smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCc1nc(C)c(C([O-])=C(C#N)c2nc(C(C)C)cs2)s1 ZINC000453702400 1032074696 /nfs/dbraw/zinc/07/46/96/1032074696.db2.gz XYMRNVVRJTWAGD-NSHDSACASA-N -1 0 349.481 4.058 20 30 EIEDRM C[C@@H]1Cc2cccc(C([O-])=C(C#N)c3ncc(C(C)(C)C)s3)c2O1 ZINC000453777827 1032131234 /nfs/dbraw/zinc/13/12/34/1032131234.db2.gz JDTQAKPZYNSUBJ-RISCZKNCSA-N -1 0 340.448 4.254 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2cc(Cl)cc([N+](=O)[O-])c2)n1 ZINC000177746541 1032503560 /nfs/dbraw/zinc/50/35/60/1032503560.db2.gz GWIUOFQHQWIZLK-GFCCVEGCSA-N -1 0 349.799 4.318 20 30 EIEDRM CC1(C)Cc2cccc(C([O-])=C(C#N)c3nc4ccccc4s3)c2O1 ZINC000654968801 1019065648 /nfs/dbraw/zinc/06/56/48/1019065648.db2.gz LWZAEYDIXGVXIR-AWEZNQCLSA-N -1 0 348.427 4.500 20 30 EIEDRM O=C(CCC1CCCCC1)[N-]S(=O)(=O)c1ccccc1Cl ZINC000048576198 1021091957 /nfs/dbraw/zinc/09/19/57/1021091957.db2.gz NZMNAGACMDYRME-UHFFFAOYSA-N -1 0 329.849 4.346 20 30 EIEDRM N#CC(=C([O-])c1ccc(C#N)c(Cl)c1)c1ccc(C(F)(F)F)cn1 ZINC000123740857 1021440439 /nfs/dbraw/zinc/44/04/39/1021440439.db2.gz WWMMZZGODIQZGV-GFCCVEGCSA-N -1 0 349.699 4.116 20 30 EIEDRM CSc1ccc2c(c1)CC/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000748146222 1021635187 /nfs/dbraw/zinc/63/51/87/1021635187.db2.gz FZCMELUWILIHPW-MDWZMJQESA-N -1 0 341.388 4.235 20 30 EIEDRM CC(C)c1ncc(C([O-])=C(C#N)c2nc3ccccc3s2)s1 ZINC000448321922 1021643817 /nfs/dbraw/zinc/64/38/17/1021643817.db2.gz PSDAFEUPUXCXGL-JTQLQIEISA-N -1 0 327.434 4.366 20 30 EIEDRM C[C@@H]1CCc2sc(NC(=O)CC(C)(C)CC(=O)[O-])c(C#N)c2[C@@H]1C ZINC000414070694 1021793324 /nfs/dbraw/zinc/79/33/24/1021793324.db2.gz COTJGNNGHXTQQB-GHMZBOCLSA-N -1 0 348.468 4.135 20 30 EIEDRM Cc1c[nH]cc1C([O-])=C(C#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000613405048 1021954461 /nfs/dbraw/zinc/95/44/61/1021954461.db2.gz UEVGSJZKIDNATJ-JTQLQIEISA-N -1 0 349.337 4.442 20 30 EIEDRM CC[C@H](C)Oc1ccc(C([O-])=C(C#N)c2nc3ccccc3o2)cc1 ZINC000175122855 1022251472 /nfs/dbraw/zinc/25/14/72/1022251472.db2.gz CDNXYHMKGAIPPW-BBRMVZONSA-N -1 0 334.375 4.495 20 30 EIEDRM Cc1cscc1C([O-])=C(C#N)c1nc(-c2ccncc2)cs1 ZINC000175133723 1022259786 /nfs/dbraw/zinc/25/97/86/1022259786.db2.gz UQNBHZNXHKVPRQ-LBPRGKRZSA-N -1 0 325.418 4.065 20 30 EIEDRM CSc1ccsc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000107408167 1022619730 /nfs/dbraw/zinc/61/97/30/1022619730.db2.gz SPPMQUGANNOCAB-SECBINFHSA-N -1 0 342.367 4.374 20 30 EIEDRM COCC[C@H](Cc1cccc(-c2ccc(C#N)c(Cl)c2)c1)C(=O)[O-] ZINC000580904039 1022670920 /nfs/dbraw/zinc/67/09/20/1022670920.db2.gz ZKABMDHQTDBBDP-MRXNPFEDSA-N -1 0 343.810 4.158 20 30 EIEDRM N#CC(=C([O-])c1cc(F)cc(C(F)(F)F)c1)c1nc2ccccc2o1 ZINC000176733901 1022812936 /nfs/dbraw/zinc/81/29/36/1022812936.db2.gz SMGBTHZOADAIJT-LBPRGKRZSA-N -1 0 348.255 4.476 20 30 EIEDRM O=C([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C1CCCCC1 ZINC000042233327 1022899953 /nfs/dbraw/zinc/89/99/53/1022899953.db2.gz XRDVRAHBQOUCSZ-UHFFFAOYSA-N -1 0 336.240 4.219 20 30 EIEDRM CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc3c(s2)CCC3)s1 ZINC000430580723 1023099881 /nfs/dbraw/zinc/09/98/81/1023099881.db2.gz FMFHTVURAYJGQY-NSHDSACASA-N -1 0 330.478 4.481 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2cc(C(F)(F)F)ccn2)n1 ZINC000892800724 1023410791 /nfs/dbraw/zinc/41/07/91/1023410791.db2.gz FHWPFYAPVGTDMV-SNVBAGLBSA-N -1 0 339.342 4.170 20 30 EIEDRM Cc1nc(C(C)(C)C)sc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000146847046 1023568143 /nfs/dbraw/zinc/56/81/43/1023568143.db2.gz FGYIECDCRGPKKP-NSHDSACASA-N -1 0 338.436 4.115 20 30 EIEDRM