNVBAGLBSA-N -2 3 344.345 0.837 20 30 ECEDHL CCC[C@H](O)[C@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)C(=O)[O-] ZINC000614361283 439774722 /nfs/dbraw/zinc/77/47/22/439774722.db2.gz XCPWCIVMAHJREV-STQMWFEESA-N -2 3 344.364 0.731 20 30 ECEDHL CCC[C@H](O)[C@@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)C(=O)[O-] ZINC000614361282 439774816 /nfs/dbraw/zinc/77/48/16/439774816.db2.gz XCPWCIVMAHJREV-QWHCGFSZSA-N -2 3 344.364 0.731 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]2CCOC2)c(Cl)c1 ZINC000547879962 322141688 /nfs/dbraw/zinc/14/16/88/322141688.db2.gz MWJPUVSHZIGISB-CABZTGNLSA-N -2 3 344.776 0.980 20 30 ECEDHL COc1cc(C(=O)/C=C/c2cn(CC(=O)[O-])nn2)c(OC)cc1[O-] ZINC000759084248 579486066 /nfs/dbraw/zinc/48/60/66/579486066.db2.gz UNJJGMNANMGNBT-ONEGZZNKSA-N -2 3 333.300 0.982 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)c1cc(-c2nnn[n-]2)ccc1C ZINC000735438249 578384468 /nfs/dbraw/zinc/38/44/68/578384468.db2.gz YYTUIOGCEKNFFZ-UHFFFAOYSA-N -2 3 337.361 0.183 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)c1cc(-c2nn[n-]n2)ccc1C ZINC000735438249 578384469 /nfs/dbraw/zinc/38/44/69/578384469.db2.gz YYTUIOGCEKNFFZ-UHFFFAOYSA-N -2 3 337.361 0.183 20 30 ECEDHL CN(C)Cc1cccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1 ZINC000736771091 578450770 /nfs/dbraw/zinc/45/07/70/578450770.db2.gz HTEULPBRTBOBNC-UHFFFAOYSA-N -2 3 337.347 0.775 20 30 ECEDHL CC(C)(NC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000737596462 578509859 /nfs/dbraw/zinc/50/98/59/578509859.db2.gz ODFJERWBHGFTTD-UHFFFAOYSA-N -2 3 339.373 0.095 20 30 ECEDHL CC(=O)Nc1cc(S(=O)(=O)[N-]c2cnn(CC#N)c2)ccc1[O-] ZINC000765069011 579061130 /nfs/dbraw/zinc/06/11/30/579061130.db2.gz VFUJKYUDBDIJIK-UHFFFAOYSA-N -2 3 335.345 0.871 20 30 ECEDHL N#Cc1ccc([C@H](OC(=O)CC[C@@H]2NC(=O)[N-]C2=O)C(=O)[O-])cc1 ZINC000739111968 579666895 /nfs/dbraw/zinc/66/68/95/579666895.db2.gz WUZOBWRMSARXOL-JQWIXIFHSA-N -2 3 331.284 0.215 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cn1C ZINC000821378730 587589964 /nfs/dbraw/zinc/58/99/64/587589964.db2.gz SMVDUJCPSOLQKJ-NSHDSACASA-N -2 3 345.363 0.070 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cn1C ZINC000821378730 587589966 /nfs/dbraw/zinc/58/99/66/587589966.db2.gz SMVDUJCPSOLQKJ-NSHDSACASA-N -2 3 345.363 0.070 20 30 ECEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)[nH]1 ZINC000826384549 588037477 /nfs/dbraw/zinc/03/74/77/588037477.db2.gz ZVHSXAQBQQEKCG-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)[nH]1 ZINC000826384549 588037479 /nfs/dbraw/zinc/03/74/79/588037479.db2.gz ZVHSXAQBQQEKCG-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)c1nnc2ccccc2c1[O-] ZINC000831092350 588404526 /nfs/dbraw/zinc/40/45/26/588404526.db2.gz UQPAGBIDDCVNSE-SECBINFHSA-N -2 3 327.300 0.663 20 30 ECEDHL C=CCNC(=O)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1OC ZINC000833376708 588537177 /nfs/dbraw/zinc/53/71/77/588537177.db2.gz PGDGLHMDCMWMJW-UHFFFAOYSA-N -2 3 334.375 0.035 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cc2)cn1 ZINC000362958987 270007207 /nfs/dbraw/zinc/00/72/07/270007207.db2.gz WUVFQKZBTBTMNC-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cc2)cn1 ZINC000362958987 270007208 /nfs/dbraw/zinc/00/72/08/270007208.db2.gz WUVFQKZBTBTMNC-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL CCc1ccc([O-])c(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1 ZINC000530270840 270008089 /nfs/dbraw/zinc/00/80/89/270008089.db2.gz XCDJROGXCNUPOD-UHFFFAOYSA-N -2 3 340.339 0.786 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000290894409 266283950 /nfs/dbraw/zinc/28/39/50/266283950.db2.gz DGEOXRSRWMRHFD-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000290457480 266285615 /nfs/dbraw/zinc/28/56/15/266285615.db2.gz DGEOXRSRWMRHFD-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL COCC[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000160692367 436877126 /nfs/dbraw/zinc/87/71/26/436877126.db2.gz KVUOLQYNMHUPDA-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL C=CC[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-] ZINC000274874165 436886372 /nfs/dbraw/zinc/88/63/72/436886372.db2.gz BHPGCFWOTSSWJB-SECBINFHSA-N -2 3 330.318 0.911 20 30 ECEDHL C=CCC[C@@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)C(=O)[O-] ZINC000262898763 436943922 /nfs/dbraw/zinc/94/39/22/436943922.db2.gz MCZDYMQZWIUOSO-CYBMUJFWSA-N -2 3 345.355 0.616 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C[C@H](C)c1nnn[n-]1 ZINC000352465983 438427079 /nfs/dbraw/zinc/42/70/79/438427079.db2.gz SIMRNQOYLISSFZ-VIFPVBQESA-N -2 3 343.391 0.984 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C[C@H](C)c1nn[n-]n1 ZINC000352465983 438427082 /nfs/dbraw/zinc/42/70/82/438427082.db2.gz SIMRNQOYLISSFZ-VIFPVBQESA-N -2 3 343.391 0.984 20 30 ECEDHL Cc1nc(C[N-]S(=O)(=O)c2cncc(C#N)c2)ccc1C(=O)[O-] ZINC000577908692 438880763 /nfs/dbraw/zinc/88/07/63/438880763.db2.gz GJXTYWISLQJSGD-UHFFFAOYSA-N -2 3 332.341 0.833 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@@H](C[C@H]1CCOC1)C(=O)[O-] ZINC000593257253 439357712 /nfs/dbraw/zinc/35/77/12/439357712.db2.gz BFNQKAONFIDPRH-BDAKNGLRSA-N -2 3 330.387 0.778 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@@H]2C)C(=O)[O-] ZINC000646046699 440982928 /nfs/dbraw/zinc/98/29/28/440982928.db2.gz MGPTVAIYHVTVQB-QWRGUYRKSA-N -2 3 343.405 0.715 20 30 ECEDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1cnn(CC#N)c1 ZINC000737226121 578486228 /nfs/dbraw/zinc/48/62/28/578486228.db2.gz PYLMSMPYODMCGK-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1cnn(CC#N)c1 ZINC000737226121 578486229 /nfs/dbraw/zinc/48/62/29/578486229.db2.gz PYLMSMPYODMCGK-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1ccc(CC(=O)[N-]OCCOC)s1 ZINC000820608940 587544346 /nfs/dbraw/zinc/54/43/46/587544346.db2.gz PFBWRBYLTKYJPZ-UHFFFAOYSA-N -2 3 334.419 0.449 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000821688022 587622184 /nfs/dbraw/zinc/62/21/84/587622184.db2.gz ZZCVHOJZZJWQOV-QMMMGPOBSA-N -2 3 334.361 0.403 20 30 ECEDHL Cc1cc(=O)[n-]c(CSc2nc(N)c(-c3nnn[n-]3)cc2C#N)n1 ZINC000822210817 587648319 /nfs/dbraw/zinc/64/83/19/587648319.db2.gz SBINHCBPHOEGJM-UHFFFAOYSA-N -2 3 341.360 0.812 20 30 ECEDHL Cc1cc(=O)[n-]c(CSc2nc(N)c(-c3nn[n-]n3)cc2C#N)n1 ZINC000822210817 587648320 /nfs/dbraw/zinc/64/83/20/587648320.db2.gz SBINHCBPHOEGJM-UHFFFAOYSA-N -2 3 341.360 0.812 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2cccc(-c3nnn[n-]3)c2)nn1 ZINC000823387586 587719131 /nfs/dbraw/zinc/71/91/31/587719131.db2.gz PSPNTUMJDYJTKT-SNAWJCMRSA-N -2 3 325.288 0.439 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2cccc(-c3nn[n-]n3)c2)nn1 ZINC000823387586 587719133 /nfs/dbraw/zinc/71/91/33/587719133.db2.gz PSPNTUMJDYJTKT-SNAWJCMRSA-N -2 3 325.288 0.439 20 30 ECEDHL O=c1nc(C=N[O-])ccn1CCOc1cccc(-c2nnn[n-]2)c1 ZINC000826502083 588064970 /nfs/dbraw/zinc/06/49/70/588064970.db2.gz UDEHDWZHVRQXJG-UHFFFAOYSA-N -2 3 327.304 0.311 20 30 ECEDHL C=CCN1CCC([N-]S(=O)(=O)c2csnc2C(=O)[O-])CC1 ZINC000833377495 588537197 /nfs/dbraw/zinc/53/71/97/588537197.db2.gz ZGUQZGIEUQJDRF-UHFFFAOYSA-N -2 3 331.419 0.770 20 30 ECEDHL C[C@H](C(=O)[O-])n1cccc1CN=Nc1nc2c(cnn2C)c(=O)[n-]1 ZINC000833407608 588540372 /nfs/dbraw/zinc/54/03/72/588540372.db2.gz TZEUITNBEHCVPK-MRVPVSSYSA-N -2 3 329.320 0.962 20 30 ECEDHL CC[C@@H](C#N)[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC000833636189 588556023 /nfs/dbraw/zinc/55/60/23/588556023.db2.gz KYCZKDGKKNZXTJ-LURJTMIESA-N -2 3 332.359 0.813 20 30 ECEDHL CC[C@H](OC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000833645689 588556377 /nfs/dbraw/zinc/55/63/77/588556377.db2.gz PONTYXAASDEXGP-JTQLQIEISA-N -2 3 340.357 0.522 20 30 ECEDHL N#Cc1nc(NC(=O)C[N-]S(=O)(=O)c2ccccc2F)[n-]c1C#N ZINC000352610020 268324107 /nfs/dbraw/zinc/32/41/07/268324107.db2.gz NCYZPNSFHVSGLI-UHFFFAOYSA-N -2 3 348.319 0.209 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000547875294 302273996 /nfs/dbraw/zinc/27/39/96/302273996.db2.gz BKIKYIGVFWQTHJ-PRHODGIISA-N -2 3 344.776 0.980 20 30 ECEDHL CCC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560206 302309565 /nfs/dbraw/zinc/30/95/65/302309565.db2.gz IBLVDQDQLMUTFC-LLVKDONJSA-N -2 3 328.321 0.798 20 30 ECEDHL C=CC[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-] ZINC000274946939 436898759 /nfs/dbraw/zinc/89/87/59/436898759.db2.gz RYOQPJDKTIWIAG-VIFPVBQESA-N -2 3 330.318 0.911 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@]2(C(=O)[O-])CCOC2)c1 ZINC000160696894 303191719 /nfs/dbraw/zinc/19/17/19/303191719.db2.gz FYIJRWLOOYLMOL-LBPRGKRZSA-N -2 3 330.749 0.734 20 30 ECEDHL COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000379258330 438410681 /nfs/dbraw/zinc/41/06/81/438410681.db2.gz KSXBBLRIJRKDGY-SECBINFHSA-N -2 3 346.748 0.506 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C[C@H](Oc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000548542486 438730513 /nfs/dbraw/zinc/73/05/13/438730513.db2.gz JKXIPGSHIGSMAQ-LBPRGKRZSA-N -2 3 342.348 0.881 20 30 ECEDHL C=CCn1cc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2CC)nn1 ZINC000581664962 439240908 /nfs/dbraw/zinc/24/09/08/439240908.db2.gz MJOYWDOVEWIAGL-UHFFFAOYSA-N -2 3 340.361 0.796 20 30 ECEDHL Cc1ncsc1[C@H]([N-]S(=O)(=O)c1ccc(C#N)nc1)C(=O)[O-] ZINC000527052205 439253063 /nfs/dbraw/zinc/25/30/63/439253063.db2.gz PFYHDWIJQLFFNI-JTQLQIEISA-N -2 3 338.370 0.822 20 30 ECEDHL C[C@H](C(=O)[O-])C1([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1 ZINC000593273415 439361809 /nfs/dbraw/zinc/36/18/09/439361809.db2.gz KEIPVRQCZZNQGN-MRVPVSSYSA-N -2 3 339.329 0.998 20 30 ECEDHL C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000562643840 322279764 /nfs/dbraw/zinc/27/97/64/322279764.db2.gz KIJUOYXKILBIOR-SFYZADRCSA-N -2 3 327.318 0.854 20 30 ECEDHL C[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)[C@H](C)C(=O)[O-] ZINC000562643839 322279770 /nfs/dbraw/zinc/27/97/70/322279770.db2.gz KIJUOYXKILBIOR-JGVFFNPUSA-N -2 3 327.318 0.854 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000736451202 578429527 /nfs/dbraw/zinc/42/95/27/578429527.db2.gz KLDJPLUSBHYPSL-NSHDSACASA-N -2 3 327.348 0.891 20 30 ECEDHL CCN(C)S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000744238721 579807478 /nfs/dbraw/zinc/80/74/78/579807478.db2.gz LAPGSFVOCBFZEM-UHFFFAOYSA-N -2 3 340.405 0.521 20 30 ECEDHL Oc1[n-]c(NN=Cc2ccc(-c3nnn[n-]3)cc2F)nc2nncc1-2 ZINC000823657722 587736700 /nfs/dbraw/zinc/73/67/00/587736700.db2.gz UBODBSXLMWEGLI-UHFFFAOYSA-N -2 3 340.282 0.197 20 30 ECEDHL C#CCCCCC(=O)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823837718 587745204 /nfs/dbraw/zinc/74/52/04/587745204.db2.gz GEIVIHXOWXIULT-UHFFFAOYSA-N -2 3 333.373 0.865 20 30 ECEDHL C#CCCCCC(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823837718 587745205 /nfs/dbraw/zinc/74/52/05/587745205.db2.gz GEIVIHXOWXIULT-UHFFFAOYSA-N -2 3 333.373 0.865 20 30 ECEDHL Cc1cccc(S(=O)(=O)[N-]c2nn(C)cc2C#N)c1-c1nnn[n-]1 ZINC000826304066 588022453 /nfs/dbraw/zinc/02/24/53/588022453.db2.gz UTPJVHGUCKFGRE-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cc1cccc(S(=O)(=O)[N-]c2nn(C)cc2C#N)c1-c1nn[n-]n1 ZINC000826304066 588022455 /nfs/dbraw/zinc/02/24/55/588022455.db2.gz UTPJVHGUCKFGRE-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cc1oc(S(=O)(=O)[N-]C2CCN(CC#N)CC2)cc1C(=O)[O-] ZINC000833029026 588515333 /nfs/dbraw/zinc/51/53/33/588515333.db2.gz XKYCNSMQYYIHSO-UHFFFAOYSA-N -2 3 327.362 0.553 20 30 ECEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C)C(=O)[O-] ZINC000844784568 589120805 /nfs/dbraw/zinc/12/08/05/589120805.db2.gz GIWAEFPQVCCXTQ-SNVBAGLBSA-N -2 3 344.389 0.988 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC(F)F ZINC000851357779 589400670 /nfs/dbraw/zinc/40/06/70/589400670.db2.gz FZSXCSYQUNBZGK-UHFFFAOYSA-N -2 3 347.343 0.919 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])C1CC1 ZINC000547934536 302277268 /nfs/dbraw/zinc/27/72/68/302277268.db2.gz QSYLELGLDNANIH-NSHDSACASA-N -2 3 325.302 0.608 20 30 ECEDHL C=CCC[C@@H](NC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000263014537 436949279 /nfs/dbraw/zinc/94/92/79/436949279.db2.gz XNYFVZFQAQSCCI-SJKOYZFVSA-N -2 3 345.355 0.890 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-][C@H](CC2CCCCC2)[C@@H](O)C(=O)[O-])CC1 ZINC000549935512 438736656 /nfs/dbraw/zinc/73/66/56/438736656.db2.gz DOPKMKCFFBPLAF-CHWSQXEVSA-N -2 3 344.433 0.994 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@H](CN1CCCCC1)C(=O)[O-] ZINC000593259946 439356960 /nfs/dbraw/zinc/35/69/60/439356960.db2.gz MPJTYQBXPJIGBK-SNVBAGLBSA-N -2 3 343.430 0.837 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000583537382 439478198 /nfs/dbraw/zinc/47/81/98/439478198.db2.gz ICNZHXZUKVBBCS-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL COc1cccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1[O-] ZINC000530266652 439496334 /nfs/dbraw/zinc/49/63/34/439496334.db2.gz PCBIYLZEZYCXSV-UHFFFAOYSA-N -2 3 342.311 0.232 20 30 ECEDHL CO[C@H](C[N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC(=O)[O-] ZINC000530382377 439497980 /nfs/dbraw/zinc/49/79/80/439497980.db2.gz UNCRVTWUGKWPPU-QMMMGPOBSA-N -2 3 332.765 0.980 20 30 ECEDHL C=C(C)C[C@H](NC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000630326204 440880527 /nfs/dbraw/zinc/88/05/27/440880527.db2.gz OCAUBAPADAPIOT-YVEFUNNKSA-N -2 3 345.355 0.890 20 30 ECEDHL CC(C)(CC(=O)[O-])[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000570111882 322676484 /nfs/dbraw/zinc/67/64/84/322676484.db2.gz JQPNHZOVJZCPCZ-UHFFFAOYSA-N -2 3 327.318 0.998 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000737672775 578515117 /nfs/dbraw/zinc/51/51/17/578515117.db2.gz KQLATKJSNIIYRF-CYBMUJFWSA-N -2 3 347.338 0.901 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]OCC(F)(F)F ZINC000766766866 579092561 /nfs/dbraw/zinc/09/25/61/579092561.db2.gz WVSNBYYBIFAEJY-UHFFFAOYSA-N -2 3 337.279 0.335 20 30 ECEDHL C[C@H](CC(=O)[O-])NC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000842697259 589033055 /nfs/dbraw/zinc/03/30/55/589033055.db2.gz QBYQOYXUBKKQFH-SECBINFHSA-N -2 3 339.373 0.095 20 30 ECEDHL C#C[C@@H]([N-]S(=O)(=O)c1cccc(C(=O)[O-])c1F)[C@H]1CCCO1 ZINC000906934249 586995487 /nfs/dbraw/zinc/99/54/87/586995487.db2.gz IGTCUTYIDKLSAJ-GHMZBOCLSA-N -2 3 327.333 0.983 20 30 ECEDHL Cn1cc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)[n-]1 ZINC000814223627 587272024 /nfs/dbraw/zinc/27/20/24/587272024.db2.gz KUGHJFANOMFGHT-UHFFFAOYSA-N -2 3 325.306 0.346 20 30 ECEDHL Cc1ncc(CO)c(C=NNCc2ccc(-c3nnn[n-]3)cc2)c1[O-] ZINC000822472401 587661618 /nfs/dbraw/zinc/66/16/18/587661618.db2.gz RMZMKBCRAFTVQS-UHFFFAOYSA-N -2 3 339.359 0.892 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H](CC(=O)[O-])C1 ZINC000832842532 588507870 /nfs/dbraw/zinc/50/78/70/588507870.db2.gz DDPJCAZRYYRIAU-GFCCVEGCSA-N -2 3 347.371 0.910 20 30 ECEDHL COC[C@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccc(F)cc1C#N ZINC000833721978 588562828 /nfs/dbraw/zinc/56/28/28/588562828.db2.gz IPPYLOSPFPOLMA-ZDUSSCGKSA-N -2 3 330.337 0.855 20 30 ECEDHL C=C[C@H](C)O[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000846552474 589211616 /nfs/dbraw/zinc/21/16/16/589211616.db2.gz IKYHMMZFZBAOLF-VIFPVBQESA-N -2 3 329.334 0.495 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-] ZINC000108444887 589325268 /nfs/dbraw/zinc/32/52/68/589325268.db2.gz DOWOJRBVXTXYAP-QMMMGPOBSA-N -3 3 332.721 0.418 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)[O-])ccc1F ZINC000268963883 201229640 /nfs/dbraw/zinc/22/96/40/201229640.db2.gz BSBQPFJOAUMTAB-VIFPVBQESA-N -2 3 344.364 0.835 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(OC)c(OC)cc1F)C(=O)[O-] ZINC000275081504 201275658 /nfs/dbraw/zinc/27/56/58/201275658.db2.gz YUCBNDZIMMTLMZ-JTQLQIEISA-N -2 3 345.348 0.988 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)c(F)c1)C(=O)[O-] ZINC000277950835 201307824 /nfs/dbraw/zinc/30/78/24/201307824.db2.gz HEEYICXUHCLBCG-LBPRGKRZSA-N -2 3 343.332 0.757 20 30 ECEDHL CO[C@H](C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC(=O)[O-] ZINC000232107944 296725240 /nfs/dbraw/zinc/72/52/40/296725240.db2.gz BXPXNWBFYUFEKJ-VIFPVBQESA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000274920319 436893398 /nfs/dbraw/zinc/89/33/98/436893398.db2.gz BDZFGXYZGLXCLK-MRVPVSSYSA-N -3 3 346.748 0.665 20 30 ECEDHL C=CCC[C@@H](NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000262909788 436943839 /nfs/dbraw/zinc/94/38/39/436943839.db2.gz NCWNOLAACRNFLK-PXAZEXFGSA-N -2 3 345.355 0.890 20 30 ECEDHL COC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000275270893 436948653 /nfs/dbraw/zinc/94/86/53/436948653.db2.gz NGFFQFIDLKRMKF-SNVBAGLBSA-N -2 3 344.320 0.382 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1C[C@H](C(=O)[O-])C1 ZINC000577098755 438813996 /nfs/dbraw/zinc/81/39/96/438813996.db2.gz HMZUQBZXICSUEN-ZKCHVHJHSA-N -2 3 325.302 0.608 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000630319642 440880490 /nfs/dbraw/zinc/88/04/90/440880490.db2.gz FABXUNLXCHNDEP-PXAZEXFGSA-N -2 3 345.355 0.890 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)c1cc[nH]n1 ZINC000789790692 578860008 /nfs/dbraw/zinc/86/00/08/578860008.db2.gz IXAJTOISPLCGFA-UHFFFAOYSA-N -2 3 349.372 0.437 20 30 ECEDHL O=C([O-])CCCNC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000746342280 579836444 /nfs/dbraw/zinc/83/64/44/579836444.db2.gz QHWMKBUQACDIHJ-UHFFFAOYSA-N -2 3 339.373 0.096 20 30 ECEDHL C(=NN=c1[n-]c(-c2ccncc2)no1)C1=S=C(c2nnn[n-]2)C=C1 ZINC000819718421 587487099 /nfs/dbraw/zinc/48/70/99/587487099.db2.gz GEMSOWMJNFEPOS-UHFFFAOYSA-N -2 3 339.344 0.739 20 30 ECEDHL C(=N[N-]c1nc(-c2ccncc2)no1)C1=S=C(c2nnn[n-]2)C=C1 ZINC000819718421 587487100 /nfs/dbraw/zinc/48/71/00/587487100.db2.gz GEMSOWMJNFEPOS-UHFFFAOYSA-N -2 3 339.344 0.739 20 30 ECEDHL C(=NN=c1nc(-c2ccncc2)[n-]o1)C1=S=C(c2nnn[n-]2)C=C1 ZINC000819718421 587487101 /nfs/dbraw/zinc/48/71/01/587487101.db2.gz GEMSOWMJNFEPOS-UHFFFAOYSA-N -2 3 339.344 0.739 20 30 ECEDHL Cc1ccc(-n2[n-]c(C(=O)N[C@H]3CCCN([O-])C3=O)cc2=O)cc1 ZINC000820477533 587536327 /nfs/dbraw/zinc/53/63/27/587536327.db2.gz ZSLXTGXDKYEMRZ-LBPRGKRZSA-N -2 3 330.344 0.584 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)n1 ZINC000822664829 587673039 /nfs/dbraw/zinc/67/30/39/587673039.db2.gz BJOGMLXAUBURBG-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)n1 ZINC000822664829 587673042 /nfs/dbraw/zinc/67/30/42/587673042.db2.gz BJOGMLXAUBURBG-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-] ZINC000548529755 302306925 /nfs/dbraw/zinc/30/69/25/302306925.db2.gz UZCFADBIKMEOAC-SECBINFHSA-N -2 3 345.764 0.209 20 30 ECEDHL CN(CCC#N)S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000547869411 438721479 /nfs/dbraw/zinc/72/14/79/438721479.db2.gz IWNBISGXCQZQBI-UHFFFAOYSA-N -2 3 328.306 0.795 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000548198973 438726416 /nfs/dbraw/zinc/72/64/16/438726416.db2.gz HEXYXDNQOOHXFH-UHFFFAOYSA-N -2 3 339.373 0.937 20 30 ECEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000568964294 439293192 /nfs/dbraw/zinc/29/31/92/439293192.db2.gz KMNZAZOXFQWSEG-SNVBAGLBSA-N -2 3 347.414 0.788 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000574274534 439693699 /nfs/dbraw/zinc/69/36/99/439693699.db2.gz ITKASCATAWFRKG-SECBINFHSA-N -2 3 330.318 0.529 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)C[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630325758 440880146 /nfs/dbraw/zinc/88/01/46/440880146.db2.gz LEKQIHIEQNQFJX-SECBINFHSA-N -2 3 332.403 0.562 20 30 ECEDHL C[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)[C@H](C)C(=O)[O-] ZINC000562643841 322279802 /nfs/dbraw/zinc/27/98/02/322279802.db2.gz KIJUOYXKILBIOR-YUMQZZPRSA-N -2 3 327.318 0.854 20 30 ECEDHL C[C@@](CO)(C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N)CC(=O)[O-] ZINC000780285306 578690813 /nfs/dbraw/zinc/69/08/13/578690813.db2.gz GZVIGRVLFBGNGE-ZDUSSCGKSA-N -2 3 346.792 0.963 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000776532398 579283119 /nfs/dbraw/zinc/28/31/19/579283119.db2.gz CWYASBODUUZPOA-CABZTGNLSA-N -2 3 342.348 0.855 20 30 ECEDHL CC(C)OCCO[N-]C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000812806058 587243203 /nfs/dbraw/zinc/24/32/03/587243203.db2.gz MFDYRTSTUVPMHN-UHFFFAOYSA-N -2 3 341.389 0.198 20 30 ECEDHL CCNC(=O)COc1ccc(C=Nn2c(=O)[n-][n-]c2=O)cc1OC ZINC000814231253 587271920 /nfs/dbraw/zinc/27/19/20/587271920.db2.gz BCDQTVZKSWLJSC-UHFFFAOYSA-N -2 3 335.320 0.095 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)c1C#N ZINC000826322614 588024657 /nfs/dbraw/zinc/02/46/57/588024657.db2.gz UKPJKAXAURPSJC-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)c1C#N ZINC000826322614 588024659 /nfs/dbraw/zinc/02/46/59/588024659.db2.gz UKPJKAXAURPSJC-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL CN(CC[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000833872871 588574064 /nfs/dbraw/zinc/57/40/64/588574064.db2.gz QSZNNUYSSZLJMB-UHFFFAOYSA-N -2 3 328.306 0.355 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCN(C(=O)[O-])C2)c(F)c1 ZINC000833977328 588583101 /nfs/dbraw/zinc/58/31/01/588583101.db2.gz MTBDMLCXSCFTIU-JTQLQIEISA-N -2 3 327.337 0.976 20 30 ECEDHL C=CCC[C@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-] ZINC000262959483 750218996 /nfs/dbraw/zinc/21/89/96/750218996.db2.gz ROIHJLXJFIVMAQ-JTQLQIEISA-N -2 3 330.362 0.645 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](CC)C(=O)[O-])ccc1F ZINC000268946230 201230076 /nfs/dbraw/zinc/23/00/76/201230076.db2.gz WIMNONLECHGLQW-LLVKDONJSA-N -2 3 344.364 0.883 20 30 ECEDHL C[C@](CO)(C[N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC(=O)[O-] ZINC000548356892 302297681 /nfs/dbraw/zinc/29/76/81/302297681.db2.gz PMHLQZIINAPTAI-CYBMUJFWSA-N -2 3 346.792 0.963 20 30 ECEDHL CCC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560207 302309705 /nfs/dbraw/zinc/30/97/05/302309705.db2.gz IBLVDQDQLMUTFC-NSHDSACASA-N -2 3 328.321 0.798 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000577484874 438846083 /nfs/dbraw/zinc/84/60/83/438846083.db2.gz IDTROVDJBVZNDU-BDAKNGLRSA-N -2 3 339.329 0.998 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-][C@H](CCCC(=O)[O-])C(=O)[O-] ZINC000593270762 439359334 /nfs/dbraw/zinc/35/93/34/439359334.db2.gz VVWZCNJXNNFLRA-SSDOTTSWSA-N -3 3 332.359 0.606 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C[C@H]2CCOC2)C(=O)[O-])s1 ZINC000571503384 439506581 /nfs/dbraw/zinc/50/65/81/439506581.db2.gz BAHDGFOBOWZJSS-SCZZXKLOSA-N -2 3 330.387 0.778 20 30 ECEDHL COc1nc2sccn2c1C=NN=c1nc2[nH][n-]cc-2c([O-])n1 ZINC000731156040 578311004 /nfs/dbraw/zinc/31/10/04/578311004.db2.gz ZATBOVKKEKMZAS-UHFFFAOYSA-N -2 3 330.333 0.596 20 30 ECEDHL N#Cc1cccnc1NCC[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000739142903 579669248 /nfs/dbraw/zinc/66/92/48/579669248.db2.gz SJEBESOTVULFFG-UHFFFAOYSA-N -2 3 336.329 0.635 20 30 ECEDHL O=C1[N-]c2c(ccc([O-])c2F)C1=NNC(=S)NC[C@@H]1CCCO1 ZINC000841608054 588996752 /nfs/dbraw/zinc/99/67/52/588996752.db2.gz RROMFVUYWCZDID-ZETCQYMHSA-N -2 3 338.364 0.831 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000821688021 587621939 /nfs/dbraw/zinc/62/19/39/587621939.db2.gz ZZCVHOJZZJWQOV-MRVPVSSYSA-N -2 3 334.361 0.403 20 30 ECEDHL COC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548261258 302293116 /nfs/dbraw/zinc/29/31/16/302293116.db2.gz LPKDCFRHIDYIIH-SNVBAGLBSA-N -2 3 344.320 0.382 20 30 ECEDHL CCC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000275085864 436921383 /nfs/dbraw/zinc/92/13/83/436921383.db2.gz ZPTHDPDXKVOZRG-NSHDSACASA-N -2 3 328.321 0.798 20 30 ECEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000568964293 439293825 /nfs/dbraw/zinc/29/38/25/439293825.db2.gz KMNZAZOXFQWSEG-JTQLQIEISA-N -2 3 347.414 0.788 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1C)C(=O)[O-] ZINC000541927694 439555706 /nfs/dbraw/zinc/55/57/06/439555706.db2.gz MFMPHZPLLFEEMU-SECBINFHSA-N -2 3 329.330 0.520 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000630326202 440879988 /nfs/dbraw/zinc/87/99/88/440879988.db2.gz OCAUBAPADAPIOT-SJKOYZFVSA-N -2 3 345.355 0.890 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]CC2(C(=O)[O-])CCOCC2)c(F)c1 ZINC000548229356 322151519 /nfs/dbraw/zinc/15/15/19/322151519.db2.gz UBQRSNZHRDDYTH-UHFFFAOYSA-N -2 3 342.348 0.857 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(-c2nnn[n-]2)cc1 ZINC000735451145 578384474 /nfs/dbraw/zinc/38/44/74/578384474.db2.gz QBXXIISPMRVWBO-UHFFFAOYSA-N -2 3 336.319 0.448 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(-c2nn[n-]n2)cc1 ZINC000735451145 578384475 /nfs/dbraw/zinc/38/44/75/578384475.db2.gz QBXXIISPMRVWBO-UHFFFAOYSA-N -2 3 336.319 0.448 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000776505428 579282683 /nfs/dbraw/zinc/28/26/83/579282683.db2.gz ZKRJCOMTCCQFLR-BXKDBHETSA-N -2 3 344.776 0.980 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000816753161 587323360 /nfs/dbraw/zinc/32/33/60/587323360.db2.gz AMDKIMRTXWXAQF-SNVBAGLBSA-N -2 3 334.307 0.827 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000819848983 587493700 /nfs/dbraw/zinc/49/37/00/587493700.db2.gz WIDRXTWYKRBCLJ-BDJLRTHQSA-N -2 3 344.327 0.380 20 30 ECEDHL N#Cc1cnc([N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)s1 ZINC000822842814 587683195 /nfs/dbraw/zinc/68/31/95/587683195.db2.gz ZYSTWSQFRHNUJU-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL N#Cc1cnc([N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)s1 ZINC000822842814 587683198 /nfs/dbraw/zinc/68/31/98/587683198.db2.gz ZYSTWSQFRHNUJU-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@H](C(=O)[O-])[C@H](C)CC ZINC000825711253 587957072 /nfs/dbraw/zinc/95/70/72/587957072.db2.gz WFSCPZMVAHKSRG-SCZZXKLOSA-N -2 3 328.394 0.877 20 30 ECEDHL CC(=N[N-]S(=O)(=O)Cc1ccccc1)c1cn(CC(=O)[O-])nn1 ZINC000825804385 587962279 /nfs/dbraw/zinc/96/22/79/587962279.db2.gz HWYBOBUDIFHNCO-UHFFFAOYSA-N -2 3 337.361 0.206 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)c(F)c2)nn1 ZINC000826461548 588054679 /nfs/dbraw/zinc/05/46/79/588054679.db2.gz ZDPHZHUTHCVVHI-RQOWECAXSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)c(F)c2)nn1 ZINC000826461548 588054681 /nfs/dbraw/zinc/05/46/81/588054681.db2.gz ZDPHZHUTHCVVHI-RQOWECAXSA-N -2 3 343.278 0.578 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1CCN(C(=O)[O-])C1 ZINC000833970394 588582821 /nfs/dbraw/zinc/58/28/21/588582821.db2.gz RNBNQZPOAJYLRE-QMMMGPOBSA-N -2 3 340.317 0.497 20 30 ECEDHL CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@@H](C)C(=O)[O-] ZINC000851695269 589415775 /nfs/dbraw/zinc/41/57/75/589415775.db2.gz BXMCSRLUPIOKBN-VIFPVBQESA-N -2 3 339.373 0.047 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000863408928 590011564 /nfs/dbraw/zinc/01/15/64/590011564.db2.gz UVVVIGGRZSXGNY-JTQLQIEISA-N -2 3 330.749 0.922 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])C1CC1 ZINC000547934535 302277255 /nfs/dbraw/zinc/27/72/55/302277255.db2.gz QSYLELGLDNANIH-LLVKDONJSA-N -2 3 325.302 0.608 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(F)(F)F)cn1 ZINC000551997047 302379468 /nfs/dbraw/zinc/37/94/68/302379468.db2.gz IFONLRAXTBRQCO-ZETCQYMHSA-N -2 3 337.279 0.885 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-] ZINC000275118049 436926289 /nfs/dbraw/zinc/92/62/89/436926289.db2.gz SUJUOOYMEPGDQU-SECBINFHSA-N -2 3 345.764 0.209 20 30 ECEDHL CCOC(=O)c1nc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)c[n-]1 ZINC000589976783 438894581 /nfs/dbraw/zinc/89/45/81/438894581.db2.gz NMRXSSKCQDGOSJ-UHFFFAOYSA-N -2 3 335.345 0.962 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000578766446 438952732 /nfs/dbraw/zinc/95/27/32/438952732.db2.gz URNOVZSJWQPQRP-SNVBAGLBSA-N -2 3 344.345 0.837 20 30 ECEDHL C[C@](C[N-]S(=O)(=O)c1ccsc1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000593256967 439357384 /nfs/dbraw/zinc/35/73/84/439357384.db2.gz VATJRQYVKJPFIU-LLVKDONJSA-N -3 3 332.359 0.464 20 30 ECEDHL CC(C)(C#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000541780643 439553109 /nfs/dbraw/zinc/55/31/09/439553109.db2.gz RNLPUKDTTOBKBG-UHFFFAOYSA-N -2 3 335.382 0.778 20 30 ECEDHL N#Cc1[n-]c(NC(=O)c2nnc3ccccc3c2[O-])nc1-c1nn[n-]n1 ZINC000737704356 578518262 /nfs/dbraw/zinc/51/82/62/578518262.db2.gz FATWZXIZNGLKMA-UHFFFAOYSA-N -3 3 348.286 0.363 20 30 ECEDHL N#Cc1[n-]c(NC(=O)c2n[n-]c3ccccc3c2=O)nc1-c1nn[n-]n1 ZINC000737704356 578518263 /nfs/dbraw/zinc/51/82/63/578518263.db2.gz FATWZXIZNGLKMA-UHFFFAOYSA-N -3 3 348.286 0.363 20 30 ECEDHL C[C@@H](OC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000737707777 578518602 /nfs/dbraw/zinc/51/86/02/578518602.db2.gz XEZVXPDSXBGOCR-MRVPVSSYSA-N -2 3 326.330 0.132 20 30 ECEDHL N#CCN1CCC([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)CC1 ZINC000739087059 579665883 /nfs/dbraw/zinc/66/58/83/579665883.db2.gz TXOYYJAPUISSCJ-UHFFFAOYSA-N -2 3 329.403 0.713 20 30 ECEDHL O=C(N[C@H]1CCN([O-])C1=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816695819 587320448 /nfs/dbraw/zinc/32/04/48/587320448.db2.gz LRJAHWFSCVACTB-NWDGAFQWSA-N -2 3 333.344 0.103 20 30 ECEDHL O=C(N[C@@H]1CCN([O-])C1=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816695821 587320461 /nfs/dbraw/zinc/32/04/61/587320461.db2.gz LRJAHWFSCVACTB-VXGBXAGGSA-N -2 3 333.344 0.103 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000816753160 587323311 /nfs/dbraw/zinc/32/33/11/587323311.db2.gz AMDKIMRTXWXAQF-JTQLQIEISA-N -2 3 334.307 0.827 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cn1C ZINC000821055574 587571448 /nfs/dbraw/zinc/57/14/48/587571448.db2.gz DOPDUSNVTVRFOE-LLVKDONJSA-N -2 3 329.364 0.834 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cn1C ZINC000821055574 587571450 /nfs/dbraw/zinc/57/14/50/587571450.db2.gz DOPDUSNVTVRFOE-LLVKDONJSA-N -2 3 329.364 0.834 20 30 ECEDHL C=C[C@@H](C)O[N-]C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000846545579 589211290 /nfs/dbraw/zinc/21/12/90/589211290.db2.gz XOCBJZOVOFKDEW-LLVKDONJSA-N -2 3 336.392 0.882 20 30 ECEDHL COc1ccc(-n2cc([O-])c(C(=O)N[C@@H]3CCCN([O-])C3=O)n2)cc1 ZINC000848136035 589279274 /nfs/dbraw/zinc/27/92/74/589279274.db2.gz KYJBCBFFWQYXGN-GFCCVEGCSA-N -2 3 346.343 0.697 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1 ZINC000861827256 589896449 /nfs/dbraw/zinc/89/64/49/589896449.db2.gz HFSAHDOAPOYBSI-MRVPVSSYSA-N -2 3 349.265 0.568 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](Cc2ccncc2)C(=O)[O-])s1 ZINC000590603234 438940341 /nfs/dbraw/zinc/94/03/41/438940341.db2.gz VCLXROTXYCCIED-NSHDSACASA-N -2 3 337.382 0.989 20 30 ECEDHL Cc1cc2c(c(F)c1)[N-]C(=O)C2=NNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000731157262 578310968 /nfs/dbraw/zinc/31/09/68/578310968.db2.gz JIUAJZJONQKJIE-UHFFFAOYSA-N -2 3 327.279 0.648 20 30 ECEDHL O=c1cn[n-]c(=S)n1N=Cc1cc(O)cc(Br)c1[O-] ZINC000766481831 579088321 /nfs/dbraw/zinc/08/83/21/579088321.db2.gz CFWKOJQUMSETBA-UHFFFAOYSA-N -2 3 343.162 0.983 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]1CCOC1 ZINC000776505460 579282594 /nfs/dbraw/zinc/28/25/94/579282594.db2.gz ZKRJCOMTCCQFLR-CABZTGNLSA-N -2 3 344.776 0.980 20 30 ECEDHL C[C@@H](CCC(=O)[O-])NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000777377203 579297560 /nfs/dbraw/zinc/29/75/60/579297560.db2.gz NGKBQMDOZJNASO-VIFPVBQESA-N -2 3 339.373 0.095 20 30 ECEDHL Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N[C@H]2CCN([O-])C2=O)n1 ZINC000816690854 587319418 /nfs/dbraw/zinc/31/94/18/587319418.db2.gz FDGSWPMMYIBTAB-JTQLQIEISA-N -2 3 334.307 0.745 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2F)n1 ZINC000822665302 587673523 /nfs/dbraw/zinc/67/35/23/587673523.db2.gz NIROAOTXFXSGBA-UHFFFAOYSA-N -2 3 348.323 0.412 20 30 ECEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2F)n1 ZINC000822665302 587673524 /nfs/dbraw/zinc/67/35/24/587673524.db2.gz NIROAOTXFXSGBA-UHFFFAOYSA-N -2 3 348.323 0.412 20 30 ECEDHL N#CCN1CCC(C[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)CC1 ZINC000833067070 588518239 /nfs/dbraw/zinc/51/82/39/588518239.db2.gz PKNMHLFGXMMCPB-UHFFFAOYSA-N -2 3 343.430 0.960 20 30 ECEDHL C[C@@]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)(C(=O)[O-])C1CC1 ZINC000833523331 588547540 /nfs/dbraw/zinc/54/75/40/588547540.db2.gz