N#Cc1cccc(Oc2ccc(NC(=O)c3cccc(F)c3[O-])cc2)c1 ZINC001125980191 1024000059 /nfs/dbraw/zinc/00/00/59/1024000059.db2.gz RQIFXSAFKSRYTC-UHFFFAOYSA-N -1 0 348.333 4.448 20 30 EIEDRM C[C@@H](CC#N)Sc1ccccc1NC(=O)c1c([O-])cccc1F ZINC000185727877 1025007135 /nfs/dbraw/zinc/00/71/35/1025007135.db2.gz SDBSVNRZHVYJJA-NSHDSACASA-N -1 0 330.384 4.178 20 30 EIEDRM O=C(/C=C\c1c(Cl)nc2sccn12)c1ccc([O-])c(Cl)c1 ZINC000588480257 1025155722 /nfs/dbraw/zinc/15/57/22/1025155722.db2.gz IIPLSTMJBGMHEF-RQOWECAXSA-N -1 0 339.203 4.304 20 30 EIEDRM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000105261605 1025289525 /nfs/dbraw/zinc/28/95/25/1025289525.db2.gz KGUWUNCJWIZNGZ-HXUWFJFHSA-N -1 0 346.430 4.125 20 30 EIEDRM O=C(/C=C/c1cc(Br)cs1)c1ccc([O-])c(F)c1 ZINC000728438141 1025470327 /nfs/dbraw/zinc/47/03/27/1025470327.db2.gz BBYYFKASFNCWKA-DUXPYHPUSA-N -1 0 327.174 4.251 20 30 EIEDRM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc(OCc3cccnc3)cc2)c1 ZINC000728437818 1025488226 /nfs/dbraw/zinc/48/82/26/1025488226.db2.gz JPXHGTWPEVCICO-UHFFFAOYSA-N -1 0 349.346 4.025 20 30 EIEDRM N#Cc1ccc([N-]S(=O)(=O)c2csc3ccccc32)cc1Cl ZINC000506813492 1025807974 /nfs/dbraw/zinc/80/79/74/1025807974.db2.gz GNLMQWOOZXSXBN-UHFFFAOYSA-N -1 0 348.836 4.227 20 30 EIEDRM N#CC(=C([O-])c1ncccc1C(F)(F)F)c1nc2ccccc2s1 ZINC000342391101 1026070828 /nfs/dbraw/zinc/07/08/28/1026070828.db2.gz FOXIGIGCFQDVGQ-SECBINFHSA-N -1 0 347.321 4.200 20 30 EIEDRM Cc1nc(CC2CC2)oc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000582158511 1026271612 /nfs/dbraw/zinc/27/16/12/1026271612.db2.gz INRBDBKUMZWHKE-LBPRGKRZSA-N -1 0 343.452 4.180 20 30 EIEDRM Cc1coc(C)c1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000342460006 1026352774 /nfs/dbraw/zinc/35/27/74/1026352774.db2.gz CUGJRFMJOIJLBG-NSHDSACASA-N -1 0 329.306 4.131 20 30 EIEDRM N#CC(=C([O-])c1ccc2c(c1)CCCC2=O)c1nc2ccccc2s1 ZINC000344584446 1026470035 /nfs/dbraw/zinc/47/00/35/1026470035.db2.gz ASJLMIPFFZMVDY-HNNXBMFYSA-N -1 0 346.411 4.305 20 30 EIEDRM Cc1nc2c(cccc2C([O-])=C(C#N)c2nc(C(C)C)cs2)o1 ZINC000684836977 1026514735 /nfs/dbraw/zinc/51/47/35/1026514735.db2.gz KMJUIHJGHXQMOZ-GFCCVEGCSA-N -1 0 325.393 4.206 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])C=CSCc2ccco2)n1 ZINC000255503815 1026553402 /nfs/dbraw/zinc/55/34/02/1026553402.db2.gz SVFLBAKDUQFPND-SCXUMTSISA-N -1 0 332.450 4.483 20 30 EIEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cc1 ZINC000048422807 1026631237 /nfs/dbraw/zinc/63/12/37/1026631237.db2.gz HRZKGVPNNPCQNO-CHWSQXEVSA-N -1 0 349.374 4.009 20 30 EIEDRM N#CC(=C([O-])c1cc2occc2s1)c1cc(C(F)(F)F)ccn1 ZINC000643778005 1026750832 /nfs/dbraw/zinc/75/08/32/1026750832.db2.gz SKNTYRWOSFASHT-VIFPVBQESA-N -1 0 336.294 4.398 20 30 EIEDRM CCC(C)(C)c1ccc(C([O-])=C(C#N)C(=O)NC2CCCCC2)cc1 ZINC000126085104 1026808093 /nfs/dbraw/zinc/80/80/93/1026808093.db2.gz KINFHISZOFQABY-GOSISDBHSA-N -1 0 340.467 4.146 20 30 EIEDRM N#CC(=C([O-])c1ccoc1C1CC1)c1nc2cc(F)ccc2s1 ZINC000684948571 1026879935 /nfs/dbraw/zinc/87/99/35/1026879935.db2.gz XSZXNNWTBSFFPU-LBPRGKRZSA-N -1 0 326.352 4.396 20 30 EIEDRM COc1ccc(-c2csc(C(C#N)=C([O-])C=C(C)C3CC3)n2)cc1 ZINC000121849574 1026993987 /nfs/dbraw/zinc/99/39/87/1026993987.db2.gz UQASQWLBBLRAKL-ONOODXEBSA-N -1 0 338.432 4.351 20 30 EIEDRM C[C@H](CC1CCCCC1)C(=O)Nc1cccc(-c2n[nH]c(=O)[n-]2)c1 ZINC000329128817 1027598921 /nfs/dbraw/zinc/59/89/21/1027598921.db2.gz ZUQPPNBVWKSOBW-GFCCVEGCSA-N -1 0 328.416 4.372 20 30 EIEDRM C[C@H](Oc1cccc(/C=C\C(=O)c2csc(Cl)c2)c1)C(=O)[O-] ZINC000588559770 1027746240 /nfs/dbraw/zinc/74/62/40/1027746240.db2.gz ZYKMTCJVZLESQC-OMMCCPJFSA-N -1 0 336.796 4.150 