MJNJHCQPPMSGEX-ZDUSSCGKSA-N -2 3 339.329 0.998 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)c1nn(-c2cccc(F)c2)cc1[O-] ZINC000848131652 589279063 /nfs/dbraw/zinc/27/90/63/589279063.db2.gz BPDQNFUBVGSGCJ-LLVKDONJSA-N -2 3 334.307 0.827 20 30 ECEDHL C=CCNC(=O)C[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F ZINC000393830975 605210004 /nfs/dbraw/zinc/21/00/04/605210004.db2.gz BOOVZFNVMYGXOY-UHFFFAOYSA-N -2 3 334.300 0.244 20 30 ECEDHL N#Cc1nc(NC(=O)C[N-]S(=O)(=O)c2cccs2)[n-]c1C#N ZINC000352609864 268324020 /nfs/dbraw/zinc/32/40/20/268324020.db2.gz LNOWKWMHWZVCPP-UHFFFAOYSA-N -2 3 336.358 0.132 20 30 ECEDHL C=CCC[C@H](NC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000263014538 436949360 /nfs/dbraw/zinc/94/93/60/436949360.db2.gz XNYFVZFQAQSCCI-YVEFUNNKSA-N -2 3 345.355 0.890 20 30 ECEDHL Cc1nc(C[N-]S(=O)(=O)c2ccc(C#N)nc2)sc1C(=O)[O-] ZINC000319422481 437201963 /nfs/dbraw/zinc/20/19/63/437201963.db2.gz OUVPPKDIEYNGEU-UHFFFAOYSA-N -2 3 338.370 0.895 20 30 ECEDHL N#Cc1sccc1S(=O)(=O)[N-]CC1(C(=O)[O-])CCOCC1 ZINC000593264184 439359458 /nfs/dbraw/zinc/35/94/58/439359458.db2.gz XPAKNPMAMBHMIB-UHFFFAOYSA-N -2 3 330.387 0.779 20 30 ECEDHL N#CCn1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2F)cn1 ZINC000737706700 578518485 /nfs/dbraw/zinc/51/84/85/578518485.db2.gz YDXRWGZSPRZIAO-UHFFFAOYSA-N -2 3 348.323 0.527 20 30 ECEDHL N#CCn1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2F)cn1 ZINC000737706700 578518486 /nfs/dbraw/zinc/51/84/86/578518486.db2.gz YDXRWGZSPRZIAO-UHFFFAOYSA-N -2 3 348.323 0.527 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000787935698 578822628 /nfs/dbraw/zinc/82/26/28/578822628.db2.gz PDIKTMSYOSZCTP-VIFPVBQESA-N -2 3 341.301 0.177 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]1CCOC1 ZINC000776502890 579282499 /nfs/dbraw/zinc/28/24/99/579282499.db2.gz LAEMLWRFEZFKCW-QPUJVOFHSA-N -2 3 328.321 0.465 20 30 ECEDHL Cc1cc(F)ccc1-n1cc([O-])c(C(=O)N[C@@H]2CCN([O-])C2=O)n1 ZINC000816690855 587319586 /nfs/dbraw/zinc/31/95/86/587319586.db2.gz FDGSWPMMYIBTAB-SNVBAGLBSA-N -2 3 334.307 0.745 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816759888 587324460 /nfs/dbraw/zinc/32/44/60/587324460.db2.gz WZDRYBLCNLNVOV-CHWSQXEVSA-N -2 3 347.371 0.493 20 30 ECEDHL CS(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820482191 587536989 /nfs/dbraw/zinc/53/69/89/587536989.db2.gz FQMSSMJKPKOJMV-LLVKDONJSA-N -2 3 327.362 0.168 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2C)c1C#N ZINC000826255860 588016662 /nfs/dbraw/zinc/01/66/62/588016662.db2.gz MWCJCDLQFNKPFF-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2C)c1C#N ZINC000826255860 588016664 /nfs/dbraw/zinc/01/66/64/588016664.db2.gz MWCJCDLQFNKPFF-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL COC[C@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000831584488 588435551 /nfs/dbraw/zinc/43/55/51/588435551.db2.gz GIGZLBUKUUVXFJ-ZDUSSCGKSA-N -2 3 330.337 0.855 20 30 ECEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnc(NC(=O)[O-])cn1 ZINC000833962295 588582160 /nfs/dbraw/zinc/58/21/60/588582160.db2.gz YOMRVHFKSLKVRK-MRVPVSSYSA-N -2 3 326.272 0.923 20 30 ECEDHL C=C(Cl)C[C@@H]([N-]S(=O)(=O)c1cnn([C@@H]2CCOC2)c1)C(=O)[O-] ZINC000863421484 590013275 /nfs/dbraw/zinc/01/32/75/590013275.db2.gz YMPZGKPPSDGHQW-MWLCHTKSSA-N -2 3 349.796 0.719 20 30 ECEDHL CCC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000360572976 266080080 /nfs/dbraw/zinc/08/00/80/266080080.db2.gz YTKNKLUOIXSENH-VIFPVBQESA-N -2 3 327.318 0.998 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])C1CCC1 ZINC000547914175 302275780 /nfs/dbraw/zinc/27/57/80/302275780.db2.gz HSKIELHVHFYRMT-LBPRGKRZSA-N -2 3 339.329 0.998 20 30 ECEDHL C[N-]S(=O)(=O)c1ccc(C(=O)[N-]c2n[nH]c(C3CC3)c2C#N)o1 ZINC000290565348 437502578 /nfs/dbraw/zinc/50/25/78/437502578.db2.gz PMXVATCLWUASNA-UHFFFAOYSA-N -2 3 335.345 0.912 20 30 ECEDHL CC#CCC[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000356590272 437794058 /nfs/dbraw/zinc/79/40/58/437794058.db2.gz ICZNWGMGQUYSSF-UHFFFAOYSA-N -2 3 334.394 0.889 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cnccc1OCC)C(=O)[O-] ZINC000564797562 438876582 /nfs/dbraw/zinc/87/65/82/438876582.db2.gz SWQNAONLSNTHHH-SNVBAGLBSA-N -2 3 330.362 0.414 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cn(CC(C)C)cn1)C(=O)[O-] ZINC000583562986 439479354 /nfs/dbraw/zinc/47/93/54/439479354.db2.gz WIUYIFRPMOUWDQ-LLVKDONJSA-N -2 3 331.394 0.473 20 30 ECEDHL O=c1cn[n-]c(=S)n1N=Cc1cc(O)c([O-])c(Br)c1 ZINC000766482436 579088306 /nfs/dbraw/zinc/08/83/06/579088306.db2.gz LXCJABNIQZOGJC-UHFFFAOYSA-N -2 3 343.162 0.983 20 30 ECEDHL C=CCC[C@H]([N-]S(=O)(=O)c1csnc1C(=O)OC)C(=O)[O-] ZINC000776589625 579285082 /nfs/dbraw/zinc/28/50/82/579285082.db2.gz VUHAKEZSSHGURR-ZETCQYMHSA-N -2 3 334.375 0.627 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000776632118 579286739 /nfs/dbraw/zinc/28/67/39/579286739.db2.gz FJWLQMBGKAHTDF-SSDOTTSWSA-N -3 3 330.293 0.151 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000819842758 587493051 /nfs/dbraw/zinc/49/30/51/587493051.db2.gz SHWJDGOIISUOPK-GFCCVEGCSA-N -2 3 345.402 0.147 20 30 ECEDHL Cc1cc(=O)[n-]c(CSc2nc(N)c(C#N)cc2-c2nnn[n-]2)n1 ZINC000822210960 587648247 /nfs/dbraw/zinc/64/82/47/587648247.db2.gz YTLMYLPTGTZHMX-UHFFFAOYSA-N -2 3 341.360 0.812 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000822623070 587669879 /nfs/dbraw/zinc/66/98/79/587669879.db2.gz OGJBCJANBAXOCL-CYBMUJFWSA-N -2 3 349.354 0.844 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NCc1ccccc1 ZINC000822623070 587669881 /nfs/dbraw/zinc/66/98/81/587669881.db2.gz OGJBCJANBAXOCL-CYBMUJFWSA-N -2 3 349.354 0.844 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(-c2nnn[n-]2)s1 ZINC000823962375 587845841 /nfs/dbraw/zinc/84/58/41/587845841.db2.gz JNOGFQFNNYDHSO-UHFFFAOYSA-N -2 3 342.348 0.510 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(-c2nn[n-]n2)s1 ZINC000823962375 587845843 /nfs/dbraw/zinc/84/58/43/587845843.db2.gz JNOGFQFNNYDHSO-UHFFFAOYSA-N -2 3 342.348 0.510 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)c1sccc1-c1nnn[n-]1 ZINC000826381357 588036445 /nfs/dbraw/zinc/03/64/45/588036445.db2.gz ILYSXPVKXQUELL-UHFFFAOYSA-N -2 3 326.363 0.292 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)c1sccc1-c1nn[n-]n1 ZINC000826381357 588036447 /nfs/dbraw/zinc/03/64/47/588036447.db2.gz ILYSXPVKXQUELL-UHFFFAOYSA-N -2 3 326.363 0.292 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2n[nH]cc2-c2nnn[n-]2)c(F)c1 ZINC000826385934 588037941 /nfs/dbraw/zinc/03/79/41/588037941.db2.gz IBGHPOXHHRMEPT-UHFFFAOYSA-N -2 3 334.296 0.401 20 30 ECEDHL N#CCN(CC(=O)[O-])Cc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000833066482 588518249 /nfs/dbraw/zinc/51/82/49/588518249.db2.gz AJCDVCCANRIQKQ-UHFFFAOYSA-N -2 3 338.327 0.931 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCN(C(=O)[O-])C2)c(F)c1 ZINC000833977331 588583115 /nfs/dbraw/zinc/58/31/15/588583115.db2.gz MTBDMLCXSCFTIU-SNVBAGLBSA-N -2 3 327.337 0.976 20 30 ECEDHL Cn1cc([C@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cn1 ZINC000230326293 263171285 /nfs/dbraw/zinc/17/12/85/263171285.db2.gz BKEPEFHDFPAMIF-JTQLQIEISA-N -2 3 326.359 0.457 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]1CCOC1 ZINC000547875296 302274084 /nfs/dbraw/zinc/27/40/84/302274084.db2.gz BKIKYIGVFWQTHJ-UFBFGSQYSA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000547891705 302274915 /nfs/dbraw/zinc/27/49/15/302274915.db2.gz WJMVXJPDHLNIRJ-SSDOTTSWSA-N -3 3 346.748 0.665 20 30 ECEDHL COCC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000548537885 302307944 /nfs/dbraw/zinc/30/79/44/302307944.db2.gz NHFORGBQHMMDGE-SECBINFHSA-N -2 3 343.317 0.234 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(F)(F)F)cn1 ZINC000551997046 302379528 /nfs/dbraw/zinc/37/95/28/302379528.db2.gz IFONLRAXTBRQCO-SSDOTTSWSA-N -2 3 337.279 0.885 20 30 ECEDHL C=CC[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-] ZINC000274946936 436897816 /nfs/dbraw/zinc/89/78/16/436897816.db2.gz RYOQPJDKTIWIAG-SECBINFHSA-N -2 3 330.318 0.911 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000166508681 436938604 /nfs/dbraw/zinc/93/86/04/436938604.db2.gz LGSCJYGFCSOYBS-QMMMGPOBSA-N -3 3 332.721 0.418 20 30 ECEDHL C=CCC[C@H](NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000262909789 436944026 /nfs/dbraw/zinc/94/40/26/436944026.db2.gz NCWNOLAACRNFLK-SJCJKPOMSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NC(C)(C)C(=O)[O-])ccc1F ZINC000299372554 437074190 /nfs/dbraw/zinc/07/41/90/437074190.db2.gz RMGQAFYOZSVRMJ-UHFFFAOYSA-N -2 3 344.364 0.883 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C[C@@H](Oc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000548542485 438730114 /nfs/dbraw/zinc/73/01/14/438730114.db2.gz JKXIPGSHIGSMAQ-GFCCVEGCSA-N -2 3 342.348 0.881 20 30 ECEDHL C[C@]1(C[C@H]2CCCN2C(=O)c2cc([O-])cc(C#N)c2)NC(=O)[N-]C1=O ZINC000588001409 438813603 /nfs/dbraw/zinc/81/36/03/438813603.db2.gz HYKGZFSKKXDSSL-SJKOYZFVSA-N -2 3 342.355 0.857 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCc1cc(=O)[nH][n-]1 ZINC000588875627 438845680 /nfs/dbraw/zinc/84/56/80/438845680.db2.gz AKGPWTCAJSRSQH-UHFFFAOYSA-N -2 3 343.387 0.981 20 30 ECEDHL COC(=O)CC[C@H]([N-]S(=O)(=O)c1ccsc1C#N)C(=O)[O-] ZINC000593255683 439358093 /nfs/dbraw/zinc/35/80/93/439358093.db2.gz WEVRIAFMQGUGLD-ZETCQYMHSA-N -2 3 332.359 0.304 20 30 ECEDHL CCC[C@@H](O)[C@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)C(=O)[O-] ZINC000614361281 439774669 /nfs/dbraw/zinc/77/46/69/439774669.db2.gz XCPWCIVMAHJREV-OLZOCXBDSA-N -2 3 344.364 0.731 20 30 ECEDHL C=C(C)C[C@H](NC(=O)C[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630325760 440879436 /nfs/dbraw/zinc/87/94/36/440879436.db2.gz LEKQIHIEQNQFJX-VIFPVBQESA-N -2 3 332.403 0.562 20 30 ECEDHL O=C(CCN=C1[N-]S(=O)(=O)c2ccccc21)Nc1ccncc1[O-] ZINC000731857420 578315991 /nfs/dbraw/zinc/31/59/91/578315991.db2.gz ARABYXVMTRCNNI-UHFFFAOYSA-N -2 3 346.368 0.276 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)n1 ZINC000737695048 578517596 /nfs/dbraw/zinc/51/75/96/578517596.db2.gz SRNWFJSRHKUGRH-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)n1 ZINC000737695048 578517597 /nfs/dbraw/zinc/51/75/97/578517597.db2.gz SRNWFJSRHKUGRH-UHFFFAOYSA-N -2 3 344.360 0.778 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cn2)cc1 ZINC000737723082 578519836 /nfs/dbraw/zinc/51/98/36/578519836.db2.gz OTITVLUJTILDAQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cn2)cc1 ZINC000737723082 578519837 /nfs/dbraw/zinc/51/98/37/578519837.db2.gz OTITVLUJTILDAQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL C=CCn1c(=O)[n-]nc1S(=O)(=O)CCC[N-]C(=O)C(F)(F)F ZINC000790613592 578876509 /nfs/dbraw/zinc/87/65/09/578876509.db2.gz LYESDBJRNPCWFR-UHFFFAOYSA-N -2 3 342.299 0.012 20 30 ECEDHL COC(=O)c1cc(S(=O)(=O)[N-]c2cnn(CC#N)c2)ccc1[O-] ZINC000747406740 579851869 /nfs/dbraw/zinc/85/18/69/579851869.db2.gz JUAQFAGGZHSQOM-UHFFFAOYSA-N -2 3 336.329 0.700 20 30 ECEDHL C#CCCC[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000819692295 587485852 /nfs/dbraw/zinc/48/58/52/587485852.db2.gz AOWBVZJKSKVFGX-UHFFFAOYSA-N -2 3 327.316 0.837 20 30 ECEDHL C#CCCC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000819692295 587485853 /nfs/dbraw/zinc/48/58/53/587485853.db2.gz AOWBVZJKSKVFGX-UHFFFAOYSA-N -2 3 327.316 0.837 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000819848984 587493581 /nfs/dbraw/zinc/49/35/81/587493581.db2.gz WIDRXTWYKRBCLJ-BZNIZROVSA-N -2 3 344.327 0.380 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nn[n-]n2)cn1 ZINC000826386097 588037509 /nfs/dbraw/zinc/03/75/09/588037509.db2.gz OTAUFPVKJOVVCD-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nnn[n-]2)cn1 ZINC000826386097 588037511 /nfs/dbraw/zinc/03/75/11/588037511.db2.gz OTAUFPVKJOVVCD-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000832842533 588507709 /nfs/dbraw/zinc/50/77/09/588507709.db2.gz DDPJCAZRYYRIAU-LBPRGKRZSA-N -2 3 347.371 0.910 20 30 ECEDHL C#CCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC000833362180 588536257 /nfs/dbraw/zinc/53/62/57/588536257.db2.gz DFOXCBLRKHMIRD-UHFFFAOYSA-N -2 3 331.371 0.925 20 30 ECEDHL C#CCO[N-]C(=O)C1([N-]S(=O)(=O)c2c(C)noc2C)CCCC1 ZINC000855606599 589638957 /nfs/dbraw/zinc/63/89/57/589638957.db2.gz LAAHATWFMOFHRL-UHFFFAOYSA-N -2 3 341.389 0.564 20 30 ECEDHL CC(C)OC[C@H]([N-]S(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-] ZINC000863416412 590012365 /nfs/dbraw/zinc/01/23/65/590012365.db2.gz FLVQADBINJRJEG-NSHDSACASA-N -2 3 330.337 0.854 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)CC[N-]C(=O)C(F)(F)F ZINC000865359386 590141405 /nfs/dbraw/zinc/14/14/05/590141405.db2.gz JENQWUZOOXBUEU-UHFFFAOYSA-N -2 3 338.311 0.900 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)C(C)C ZINC000194608167 610854393 /nfs/dbraw/zinc/85/43/93/610854393.db2.gz QPWSIZUYODHARN-UHFFFAOYSA-N -2 3 325.390 0.650 20 30 ECEDHL COCC[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000126052766 436781570 /nfs/dbraw/zinc/78/15/70/436781570.db2.gz KHFIEZHDFJVPPE-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C1(C(=O)[O-])CCOCC1 ZINC000374414084 438205449 /nfs/dbraw/zinc/20/54/49/438205449.db2.gz GEMRVCUFTKTILK-UHFFFAOYSA-N -2 3 328.321 0.609 20 30 ECEDHL C[C@]1(C[C@@H]2CCCN2C(=O)c2cc([O-])cc(C#N)c2)NC(=O)[N-]C1=O ZINC000588001410 438813970 /nfs/dbraw/zinc/81/39/70/438813970.db2.gz HYKGZFSKKXDSSL-YVEFUNNKSA-N -2 3 342.355 0.857 20 30 ECEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cnc(NC(C)=O)s1 ZINC000577615668 438856850 /nfs/dbraw/zinc/85/68/50/438856850.db2.gz VWKAGPWKICPLQH-QMMMGPOBSA-N -2 3 333.391 0.799 20 30 ECEDHL Cc1c([C@H]([N-]S(=O)(=O)c2cncc(C#N)c2)C(=O)[O-])cnn1C ZINC000570327630 322683874 /nfs/dbraw/zinc/68/38/74/322683874.db2.gz MPFKSYFSJRQJKF-LBPRGKRZSA-N -2 3 335.345 0.099 20 30 ECEDHL C=CC[C@@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000681558301 549272633 /nfs/dbraw/zinc/27/26/33/549272633.db2.gz PGJRDTCYRSUBEI-SECBINFHSA-N -2 3 333.387 0.398 20 30 ECEDHL COc1cc(C(=O)/C=C\c2cn(CC(=O)[O-])nn2)c(OC)cc1[O-] ZINC000759084246 579486087 /nfs/dbraw/zinc/48/60/87/579486087.db2.gz UNJJGMNANMGNBT-ARJAWSKDSA-N -2 3 333.300 0.982 20 30 ECEDHL CC(C)(CC(=O)[O-])NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000736307725 578422661 /nfs/dbraw/zinc/42/26/61/578422661.db2.gz KZGDBZSMIIEGLX-UHFFFAOYSA-N -2 3 339.373 0.095 20 30 ECEDHL N#CC(C(=O)NCc1ccccc1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000737672777 578515212 /nfs/dbraw/zinc/51/52/12/578515212.db2.gz KQLATKJSNIIYRF-ZDUSSCGKSA-N -2 3 347.338 0.901 20 30 ECEDHL C#CCCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000791111607 578886673 /nfs/dbraw/zinc/88/66/73/578886673.db2.gz UTFOVYRBNPJDHE-UHFFFAOYSA-N -2 3 335.385 0.678 20 30 ECEDHL CN(CCCC(=O)[O-])C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000766836485 579094606 /nfs/dbraw/zinc/09/46/06/579094606.db2.gz QYWFXLZHDJAEHU-UHFFFAOYSA-N -2 3 339.373 0.048 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000776502888 579282503 /nfs/dbraw/zinc/28/25/03/579282503.db2.gz LAEMLWRFEZFKCW-PELKAZGASA-N -2 3 328.321 0.465 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)NCCCNC(=O)c1cccc([O-])c1 ZINC000819832603 587492661 /nfs/dbraw/zinc/49/26/61/587492661.db2.gz CATQEOKWGFPFQI-INIZCTEOSA-N -2 3 333.344 0.633 20 30 ECEDHL C=CCNC(=O)NC(=O)COC(=O)c1ccc(NC(=O)[O-])c([O-])c1 ZINC000825687505 587956460 /nfs/dbraw/zinc/95/64/60/587956460.db2.gz NCWMXRVSYRJAOQ-UHFFFAOYSA-N -2 3 337.288 0.651 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000825711255 587957036 /nfs/dbraw/zinc/95/70/36/587957036.db2.gz WFSCPZMVAHKSRG-WPRPVWTQSA-N -2 3 328.394 0.877 20 30 ECEDHL N#Cc1c[nH]nc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1F ZINC000826387822 588037617 /nfs/dbraw/zinc/03/76/17/588037617.db2.gz STWQXQSRAFGCPI-UHFFFAOYSA-N -2 3 334.296 0.401 20 30 ECEDHL N#Cc1c[nH]nc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1F ZINC000826387822 588037619 /nfs/dbraw/zinc/03/76/19/588037619.db2.gz STWQXQSRAFGCPI-UHFFFAOYSA-N -2 3 334.296 0.401 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cn2c(n1)CCCC2)C(=O)[O-] ZINC000830141976 588362348 /nfs/dbraw/zinc/36/23/48/588362348.db2.gz GUTQBSGKFYWKRT-JTQLQIEISA-N -2 3 329.378 0.154 20 30 ECEDHL N#Cc1c(F)cccc1S(=O)(=O)[N-]C[C@@H]1CCN(C(=O)[O-])C1 ZINC000833970004 588582773 /nfs/dbraw/zinc/58/27/73/588582773.db2.gz LRAHYQJHAPQFPO-VIFPVBQESA-N -2 3 327.337 0.976 20 30 ECEDHL C#CCO[N-]C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000855602917 589638580 /nfs/dbraw/zinc/63/85/80/589638580.db2.gz FYCZYKYOZGETTI-CYBMUJFWSA-N -2 3 349.412 0.821 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cc2)c1 ZINC000357136892 268314953 /nfs/dbraw/zinc/31/49/53/268314953.db2.gz VBWQUTKKQCSAOB-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cc2)c1 ZINC000357136892 268314954 /nfs/dbraw/zinc/31/49/54/268314954.db2.gz VBWQUTKKQCSAOB-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL COC(=O)Cc1n[n-]c([N-]S(=O)(=O)c2ccc(C#N)cc2C)n1 ZINC000358942569 438332253 /nfs/dbraw/zinc/33/22/53/438332253.db2.gz LSNDOOPJMSCHGX-UHFFFAOYSA-N -2 3 335.345 0.501 20 30 ECEDHL CCC[C@H](O)[C@@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-] ZINC000547912056 438720512 /nfs/dbraw/zinc/72/05/12/438720512.db2.gz FLBNJVCVAFYSKT-NWDGAFQWSA-N -2 3 332.422 0.994 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@H]2C)C(=O)[O-] ZINC000561094282 438842096 /nfs/dbraw/zinc/84/20/96/438842096.db2.gz DUUULSKHGUYCJA-GHMZBOCLSA-N -2 3 325.390 0.925 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1csnc1C(=O)OC)C(=O)[O-] ZINC000541001292 439550177 /nfs/dbraw/zinc/55/01/77/439550177.db2.gz VEWDCIIFWKYOFR-SSDOTTSWSA-N -2 3 332.359 0.075 20 30 ECEDHL C[C@H](OC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000737707782 578518628 /nfs/dbraw/zinc/51/86/28/578518628.db2.gz XEZVXPDSXBGOCR-QMMMGPOBSA-N -2 3 326.330 0.132 20 30 ECEDHL O=C([O-])CCCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000767129858 579101797 /nfs/dbraw/zinc/10/17/97/579101797.db2.gz FWKYEIITXMWXCA-UHFFFAOYSA-N -2 3 339.373 0.096 20 30 ECEDHL Cn1ncc2c1nc(N=NCc1ccccc1OCC(=O)[O-])[n-]c2=O ZINC000769819395 579152881 /nfs/dbraw/zinc/15/28/81/579152881.db2.gz QCWVEGOPOUFFFK-UHFFFAOYSA-N -2 3 342.315 0.978 20 30 ECEDHL Cc1cc(C(=O)[O-])c2c(n1)nc(SCC(=O)NCC#N)[n-]c2=O ZINC000738342581 579622357 /nfs/dbraw/zinc/62/23/57/579622357.db2.gz LHKOIVYXSIXYLX-UHFFFAOYSA-N -2 3 333.329 0.469 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000819821235 587492294 /nfs/dbraw/zinc/49/22/94/587492294.db2.gz DUQMYWKCLQCTHP-QGZVFWFLSA-N -2 3 345.355 0.681 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824058810 587851925 /nfs/dbraw/zinc/85/19/25/587851925.db2.gz COUUWXZPBCMJAW-UHFFFAOYSA-N -2 3 334.361 0.476 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824058810 587851927 /nfs/dbraw/zinc/85/19/27/587851927.db2.gz COUUWXZPBCMJAW-UHFFFAOYSA-N -2 3 334.361 0.476 20 30 ECEDHL Cc1cccc(S(=O)(=O)[N-]c2nn(C)cc2-c2nnn[n-]2)c1C#N ZINC000826304034 588022157 /nfs/dbraw/zinc/02/21/57/588022157.db2.gz SLDPYIJFLGCTEQ-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL O=c1nc(C=N[O-])ccn1CCOc1ccccc1-c1nnn[n-]1 ZINC000826501821 588065018 /nfs/dbraw/zinc/06/50/18/588065018.db2.gz IPQSUCVBMGYANF-UHFFFAOYSA-N -2 3 327.304 0.311 20 30 ECEDHL O=c1nc(C=N[O-])ccn1CCOc1ccccc1-c1nn[n-]n1 ZINC000826501821 588065020 /nfs/dbraw/zinc/06/50/20/588065020.db2.gz IPQSUCVBMGYANF-UHFFFAOYSA-N -2 3 327.304 0.311 20 30 ECEDHL N#Cc1ccsc1C(=O)[N-]c1nc(N2CCN(C(=O)[O-])CC2)n[nH]1 ZINC000831156674 588409304 /nfs/dbraw/zinc/40/93/04/588409304.db2.gz GTBPNSYPNOYFKD-UHFFFAOYSA-N -2 3 347.360 0.790 20 30 ECEDHL CCCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000122823647 589983469 /nfs/dbraw/zinc/98/34/69/589983469.db2.gz DVPLVDYFSZIUDN-UHFFFAOYSA-N -2 3 325.390 0.652 20 30 ECEDHL O=C([O-])C1=CC[C@@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000864163621 590058053 /nfs/dbraw/zinc/05/80/53/590058053.db2.gz VIXRAAIIKHELFG-SNVBAGLBSA-N -2 3 349.368 0.015 20 30 ECEDHL O=C1[N-]C(=O)C(=N[N-]c2c(F)cc(F)cc2Br)C(=O)N1 ZINC000921205287 609700223 /nfs/dbraw/zinc/70/02/23/609700223.db2.gz HEFXTAIREKZJEE-UHFFFAOYSA-N -2 3 347.075 0.861 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CN2CCCCC2)C(=O)[O-])o1 ZINC000287654952 268205761 /nfs/dbraw/zinc/20/57/61/268205761.db2.gz VCTQNNNUZQWHLK-LLVKDONJSA-N -2 3 327.362 0.369 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](CC(F)F)C(=O)[O-] ZINC000547878056 302274340 /nfs/dbraw/zinc/27/43/40/302274340.db2.gz XXSHXLDLCMGLNN-SSDOTTSWSA-N -2 3 349.271 0.853 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-])c(Cl)c1 ZINC000126095866 436781886 /nfs/dbraw/zinc/78/18/86/436781886.db2.gz BRIMWFDTRLHREV-MRVPVSSYSA-N -3 3 332.721 0.418 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(CNC(C)=O)s1)C(=O)[O-] ZINC000275020157 436911568 /nfs/dbraw/zinc/91/15/68/436911568.db2.gz OOCCIAHRVRYQGX-NSHDSACASA-N -2 3 344.414 0.529 20 30 ECEDHL C=CCn1cc(C[N-]S(=O)(=O)c2c(C)oc(C)c2C(=O)[O-])nn1 ZINC000424604599 437979665 /nfs/dbraw/zinc/97/96/65/437979665.db2.gz UWXZXHJOEMZQKM-UHFFFAOYSA-N -2 3 340.361 0.851 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-] ZINC000569295633 439320065 /nfs/dbraw/zinc/32/00/65/439320065.db2.gz HLWXWUWOLMTWRA-MRVPVSSYSA-N -3 3 332.721 0.418 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1csnc1C(=O)OC)C(=O)[O-] ZINC000541001293 439551121 /nfs/dbraw/zinc/55/11/21/439551121.db2.gz VEWDCIIFWKYOFR-ZETCQYMHSA-N -2 3 332.359 0.075 20 30 ECEDHL COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000317391038 320709539 /nfs/dbraw/zinc/70/95/39/320709539.db2.gz KSXBBLRIJRKDGY-VIFPVBQESA-N -2 3 346.748 0.506 20 30 ECEDHL Cn1cc(C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cn1 ZINC000562436472 322274171 /nfs/dbraw/zinc/27/41/71/322274171.db2.gz XUUWJOUOAPOCBF-SNVBAGLBSA-N -2 3 340.386 0.327 20 30 ECEDHL O=C1[N-]c2c(c(Cl)ccc2F)C1=NNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000731157811 578310965 /nfs/dbraw/zinc/31/09/65/578310965.db2.gz RLOMOVDWGPSUOA-UHFFFAOYSA-N -2 3 347.697 0.993 20 30 ECEDHL CN(C)Cc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000736771498 578450819 /nfs/dbraw/zinc/45/08/19/578450819.db2.gz NWSAEKXHWWACBN-UHFFFAOYSA-N -2 3 337.347 0.775 20 30 ECEDHL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-] ZINC000781872909 578716167 /nfs/dbraw/zinc/71/61/67/578716167.db2.gz LMIPCCQALINBJJ-UHFFFAOYSA-N -2 3 345.764 0.081 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000787936041 578822772 /nfs/dbraw/zinc/82/27/72/578822772.db2.gz ZKXWZKBKYKTJHT-SNVBAGLBSA-N -2 3 330.749 0.922 20 30 ECEDHL CCC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-] ZINC000776589667 579285041 /nfs/dbraw/zinc/28/50/41/579285041.db2.gz OOPVDWBXKVEZCZ-LLVKDONJSA-N -2 3 328.321 0.798 20 30 ECEDHL CC[C@@H](NC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000818282727 587420605 /nfs/dbraw/zinc/42/06/05/587420605.db2.gz GZNDIGXGFQEGTC-SNVBAGLBSA-N -2 3 339.373 0.095 20 30 ECEDHL C[C@H](CC(=O)O[C@H](C)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000820088695 587508213 /nfs/dbraw/zinc/50/82/13/587508213.db2.gz CQHHTTCKHHMGAZ-RKDXNWHRSA-N -2 3 340.357 0.520 20 30 ECEDHL Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCN([O-])C2=O)c([O-])c1 ZINC000820481980 587536658 /nfs/dbraw/zinc/53/66/58/587536658.db2.gz BTIRLEZEJSVJNR-GFCCVEGCSA-N -2 3 335.360 0.317 20 30 ECEDHL Cc1ccc(C(=O)NCCC(=O)N[C@H]2CCCN([O-])C2=O)c([O-])c1 ZINC000820481983 587537140 /nfs/dbraw/zinc/53/71/40/587537140.db2.gz BTIRLEZEJSVJNR-LBPRGKRZSA-N -2 3 335.360 0.317 20 30 ECEDHL O=C(Cn1c(=O)c2ccccc2[n-]c1=S)N[C@@H]1CCCN([O-])C1=O ZINC000820482872 587537438 /nfs/dbraw/zinc/53/74/38/587537438.db2.gz STTMCEHDYMDLEH-LLVKDONJSA-N -2 3 348.384 0.182 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2ccc(C#N)cc2)n1 ZINC000822623513 587670089 /nfs/dbraw/zinc/67/00/89/587670089.db2.gz YJALQMOXVZRWBK-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ncc(-c3nnn[n-]3)s2)cc1 ZINC000822833862 587682776 /nfs/dbraw/zinc/68/27/76/587682776.db2.gz YBCDEBJJYHIFQR-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@H](C)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000823931843 587844887 /nfs/dbraw/zinc/84/48/87/587844887.db2.gz HKVOUCQDHCVCKR-VIFPVBQESA-N -2 3 337.361 0.266 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000823931843 587844889 /nfs/dbraw/zinc/84/48/89/587844889.db2.gz HKVOUCQDHCVCKR-VIFPVBQESA-N -2 3 337.361 0.266 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]OCCN1CCCC1=O ZINC000856036696 589651951 /nfs/dbraw/zinc/65/19/51/589651951.db2.gz IHQRWNSQWFIOCF-UHFFFAOYSA-N -2 3 346.387 0.879 20 30 ECEDHL C=CCC[C@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)C(=O)[O-] ZINC000262898766 436943980 /nfs/dbraw/zinc/94/39/80/436943980.db2.gz MCZDYMQZWIUOSO-ZDUSSCGKSA-N -2 3 345.355 0.616 20 30 ECEDHL C[C@@H](CC#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000342980543 438096448 /nfs/dbraw/zinc/09/64/48/438096448.db2.gz UPHUBFORIQIGGQ-QMMMGPOBSA-N -2 3 335.382 0.778 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)cc1F)C(=O)[O-] ZINC000575159572 438739627 /nfs/dbraw/zinc/73/96/27/438739627.db2.gz BAXJTDTVZPWGDI-LLVKDONJSA-N -2 3 343.332 0.757 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000543787867 439564682 /nfs/dbraw/zinc/56/46/82/439564682.db2.gz YXYAHZLAKJQWGY-JTQLQIEISA-N -2 3 345.398 0.235 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-] ZINC000542860434 439560547 /nfs/dbraw/zinc/56/05/47/439560547.db2.gz YEIGCIFDEZBDKG-MRVPVSSYSA-N -2 3 331.371 0.680 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cccc(OC)c1F)C(=O)[O-] ZINC000656179646 440741395 /nfs/dbraw/zinc/74/13/95/440741395.db2.gz WUOFMCZSZVYCJT-SECBINFHSA-N -2 3 333.337 0.768 20 30 ECEDHL N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(-c2nn[n-]n2)nc1 ZINC000737673774 578515336 /nfs/dbraw/zinc/51/53/36/578515336.db2.gz RDIKBYDDAGDLEE-SNVBAGLBSA-N -2 3 334.299 0.618 20 30 ECEDHL C[C@@](C[N-]S(=O)(=O)c1cccc(F)c1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000776585237 579284966 /nfs/dbraw/zinc/28/49/66/579284966.db2.gz VCIBGHRJELMOMW-ZDUSSCGKSA-N -3 3 344.320 0.541 20 30 ECEDHL COCCCNC(=S)NN=C1C(=O)[N-]c2c1ccc([O-])c2F ZINC000841609611 588996775 /nfs/dbraw/zinc/99/67/75/588996775.db2.gz CPDSFWHCCNKTCD-UHFFFAOYSA-N -2 3 326.353 0.688 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000819857281 587493279 /nfs/dbraw/zinc/49/32/79/587493279.db2.gz VDKBMXWYEFGEIV-HOTGVXAUSA-N -2 3 344.327 0.684 20 30 ECEDHL C[C@@H](C1CC1)n1[n-]ccc1=NC(=O)COC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC000820072834 587507015 /nfs/dbraw/zinc/50/70/15/587507015.db2.gz ZDKJOKWATSQLBF-MGPLVRAMSA-N -2 3 348.359 0.762 20 30 ECEDHL Cc1cc(-c2nnn[n-]2)ccc1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N ZINC000826249842 588015992 /nfs/dbraw/zinc/01/59/92/588015992.db2.gz XTRBFFSVJLDIPU-UHFFFAOYSA-N -2 3 348.388 0.785 20 30 ECEDHL Cc1cc(-c2nn[n-]n2)ccc1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N ZINC000826249842 588015994 /nfs/dbraw/zinc/01/59/94/588015994.db2.gz XTRBFFSVJLDIPU-UHFFFAOYSA-N -2 3 348.388 0.785 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2cc(C#N)ccc2C)c1-c1nnn[n-]1 ZINC000826281066 588020348 /nfs/dbraw/zinc/02/03/48/588020348.db2.gz BWDZWEPNBMKNBT-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000826381182 588036296 /nfs/dbraw/zinc/03/62/96/588036296.db2.gz ANJVDFNGDMEDHK-UHFFFAOYSA-N -2 3 334.361 0.159 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000826381182 588036298 /nfs/dbraw/zinc/03/62/98/588036298.db2.gz ANJVDFNGDMEDHK-UHFFFAOYSA-N -2 3 334.361 0.159 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000848135638 589279570 /nfs/dbraw/zinc/27/95/70/589279570.db2.gz GSULGGZKQHMFGD-NSHDSACASA-N -2 3 334.307 0.827 20 30 ECEDHL C=C(Cl)C[C@H]([N-]S(=O)(=O)c1cnn(CCOC)c1)C(=O)[O-] ZINC000863420402 590012894 /nfs/dbraw/zinc/01/28/94/590012894.db2.gz NHQZRAHGVMHMDJ-JTQLQIEISA-N -2 3 337.785 0.404 20 30 ECEDHL CO[C@@H](C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC(=O)[O-] ZINC000232107588 436717949 /nfs/dbraw/zinc/71/79/49/436717949.db2.gz BIMMYQXMVOZPPI-SECBINFHSA-N -2 3 332.765 0.980 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cn1)C(=O)[O-] ZINC000274976815 436902586 /nfs/dbraw/zinc/90/25/86/436902586.db2.gz JFCVLGREIDGCQL-SECBINFHSA-N -2 3 347.190 0.989 20 30 ECEDHL CCC[C@@H](O)[C@@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-] ZINC000547912058 438720473 /nfs/dbraw/zinc/72/04/73/438720473.db2.gz FLBNJVCVAFYSKT-VXGBXAGGSA-N -2 3 332.422 0.994 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CN2CCCCC2)C(=O)[O-])s1 ZINC000567211607 439123398 /nfs/dbraw/zinc/12/33/98/439123398.db2.gz QBNWKACOTRKWHZ-NSHDSACASA-N -2 3 343.430 0.837 20 30 ECEDHL Cc1c([C@@H]([N-]S(=O)(=O)c2cncc(C#N)c2)C(=O)[O-])cnn1C ZINC000570327625 439410632 /nfs/dbraw/zinc/41/06/32/439410632.db2.gz MPFKSYFSJRQJKF-GFCCVEGCSA-N -2 3 335.345 0.099 20 30 ECEDHL Cc1cc(C(=O)NC2(C#N)CCN(C)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000531292946 439508364 /nfs/dbraw/zinc/50/83/64/439508364.db2.gz BIFKULUSXYHQCL-UHFFFAOYSA-N -2 3 342.359 0.462 20 30 ECEDHL C=C(C)C[C@H](NC(=O)c1cc(S(=O)(=O)[N-]C)oc1C)C(=O)[O-] ZINC000630319882 440880442 /nfs/dbraw/zinc/88/04/42/440880442.db2.gz JVVAXIMCHKFGPP-JTQLQIEISA-N -2 3 330.362 0.645 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]2CCOC2)c(Cl)c1 ZINC000547879964 322141891 /nfs/dbraw/zinc/14/18/91/322141891.db2.gz MWJPUVSHZIGISB-SKDRFNHKSA-N -2 3 344.776 0.980 20 30 ECEDHL Cn1cc(C[C@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cn1 ZINC000562436471 322274303 /nfs/dbraw/zinc/27/43/03/322274303.db2.gz XUUWJOUOAPOCBF-JTQLQIEISA-N -2 3 340.386 0.327 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(NC(C)=O)cc1F)C(=O)[O-] ZINC000681579476 549275384 /nfs/dbraw/zinc/27/53/84/549275384.db2.gz PZSOQKKZTLZALW-LBPRGKRZSA-N -2 3 342.348 0.929 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000787936344 578822725 /nfs/dbraw/zinc/82/27/25/578822725.db2.gz SLZABVXCDQUJHJ-JTQLQIEISA-N -2 3 330.749 0.922 20 30 ECEDHL N#Cc1ccc([C@@H](OC(=O)CC[C@@H]2NC(=O)[N-]C2=O)C(=O)[O-])cc1 ZINC000739111967 579666786 /nfs/dbraw/zinc/66/67/86/579666786.db2.gz WUZOBWRMSARXOL-CMPLNLGQSA-N -2 3 331.284 0.215 20 30 ECEDHL O=C1[N-]c2c(ccc([O-])c2F)C1=NNC(=S)NC[C@H]1CCCO1 ZINC000841608053 588996246 /nfs/dbraw/zinc/99/62/46/588996246.db2.gz RROMFVUYWCZDID-SSDOTTSWSA-N -2 3 338.364 0.831 20 30 ECEDHL CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)N[C@H]2CCN([O-])C2=O)o1 ZINC000816695305 587319918 /nfs/dbraw/zinc/31/99/18/587319918.db2.gz ZIFLIHPIAHISCM-QMMMGPOBSA-N -2 3 345.377 0.076 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)cc1C([O-])=C(C#N)C(=O)NC1CCCCC1 ZINC000822622935 587669918 /nfs/dbraw/zinc/66/99/18/587669918.db2.gz KVMTVASDFOINMG-GFCCVEGCSA-N -2 3 341.375 0.977 20 30 ECEDHL Cn1cc(-c2nn[n-]n2)cc1C([O-])=C(C#N)C(=O)NC1CCCCC1 ZINC000822622935 587669919 /nfs/dbraw/zinc/66/99/19/587669919.db2.gz KVMTVASDFOINMG-GFCCVEGCSA-N -2 3 341.375 0.977 20 30 ECEDHL COc1cccc(S([O-])=CC(=O)N[C@H]2CCCN([O-])C2=O)c1 ZINC000848130682 589279031 /nfs/dbraw/zinc/27/90/31/589279031.db2.gz OUGGJYNNFJUWCN-YTEVENLXSA-N -2 3 326.374 0.299 20 30 ECEDHL CCc1ccccc1-n1cc([O-])c(C(=O)N[C@H]2CCN([O-])C2=O)n1 ZINC000816693093 611283310 /nfs/dbraw/zinc/28/33/10/611283310.db2.gz BTOWTLGPDYTZRE-NSHDSACASA-N -2 3 330.344 0.860 20 30 ECEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000547891706 302274938 /nfs/dbraw/zinc/27/49/38/302274938.db2.gz WJMVXJPDHLNIRJ-ZETCQYMHSA-N -3 3 346.748 0.665 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-] ZINC000275074513 436918310 /nfs/dbraw/zinc/91/83/10/436918310.db2.gz XHMOYCPEMWUFNT-SNVBAGLBSA-N -2 3 342.329 0.748 20 30 ECEDHL COC(=O)Cc1nnc([N-]S(=O)(=O)c2cc(C#N)ccc2C)[n-]1 ZINC000358949757 438334630 /nfs/dbraw/zinc/33/46/30/438334630.db2.gz UELWDHBYWHUVCJ-UHFFFAOYSA-N -2 3 335.345 0.501 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000568925240 439291201 /nfs/dbraw/zinc/29/12/01/439291201.db2.gz DVOGGSCEQAUQFF-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](CCC(=O)[O-])C(=O)[O-] ZINC000614327522 439774020 /nfs/dbraw/zinc/77/40/20/439774020.db2.gz ARLSQPODPQZHPF-SECBINFHSA-N -3 3 330.293 0.294 20 30 ECEDHL C=C(C)C[C@@H](NC(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000630326198 440880860 /nfs/dbraw/zinc/88/08/60/440880860.db2.gz OCAUBAPADAPIOT-PXAZEXFGSA-N -2 3 345.355 0.890 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H]2CCOC2)c(F)c1 ZINC000548204864 322150855 /nfs/dbraw/zinc/15/08/55/322150855.db2.gz SPLUJPLPFRHDGC-CABZTGNLSA-N -2 3 328.321 0.465 20 30 ECEDHL COCCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000732522888 578326801 /nfs/dbraw/zinc/32/68/01/578326801.db2.gz HHHLTESXRYJGIE-UHFFFAOYSA-N -2 3 341.389 0.301 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000787934702 578822450 /nfs/dbraw/zinc/82/24/50/578822450.db2.gz PHROBOOYVHWOCZ-JTQLQIEISA-N -2 3 330.749 0.922 20 30 ECEDHL C=C[C@@H](C)O[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000846552473 589211614 /nfs/dbraw/zinc/21/16/14/589211614.db2.gz IKYHMMZFZBAOLF-SECBINFHSA-N -2 3 329.334 0.495 20 30 ECEDHL COc1cc(C(C)=NNC2=NCC(=O)[N-]2)ccc1OCCCC(=O)[O-] ZINC000863177509 589991508 /nfs/dbraw/zinc/99/15/08/589991508.db2.gz PKOYVKCPULQQKP-UHFFFAOYSA-N -2 3 348.359 0.738 20 30 ECEDHL CCc1cccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1[O-] ZINC000530270802 270008058 /nfs/dbraw/zinc/00/80/58/270008058.db2.gz VTZSRQQFQLCIIP-UHFFFAOYSA-N -2 3 340.339 0.786 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](CC(F)F)C(=O)[O-] ZINC000547878058 302274017 /nfs/dbraw/zinc/27/40/17/302274017.db2.gz XXSHXLDLCMGLNN-ZETCQYMHSA-N -2 3 349.271 0.853 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C2(C(=O)[O-])CCOCC2)c(F)c1 ZINC000548770848 302325626 /nfs/dbraw/zinc/32/56/26/302325626.db2.gz HUGGLRLUQPWZGS-UHFFFAOYSA-N -2 3 328.321 0.609 20 30 ECEDHL CCC[C@@H](O)[C@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-] ZINC000547912055 438720986 /nfs/dbraw/zinc/72/09/86/438720986.db2.gz FLBNJVCVAFYSKT-NEPJUHHUSA-N -2 3 332.422 0.994 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)CCCCC1 ZINC000548589852 438730306 /nfs/dbraw/zinc/73/03/06/438730306.db2.gz KFFANVQSWJXEFN-UHFFFAOYSA-N -2 3 341.393 0.256 20 30 ECEDHL Cc1cc(C#N)cnc1C(=O)[N-]c1nnc([N-]S(C)(=O)=O)s1 ZINC000559150217 438832640 /nfs/dbraw/zinc/83/26/40/438832640.db2.gz UGIHTSATIGANOX-UHFFFAOYSA-N -2 3 338.374 0.737 20 30 ECEDHL COCC[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000547880506 322141585 /nfs/dbraw/zinc/14/15/85/322141585.db2.gz NPHTUVYFNHLTLY-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)(C)C(=O)[O-] ZINC000737322107 578490843 /nfs/dbraw/zinc/49/08/43/578490843.db2.gz LDRKHQUMKDQPPC-UHFFFAOYSA-N -2 3 339.373 0.047 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000819847396 587493536 /nfs/dbraw/zinc/49/35/36/587493536.db2.gz LXVODGLAGSHUJY-HOTGVXAUSA-N -2 3 344.327 0.684 20 30 ECEDHL C[C@H](C1CC1)n1[n-]ccc1=NC(=O)COC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000820072833 587507051 /nfs/dbraw/zinc/50/70/51/587507051.db2.gz ZDKJOKWATSQLBF-HWPZZCPQSA-N -2 3 348.359 0.762 20 30 ECEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000824315691 587867358 /nfs/dbraw/zinc/86/73/58/587867358.db2.gz ULYOYSRWWBLWMI-NSHDSACASA-N -2 3 345.363 0.449 20 30 ECEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000824315691 587867360 /nfs/dbraw/zinc/86/73/60/587867360.db2.gz ULYOYSRWWBLWMI-NSHDSACASA-N -2 3 345.363 0.449 20 30 ECEDHL O=C([O-])Cn1cc(CN=Nc2cc(-c3nnn[n-]3)cc(Cl)n2)nn1 ZINC000826461068 588053905 /nfs/dbraw/zinc/05/39/05/588053905.db2.gz DZHKAGTYBPJKJX-UHFFFAOYSA-N -2 3 348.714 0.037 20 30 ECEDHL O=C([O-])Cn1cc(CN=Nc2cc(-c3nn[n-]n3)cc(Cl)n2)nn1 ZINC000826461068 588053907 /nfs/dbraw/zinc/05/39/07/588053907.db2.gz DZHKAGTYBPJKJX-UHFFFAOYSA-N -2 3 348.714 0.037 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cccc2nonc21)C(=O)[O-] ZINC000830148496 588362606 /nfs/dbraw/zinc/36/26/06/588362606.db2.gz ZIMCZINAVUMEMY-VIFPVBQESA-N -2 3 327.318 0.157 20 30 ECEDHL C=C[C@H](C)O[N-]C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000846545582 589211240 /nfs/dbraw/zinc/21/12/40/589211240.db2.gz XOCBJZOVOFKDEW-NSHDSACASA-N -2 3 336.392 0.882 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)c1c[n-]c2c(F)cc(F)cc2c1=O ZINC000848134280 589279617 /nfs/dbraw/zinc/27/96/17/589279617.db2.gz QTGTYTZECNNNLC-LLVKDONJSA-N -2 3 337.282 0.916 20 30 ECEDHL COCC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000548537886 302307826 /nfs/dbraw/zinc/30/78/26/302307826.db2.gz NHFORGBQHMMDGE-VIFPVBQESA-N -2 3 343.317 0.234 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cn1)C(=O)[O-] ZINC000274976817 436903353 /nfs/dbraw/zinc/90/33/53/436903353.db2.gz JFCVLGREIDGCQL-VIFPVBQESA-N -2 3 347.190 0.989 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000589546828 438876138 /nfs/dbraw/zinc/87/61/38/438876138.db2.gz VPSNRVKJQHMMQG-VIFPVBQESA-N -2 3 343.317 0.234 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@@H]2C)C(=O)[O-] ZINC000646046700 440982657 /nfs/dbraw/zinc/98/26/57/440982657.db2.gz MGPTVAIYHVTVQB-WDEREUQCSA-N -2 3 343.405 0.715 20 30 ECEDHL NS(=O)(=O)c1ccc(NN=Cc2cc(C(=O)[O-])ccc2[O-])nc1 ZINC000739198526 579675062 /nfs/dbraw/zinc/67/50/62/579675062.db2.gz YZGBFOJROIPSPG-UHFFFAOYSA-N -2 3 336.329 0.579 20 30 ECEDHL C#C[C@H]([N-]S(=O)(=O)c1cccc(C(=O)[O-])c1F)[C@H]1CCCO1 ZINC000906934252 586995393 /nfs/dbraw/zinc/99/53/93/586995393.db2.gz IGTCUTYIDKLSAJ-WDEREUQCSA-N -2 3 327.333 0.983 20 30 ECEDHL C[C@@H](C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000819857959 587493663 /nfs/dbraw/zinc/49/36/63/587493663.db2.gz WSTFMXHJNZOSHT-LURJTMIESA-N -2 3 328.304 0.583 20 30 ECEDHL C[C@@H](C#N)C[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000819857959 587493664 /nfs/dbraw/zinc/49/36/64/587493664.db2.gz WSTFMXHJNZOSHT-LURJTMIESA-N -2 3 328.304 0.583 20 30 ECEDHL O=S(=O)(CCc1ccccc1)[N-]N=Cc1ccc(-c2nnn[n-]2)o1 ZINC000823563019 587730344 /nfs/dbraw/zinc/73/03/44/587730344.db2.gz YXQWZVSQUNLJAU-UHFFFAOYSA-N -2 3 346.372 0.956 20 30 ECEDHL O=c1nc(NN=Cc2cc(-c3nnn[n-]3)cs2)nc2[nH][n-]cc1-2 ZINC000823657088 587736671 /nfs/dbraw/zinc/73/66/71/587736671.db2.gz NFILWBJNUZOWSG-UHFFFAOYSA-N -2 3 328.321 0.120 20 30 ECEDHL O=c1nc(NN=Cc2cc(-c3nn[n-]n3)cs2)nc2[nH][n-]cc1-2 ZINC000823657088 587736672 /nfs/dbraw/zinc/73/66/72/587736672.db2.gz NFILWBJNUZOWSG-UHFFFAOYSA-N -2 3 328.321 0.120 20 30 ECEDHL Cc1cc(-c2nnn[n-]2)ccc1C(=O)[N-]S(=O)(=O)CCCC#N ZINC000826249803 588016036 /nfs/dbraw/zinc/01/60/36/588016036.db2.gz VPRGYRSAAJEPSC-UHFFFAOYSA-N -2 3 334.361 0.539 20 30 ECEDHL Cc1cc(-c2nn[n-]n2)ccc1C(=O)[N-]S(=O)(=O)CCCC#N ZINC000826249803 588016038 /nfs/dbraw/zinc/01/60/38/588016038.db2.gz VPRGYRSAAJEPSC-UHFFFAOYSA-N -2 3 334.361 0.539 20 30 ECEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)[nH]1 ZINC000826384112 588037415 /nfs/dbraw/zinc/03/74/15/588037415.db2.gz HHBKCQTUOOTVAG-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)[nH]1 ZINC000826384112 588037417 /nfs/dbraw/zinc/03/74/17/588037417.db2.gz HHBKCQTUOOTVAG-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]CCCNC(=O)[O-] ZINC000831113792 588406074 /nfs/dbraw/zinc/40/60/74/588406074.db2.gz GBFGIRCDPBZAJU-UHFFFAOYSA-N -2 3 328.306 0.402 20 30 ECEDHL COC[C@@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000831584487 588435567 /nfs/dbraw/zinc/43/55/67/588435567.db2.gz GIGZLBUKUUVXFJ-CYBMUJFWSA-N -2 3 330.337 0.855 20 30 ECEDHL C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)c2cc(C(=O)[O-])co2)c1 ZINC000833368112 588536606 /nfs/dbraw/zinc/53/66/06/588536606.db2.gz HDVMBIHVIBIGNY-UHFFFAOYSA-N -2 3 348.336 0.876 20 30 ECEDHL C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000548589694 302312042 /nfs/dbraw/zinc/31/20/42/302312042.db2.gz CQYJQOCQUVJAPR-MRVPVSSYSA-N -2 3 327.318 0.998 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1C(=O)OC)C(=O)[O-] ZINC000275053223 436915731 /nfs/dbraw/zinc/91/57/31/436915731.db2.gz STFITCKKRHKZJL-NSHDSACASA-N -2 3 343.332 0.757 20 30 ECEDHL Cc1nc(C(=O)[N-]c2nnc([N-]S(C)(=O)=O)s2)ccc1C#N ZINC000344190391 437743495 /nfs/dbraw/zinc/74/34/95/437743495.db2.gz RZWZYZFINAKBQW-UHFFFAOYSA-N -2 3 338.374 0.737 20 30 ECEDHL C[C@]1(c2cccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)c2)NC(=O)[N-]C1=O ZINC000495194150 438722724 /nfs/dbraw/zinc/72/27/24/438722724.db2.gz RHEHQRJNFBMBNK-MRXNPFEDSA-N -2 3 349.310 0.460 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cnccc1OCC)C(=O)[O-] ZINC000564797541 438876705 /nfs/dbraw/zinc/87/67/05/438876705.db2.gz SWQNAONLSNTHHH-JTQLQIEISA-N -2 3 330.362 0.414 20 30 ECEDHL C=C(C)C[C@H](NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000630319645 440880727 /nfs/dbraw/zinc/88/07/27/440880727.db2.gz FABXUNLXCHNDEP-YVEFUNNKSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nnn[n-]2)ccc1F ZINC000735820411 578396969 /nfs/dbraw/zinc/39/69/69/578396969.db2.gz FEFPRFKQQOIUPJ-UHFFFAOYSA-N -2 3 326.313 0.055 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000736615754 578442113 /nfs/dbraw/zinc/44/21/13/578442113.db2.gz MYQDIPKMGXHGAS-NSHDSACASA-N -2 3 343.347 0.127 20 30 ECEDHL CS(=O)(=O)[N-]c1cc(C(=O)N(CC#N)CC(=O)[O-])ccc1F ZINC000738163309 579609043 /nfs/dbraw/zinc/60/90/43/579609043.db2.gz ASAMKPQYXVSNFF-UHFFFAOYSA-N -2 3 329.309 0.248 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816759890 587324456 /nfs/dbraw/zinc/32/44/56/587324456.db2.gz WZDRYBLCNLNVOV-QWHCGFSZSA-N -2 3 347.371 0.493 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2ccccc2C#N)n1 ZINC000822623327 587670396 /nfs/dbraw/zinc/67/03/96/587670396.db2.gz TVIYEQUTIHCIIO-UHFFFAOYSA-N -2 3 330.333 0.273 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3nnn[n-]3)ccc2O)cn1 ZINC000822832950 587682984 /nfs/dbraw/zinc/68/29/84/587682984.db2.gz JWUVVHJPIIQSPW-UHFFFAOYSA-N -2 3 343.328 0.640 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3nn[n-]n3)ccc2O)cn1 ZINC000822832950 587682986 /nfs/dbraw/zinc/68/29/86/587682986.db2.gz JWUVVHJPIIQSPW-UHFFFAOYSA-N -2 3 343.328 0.640 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)c(F)c2)nn1 ZINC000826461547 588054460 /nfs/dbraw/zinc/05/44/60/588054460.db2.gz ZDPHZHUTHCVVHI-DUXPYHPUSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)c(F)c2)nn1 ZINC000826461547 588054462 /nfs/dbraw/zinc/05/44/62/588054462.db2.gz ZDPHZHUTHCVVHI-DUXPYHPUSA-N -2 3 343.278 0.578 20 30 ECEDHL CC(C)OC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000863416184 590012407 /nfs/dbraw/zinc/01/24/07/590012407.db2.gz DGISTFIIEWXZHG-NSHDSACASA-N -2 3 330.337 0.854 20 30 ECEDHL COC(=O)c1cc(S(=O)(=O)[N-]c2nn(C)cc2C#N)ccc1[O-] ZINC000443410728 211014460 /nfs/dbraw/zinc/01/44/60/211014460.db2.gz SEKUHUGCFRJJNJ-UHFFFAOYSA-N -2 3 336.329 0.585 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)C(=O)[O-])c(C(F)(F)F)c1 ZINC000275063558 263545522 /nfs/dbraw/zinc/54/55/22/263545522.db2.gz JZVFDNPGTHEMLV-QMMMGPOBSA-N -2 3 338.263 0.301 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cncc(Br)c1)C(=O)[O-] ZINC000275078221 436919554 /nfs/dbraw/zinc/91/95/54/436919554.db2.gz YAANUHKYYXTPBD-SNVBAGLBSA-N -2 3 347.190 0.989 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-] ZINC000275084214 436920390 /nfs/dbraw/zinc/92/03/90/436920390.db2.gz ZIDRSJDDVADSNO-SNVBAGLBSA-N -2 3 342.329 0.748 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CN2CCCCC2)C(=O)[O-])o1 ZINC000287654953 437215108 /nfs/dbraw/zinc/21/51/08/437215108.db2.gz VCTQNNNUZQWHLK-NSHDSACASA-N -2 3 327.362 0.369 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cnc(NC(C)=O)s1)C(=O)[O-] ZINC000575872365 438757963 /nfs/dbraw/zinc/75/79/63/438757963.db2.gz NFVYTOGNZYFHKS-MRVPVSSYSA-N -2 3 331.375 0.246 20 30 ECEDHL Cc1ncsc1[C@@H]([N-]S(=O)(=O)c1cncc(C#N)c1)C(=O)[O-] ZINC000572569565 439593054 /nfs/dbraw/zinc/59/30/54/439593054.db2.gz LWZJFECNTIMGFF-SNVBAGLBSA-N -2 3 338.370 0.822 20 30 ECEDHL COCc1nc(C[N-]S(=O)(=O)c2cccc(Cl)c2C#N)n[n-]1 ZINC000594827868 439622623 /nfs/dbraw/zinc/62/26/23/439622623.db2.gz OMQNOROITAOXGG-UHFFFAOYSA-N -2 3 341.780 0.955 20 30 ECEDHL Cc1ccc(C(=O)NCCC(=O)Nc2nc(C#N)c(C#N)[n-]2)c([O-])c1 ZINC000728067405 578287246 /nfs/dbraw/zinc/28/72/46/578287246.db2.gz MMIGBAZJPHKZMN-UHFFFAOYSA-N -2 3 338.327 0.926 20 30 ECEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]c1cnn(CC#N)c1 ZINC000737301930 578489988 /nfs/dbraw/zinc/48/99/88/578489988.db2.gz XCONKPIIEMKEAR-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1cnn(CC#N)c1 ZINC000737301930 578489989 /nfs/dbraw/zinc/48/99/89/578489989.db2.gz XCONKPIIEMKEAR-UHFFFAOYSA-N -2 3 344.360 0.696 20 30 ECEDHL C=CCC[C@H]([N-]S(=O)(=O)c1ccc(S(C)(=O)=O)nc1)C(=O)[O-] ZINC000794907702 578601163 /nfs/dbraw/zinc/60/11/63/578601163.db2.gz LNCPEHHPELIRJW-JTQLQIEISA-N -2 3 348.402 0.183 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cc(C(=O)[O-])ccc1[O-] ZINC000757465098 586889514 /nfs/dbraw/zinc/88/95/14/586889514.db2.gz KPOIFJWLJUWVBW-UHFFFAOYSA-N -3 3 328.288 0.672 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000819811386 587492355 /nfs/dbraw/zinc/49/23/55/587492355.db2.gz NQMBTGIZHVNLFZ-KRWDZBQOSA-N -2 3 345.355 0.681 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000819847398 587493524 /nfs/dbraw/zinc/49/35/24/587493524.db2.gz LXVODGLAGSHUJY-HZPDHXFCSA-N -2 3 344.327 0.684 20 30 ECEDHL CCS(=O)(=O)[N-]c1ccccc1C(=O)N[C@H]1CCCN([O-])C1=O ZINC000820470966 587535224 /nfs/dbraw/zinc/53/52/24/587535224.db2.gz JVUHYZAWRCPING-LBPRGKRZSA-N -2 3 341.389 0.558 20 30 ECEDHL C=C(Cl)C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000823883276 587747250 /nfs/dbraw/zinc/74/72/50/587747250.db2.gz NBUCEGPCBLXDTC-UHFFFAOYSA-N -2 3 344.740 0.806 20 30 ECEDHL N#CC(C(=O)NC1CCCCC1)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000826379457 588036553 /nfs/dbraw/zinc/03/65/53/588036553.db2.gz SCPGNKIZKOZRAU-NSHDSACASA-N -2 3 327.348 0.966 20 30 ECEDHL N#CC(C(=O)NC1CCCCC1)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000826379457 588036555 /nfs/dbraw/zinc/03/65/55/588036555.db2.gz SCPGNKIZKOZRAU-NSHDSACASA-N -2 3 327.348 0.966 20 30 ECEDHL C=CC[C@H](CO)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1OC ZINC000833369633 588536965 /nfs/dbraw/zinc/53/69/65/588536965.db2.gz BOLZICMNOATTHB-QMMMGPOBSA-N -2 3 335.403 0.918 20 30 ECEDHL C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000833378945 588537435 /nfs/dbraw/zinc/53/74/35/588537435.db2.gz YDMYSZBTYPLPKR-UHFFFAOYSA-N -2 3 337.375 0.165 20 30 ECEDHL CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@H](C)C(=O)[O-] ZINC000851695268 589415729 /nfs/dbraw/zinc/41/57/29/589415729.db2.gz BXMCSRLUPIOKBN-SECBINFHSA-N -2 3 339.373 0.047 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]CCc2nc(=O)o[n-]2)c1 ZINC000352895440 268098495 /nfs/dbraw/zinc/09/84/95/268098495.db2.gz VPSWEHYOWYUSBX-UHFFFAOYSA-N -2 3 328.737 0.409 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@]2(C(=O)[O-])CCOC2)c1 ZINC000160696779 303191826 /nfs/dbraw/zinc/19/18/26/303191826.db2.gz FYIJRWLOOYLMOL-GFCCVEGCSA-N -2 3 330.749 0.734 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@]2(C(=O)[O-])CCOC2)c(Cl)c1 ZINC000126070666 303199619 /nfs/dbraw/zinc/19/96/19/303199619.db2.gz PWWRESYGCNUDII-GFCCVEGCSA-N -2 3 330.749 0.734 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]CC2(C#N)CC2)c(F)c1 ZINC000582589808 439354544 /nfs/dbraw/zinc/35/45/44/439354544.db2.gz BIGLQPMBRKBVLV-UHFFFAOYSA-N -2 3 347.393 0.779 20 30 ECEDHL Cc1nn(C)c(C)c1[C@@H]([N-]S(=O)(=O)c1cncc(C#N)c1)C(=O)[O-] ZINC000584561812 439600658 /nfs/dbraw/zinc/60/06/58/439600658.db2.gz ANQYWFDRLOCPMX-CYBMUJFWSA-N -2 3 349.372 0.408 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000574274538 439695051 /nfs/dbraw/zinc/69/50/51/439695051.db2.gz ITKASCATAWFRKG-VIFPVBQESA-N -2 3 330.318 0.529 20 30 ECEDHL C[C@](C[N-]S(=O)(=O)c1ccc(F)cc1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000614356081 439774791 /nfs/dbraw/zinc/77/47/91/439774791.db2.gz IVUNWZPEEHSYNZ-CYBMUJFWSA-N -3 3 344.320 0.541 20 30 ECEDHL Cc1cc(=O)[n-]c(NN=Cc2cnc3ccc(-c4nnn[n-]4)cn23)n1 ZINC000737278764 578488574 /nfs/dbraw/zinc/48/85/74/578488574.db2.gz LVSUACRUTCONPL-UHFFFAOYSA-N -2 3 336.319 0.764 20 30 ECEDHL Cc1cc(=O)[n-]c(NN=Cc2cnc3ccc(-c4nn[n-]n4)cn23)n1 