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2coc(C3CCCC3)n2)n1 ZINC000328677839 1027791659 /nfs/dbraw/zinc/79/16/59/1027791659.db2.gz ATKSMSWGAKTPIJ-LBPRGKRZSA-N -1 0 329.425 4.402 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2coc(C3CCCC3)n2)n1 ZINC000328677838 1027793329 /nfs/dbraw/zinc/79/33/29/1027793329.db2.gz ATKSMSWGAKTPIJ-GFCCVEGCSA-N -1 0 329.425 4.402 20 30 EIEDRM CC(C)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2[O-])CCO1 ZINC000331251386 1027947655 /nfs/dbraw/zinc/94/76/55/1027947655.db2.gz ZTDXOEGHAUWGSF-SKDRFNHKSA-N -1 0 332.227 4.207 20 30 EIEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccncc3)cs2)ccc1F ZINC000114620097 1029256430 /nfs/dbraw/zinc/25/64/30/1029256430.db2.gz YYAPDAVMEHMJNP-CQSZACIVSA-N -1 0 337.379 4.143 20 30 EIEDRM N#CC(=C([O-])c1ccc(Cl)s1)c1nc(-c2ccncc2)cs1 ZINC000114619713 1029257944 /nfs/dbraw/zinc/25/79/44/1029257944.db2.gz KFESIFWNKAEVRV-SNVBAGLBSA-N -1 0 345.836 4.410 20 30 EIEDRM O=c1ccc2cc(N=Cc3cc(Cl)cc(Cl)c3[O-])ccc2[nH]1 ZINC000728437459 1029400528 /nfs/dbraw/zinc/40/05/28/1029400528.db2.gz DNKIWZHNOXTAIM-UHFFFAOYSA-N -1 0 333.174 4.291 20 30 EIEDRM Cc1ccc(Nc2ccc(N3CCCCC3)c(C#N)c2)cc1C(=O)[O-] ZINC001211606000 1029486982 /nfs/dbraw/zinc/48/69/82/1029486982.db2.gz FTGVANSRBFBEQN-UHFFFAOYSA-N -1 0 335.407 4.299 20 30 EIEDRM N#CC(=C([O-])c1coc(Br)c1)c1nc2ccccc2s1 ZINC000338192348 1029511855 /nfs/dbraw/zinc/51/18/55/1029511855.db2.gz XEFYAMGZESYTHK-VIFPVBQESA-N -1 0 347.193 4.142 20 30 EIEDRM C[C@H](Oc1cccc(C(=O)/C=C\c2sccc2Cl)c1)C(=O)[O-] ZINC000588601215 1029842564 /nfs/dbraw/zinc/84/25/64/1029842564.db2.gz DDWGNLACJHJZRP-OMMCCPJFSA-N -1 0 336.796 4.150 20 30 EIEDRM C[C@@H](Oc1cccc(C(=O)/C=C\c2cc(Cl)cs2)c1)C(=O)[O-] ZINC000588601260 1029843348 /nfs/dbraw/zinc/84/33/48/1029843348.db2.gz GNVPITXNLTXDAV-WWQCOOJYSA-N -1 0 336.796 4.150 20 30 EIEDRM O=[N+]([O-])c1cc(Cl)cc(/C=N/CC2(c3ccccc3)CC2)c1[O-] ZINC000022690401 1030200606 /nfs/dbraw/zinc/20/06/06/1030200606.db2.gz GMEIEDJGUKJWLJ-VXLYETTFSA-N -1 0 330.771 4.105 20 30 EIEDRM [O-]c1c(Cl)cc(Cl)cc1/C=N/CCOc1ncccc1Cl ZINC000760209903 1030209878 /nfs/dbraw/zinc/20/98/78/1030209878.db2.gz AIQDOONLTGXXOF-QGMBQPNBSA-N -1 0 345.613 4.245 20 30 EIEDRM Cc1nc(CC(C)C)oc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000191167842 1030598817 /nfs/dbraw/zinc/59/88/17/1030598817.db2.gz ZNADWPZEOMXQDJ-GFCCVEGCSA-N -1 0 331.441 4.252 20 30 EIEDRM CC(C)(C(=O)[N-]S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000054422724 1030797174 /nfs/dbraw/zinc/79/71/74/1030797174.db2.gz IXLGJUOGESBXOI-UHFFFAOYSA-N -1 0 343.857 4.025 20 30 EIEDRM CSc1ccc(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cc1 ZINC000122442540 1030830262 /nfs/dbraw/zinc/83/02/62/1030830262.db2.gz BQBFWGGVUZCPGO-ZDUSSCGKSA-N -1 0 336.338 4.312 20 30 EIEDRM N#CC(=C([O-])c1ccc(C#N)c(Cl)c1)c1nc(C2CC2)cs1 ZINC000647379190 1030898259 /nfs/dbraw/zinc/89/82/59/1030898259.db2.gz MHDYDRVMLFZNNK-GFCCVEGCSA-N -1 0 327.796 4.036 20 30 EIEDRM CC1(C)COc2c1cccc2C([O-])=C(C#N)c1nc(C2CC2)cs1 ZINC000647379357 1030906366 /nfs/dbraw/zinc/90/63/66/1030906366.db2.gz CBVSKBKNUUCUIP-CYBMUJFWSA-N -1 0 338.432 4.181 20 30 EIEDRM COc1ccc2occ(C([O-])=C(C#N)c3nc(C4CC4)cs3)c2c1 ZINC000647379921 1030912024 /nfs/dbraw/zinc/91/20/24/1030912024.db2.gz YRUAHEMQPHLIGG-ZDUSSCGKSA-N -1 0 338.388 4.265 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2cc(Br)co2)n1 ZINC000459319899 1031813638 /nfs/dbraw/zinc/81/36/38/1031813638.db2.gz DZZIOYKKCPDKCF-SECBINFHSA-N -1 0 339.214 4.112 20 30 EIEDRM CC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1nc(C)cs1 ZINC000729641847 1031842319 /nfs/dbraw/zinc/84/23/19/1031842319.db2.gz ZKXTVMDKKHLDCE-OHUUDMDPSA-N -1 0 339.804 4.289 20 30 EIEDRM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C[C@H](C)c1ccco1 ZINC000528915669 1031938747 /nfs/dbraw/zinc/93/87/47/1031938747.db2.gz ULHACEDKBSLKBS-SWLSCSKDSA-N -1 0 334.375 4.155 20 30 EIEDRM COc1cc(Cl)cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)c1 ZINC000345567700 1035254701 /nfs/dbraw/zinc/25/47/01/1035254701.db2.gz KOUFLJVTLWFJCI-ZDUSSCGKSA-N -1 0 334.828 4.419 20 30 EIEDRM Cc1csc(C(C#N)=C([O-])c2coc(-c3ccccc3Cl)n2)n1 ZINC000345667933 1035275483 /nfs/dbraw/zinc/27/54/83/1035275483.db2.gz UTMZVRDMJQHVRZ-NSHDSACASA-N -1 0 343.795 4.250 20 30 EIEDRM CCC[C@H](C(=O)[N-]S(=O)(=O)c1ccccc1C)c1ccccc1 ZINC000046928062 1035730248 /nfs/dbraw/zinc/73/02/48/1035730248.db2.gz JXGVWESZJSMBOR-INIZCTEOSA-N -1 0 331.437 4.224 20 30 EIEDRM O=C([O-])CCOc1cccc(/C=C/C(=O)c2cc3ccccc3o2)c1 ZINC000060212527 1035901671 /nfs/dbraw/zinc/90/16/71/1035901671.db2.gz UFDVNLCDDYJSHG-CMDGGOBGSA-N -1 0 336.343 4.182 20 30 EIEDRM Cc1c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)sc2nccc(C)c12 ZINC000489828322 1036863286 /nfs/dbraw/zinc/86/32/86/1036863286.db2.gz JMUNOAMOBOXXOK-LBPRGKRZSA-N -1 0 346.415 4.280 20 30 EIEDRM C=CCSc1ccccc1C([O-])=C(C#N)c1nc2ccccc2n1C ZINC000486987078 1036934545 /nfs/dbraw/zinc/93/45/45/1036934545.db2.gz DZOCOXRPNLGTTJ-HNNXBMFYSA-N -1 0 347.443 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C=CCN(Cc1cccs1)C(=O)c1cc(F)cc(Cl)c1[O-] ZINC000176969821 1032486856 /nfs/dbraw/zinc/48/68/56/1032486856.db2.gz SOUOWBGXOFZLJE-UHFFFAOYSA-N -1 0 325.792 4.075 20 30 EIEDRM Cc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)nn1C(C)(C)C ZINC000177778111 1032506005 /nfs/dbraw/zinc/50/60/05/1032506005.db2.gz LLVJFCGTQWDCHW-GFCCVEGCSA-N -1 0 330.457 4.017 20 30 EIEDRM N#Cc1c(F)ccc(Nc2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1F ZINC001211487865 1018789933 /nfs/dbraw/zinc/78/99/33/1018789933.db2.gz SXUZJEMAWFBXFG-UHFFFAOYSA-N -1 0 342.223 4.297 20 30 EIEDRM CCC(CC)(CC(=O)Nc1ccccc1SC[C@H](C)C#N)C(=O)[O-] ZINC000236880555 1032837627 /nfs/dbraw/zinc/83/76/27/1032837627.db2.gz PHXVBBYLUYSONH-CYBMUJFWSA-N -1 0 348.468 4.158 20 30 EIEDRM COc1ccc(/C=C\C(=O)c2ccc(O)c(C)c2)cc1Br ZINC000728230694 1020300595 /nfs/dbraw/zinc/30/05/95/1020300595.db2.gz FQGVESCZSZNDMF-UTCJRWHESA-N -1 0 347.208 4.368 20 30 EIEDRM Cc1nc2c(cccc2C([O-])=C(C#N)c2nc3ccccc3s2)o1 ZINC000340357498 1020797369 /nfs/dbraw/zinc/79/73/69/1020797369.db2.gz 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0 336.387 4.230 20 30 EIEDRM Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000794702478 1053322750 /nfs/dbraw/zinc/32/27/50/1053322750.db2.gz YRZJBDKAWNNNRW-BRADTZPFSA-N -1 0 349.386 4.224 20 30 EIEDRM Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1)CC2 ZINC000794701256 1053322808 /nfs/dbraw/zinc/32/28/08/1053322808.db2.gz JFZNROGAGDDNJI-IQGJIOQQSA-N -1 0 336.387 4.059 20 30 EIEDRM C[C@H](Oc1ccc(/C=C2/C(=O)c3ccccc3C2(C)C)cc1)C(=O)[O-] ZINC000794701439 1053323137 /nfs/dbraw/zinc/32/31/37/1053323137.db2.gz VMRWYTHBWKTCCF-CYUIRQCWSA-N -1 0 336.387 4.096 20 30 EIEDRM CSc1ccc(C(=O)/C=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1 ZINC000794699374 1053326715 /nfs/dbraw/zinc/32/67/15/1053326715.db2.gz SNNFXWMBQFPAQS-QWGHSUKYSA-N -1 0 342.416 4.157 20 30 EIEDRM CCc1ccc(C(=O)/C=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)s1 ZINC000794699347 1053327841 /nfs/dbraw/zinc/32/78/41/1053327841.db2.gz SGKNGESCBORICC-JXPAYYINSA-N -1 0 330.405 4.059 20 30 EIEDRM C[C@@H](Oc1ccc(/C=C2/Cc3ccc(Cl)cc3C2=O)cc1)C(=O)[O-] ZINC000794704107 1053335114 /nfs/dbraw/zinc/33/51/14/1053335114.db2.gz WYWXIAATSUTCCR-ZEVOCZHWSA-N -1 0 342.778 4.014 20 30 EIEDRM C[C@H](Oc1ccc(/C=C2\Cc3ccc(Cl)cc3C2=O)cc1)C(=O)[O-] ZINC000794704105 1053336745 /nfs/dbraw/zinc/33/67/45/1053336745.db2.gz WYWXIAATSUTCCR-KYJZABPNSA-N -1 0 342.778 4.014 20 30 EIEDRM CC[C@@H](C)c1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)s2)cc1 ZINC000850760638 1053350485 /nfs/dbraw/zinc/35/04/85/1053350485.db2.gz AYNFMWXCAHMJAJ-RISCZKNCSA-N -1 0 344.411 4.362 20 30 EIEDRM N#CC(C(=O)c1ccc(CF)cc1)=C([O-])c1cc2c(s1)CCCC2 ZINC000851110335 1053420090 /nfs/dbraw/zinc/42/00/90/1053420090.db2.gz UVFXIIWRFAFHMN-OAHLLOKOSA-N -1 0 341.407 4.302 20 30 EIEDRM COc1cc(C(=O)[O-])ccc1N=NC[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000853325842 1053668210 /nfs/dbraw/zinc/66/82/10/1053668210.db2.gz PXBHJJOOGFOKEV-PWSUYJOCSA-N -1 0 344.333 4.160 20 30 EIEDRM CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC001196680301 1053717249 /nfs/dbraw/zinc/71/72/49/1053717249.db2.gz HBVGPTIANXQRFF-UHFFFAOYSA-N -1 0 348.855 4.137 20 30 EIEDRM Cc1cccc(C2CC2)c1[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC001196690463 1053735743 /nfs/dbraw/zinc/73/57/43/1053735743.db2.gz NSSKPDYBCSUBQC-UHFFFAOYSA-N -1 0 346.839 4.198 20 30 EIEDRM N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc2sccc21 ZINC001196690379 1053736238 /nfs/dbraw/zinc/73/62/38/1053736238.db2.gz NRDMURZBICTOON-UHFFFAOYSA-N -1 0 348.836 4.227 20 30 EIEDRM Cc1cc(C)c(C(=O)[O-])cc1/C=C1/CCc2cc(C#N)ccc2C1=O ZINC000794940991 1053815153 /nfs/dbraw/zinc/81/51/53/1053815153.db2.gz HPIHGTAOAPYVCI-SXGWCWSVSA-N -1 0 331.371 4.086 20 30 EIEDRM Cc1c(C(=O)/C=C/c2cc(C(=O)[O-])c(C)cc2C)cnn1C(C)(C)C ZINC000794945156 1053818970 /nfs/dbraw/zinc/81/89/70/1053818970.db2.gz XZLXSYGEGIRMEG-BQYQJAHWSA-N -1 0 340.423 4.158 20 30 EIEDRM Cc1cc(C)c(C(=O)[O-])cc1/C=C1/Cc2c(c(F)ccc2F)C1=O ZINC000794947540 1053819537 /nfs/dbraw/zinc/81/95/37/1053819537.db2.gz XSILQTMKOUVSQM-SDQBBNPISA-N -1 0 328.314 4.102 20 30 EIEDRM CC(C)c1ccc(NC(=S)Nc2cc(C#N)c(F)cc2[O-])cc1 ZINC001198621288 1054223162 /nfs/dbraw/zinc/22/31/62/1054223162.db2.gz DIFOMXAZYMVVFZ-UHFFFAOYSA-N -1 0 329.400 4.335 20 30 EIEDRM Cc1ccc(NCc2cccc(OCCCC#N)c2)c(C)c1C(=O)[O-] ZINC000871884540 1054319958 /nfs/dbraw/zinc/31/99/58/1054319958.db2.gz ACNWUMFHUHKULK-UHFFFAOYSA-N -1 0 338.407 4.296 20 30 EIEDRM CC1(C)CCc2onc(C([O-])=C(C#N)c3ccc4ccccc4n3)c2C1 ZINC000873496019 1054545661 /nfs/dbraw/zinc/54/56/61/1054545661.db2.gz JDAKXFYBIUQNIQ-OAHLLOKOSA-N -1 0 345.402 4.228 20 30 EIEDRM CCCOc1c(F)c(F)c(Nc2scc([O-])c2C#N)c(F)c1F ZINC001201298770 1054745515 /nfs/dbraw/zinc/74/55/15/1054745515.db2.gz VQMUZCRFABDVDH-UHFFFAOYSA-N -1 0 346.305 4.414 20 30 EIEDRM N#CC(=C([O-])c1occ2c1CCC2)c1nc2cc(F)ccc2s1 ZINC000671764253 1055058974 /nfs/dbraw/zinc/05/89/74/1055058974.db2.gz YIYUGNARQGWASM-GFCCVEGCSA-N -1 0 326.352 4.007 20 30 EIEDRM COc1ccc(/C=C/C(=O)c2ccc([O-])c(F)c2)c(Cl)c1OC ZINC000107066815 1055207407 /nfs/dbraw/zinc/20/74/07/1055207407.db2.gz VXWIHGFWZBILAV-ZZXKWVIFSA-N -1 0 336.746 4.098 20 30 EIEDRM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@@H](C)c1ccccc1F ZINC000109038331 1055321034 /nfs/dbraw/zinc/32/10/34/1055321034.db2.gz KKXOGCWNBRKBOF-LRDDRELGSA-N -1 0 348.377 4.311 20 30 EIEDRM CC(C)[C@H](CC(F)(F)F)[N-]C(=O)C(F)(F)c1cc(F)cc(F)c1 ZINC001128080075 1055769980 /nfs/dbraw/zinc/76/99/80/1055769980.db2.gz QDJLFJODEAYRJH-NSHDSACASA-N -1 0 345.258 4.150 20 30 EIEDRM O=C([O-])c1cccc(/C=C/C(=O)c2cccc(Br)c2)c1 ZINC000765827875 1055808193 /nfs/dbraw/zinc/80/81/93/1055808193.db2.gz YVRUCLKGYGNXCV-BQYQJAHWSA-N -1 0 331.165 4.043 20 30 EIEDRM CCO[C@@H]1C[C@@H](/N=C\c2cc(Cl)cc(Cl)c2[O-])C12CCC2 ZINC000741465052 1058220920 /nfs/dbraw/zinc/22/09/20/1058220920.db2.gz SGMRHXYOFGJMMZ-KLAYFECZSA-N -1 0 328.239 4.466 20 30 EIEDRM Cc1ccc(C[C@@H](C)/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])s1 ZINC000737440354 1058336438 /nfs/dbraw/zinc/33/64/38/1058336438.db2.gz FTYQOLKAMNSJOM-QQWZZVHASA-N -1 0 338.816 4.374 20 30 EIEDRM CC1(C)Cc2cccc(/C=C/C(=O)c3ccc(C(=O)[O-])s3)c2O1 ZINC000737445280 1058356267 /nfs/dbraw/zinc/35/62/67/1058356267.db2.gz ZKKMPCWPTIUDHD-VOTSOKGWSA-N -1 0 328.389 4.056 20 30 EIEDRM COc1ccc(C)cc1C(C)=NNc1ccc(Cl)c(C(=O)[O-])c1 ZINC000744755667 1059621691 /nfs/dbraw/zinc/62/16/91/1059621691.db2.gz HPFRESNREBAJQI-UHFFFAOYSA-N -1 0 332.787 4.191 20 30 EIEDRM COc1ccc([C@@H](C)/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000745625406 1059859046 /nfs/dbraw/zinc/85/90/46/1059859046.db2.gz VUXKNILIRYRAMA-SVXRXWARSA-N -1 0 334.759 4.143 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2ccc(C(C)(F)F)nc2)n1 ZINC000453683746 1032072300 /nfs/dbraw/zinc/07/23/00/1032072300.db2.gz BOQNCHKBJCOPJG-LLVKDONJSA-N -1 0 335.379 4.263 20 30 EIEDRM CCn1cc(C([O-])=C(C#N)c2nc3ccccc3o2)c2ccccc21 ZINC000193620641 1032149012 /nfs/dbraw/zinc/14/90/12/1032149012.db2.gz RTHAZXKFTICDFL-CQSZACIVSA-N -1 0 329.359 4.292 20 30 EIEDRM CC(C)Cc1nc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cs1 ZINC000177745542 1032503063 /nfs/dbraw/zinc/50/30/63/1032503063.db2.gz MWZRZDXFOBQIQO-LLVKDONJSA-N -1 0 333.482 4.412 20 30 EIEDRM CCC(CC)(CC(=O)Nc1ccccc1SC[C@@H](C)C#N)C(=O)[O-] ZINC000236880529 1032836884 /nfs/dbraw/zinc/83/68/84/1032836884.db2.gz PHXVBBYLUYSONH-ZDUSSCGKSA-N -1 0 348.468 4.158 20 30 EIEDRM Cc1csc(C(C#N)=C([O-])C=Cc2cnc(C(C)(C)C)s2)n1 ZINC000254954733 1019604925 /nfs/dbraw/zinc/60/49/25/1019604925.db2.gz QTPNAHWLYYFMBG-FJOGCWAESA-N -1 0 331.466 4.095 20 30 EIEDRM O=C(/C=C\c1ccc([N+](=O)[O-])c([O-])c1)c1ccc(C(F)(F)F)cc1 ZINC000748148627 1021665293 /nfs/dbraw/zinc/66/52/93/1021665293.db2.gz VOUGPHBGXVVQSH-WAPJZHGLSA-N -1 0 337.253 4.215 20 30 EIEDRM N#CC(=C([O-])c1coc(C2CCCCC2)n1)c1nc2ccccc2o1 ZINC000683901793 1021894663 /nfs/dbraw/zinc/89/46/63/1021894663.db2.gz CEKLUEFNRUXYIM-CYBMUJFWSA-N -1 0 335.363 4.354 20 30 EIEDRM Cc1csc([C@H](C#N)C(=O)c2cccc(Br)c2C)n1 ZINC000173898670 1021982759 /nfs/dbraw/zinc/98/27/59/1021982759.db2.gz WNLYWYRXCTXXIC-LLVKDONJSA-N -1 0 335.226 4.013 20 30 EIEDRM C[S@](=O)Cc1cccc(N=Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000255891354 1022220083 /nfs/dbraw/zinc/22/00/83/1022220083.db2.gz RDTRHYLSWRGKAZ-NRFANRHFSA-N -1 0 342.247 4.328 20 30 EIEDRM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H](C)c1ccccc1 ZINC000122848013 1022364790 /nfs/dbraw/zinc/36/47/90/1022364790.db2.gz ZGHAPTKUTATJOK-CXAGYDPISA-N -1 0 330.387 4.172 20 30 EIEDRM CC[C@H](F)C(=O)N[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC001266644939 1022453945 /nfs/dbraw/zinc/45/39/45/1022453945.db2.gz MYQINYYXJLDBRC-VHSXEESVSA-N -1 0 331.231 4.173 20 30 EIEDRM N#Cc1ccc(F)c(C(=O)Nc2cc(Cl)c([O-])c3ccccc23)c1 ZINC001167445360 1022828860 /nfs/dbraw/zinc/82/88/60/1022828860.db2.gz WUIIULGCTWACEG-UHFFFAOYSA-N -1 0 340.741 4.462 20 30 EIEDRM COCc1csc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1 ZINC000659114871 1022841398 /nfs/dbraw/zinc/84/13/98/1022841398.db2.gz JDIIHUYFUDCHOB-NSHDSACASA-N -1 0 334.466 4.139 20 30 EIEDRM CCCCCc1cc(C([O-])=C(C#N)c2nccc3ccccc32)n[nH]1 ZINC000659114835 1022842244 /nfs/dbraw/zinc/84/22/44/1022842244.db2.gz IKQXRJWFYFNZMF-KRWDZBQOSA-N -1 0 332.407 4.181 20 30 EIEDRM CCOc1nc(C)ccc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000430592533 