ZINC000737278764 578488575 /nfs/dbraw/zinc/48/85/75/578488575.db2.gz LVSUACRUTCONPL-UHFFFAOYSA-N -2 3 336.319 0.764 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cn2)c1 ZINC000737729988 578520365 /nfs/dbraw/zinc/52/03/65/578520365.db2.gz BYFFUUXUAXBVPT-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cn2)c1 ZINC000737729988 578520366 /nfs/dbraw/zinc/52/03/66/578520366.db2.gz BYFFUUXUAXBVPT-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL C#C[C@H]([N-]S(=O)(=O)c1cccc(C(=O)[O-])c1F)[C@@H]1CCCO1 ZINC000906934251 586995563 /nfs/dbraw/zinc/99/55/63/586995563.db2.gz IGTCUTYIDKLSAJ-QWRGUYRKSA-N -2 3 327.333 0.983 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000819857279 587493457 /nfs/dbraw/zinc/49/34/57/587493457.db2.gz VDKBMXWYEFGEIV-CVEARBPZSA-N -2 3 344.327 0.684 20 30 ECEDHL N#Cc1cnc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)s1 ZINC000822842728 587683488 /nfs/dbraw/zinc/68/34/88/587683488.db2.gz VSOMGBBUDUQRGK-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL N#Cc1cnc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)s1 ZINC000822842728 587683489 /nfs/dbraw/zinc/68/34/89/587683489.db2.gz VSOMGBBUDUQRGK-UHFFFAOYSA-N -2 3 333.358 0.996 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)C=Cc1ccccc1-c1nnn[n-]1 ZINC000826381522 588036302 /nfs/dbraw/zinc/03/63/02/588036302.db2.gz OWTSABVMONOBRF-FPLPWBNLSA-N -2 3 346.372 0.630 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)C=Cc1ccccc1-c1nn[n-]n1 ZINC000826381522 588036303 /nfs/dbraw/zinc/03/63/03/588036303.db2.gz OWTSABVMONOBRF-FPLPWBNLSA-N -2 3 346.372 0.630 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nnn[n-]3)c2)c1 ZINC000826387038 588037865 /nfs/dbraw/zinc/03/78/65/588037865.db2.gz CWPIHRFXPXMQAY-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nn[n-]n3)c2)c1 ZINC000826387038 588037867 /nfs/dbraw/zinc/03/78/67/588037867.db2.gz CWPIHRFXPXMQAY-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL COCc1nc(C[N-]S(=O)(=O)c2cccc(F)c2C#N)n[n-]1 ZINC000849437302 589334280 /nfs/dbraw/zinc/33/42/80/589334280.db2.gz DHNVCSKUBBNEDN-UHFFFAOYSA-N -2 3 325.325 0.440 20 30 ECEDHL C[C@]1(C[C@H]2CCCN2C(=O)c2ccc(C#N)c([O-])c2)NC(=O)[N-]C1=O ZINC000342482214 267262372 /nfs/dbraw/zinc/26/23/72/267262372.db2.gz IDRONTVLFUTBID-SJKOYZFVSA-N -2 3 342.355 0.857 20 30 ECEDHL Cn1cc([C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2F)C(=O)[O-])cn1 ZINC000547875824 302274205 /nfs/dbraw/zinc/27/42/05/302274205.db2.gz QZVHRKBNUNDNHD-GFCCVEGCSA-N -2 3 338.320 0.535 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])c1 ZINC000278147796 437285382 /nfs/dbraw/zinc/28/53/82/437285382.db2.gz APXJKFWSFTUJOP-UHFFFAOYSA-N -2 3 345.764 0.081 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](C)C(=O)[O-])ccc1F ZINC000268963881 437442231 /nfs/dbraw/zinc/44/22/31/437442231.db2.gz BSBQPFJOAUMTAB-SECBINFHSA-N -2 3 344.364 0.835 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cccc(F)c1C(=O)OC)C(=O)[O-] ZINC000541000447 439549989 /nfs/dbraw/zinc/54/99/89/439549989.db2.gz JLEKWPJOYFEBTL-SNVBAGLBSA-N -2 3 343.332 0.757 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-] ZINC000542860435 439560577 /nfs/dbraw/zinc/56/05/77/439560577.db2.gz YEIGCIFDEZBDKG-QMMMGPOBSA-N -2 3 331.371 0.680 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H]1C=C[C@H](C(=O)[O-])C1 ZINC000548230096 322152064 /nfs/dbraw/zinc/15/20/64/322152064.db2.gz BLBQMRAUIMYDCG-DTWKUNHWSA-N -2 3 337.313 0.774 20 30 ECEDHL N#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)nc1 ZINC000737721820 578519640 /nfs/dbraw/zinc/51/96/40/578519640.db2.gz ONNRCCPEODYITQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)nc1 ZINC000737721820 578519641 /nfs/dbraw/zinc/51/96/41/578519641.db2.gz ONNRCCPEODYITQ-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL C[C@@H](CC(=O)[O-])NC(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000842697260 589032873 /nfs/dbraw/zinc/03/28/73/589032873.db2.gz QBYQOYXUBKKQFH-VIFPVBQESA-N -2 3 339.373 0.095 20 30 ECEDHL C=C[C@@](C)(CCOC)C(=O)[N-]S(=O)(=O)c1ccc2n[n-]nc2c1 ZINC000838913464 586828536 /nfs/dbraw/zinc/82/85/36/586828536.db2.gz JEUVUBNNJAMLAE-AWEZNQCLSA-N -2 3 338.389 0.992 20 30 ECEDHL C#CCN1CCN(S(=O)(=O)c2cc(C)cc(C(=O)[O-])c2[O-])CC1 ZINC000906907686 586992654 /nfs/dbraw/zinc/99/26/54/586992654.db2.gz RLIDBPIAMMPPHA-UHFFFAOYSA-N -2 3 338.385 0.338 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000822693811 587675958 /nfs/dbraw/zinc/67/59/58/587675958.db2.gz KPQKDGGQUFVYGI-QMMMGPOBSA-N -2 3 327.329 0.867 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000822693811 587675959 /nfs/dbraw/zinc/67/59/59/587675959.db2.gz KPQKDGGQUFVYGI-QMMMGPOBSA-N -2 3 327.329 0.867 20 30 ECEDHL N#Cc1[n-]c(NC(=O)c2cc([O-])cc([N+](=O)[O-])c2)nc1-c1nn[n-]n1 ZINC000826382850 588037369 /nfs/dbraw/zinc/03/73/69/588037369.db2.gz XTOQVKHFBDJOAQ-UHFFFAOYSA-N -3 3 341.247 0.328 20 30 ECEDHL COC[C@@](C)(NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)C(=O)[O-] ZINC000831602843 588436832 /nfs/dbraw/zinc/43/68/32/588436832.db2.gz RHEXNTFWAAVOAT-MRXNPFEDSA-N -2 3 335.360 0.814 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]CC1CN(C(=O)[O-])C1 ZINC000833969974 588582698 /nfs/dbraw/zinc/58/26/98/588582698.db2.gz LKTQCHITGVMPBG-UHFFFAOYSA-N -2 3 340.317 0.355 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@H]1CCN(C(=O)[O-])C1 ZINC000833975113 588583117 /nfs/dbraw/zinc/58/31/17/588583117.db2.gz RGUOEPHEHLMYSC-SECBINFHSA-N -2 3 327.337 0.976 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-])c(Cl)c1 ZINC000548547143 302308584 /nfs/dbraw/zinc/30/85/84/302308584.db2.gz BWLKEVQXBSZJOD-QMMMGPOBSA-N -3 3 346.748 0.665 20 30 ECEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 ZINC000520353345 439078283 /nfs/dbraw/zinc/07/82/83/439078283.db2.gz WOYISGJSNFNNSQ-SECBINFHSA-N -2 3 348.402 0.183 20 30 ECEDHL C=CCC[C@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000570498457 439423929 /nfs/dbraw/zinc/42/39/29/439423929.db2.gz FRYCYIXASGHMIT-JTQLQIEISA-N -2 3 347.414 0.788 20 30 ECEDHL C[C@](C[N-]S(=O)(=O)c1ccc(C#N)s1)(CC(=O)[O-])C(=O)[O-] ZINC000574022820 439679831 /nfs/dbraw/zinc/67/98/31/439679831.db2.gz YDQQQRFMUGNRSQ-LLVKDONJSA-N -3 3 332.359 0.464 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c1 ZINC000317016114 320708706 /nfs/dbraw/zinc/70/87/06/320708706.db2.gz ADGKWEWGYCXEFY-VIFPVBQESA-N -3 3 346.748 0.808 20 30 ECEDHL C[C@@H](OC(=O)CCC/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000737706111 578518503 /nfs/dbraw/zinc/51/85/03/578518503.db2.gz QERKNNQOPBKZAI-SECBINFHSA-N -2 3 340.357 0.522 20 30 ECEDHL O=c1nc(C=N[O-])ccn1CCOc1ccc(-c2nnn[n-]2)cc1 ZINC000738379545 579625384 /nfs/dbraw/zinc/62/53/84/579625384.db2.gz AXKKKRHTHJFGGR-UHFFFAOYSA-N -2 3 327.304 0.311 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]OC/C=C\Cl ZINC000812403938 587236984 /nfs/dbraw/zinc/23/69/84/587236984.db2.gz URBMPEVMQKPCRR-UTCJRWHESA-N -2 3 329.765 0.525 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000819824565 587492792 /nfs/dbraw/zinc/49/27/92/587492792.db2.gz YZRGVDFXFSJAAX-KRWDZBQOSA-N -2 3 345.355 0.681 20 30 ECEDHL C=CCOCC[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000823925241 587844400 /nfs/dbraw/zinc/84/44/00/587844400.db2.gz GLOHEQHVLDGVOC-UHFFFAOYSA-N -2 3 345.331 0.626 20 30 ECEDHL C=CCOCC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000823925241 587844401 /nfs/dbraw/zinc/84/44/01/587844401.db2.gz GLOHEQHVLDGVOC-UHFFFAOYSA-N -2 3 345.331 0.626 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)cc1C ZINC000826156045 588001221 /nfs/dbraw/zinc/00/12/21/588001221.db2.gz NRFOYWAGEFYMRA-ZDUSSCGKSA-N -2 3 342.359 0.650 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826156045 588001223 /nfs/dbraw/zinc/00/12/23/588001223.db2.gz NRFOYWAGEFYMRA-ZDUSSCGKSA-N -2 3 342.359 0.650 20 30 ECEDHL CC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000863410727 590011849 /nfs/dbraw/zinc/01/18/49/590011849.db2.gz JEFKKRRFBVJHOE-JTQLQIEISA-N -2 3 330.749 0.922 20 30 ECEDHL CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCN([O-])C3=O)cc2[n-]c1=S ZINC000816692901 611283346 /nfs/dbraw/zinc/28/33/46/611283346.db2.gz YDDXPGWYGMZWRG-SNVBAGLBSA-N -2 3 348.384 0.425 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]CCCNC(=O)c2cccc([O-])c2)o1 ZINC000344553043 268199590 /nfs/dbraw/zinc/19/95/90/268199590.db2.gz WHMUEFVEVBIBGH-UHFFFAOYSA-N -2 3 349.368 0.955 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)cn1 ZINC000352111661 268207338 /nfs/dbraw/zinc/20/73/38/268207338.db2.gz ZAAUWQTXTFWMRW-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nn[n-]n3)c2)cn1 ZINC000352111661 268207339 /nfs/dbraw/zinc/20/73/39/268207339.db2.gz ZAAUWQTXTFWMRW-UHFFFAOYSA-N -2 3 327.329 0.934 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]CC1(C(=O)[O-])CCOCC1 ZINC000275048376 436915101 /nfs/dbraw/zinc/91/51/01/436915101.db2.gz WQIRDQXHTPXUMQ-UHFFFAOYSA-N -2 3 342.348 0.857 20 30 ECEDHL C=CCC[C@@H](NC(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000263014534 436949884 /nfs/dbraw/zinc/94/98/84/436949884.db2.gz XNYFVZFQAQSCCI-PXAZEXFGSA-N -2 3 345.355 0.890 20 30 ECEDHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000416965670 438007651 /nfs/dbraw/zinc/00/76/51/438007651.db2.gz VAGYDRUZUQFJTF-VIFPVBQESA-N -2 3 335.382 0.778 20 30 ECEDHL C#C[C@@H](CC)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000491325986 439367419 /nfs/dbraw/zinc/36/74/19/439367419.db2.gz IYQNRUIDDNUYKT-VIFPVBQESA-N -2 3 334.394 0.887 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)OC)c1)C(=O)[O-] ZINC000542860983 439558988 /nfs/dbraw/zinc/55/89/88/439558988.db2.gz ZZTLFGMQCYRVQP-GFCCVEGCSA-N -2 3 343.332 0.757 20 30 ECEDHL CCC[C@@H](O)[C@@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)C(=O)[O-] ZINC000614361274 439774887 /nfs/dbraw/zinc/77/48/87/439774887.db2.gz XCPWCIVMAHJREV-CHWSQXEVSA-N -2 3 344.364 0.731 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1OC)C(=O)[O-] ZINC000646046696 440982488 /nfs/dbraw/zinc/98/24/88/440982488.db2.gz MAJZIHUITOCUAI-SNVBAGLBSA-N -2 3 333.337 0.768 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000762065699 579535115 /nfs/dbraw/zinc/53/51/15/579535115.db2.gz APMBFSHSUVQROL-INIZCTEOSA-N -2 3 331.328 0.454 20 30 ECEDHL N#Cc1ccc([C@@H](OC(=O)CC[C@H]2NC(=O)[N-]C2=O)C(=O)[O-])cc1 ZINC000739111970 579666870 /nfs/dbraw/zinc/66/68/70/579666870.db2.gz WUZOBWRMSARXOL-ZYHUDNBSSA-N -2 3 331.284 0.215 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(CCN(C)C)CC(=O)[O-] ZINC000740028265 579727625 /nfs/dbraw/zinc/72/76/25/579727625.db2.gz LLTMJFHWNAYJKO-UHFFFAOYSA-N -2 3 348.403 0.683 20 30 ECEDHL C[C@H](CC(=O)O[C@@H](C)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000820088694 587508290 /nfs/dbraw/zinc/50/82/90/587508290.db2.gz CQHHTTCKHHMGAZ-BDAKNGLRSA-N -2 3 340.357 0.520 20 30 ECEDHL Cc1ccc(-n2[n-]c(C(=O)N[C@@H]3CCCN([O-])C3=O)cc2=O)cc1 ZINC000820477532 587536237 /nfs/dbraw/zinc/53/62/37/587536237.db2.gz ZSLXTGXDKYEMRZ-GFCCVEGCSA-N -2 3 330.344 0.584 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cn1C ZINC000821055575 587571560 /nfs/dbraw/zinc/57/15/60/587571560.db2.gz DOPDUSNVTVRFOE-NSHDSACASA-N -2 3 329.364 0.834 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cn1C ZINC000821055575 587571562 /nfs/dbraw/zinc/57/15/62/587571562.db2.gz DOPDUSNVTVRFOE-NSHDSACASA-N -2 3 329.364 0.834 20 30 ECEDHL Cn1ccnc1C(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)s1 ZINC000822693634 587675715 /nfs/dbraw/zinc/67/57/15/587675715.db2.gz IGSMKMZRMNUUDW-ZETCQYMHSA-N -2 3 327.329 0.867 20 30 ECEDHL C=CCn1c(S[C@H](C)C(=O)N2CCC(C(=O)[O-])CC2)n[n-]c1=O ZINC000825710990 587957160 /nfs/dbraw/zinc/95/71/60/587957160.db2.gz KKMQFOJMZPZDQG-SECBINFHSA-N -2 3 340.405 0.974 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2cc(-c3nnn[n-]3)ccc2C)c1C#N ZINC000826279806 588019734 /nfs/dbraw/zinc/01/97/34/588019734.db2.gz CPDBYLPWFSOZKU-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2cc(-c3nn[n-]n3)ccc2C)c1C#N ZINC000826279806 588019736 /nfs/dbraw/zinc/01/97/36/588019736.db2.gz CPDBYLPWFSOZKU-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL Cc1onc(CC(=O)Nc2cc(C#N)ccc2[O-])c1-c1nnn[n-]1 ZINC000826348363 588032241 /nfs/dbraw/zinc/03/22/41/588032241.db2.gz ITVOFSRLJVSVFE-UHFFFAOYSA-N -2 3 325.288 0.922 20 30 ECEDHL Cc1onc(CC(=O)Nc2cc(C#N)ccc2[O-])c1-c1nn[n-]n1 ZINC000826348363 588032243 /nfs/dbraw/zinc/03/22/43/588032243.db2.gz ITVOFSRLJVSVFE-UHFFFAOYSA-N -2 3 325.288 0.922 20 30 ECEDHL N#CC(C(=O)NC1CCCCC1)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000826379456 588036681 /nfs/dbraw/zinc/03/66/81/588036681.db2.gz SCPGNKIZKOZRAU-LLVKDONJSA-N -2 3 327.348 0.966 20 30 ECEDHL N#CC(C(=O)NC1CCCCC1)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000826379456 588036683 /nfs/dbraw/zinc/03/66/83/588036683.db2.gz SCPGNKIZKOZRAU-LLVKDONJSA-N -2 3 327.348 0.966 20 30 ECEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@H]1CCN(C(=O)[O-])C1 ZINC000833975116 588583025 /nfs/dbraw/zinc/58/30/25/588583025.db2.gz RGUOEPHEHLMYSC-VIFPVBQESA-N -2 3 327.337 0.976 20 30 ECEDHL CCC[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560356 302309621 /nfs/dbraw/zinc/30/96/21/302309621.db2.gz WNKOJNRHSPHOQY-CMPLNLGQSA-N -2 3 330.337 0.590 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(OC)c(OC)cc1F)C(=O)[O-] ZINC000275081506 436920313 /nfs/dbraw/zinc/92/03/13/436920313.db2.gz YUCBNDZIMMTLMZ-SNVBAGLBSA-N -2 3 345.348 0.988 20 30 ECEDHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000416965667 438008120 /nfs/dbraw/zinc/00/81/20/438008120.db2.gz VAGYDRUZUQFJTF-SECBINFHSA-N -2 3 335.382 0.778 20 30 ECEDHL CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)s1)C(=O)[O-] ZINC000388749726 438427021 /nfs/dbraw/zinc/42/70/21/438427021.db2.gz RDNQCKSWAJMBPL-VIFPVBQESA-N -2 3 346.386 0.695 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@@H]2C)C(=O)[O-] ZINC000561094285 438843793 /nfs/dbraw/zinc/84/37/93/438843793.db2.gz DUUULSKHGUYCJA-WDEREUQCSA-N -2 3 325.390 0.925 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000592991498 439327752 /nfs/dbraw/zinc/32/77/52/439327752.db2.gz BMNDBVKRNDEJOW-CYBMUJFWSA-N -2 3 333.344 0.520 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1 ZINC000547875154 322141411 /nfs/dbraw/zinc/14/14/11/322141411.db2.gz VFJLWNMKEDDFCZ-PWSUYJOCSA-N -2 3 342.348 0.855 20 30 ECEDHL Cc1ccc(F)c2c1C(=NNc1nc3[nH][n-]cc-3c(=O)n1)C(=O)[N-]2 ZINC000732711703 578328976 /nfs/dbraw/zinc/32/89/76/578328976.db2.gz HLDRDEVVTDTXML-UHFFFAOYSA-N -2 3 327.279 0.648 20 30 ECEDHL N#CCNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000794837393 578600388 /nfs/dbraw/zinc/60/03/88/578600388.db2.gz DPYGEILAUDOSTE-UHFFFAOYSA-N -2 3 349.727 0.095 20 30 ECEDHL CCN(CCC(=O)[O-])C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000766912216 579096538 /nfs/dbraw/zinc/09/65/38/579096538.db2.gz QBMBQIYFDDQREW-UHFFFAOYSA-N -2 3 339.373 0.048 20 30 ECEDHL COC(=O)COc1ccc(C=Nn2c(=O)[n-][n-]c2=O)cc1[N+](=O)[O-] ZINC000814232496 587271971 /nfs/dbraw/zinc/27/19/71/587271971.db2.gz YTMJAGJSKOKSOA-UHFFFAOYSA-N -2 3 337.248 0.032 20 30 ECEDHL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000816755216 587323784 /nfs/dbraw/zinc/32/37/84/587323784.db2.gz VSCRLXVXLFUJDP-SFYZADRCSA-N -2 3 325.287 0.186 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)Nc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000819847394 587493300 /nfs/dbraw/zinc/49/33/00/587493300.db2.gz LXVODGLAGSHUJY-CVEARBPZSA-N -2 3 344.327 0.684 20 30 ECEDHL C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@](C)(C#N)CC(=O)[O-])s1 ZINC000820646174 587547373 /nfs/dbraw/zinc/54/73/73/587547373.db2.gz YMOFBDOAYZMPFP-LBPRGKRZSA-N -2 3 345.402 0.277 20 30 ECEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nn(C)cc1-c1nnn[n-]1 ZINC000822224971 587649246 /nfs/dbraw/zinc/64/92/46/587649246.db2.gz IARPACFENXGDAL-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2)nn1 ZINC000823387651 587719447 /nfs/dbraw/zinc/71/94/47/587719447.db2.gz SJPWZQQUQZPRLX-WAYWQWQTSA-N -2 3 325.288 0.439 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2)nn1 ZINC000823387651 587719448 /nfs/dbraw/zinc/71/94/48/587719448.db2.gz SJPWZQQUQZPRLX-WAYWQWQTSA-N -2 3 325.288 0.439 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nnn[n-]2)c1 ZINC000825593728 587951793 /nfs/dbraw/zinc/95/17/93/587951793.db2.gz BIJXYGYNTPZCKJ-SNVBAGLBSA-N -2 3 331.336 0.060 20 30 ECEDHL CCOCCCNC(=O)C(C#N)=C([O-])c1c[nH]c(-c2nn[n-]n2)c1 ZINC000825593728 587951795 /nfs/dbraw/zinc/95/17/95/587951795.db2.gz BIJXYGYNTPZCKJ-SNVBAGLBSA-N -2 3 331.336 0.060 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2F)nn1 ZINC000826461013 588053824 /nfs/dbraw/zinc/05/38/24/588053824.db2.gz BSDRELJBABWYED-RQOWECAXSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2F)nn1 ZINC000826461013 588053826 /nfs/dbraw/zinc/05/38/26/588053826.db2.gz BSDRELJBABWYED-RQOWECAXSA-N -2 3 343.278 0.578 20 30 ECEDHL O=C(N[C@H]1CCCN([O-])C1=O)c1nn(-c2cccc(F)c2)cc1[O-] ZINC000848131653 589278985 /nfs/dbraw/zinc/27/89/85/589278985.db2.gz BPDQNFUBVGSGCJ-NSHDSACASA-N -2 3 334.307 0.827 20 30 ECEDHL CCc1ccc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c([O-])c1 ZINC000530270985 267247173 /nfs/dbraw/zinc/24/71/73/267247173.db2.gz AGJQCXPEGYUAHR-UHFFFAOYSA-N -2 3 340.339 0.786 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)ccc1F)C(=O)[O-] ZINC000275069957 436919164 /nfs/dbraw/zinc/91/91/64/436919164.db2.gz WJEDOJRFOYNUEO-LLVKDONJSA-N -2 3 343.332 0.757 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-] ZINC000275084179 436920117 /nfs/dbraw/zinc/92/01/17/436920117.db2.gz ZHUKKSKGZRCSPW-SNVBAGLBSA-N -2 3 342.329 0.748 20 30 ECEDHL C=CCC[C@H](NC(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000263014535 436949385 /nfs/dbraw/zinc/94/93/85/436949385.db2.gz XNYFVZFQAQSCCI-SJCJKPOMSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@H](C)C(=O)[O-])ccc1F ZINC000268911175 437438348 /nfs/dbraw/zinc/43/83/48/437438348.db2.gz VZWQOMUQMJWMNY-VIFPVBQESA-N -2 3 344.364 0.741 20 30 ECEDHL C#CCO[N-]C(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(C)C ZINC000291373729 437584389 /nfs/dbraw/zinc/58/43/89/437584389.db2.gz ZONUCAAMUCWVSO-ZDUSSCGKSA-N -2 3 328.365 0.810 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000592368846 439211726 /nfs/dbraw/zinc/21/17/26/439211726.db2.gz AQHCTDIWXQNIHY-ZDUSSCGKSA-N -2 3 333.344 0.520 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H]2CCOC2)c(Cl)c1 ZINC000547879961 322141613 /nfs/dbraw/zinc/14/16/13/322141613.db2.gz MWJPUVSHZIGISB-BXKDBHETSA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H]1C=C[C@@H](C(=O)[O-])C1 ZINC000548230098 322151977 /nfs/dbraw/zinc/15/19/77/322151977.db2.gz BLBQMRAUIMYDCG-RKDXNWHRSA-N -2 3 337.313 0.774 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(NC(C)=O)cc1F)C(=O)[O-] ZINC000681579475 549275706 /nfs/dbraw/zinc/27/57/06/549275706.db2.gz PZSOQKKZTLZALW-GFCCVEGCSA-N -2 3 342.348 0.929 20 30 ECEDHL Cc1nc(S(=O)(=O)[N-]CC(=O)Nc2cc(C#N)ccc2[O-])cn1C ZINC000748410460 579323968 /nfs/dbraw/zinc/32/39/68/579323968.db2.gz MMOGWEISTXAXRW-UHFFFAOYSA-N -2 3 349.372 0.223 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000762047623 579534874 /nfs/dbraw/zinc/53/48/74/579534874.db2.gz BOLROXHPKXBKDD-VIFPVBQESA-N -2 3 332.403 0.514 20 30 ECEDHL O=C([O-])CCCN1CCC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)CC1 ZINC000739672621 579702074 /nfs/dbraw/zinc/70/20/74/579702074.db2.gz WCJJZALKXLNMSM-UHFFFAOYSA-N -2 3 333.352 0.161 20 30 ECEDHL O=C(N[C@@H]1CCCN([O-])C1=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000816759889 587324425 /nfs/dbraw/zinc/32/44/25/587324425.db2.gz WZDRYBLCNLNVOV-OLZOCXBDSA-N -2 3 347.371 0.493 20 30 ECEDHL C[C@](C#N)(CC(=O)[O-])C(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000819824566 587492610 /nfs/dbraw/zinc/49/26/10/587492610.db2.gz YZRGVDFXFSJAAX-QGZVFWFLSA-N -2 3 345.355 0.681 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1ccc(CC(=O)[N-]OCCOCC)s1 ZINC000822055035 587643506 /nfs/dbraw/zinc/64/35/06/587643506.db2.gz JPFKWOCIEXRIPI-UHFFFAOYSA-N -2 3 348.446 0.839 20 30 ECEDHL C#CCOCCC(=O)[N-]S(=O)(=O)c1cc(-c2nnn[n-]2)ccc1C ZINC000823855980 587746451 /nfs/dbraw/zinc/74/64/51/587746451.db2.gz FWGFGUMUEFJJIM-UHFFFAOYSA-N -2 3 349.372 0.020 20 30 ECEDHL C#CCOCCC(=O)[N-]S(=O)(=O)c1cc(-c2nn[n-]n2)ccc1C ZINC000823855980 587746452 /nfs/dbraw/zinc/74/64/52/587746452.db2.gz FWGFGUMUEFJJIM-UHFFFAOYSA-N -2 3 349.372 0.020 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC ZINC000825711252 587957208 /nfs/dbraw/zinc/95/72/08/587957208.db2.gz WFSCPZMVAHKSRG-PSASIEDQSA-N -2 3 328.394 0.877 20 30 ECEDHL C/C(=C\COC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000825764461 587959904 /nfs/dbraw/zinc/95/99/04/587959904.db2.gz FIRDFNVFZATQAI-RMKNXTFCSA-N -2 3 338.341 0.299 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(CC(=O)OC)s1)C(=O)[O-] ZINC000275047226 436913950 /nfs/dbraw/zinc/91/39/50/436913950.db2.gz RVONFUPAWAOKNR-SNVBAGLBSA-N -2 3 345.398 0.609 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cncc(Br)c1)C(=O)[O-] ZINC000275078220 436919606 /nfs/dbraw/zinc/91/96/06/436919606.db2.gz YAANUHKYYXTPBD-JTQLQIEISA-N -2 3 347.190 0.989 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(CNC(C)=O)s1)C(=O)[O-] ZINC000275020154 436911412 /nfs/dbraw/zinc/91/14/12/436911412.db2.gz OOCCIAHRVRYQGX-LLVKDONJSA-N -2 3 344.414 0.529 20 30 ECEDHL C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000414332168 438702502 /nfs/dbraw/zinc/70/25/02/438702502.db2.gz KWQIEZZBKCXRET-KOLCDFICSA-N -2 3 342.329 0.915 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cn2c(n1)CCC[C@H]2C)C(=O)[O-] ZINC000561094283 438842569 /nfs/dbraw/zinc/84/25/69/438842569.db2.gz DUUULSKHGUYCJA-MNOVXSKESA-N -2 3 325.390 0.925 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](CCF)C(=O)[O-] ZINC000594573664 439578240 /nfs/dbraw/zinc/57/82/40/439578240.db2.gz QRSKGSIKQOGEIS-MRVPVSSYSA-N -2 3 331.281 0.558 20 30 ECEDHL COCc1nc(C[N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)n[n-]1 ZINC000594827883 439622737 /nfs/dbraw/zinc/62/27/37/439622737.db2.gz OZTYKZRVFFHKFG-UHFFFAOYSA-N -2 3 343.315 0.579 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000614327613 439774323 /nfs/dbraw/zinc/77/43/23/439774323.db2.gz IJZPILRJTBHPJU-SECBINFHSA-N -3 3 330.293 0.294 20 30 ECEDHL C[C@@](C[N-]S(=O)(=O)c1ccc(F)cc1C#N)(CC(=O)[O-])C(=O)[O-] ZINC000614356082 439774760 /nfs/dbraw/zinc/77/47/60/439774760.db2.gz IVUNWZPEEHSYNZ-ZDUSSCGKSA-N -3 3 344.320 0.541 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000547875293 322141849 /nfs/dbraw/zinc/14/18/49/322141849.db2.gz BKIKYIGVFWQTHJ-PELKAZGASA-N -2 3 344.776 0.980 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000548251171 322152313 /nfs/dbraw/zinc/15/23/13/322152313.db2.gz IJZPILRJTBHPJU-VIFPVBQESA-N -3 3 330.293 0.294 20 30 ECEDHL C[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)[C@@H](C)C(=O)[O-] ZINC000562643835 322279747 /nfs/dbraw/zinc/27/97/47/322279747.db2.gz KIJUOYXKILBIOR-HTQZYQBOSA-N -2 3 327.318 0.854 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CCCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000563832192 322346968 /nfs/dbraw/zinc/34/69/68/322346968.db2.gz BZXANLJBWPLNAX-SNVBAGLBSA-N -3 3 344.320 0.684 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cccc(-c2nnn[n-]2)c1 ZINC000735450773 578384546 /nfs/dbraw/zinc/38/45/46/578384546.db2.gz DBUHLHJNDCEXDN-UHFFFAOYSA-N -2 3 336.319 0.448 20 30 ECEDHL CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cccc(-c2nn[n-]n2)c1 ZINC000735450773 578384547 /nfs/dbraw/zinc/38/45/47/578384547.db2.gz DBUHLHJNDCEXDN-UHFFFAOYSA-N -2 3 336.319 0.448 20 30 ECEDHL CCCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000736451201 578429611 /nfs/dbraw/zinc/42/96/11/578429611.db2.gz KLDJPLUSBHYPSL-LLVKDONJSA-N -2 3 327.348 0.891 20 30 ECEDHL COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)c([N+](=O)[O-])cc1[O-] ZINC000767105887 579101295 /nfs/dbraw/zinc/10/12/95/579101295.db2.gz NNIZHUOOBUOWAQ-UHFFFAOYSA-N -2 3 337.317 0.740 20 30 ECEDHL COc1c([O-])c(C=Nn2c(=O)c(C)n[n-]c2=S)ccc1[N+](=O)[O-] ZINC000773006907 579218492 /nfs/dbraw/zinc/21/84/92/579218492.db2.gz XLMZKXWDPVBUTA-UHFFFAOYSA-N -2 3 337.317 0.740 20 30 ECEDHL C[C@@H](CC[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000776588919 579285099 /nfs/dbraw/zinc/28/50/99/579285099.db2.gz WBADUFNEBCFVJF-QMMMGPOBSA-N -2 3 327.318 0.856 20 30 ECEDHL O=C(N[C@H]1CCN([O-])C1=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000820179715 587515181 /nfs/dbraw/zinc/51/51/81/587515181.db2.gz OZFWJDOIQWWWIC-JTQLQIEISA-N -2 3 336.735 0.951 20 30 ECEDHL CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820471033 587535391 /nfs/dbraw/zinc/53/53/91/587535391.db2.gz LMVRKNDGHPDREL-LLVKDONJSA-N -2 3 345.352 0.307 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cs1 ZINC000821687563 587622024 /nfs/dbraw/zinc/62/20/24/587622024.db2.gz FNPCZCSUTXAUJA-VIFPVBQESA-N -2 3 334.361 0.403 20 30 ECEDHL COCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cs1 ZINC000821687563 587622026 /nfs/dbraw/zinc/62/20/26/587622026.db2.gz FNPCZCSUTXAUJA-VIFPVBQESA-N -2 3 334.361 0.403 20 30 ECEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]c1nn(C)cc1C#N ZINC000822224090 587649160 /nfs/dbraw/zinc/64/91/60/587649160.db2.gz VZNXPQHNMBQBES-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]c1nn(C)cc1C#N ZINC000822224090 587649161 /nfs/dbraw/zinc/64/91/61/587649161.db2.gz VZNXPQHNMBQBES-UHFFFAOYSA-N -2 3 344.360 0.581 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2cccc(-c3nnn[n-]3)c2)nn1 ZINC000823387585 587719471 /nfs/dbraw/zinc/71/94/71/587719471.db2.gz PSPNTUMJDYJTKT-PLNGDYQASA-N -2 3 325.288 0.439 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2cccc(-c3nn[n-]n3)c2)nn1 ZINC000823387585 587719472 /nfs/dbraw/zinc/71/94/72/587719472.db2.gz PSPNTUMJDYJTKT-PLNGDYQASA-N -2 3 325.288 0.439 20 30 ECEDHL C=CCn1c(=O)[n-]nc1SCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000825710783 587957257 /nfs/dbraw/zinc/95/72/57/587957257.db2.gz BAACHSWLIWFIJX-SECBINFHSA-N -2 3 328.394 0.877 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nnn[n-]3)c2)CCCC1 ZINC000826379849 588036248 /nfs/dbraw/zinc/03/62/48/588036248.db2.gz DZJCUNLBWONPKS-UHFFFAOYSA-N -2 3 349.376 0.338 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nn[n-]n3)c2)CCCC1 ZINC000826379849 588036250 /nfs/dbraw/zinc/03/62/50/588036250.db2.gz DZJCUNLBWONPKS-UHFFFAOYSA-N -2 3 349.376 0.338 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)[nH]2)c1 ZINC000826387397 588037860 /nfs/dbraw/zinc/03/78/60/588037860.db2.gz SSWHGVGZBFCOFX-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)[nH]2)c1 ZINC000826387397 588037862 /nfs/dbraw/zinc/03/78/62/588037862.db2.gz SSWHGVGZBFCOFX-UHFFFAOYSA-N -2 3 343.328 0.185 20 30 ECEDHL CC[C@H](C(=O)[O-])N(C)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000846714310 589220080 /nfs/dbraw/zinc/22/00/80/589220080.db2.gz LXISWEXJFGIHJN-SNVBAGLBSA-N -2 3 339.373 0.047 20 30 ECEDHL C#CCO[N-]C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000855602918 589638555 /nfs/dbraw/zinc/63/85/55/589638555.db2.gz FYCZYKYOZGETTI-ZDUSSCGKSA-N -2 3 349.412 0.821 20 30 ECEDHL COC(=O)CC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000275270890 263576772 /nfs/dbraw/zinc/57/67/72/263576772.db2.gz NGFFQFIDLKRMKF-JTQLQIEISA-N -2 3 344.320 0.382 20 30 ECEDHL C=CC[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-] ZINC000274874168 436885325 /nfs/dbraw/zinc/88/53/25/436885325.db2.gz BHPGCFWOTSSWJB-VIFPVBQESA-N -2 3 330.318 0.911 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)c(F)c1)C(=O)[O-] ZINC000277950829 437267908 /nfs/dbraw/zinc/26/79/08/437267908.db2.gz HEEYICXUHCLBCG-GFCCVEGCSA-N -2 3 343.332 0.757 20 30 ECEDHL Cn1cc(C[C@H]([N-]S(=O)(=O)c2ccsc2C#N)C(=O)[O-])cn1 ZINC000593258235 439358179 /nfs/dbraw/zinc/35/81/79/439358179.db2.gz MDJDIYUQEWYEJE-VIFPVBQESA-N -2 3 340.386 0.327 20 30 ECEDHL C#CC[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F ZINC000491485081 439391824 /nfs/dbraw/zinc/39/18/24/439391824.db2.gz MVKPLJRSHKCDQZ-UHFFFAOYSA-N -2 3 334.394 0.889 20 30 ECEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cn(CC(C)C)cn1)C(=O)[O-] ZINC000583562987 439479328 /nfs/dbraw/zinc/47/93/28/439479328.db2.gz WIUYIFRPMOUWDQ-NSHDSACASA-N -2 3 331.394 0.473 20 30 ECEDHL C[C@@](C[N-]S(=O)(=O)c1ccc(C#N)s1)(CC(=O)[O-])C(=O)[O-] ZINC000574022821 439680196 /nfs/dbraw/zinc/68/01/96/439680196.db2.gz YDQQQRFMUGNRSQ-NSHDSACASA-N -3 3 332.359 0.464 20 30 ECEDHL C=C(C)C[C@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000630326385 440880040 /nfs/dbraw/zinc/88/00/40/440880040.db2.gz PFKCARACPFEEDI-ZJUUUORDSA-N -2 3 346.430 0.951 20 30 ECEDHL N#Cc1cncc(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(F)(F)F)c1 ZINC000573412490 322761502 /nfs/dbraw/zinc/76/15/02/322761502.db2.gz KXPOZEHDGVAUTM-QMMMGPOBSA-N -2 3 337.279 0.885 20 30 ECEDHL CCN(CC(=O)[O-])C(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000737069955 578476597 /nfs/dbraw/zinc/47/65/97/578476597.db2.gz CNIXWMRWHOSIBT-UHFFFAOYSA-N -2 3 339.373 0.048 20 30 ECEDHL COc1c([O-])c(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ccc1[N+](=O)[O-] ZINC000773054402 579219036 /nfs/dbraw/zinc/21/90/36/579219036.db2.gz QCMBXDXMRLSODI-UHFFFAOYSA-N -2 3 345.275 0.500 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C1CC1 ZINC000776576218 579284578 /nfs/dbraw/zinc/28/45/78/579284578.db2.gz WWJLYDQYGMPWGL-JTQLQIEISA-N -2 3 339.329 0.998 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)C(=O)[O-])ccc1F ZINC000738492787 579633934 /nfs/dbraw/zinc/63/39/34/579633934.db2.gz YZPJSPQDAHNRJG-MRVPVSSYSA-N -2 3 330.337 0.493 20 30 ECEDHL C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F)[C@H]1CCCO1 ZINC000906935002 586995858 /nfs/dbraw/zinc/99/58/58/586995858.db2.gz QTMUTONPCHRIKC-VXGBXAGGSA-N -2 3 327.333 0.983 20 30 ECEDHL O=C(CCn1c(=O)c2ccccc2[n-]c1=S)N[C@@H]1CCN([O-])C1=O ZINC000816690880 587319515 /nfs/dbraw/zinc/31/95/15/587319515.db2.gz FQVIRTOEDDNRNB-LLVKDONJSA-N -2 3 348.384 0.182 20 30 ECEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000819842761 587493182 /nfs/dbraw/zinc/49/31/82/587493182.db2.gz SHWJDGOIISUOPK-LBPRGKRZSA-N -2 3 345.402 0.147 20 30 ECEDHL CCS(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820470965 587535456 /nfs/dbraw/zinc/53/54/56/587535456.db2.gz JVUHYZAWRCPING-GFCCVEGCSA-N -2 3 341.389 0.558 20 30 ECEDHL Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2ccc(C#N)cc2F)n1 ZINC000822623451 587670402 /nfs/dbraw/zinc/67/04/02/587670402.db2.gz XNEIELGLRWGFTM-UHFFFAOYSA-N -2 3 348.323 0.412 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1-c1nnn[n-]1 ZINC000826322151 588024698 /nfs/dbraw/zinc/02/46/98/588024698.db2.gz AKUAWZANLQOPTE-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL COC[C@@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccc(F)cc1C#N ZINC000833721977 588562907 /nfs/dbraw/zinc/56/29/07/588562907.db2.gz IPPYLOSPFPOLMA-CYBMUJFWSA-N -2 3 330.337 0.855 20 30 ECEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1cnc(NC(C)=O)s1)C(=O)[O-] ZINC000844785769 589121150 /nfs/dbraw/zinc/12/11/50/589121150.db2.gz MWNGVAROTPZIGH-MRVPVSSYSA-N -2 3 333.391 0.799 20 30 ECEDHL Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848139202 589280532 /nfs/dbraw/zinc/28/05/32/589280532.db2.gz SLCFWHRHEKSFTA-LLVKDONJSA-N -2 3 333.348 0.091 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000290744776 266285243 /nfs/dbraw/zinc/28/52/43/266285243.db2.gz XNCSOGFPKUTFBH-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL CCC[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000548560357 302309657 /nfs/dbraw/zinc/30/96/57/302309657.db2.gz WNKOJNRHSPHOQY-JQWIXIFHSA-N -2 3 330.337 0.590 20 30 ECEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)n1 ZINC000344331146 437751947 /nfs/dbraw/zinc/75/19/47/437751947.db2.gz AMEFURQQLJMBEG-UHFFFAOYSA-N -2 3 345.340 0.481 20 30 ECEDHL C[C@H](CC#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000342980536 438097229 /nfs/dbraw/zinc/09/72/29/438097229.db2.gz UPHUBFORIQIGGQ-MRVPVSSYSA-N -2 3 335.382 0.778 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000387957949 438424768 /nfs/dbraw/zinc/42/47/68/438424768.db2.gz