1023144175 /nfs/dbraw/zinc/14/41/75/1023144175.db2.gz NCERTMUWMIQVSD-CYBMUJFWSA-N -1 0 343.452 4.033 20 30 EIEDRM C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc(CC)s2)c1 ZINC000589439133 1023152087 /nfs/dbraw/zinc/15/20/87/1023152087.db2.gz QUSMDVMEWYFSQX-UHFFFAOYSA-N -1 0 337.466 4.066 20 30 EIEDRM Cc1c(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)cnn1CC(C)C ZINC000430596839 1023173130 /nfs/dbraw/zinc/17/31/30/1023173130.db2.gz XQTAOAHTAZBIKT-ZDUSSCGKSA-N -1 0 344.484 4.092 20 30 EIEDRM CC(C)C[C@@H](Cc1cccc(-c2ccc(C#N)cc2CO)c1)C(=O)[O-] ZINC000566494092 1023402596 /nfs/dbraw/zinc/40/25/96/1023402596.db2.gz HXEBVDMGOYPFPZ-SFHVURJKSA-N -1 0 337.419 4.007 20 30 EIEDRM C=CCc1cccc(C(C)C)c1NC(=O)NCCCCCC(=O)[O-] ZINC000417775676 1023422198 /nfs/dbraw/zinc/42/21/98/1023422198.db2.gz PSLMRTFIBSVXAH-UHFFFAOYSA-N -1 0 332.444 4.305 20 30 EIEDRM Cc1cc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)cc([N+](=O)[O-])c1 ZINC000430627105 1023503174 /nfs/dbraw/zinc/50/31/74/1023503174.db2.gz SONSKPVVCSSFQN-ZDUSSCGKSA-N -1 0 343.408 4.147 20 30 EIEDRM C[C@@H](Oc1cccc(/C=C\C(=O)c2cc3ccccc3o2)c1)C(=O)[O-] ZINC000208116507 1023560021 /nfs/dbraw/zinc/56/00/21/1023560021.db2.gz MIVWGJGMGKISKH-ASCRHOAZSA-N -1 0 336.343 4.181 20 30 EIEDRM CCc1nc(C)c(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)s1 ZINC000430641544 1023615263 /nfs/dbraw/zinc/61/52/63/1023615263.db2.gz IXQFPGXZLYPEPC-SNVBAGLBSA-N -1 0 333.482 4.258 20 30 EIEDRM Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000431186901 1024817201 /nfs/dbraw/zinc/81/72/01/1024817201.db2.gz KZZDLLUKSADFFC-UHFFFAOYSA-N -1 0 347.248 4.036 20 30 EIEDRM C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C)sc2C)c1 ZINC000303130419 1025448379 /nfs/dbraw/zinc/44/83/79/1025448379.db2.gz BTJHPYCVIJEXRG-UHFFFAOYSA-N -1 0 337.466 4.121 20 30 EIEDRM CCCOc1ccc(/C=C\C(=O)c2ccc([O-])c(F)c2)cc1OC ZINC000728438188 1025471966 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C[C@@H](N=c1[n-]nc(-c2ccccc2Cl)s1)c1cccc(C#N)c1 ZINC000612785753 1021367700 /nfs/dbraw/zinc/36/77/00/1021367700.db2.gz NTWQIIINTCHKST-LLVKDONJSA-N -1 0 340.839 4.325 20 30 EIEDRM C[C@@H]1CCc2sc(NC(=O)CC(C)(C)CC(=O)[O-])c(C#N)c2[C@H]1C ZINC000414070701 1021791807 /nfs/dbraw/zinc/79/18/07/1021791807.db2.gz COTJGNNGHXTQQB-MNOVXSKESA-N -1 0 348.468 4.135 20 30 EIEDRM Cc1ccc(-c2cc(C([O-])=C(C#N)c3ccc4ccccc4n3)n[nH]2)o1 ZINC000613292726 1021854319 /nfs/dbraw/zinc/85/43/19/1021854319.db2.gz SGUGAWMTRHEPDJ-AWEZNQCLSA-N -1 0 342.358 4.016 20 30 EIEDRM N#Cc1ccccc1Oc1ccc(NC(=O)c2cccc(F)c2[O-])cc1 ZINC001125441259 1021867565 /nfs/dbraw/zinc/86/75/65/1021867565.db2.gz KEOLEQZIRLVOEJ-UHFFFAOYSA-N -1 0 348.333 4.448 20 30 EIEDRM CC(C)(C)c1[n-]n(CCc2ccccc2Cl)c(=O)c1CCC#N ZINC000153533719 1022206070 /nfs/dbraw/zinc/20/60/70/1022206070.db2.gz VLTXYFJVUCIYOQ-UHFFFAOYSA-N -1 0 331.847 4.238 20 30 EIEDRM Cc1cc(C)c(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)o1 ZINC000175119819 1022249114 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Cc1ncccc1C([O-])=C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000178317921 1023085786 /nfs/dbraw/zinc/08/57/86/1023085786.db2.gz IULUQLRQDUAETJ-GFCCVEGCSA-N -1 0 327.796 4.143 20 30 EIEDRM CC(=O)c1ccc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)s1 ZINC000430578263 1023093567 /nfs/dbraw/zinc/09/35/67/1023093567.db2.gz ALHZYBOENODNHY-SNVBAGLBSA-N -1 0 332.450 4.195 20 30 EIEDRM CC[C@H](C)n1nc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)cc1C ZINC000430606684 1023267932 /nfs/dbraw/zinc/26/79/32/1023267932.db2.gz XOATXTXGJHIRNX-AAEUAGOBSA-N -1 0 