YBNIWWOWTPTKMN-VIFPVBQESA-N -3 3 346.748 0.808 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1CC)C(=O)[O-] ZINC000542861761 439559236 /nfs/dbraw/zinc/55/92/36/439559236.db2.gz VYFJPTBLAQSQRB-SECBINFHSA-N -2 3 343.357 0.774 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1CC)C(=O)[O-] ZINC000542861762 439560486 /nfs/dbraw/zinc/56/04/86/439560486.db2.gz VYFJPTBLAQSQRB-VIFPVBQESA-N -2 3 343.357 0.774 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H]2CCOC2)c(Cl)c1 ZINC000547879963 322141664 /nfs/dbraw/zinc/14/16/64/322141664.db2.gz MWJPUVSHZIGISB-JOYOIKCWSA-N -2 3 344.776 0.980 20 30 ECEDHL COc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cc([N+](=O)[O-])c1[O-] ZINC000731155029 578310905 /nfs/dbraw/zinc/31/09/05/578310905.db2.gz OLWIDNWSTJAYGE-UHFFFAOYSA-N -2 3 345.275 0.500 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1ccccc1-c1nnn[n-]1 ZINC000735437537 578384426 /nfs/dbraw/zinc/38/44/26/578384426.db2.gz LHLPFXXMVBKJNG-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL C=CCOCC(=O)[N-]S(=O)(=O)Cc1ccccc1-c1nn[n-]n1 ZINC000735437537 578384427 /nfs/dbraw/zinc/38/44/27/578384427.db2.gz LHLPFXXMVBKJNG-UHFFFAOYSA-N -2 3 337.361 0.015 20 30 ECEDHL C[C@H](CC[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)NC(=O)[O-] ZINC000824803605 587894606 /nfs/dbraw/zinc/89/46/06/587894606.db2.gz SEPLYWDJRNQTHP-MRVPVSSYSA-N -2 3 342.333 0.791 20 30 ECEDHL COCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)cc1C ZINC000826160053 588002592 /nfs/dbraw/zinc/00/25/92/588002592.db2.gz DABYAIYKMJAZPV-GFCCVEGCSA-N -2 3 328.332 0.260 20 30 ECEDHL COCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826160053 588002594 /nfs/dbraw/zinc/00/25/94/588002594.db2.gz DABYAIYKMJAZPV-GFCCVEGCSA-N -2 3 328.332 0.260 20 30 ECEDHL C=CCOC[C@@H]([N-]S(=O)(=O)c1cccc2nonc21)C(=O)[O-] ZINC000830148495 588362609 /nfs/dbraw/zinc/36/26/09/588362609.db2.gz ZIMCZINAVUMEMY-SECBINFHSA-N -2 3 327.318 0.157 20 30 ECEDHL CC(=NNC1=NC(=O)C(=O)[N-]1)c1cnc2sc(C(=O)[O-])c(C)c2c1 ZINC000833386647 588537551 /nfs/dbraw/zinc/53/75/51/588537551.db2.gz OWKPDKZKCHWIHG-UHFFFAOYSA-N -2 3 345.340 0.629 20 30 ECEDHL C=C(C)CO[N-]C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000846538531 589211237 /nfs/dbraw/zinc/21/12/37/589211237.db2.gz VAUUZLIIGPOOCQ-UHFFFAOYSA-N -2 3 336.392 0.884 20 30 ECEDHL COCC[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000275029862 263541963 /nfs/dbraw/zinc/54/19/63/263541963.db2.gz FQESUDYAMMVTNI-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])c1 ZINC000275102398 436922842 /nfs/dbraw/zinc/92/28/42/436922842.db2.gz QUVWACVHWMACTC-VIFPVBQESA-N -2 3 345.764 0.209 20 30 ECEDHL C=C[C@H](CO)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000349805132 438181661 /nfs/dbraw/zinc/18/16/61/438181661.db2.gz WLJNXGGOMKUDJM-MRVPVSSYSA-N -2 3 338.382 0.022 20 30 ECEDHL Cc1oc(C#N)cc1C(=O)[N-]c1nnc([N-]S(C)(=O)=O)s1 ZINC000436137612 438400334 /nfs/dbraw/zinc/40/03/34/438400334.db2.gz VRXDUXHRPGPUSU-UHFFFAOYSA-N -2 3 327.347 0.935 20 30 ECEDHL CO[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC(=O)[O-] ZINC000530436134 439501019 /nfs/dbraw/zinc/50/10/19/439501019.db2.gz HUZLETNOHMXDFD-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL O=C(NCC#CCNC(=O)c1ncccc1[O-])c1ncccc1[O-] ZINC000681536405 549270092 /nfs/dbraw/zinc/27/00/92/549270092.db2.gz DLLPDSYBAOQKBH-UHFFFAOYSA-N -2 3 326.312 0.051 20 30 ECEDHL CC(=O)Nc1ccc([O-])c(C(C)=NNc2nc3[nH][n-]cc-3c(=O)n2)c1 ZINC000731157853 578310981 /nfs/dbraw/zinc/31/09/81/578310981.db2.gz SGRGGBRVYOMIAD-UHFFFAOYSA-N -2 3 341.331 0.932 20 30 ECEDHL CCC(=O)C[C@H]([N-]S(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-] ZINC000776589669 579285143 /nfs/dbraw/zinc/28/51/43/579285143.db2.gz OOPVDWBXKVEZCZ-NSHDSACASA-N -2 3 328.321 0.798 20 30 ECEDHL CCOC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000811673810 587223341 /nfs/dbraw/zinc/22/33/41/587223341.db2.gz PKBWPOXJAIEPPH-JTQLQIEISA-N -2 3 332.765 0.980 20 30 ECEDHL CCOC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000812449548 587237426 /nfs/dbraw/zinc/23/74/26/587237426.db2.gz PKBWPOXJAIEPPH-SNVBAGLBSA-N -2 3 332.765 0.980 20 30 ECEDHL CCS(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H]1CCN([O-])C1=O ZINC000820173786 587514658 /nfs/dbraw/zinc/51/46/58/587514658.db2.gz CSIJHCHOTNYATN-LLVKDONJSA-N -2 3 327.362 0.168 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1cc(-c2nnn[n-]2)cs1 ZINC000824059501 587851965 /nfs/dbraw/zinc/85/19/65/587851965.db2.gz YPANMYCUQIGDJS-UHFFFAOYSA-N -2 3 340.390 0.538 20 30 ECEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1cc(-c2nn[n-]n2)cs1 ZINC000824059501 587851967 /nfs/dbraw/zinc/85/19/67/587851967.db2.gz YPANMYCUQIGDJS-UHFFFAOYSA-N -2 3 340.390 0.538 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)c1cc(-c2nnn[n-]2)cs1 ZINC000826381703 588036652 /nfs/dbraw/zinc/03/66/52/588036652.db2.gz VVLLGWIWAWUDPH-UHFFFAOYSA-N -2 3 326.363 0.292 20 30 ECEDHL N#CCCCS(=O)(=O)[N-]C(=O)c1cc(-c2nn[n-]n2)cs1 ZINC000826381703 588036654 /nfs/dbraw/zinc/03/66/54/588036654.db2.gz VVLLGWIWAWUDPH-UHFFFAOYSA-N -2 3 326.363 0.292 20 30 ECEDHL C=CCC[C@H](NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000262909792 254511349 /nfs/dbraw/zinc/51/13/49/254511349.db2.gz NCWNOLAACRNFLK-YVEFUNNKSA-N -2 3 345.355 0.890 20 30 ECEDHL COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000297249894 265134798 /nfs/dbraw/zinc/13/47/98/265134798.db2.gz QPGYFLIEOPAOHS-SECBINFHSA-N -2 3 346.748 0.506 20 30 ECEDHL CC(C)[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000340449019 265904167 /nfs/dbraw/zinc/90/41/67/265904167.db2.gz MNTWSYZAUPGZCD-NSHDSACASA-N -2 3 327.318 0.854 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000045580517 436372014 /nfs/dbraw/zinc/37/20/14/436372014.db2.gz CWWYAVHOFLZCTL-UHFFFAOYSA-N -2 3 335.327 0.901 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])c1 ZINC000275102395 436923436 /nfs/dbraw/zinc/92/34/36/436923436.db2.gz QUVWACVHWMACTC-SECBINFHSA-N -2 3 345.764 0.209 20 30 ECEDHL C=CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-] ZINC000274886274 436887439 /nfs/dbraw/zinc/88/74/39/436887439.db2.gz DYAXSQQELFRNKK-SECBINFHSA-N -2 3 330.318 0.911 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000274997837 436907788 /nfs/dbraw/zinc/90/77/88/436907788.db2.gz AGGNJPVRDDMBCH-VIFPVBQESA-N -3 3 346.748 0.808 20 30 ECEDHL C=CCC[C@@H](NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000262909790 436943855 /nfs/dbraw/zinc/94/38/55/436943855.db2.gz NCWNOLAACRNFLK-SJKOYZFVSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](C)C(=O)[O-])ccc1F ZINC000268911173 437438944 /nfs/dbraw/zinc/43/89/44/437438944.db2.gz VZWQOMUQMJWMNY-SECBINFHSA-N -2 3 344.364 0.741 20 30 ECEDHL C[C@@]1(C[C@H]2CCCN2C(=O)c2cc([O-])cc(C#N)c2)NC(=O)[N-]C1=O ZINC000588001407 438813943 /nfs/dbraw/zinc/81/39/43/438813943.db2.gz HYKGZFSKKXDSSL-PXAZEXFGSA-N -2 3 342.355 0.857 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CN2CCCCC2)C(=O)[O-])s1 ZINC000567211606 439124731 /nfs/dbraw/zinc/12/47/31/439124731.db2.gz QBNWKACOTRKWHZ-LLVKDONJSA-N -2 3 343.430 0.837 20 30 ECEDHL COc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c([N+](=O)[O-])cc1[O-] ZINC000731154990 578310815 /nfs/dbraw/zinc/31/08/15/578310815.db2.gz MRSLWXAGFYYUFV-UHFFFAOYSA-N -2 3 345.275 0.500 20 30 ECEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])C1CC1 ZINC000776576220 579284555 /nfs/dbraw/zinc/28/45/55/579284555.db2.gz WWJLYDQYGMPWGL-SNVBAGLBSA-N -2 3 339.329 0.998 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1n[nH]c(CC(=O)[O-])n1 ZINC000738230334 579612997 /nfs/dbraw/zinc/61/29/97/579612997.db2.gz PXBLNYKJLLDGIU-UHFFFAOYSA-N -2 3 344.331 0.592 20 30 ECEDHL N#Cc1ccc(NCC[N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)nc1 ZINC000739120800 579667308 /nfs/dbraw/zinc/66/73/08/579667308.db2.gz DXYLGBRMAHXZNC-UHFFFAOYSA-N -2 3 336.329 0.635 20 30 ECEDHL C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F)[C@@H]1CCCO1 ZINC000906934999 586995432 /nfs/dbraw/zinc/99/54/32/586995432.db2.gz QTMUTONPCHRIKC-NEPJUHHUSA-N -2 3 327.333 0.983 20 30 ECEDHL O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)[N-]Oc1ccccc1 ZINC000820044240 587505337 /nfs/dbraw/zinc/50/53/37/587505337.db2.gz YVSDSHQCPRRRAA-UHFFFAOYSA-N -2 3 331.353 0.835 20 30 ECEDHL C[C@H](CC#N)[N-]S(=O)(=O)c1c(F)cc(-c2nnn[n-]2)cc1F ZINC000820220541 587517454 /nfs/dbraw/zinc/51/74/54/587517454.db2.gz WIIZMLLMGDWEDS-ZCFIWIBFSA-N -2 3 328.304 0.725 20 30 ECEDHL C[C@H](CC#N)[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000820220541 587517455 /nfs/dbraw/zinc/51/74/55/587517455.db2.gz WIIZMLLMGDWEDS-ZCFIWIBFSA-N -2 3 328.304 0.725 20 30 ECEDHL C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@@](C)(C#N)CC(=O)[O-])s1 ZINC000820646172 587547505 /nfs/dbraw/zinc/54/75/05/587547505.db2.gz YMOFBDOAYZMPFP-GFCCVEGCSA-N -2 3 345.402 0.277 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000823931842 587844875 /nfs/dbraw/zinc/84/48/75/587844875.db2.gz HKVOUCQDHCVCKR-SECBINFHSA-N -2 3 337.361 0.266 20 30 ECEDHL C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000823931842 587844877 /nfs/dbraw/zinc/84/48/77/587844877.db2.gz HKVOUCQDHCVCKR-SECBINFHSA-N -2 3 337.361 0.266 20 30 ECEDHL Cc1[nH]nc([N-]S(=O)(=O)c2ccc(C#N)cc2C)c1-c1nnn[n-]1 ZINC000826257057 588017491 /nfs/dbraw/zinc/01/74/91/588017491.db2.gz LURNXOZBWYIYFC-UHFFFAOYSA-N -2 3 344.360 0.879 20 30 ECEDHL Cc1onc(CC(=O)Nc2cc(-c3nn[n-]n3)ccc2[O-])c1C#N ZINC000826348478 588032138 /nfs/dbraw/zinc/03/21/38/588032138.db2.gz OEUIMXARLZFBIX-UHFFFAOYSA-N -2 3 325.288 0.922 20 30 ECEDHL O=C([O-])Cn1cc(C=CC(=O)c2ccc(-c3nnn[n-]3)s2)nn1 ZINC000826461044 588053806 /nfs/dbraw/zinc/05/38/06/588053806.db2.gz CSIGOVXAOOTIFI-UPHRSURJSA-N -2 3 331.317 0.500 20 30 ECEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-] ZINC000548200288 302289057 /nfs/dbraw/zinc/28/90/57/302289057.db2.gz LVTOJDQQZJYCRE-QMMMGPOBSA-N -3 3 332.721 0.418 20 30 ECEDHL CC(C)(C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000548554250 302309289 /nfs/dbraw/zinc/30/92/89/302309289.db2.gz HRLBPEFJYOZUPT-UHFFFAOYSA-N -2 3 327.318 0.856 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-])c(Cl)c1 ZINC000126096311 436782538 /nfs/dbraw/zinc/78/25/38/436782538.db2.gz BRIMWFDTRLHREV-QMMMGPOBSA-N -3 3 332.721 0.418 20 30 ECEDHL Cc1cnn(C[C@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])c1 ZINC000515411505 438866449 /nfs/dbraw/zinc/86/64/49/438866449.db2.gz VEVXGRPMBJJPII-JTQLQIEISA-N -2 3 340.386 0.556 20 30 ECEDHL Cc1cc(=O)n2[n-]c([N-]S(=O)(=O)c3ccc(C#N)cc3F)nc2n1 ZINC000531138081 439507324 /nfs/dbraw/zinc/50/73/24/439507324.db2.gz HHQSTEDCSHFXRY-UHFFFAOYSA-N -2 3 348.319 0.538 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)[O-])ccc1F ZINC000737532724 578504204 /nfs/dbraw/zinc/50/42/04/578504204.db2.gz UCWPPLKJUPFJLR-MRVPVSSYSA-N -2 3 331.321 0.920 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000787934705 578822457 /nfs/dbraw/zinc/82/24/57/578822457.db2.gz PHROBOOYVHWOCZ-SNVBAGLBSA-N -2 3 330.749 0.922 20 30 ECEDHL Cc1nn2c(C=NN=c3nc4[nH][n-]cc-4c([O-])n3)c(C)nc2s1 ZINC000765575659 579069041 /nfs/dbraw/zinc/06/90/41/579069041.db2.gz HSBYHYREQGRAEZ-UHFFFAOYSA-N -2 3 329.349 0.599 20 30 ECEDHL C[C@@H](C(=O)[O-])N(C)C(=O)CC/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000817750154 587382895 /nfs/dbraw/zinc/38/28/95/587382895.db2.gz DBFVXTRUEXZXBP-VIFPVBQESA-N -2 3 339.373 0.047 20 30 ECEDHL C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1CCCCCC1 ZINC000819877258 587494359 /nfs/dbraw/zinc/49/43/59/587494359.db2.gz RWLYZMYQVPBCDF-SECBINFHSA-N -2 3 329.368 0.664 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cn2)cn1 ZINC000822833853 587682809 /nfs/dbraw/zinc/68/28/09/587682809.db2.gz XTTYGSDZKGDZEF-UHFFFAOYSA-N -2 3 328.317 0.329 20 30 ECEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cn2)cn1 ZINC000822833853 587682811 /nfs/dbraw/zinc/68/28/11/587682811.db2.gz XTTYGSDZKGDZEF-UHFFFAOYSA-N -2 3 328.317 0.329 20 30 ECEDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1n[nH]cc1C#N ZINC000826255998 588017002 /nfs/dbraw/zinc/01/70/02/588017002.db2.gz QVXJUVPYYCJVGK-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL Cc1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1n[nH]cc1C#N ZINC000826255998 588017004 /nfs/dbraw/zinc/01/70/04/588017004.db2.gz QVXJUVPYYCJVGK-UHFFFAOYSA-N -2 3 330.333 0.571 20 30 ECEDHL CC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000863408930 590011451 /nfs/dbraw/zinc/01/14/51/590011451.db2.gz UVVVIGGRZSXGNY-SNVBAGLBSA-N -2 3 330.749 0.922 20 30 ECEDHL Cn1cc([C@@H]([N-]S(=O)(=O)c2ccc(C#N)s2)C(=O)[O-])cn1 ZINC000230326291 263171293 /nfs/dbraw/zinc/17/12/93/263171293.db2.gz BKEPEFHDFPAMIF-SNVBAGLBSA-N -2 3 326.359 0.457 20 30 ECEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000274932010 436896051 /nfs/dbraw/zinc/89/60/51/436896051.db2.gz DLLWEPYRVYINJS-QMMMGPOBSA-N -3 3 346.748 0.665 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)[O-] ZINC000275008015 436909117 /nfs/dbraw/zinc/90/91/17/436909117.db2.gz MWBFUOOKYUAPTG-JTQLQIEISA-N -2 3 329.330 0.520 20 30 ECEDHL Cc1ncc(S(=O)(=O)[N-][C@H](CC(F)(F)F)C(=O)[O-])cc1C#N ZINC000390488321 438432302 /nfs/dbraw/zinc/43/23/02/438432302.db2.gz HGOVQIBASYNXDT-SECBINFHSA-N -2 3 337.279 0.946 20 30 ECEDHL N#CC1(CS(=O)(=O)[N-][C@H](CC2CCCCC2)[C@H](O)C(=O)[O-])CC1 ZINC000549935515 438736510 /nfs/dbraw/zinc/73/65/10/438736510.db2.gz DOPKMKCFFBPLAF-OLZOCXBDSA-N -2 3 344.433 0.994 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1ccc(C(=O)OC)cc1F)C(=O)[O-] ZINC000575159574 438740030 /nfs/dbraw/zinc/74/00/30/438740030.db2.gz BAXJTDTVZPWGDI-NSHDSACASA-N -2 3 343.332 0.757 20 30 ECEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1n[n-]c(=O)o1 ZINC000588849547 438842893 /nfs/dbraw/zinc/84/28/93/438842893.db2.gz VDGOHKYTWGWMSG-UHFFFAOYSA-N -2 3 331.332 0.956 20 30 ECEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)cs1)C(=O)[O-] ZINC000541002600 439550912 /nfs/dbraw/zinc/55/09/12/439550912.db2.gz YWTRAUWCCJGFSJ-VIFPVBQESA-N -2 3 331.371 0.680 20 30 ECEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C)C(=O)[O-] ZINC000650412576 440634116 /nfs/dbraw/zinc/63/41/16/440634116.db2.gz NTOLPRVMGHXSIO-SNVBAGLBSA-N -2 3 342.373 0.435 20 30 ECEDHL C=C(C)C[C@H](NC(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000630326200 440880467 /nfs/dbraw/zinc/88/04/67/440880467.db2.gz OCAUBAPADAPIOT-SJCJKPOMSA-N -2 3 345.355 0.890 20 30 ECEDHL C=CCN(CC(=O)[O-])C(=O)NCc1ccc(S(=O)(=O)[N-]C)s1 ZINC000797705608 578634923 /nfs/dbraw/zinc/63/49/23/578634923.db2.gz QZOSMBIJSVPNFK-UHFFFAOYSA-N -2 3 347.418 0.438 20 30 ECEDHL N#CCN1CCC([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)CC1 ZINC000739086155 579665897 /nfs/dbraw/zinc/66/58/97/579665897.db2.gz PLQSVXGQILYLNK-UHFFFAOYSA-N -2 3 341.364 0.790 20 30 ECEDHL CSc1[n-]c(=O)c(C(=O)N(CCN(C)C)CC(=O)[O-])cc1C#N ZINC000740022110 579727469 /nfs/dbraw/zinc/72/74/69/579727469.db2.gz PSBBMGGATWBYBZ-UHFFFAOYSA-N -2 3 338.389 0.469 20 30 ECEDHL Cc1nnc(NN=Cc2c[nH]c3ccc(-c4nnn[n-]4)cc23)[n-]c1=O ZINC000822515156 587663678 /nfs/dbraw/zinc/66/36/78/587663678.db2.gz LLHUJUANQMEQJD-UHFFFAOYSA-N -2 3 336.319 0.993 20 30 ECEDHL Cc1nnc(NN=Cc2c[nH]c3ccc(-c4nn[n-]n4)cc23)[n-]c1=O ZINC000822515156 587663681 /nfs/dbraw/zinc/66/36/81/587663681.db2.gz LLHUJUANQMEQJD-UHFFFAOYSA-N -2 3 336.319 0.993 20 30 ECEDHL C=CC[N-]S(=O)(=O)c1ccc(CC(=O)[N-]OCCCOC)s1 ZINC000822913854 587690472 /nfs/dbraw/zinc/69/04/72/587690472.db2.gz NZWRISZQQYZPIH-UHFFFAOYSA-N -2 3 348.446 0.839 20 30 ECEDHL C#CCOCC[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC000833366349 588536719 /nfs/dbraw/zinc/53/67/19/588536719.db2.gz RZTMHTNQEQNBNV-UHFFFAOYSA-N -2 3 347.370 0.161 20 30 ECEDHL C=CCC[C@H]([N-]S(=O)(=O)c1coc(C(=O)N(C)C)c1C)C(=O)[O-] ZINC000844784567 589120852 /nfs/dbraw/zinc/12/08/52/589120852.db2.gz GIWAEFPQVCCXTQ-JTQLQIEISA-N -2 3 344.389 0.988 20 30 ECEDHL COc1cccc(S([O-])=CC(=O)N[C@@H]2CCCN([O-])C2=O)c1 ZINC000848130681 589278631 /nfs/dbraw/zinc/27/86/31/589278631.db2.gz OUGGJYNNFJUWCN-VERVWZFWSA-N -2 3 326.374 0.299 20 30 ECEDHL