344.484 4.407 20 30 EIEDRM N#CC(=C([O-])c1coc(C2CCCCC2)n1)c1nc2ccccc2[nH]1 ZINC000548191045 1023385200 /nfs/dbraw/zinc/38/52/00/1023385200.db2.gz OBSLYJLXMPBWHC-CYBMUJFWSA-N -1 0 334.379 4.089 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])c2cnn(C(C)C)c2C2CC2)n1 ZINC000162461439 1023411621 /nfs/dbraw/zinc/41/16/21/1023411621.db2.gz ZTSVPNUDGYYZAD-CYBMUJFWSA-N -1 0 342.468 4.411 20 30 EIEDRM C[C@@H](c1ccccc1)S(=O)(=O)[N-]C(=O)CC(C)(C)c1ccccc1 ZINC000077880854 1023589374 /nfs/dbraw/zinc/58/93/74/1023589374.db2.gz FQFIQXYFFJHQGF-HNNXBMFYSA-N -1 0 345.464 4.402 20 30 EIEDRM CC[C@@H](C)n1ncc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430640272 1023598357 /nfs/dbraw/zinc/59/83/57/1023598357.db2.gz GVWMKJSAMREDOS-DGCLKSJQSA-N -1 0 344.484 4.407 20 30 EIEDRM CC[C@@H](C)n1ncc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430640281 1023598816 /nfs/dbraw/zinc/59/88/16/1023598816.db2.gz GVWMKJSAMREDOS-YPMHNXCESA-N -1 0 344.484 4.407 20 30 EIEDRM CC(C)(C)c1cnc(C(C#N)=C([O-])c2nccc3ccccc32)s1 ZINC000430645592 1023632640 /nfs/dbraw/zinc/63/26/40/1023632640.db2.gz VBDXSDSMAARCBY-AWEZNQCLSA-N -1 0 335.432 4.479 20 30 EIEDRM Cc1cc(Nc2cc(C#N)c(F)cc2Br)ccc1C(=O)[O-] ZINC001211660679 1023932201 /nfs/dbraw/zinc/93/22/01/1023932201.db2.gz GXVHVDZOZXKDOR-UHFFFAOYSA-N -1 0 349.159 4.210 20 30 EIEDRM Cc1cc(Nc2ccc(OC(F)(F)F)cc2C#N)ccc1C(=O)[O-] ZINC001211663535 1024136282 /nfs/dbraw/zinc/13/62/82/1024136282.db2.gz OJKQPHTXSJKCFP-UHFFFAOYSA-N -1 0 336.269 4.207 20 30 EIEDRM Cc1csc(C(C#N)=C([O-])c2occc2-c2ccc(F)cc2)n1 ZINC000151995781 1024880588 /nfs/dbraw/zinc/88/05/88/1024880588.db2.gz KZFSVHJVBNJRFT-CQSZACIVSA-N -1 0 326.352 4.341 20 30 EIEDRM C[C@@H](C#N)Oc1ccc(/C=C\C(=O)c2ccc([O-])c(Cl)c2)cc1 ZINC000588480259 1025156342 /nfs/dbraw/zinc/15/63/42/1025156342.db2.gz IKDDAMYREKVFKC-LDJOOVGUSA-N -1 0 327.767 4.233 20 30 EIEDRM O=C([O-])c1cccc(NN=Cc2csc(-c3cccs3)n2)c1 ZINC000728427266 1025319589 /nfs/dbraw/zinc/31/95/89/1025319589.db2.gz LZIALZUWTSFRLP-UHFFFAOYSA-N -1 0 329.406 4.016 20 30 EIEDRM O=C(/C=C\c1ccccc1OC(F)(F)F)c1ccc([O-])c(F)c1 ZINC000728439325 1025516208 /nfs/dbraw/zinc/51/62/08/1025516208.db2.gz ZPQZMHWKHFBZCE-ALCCZGGFSA-N -1 0 326.245 4.326 20 30 EIEDRM N#Cc1ccccc1[N-]S(=O)(=O)c1cccc(-c2ccccc2)c1 ZINC000506817949 1025814353 /nfs/dbraw/zinc/81/43/53/1025814353.db2.gz UYOGGRHODJKBQC-UHFFFAOYSA-N -1 0 334.400 4.026 20 30 EIEDRM Cc1coc(C)c1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000342460005 1026352117 /nfs/dbraw/zinc/35/21/17/1026352117.db2.gz CUGJRFMJOIJLBG-LLVKDONJSA-N -1 0 329.306 4.131 20 30 EIEDRM CCc1oc(C(=O)C(C#N)=C([O-])c2c(C)[nH]c3ccccc32)cc1C ZINC000161211483 1026417928 /nfs/dbraw/zinc/41/79/28/1026417928.db2.gz GBEUHDHVPUYZGR-CQSZACIVSA-N -1 0 334.375 4.146 20 30 EIEDRM Cc1cc(Nc2cc(Br)ccc2C#N)cc(C(=O)[O-])c1 ZINC001211542192 1026482457 /nfs/dbraw/zinc/48/24/57/1026482457.db2.gz CZQPFWLZZATXAM-UHFFFAOYSA-N -1 0 331.169 4.071 20 30 EIEDRM Cc1cccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1C#N ZINC000224557804 1026530656 /nfs/dbraw/zinc/53/06/56/1026530656.db2.gz ZLRCKBIQZBERID-UHFFFAOYSA-N -1 0 347.248 4.036 20 30 EIEDRM CC(C)c1csc(C(C#N)=C([O-])C=CSCc2ccco2)n1 ZINC000255503816 1026553776 /nfs/dbraw/zinc/55/37/76/1026553776.db2.gz SVFLBAKDUQFPND-VGVVRCBHSA-N -1 0 332.450 4.483 20 30 EIEDRM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000048426586 1026630782 /nfs/dbraw/zinc/63/07/82/1026630782.db2.gz UHZZGSBRKKHNAC-NEPJUHHUSA-N -1 0 349.374 4.009 20 30 EIEDRM CCCc1occc1C([O-])=C(C#N)c1nc(-c2ccncc2)cs1 ZINC000342642160 1026780366 /nfs/dbraw/zinc/78/03/66/1026780366.db2.gz BBANWVDGCVUPJX-CQSZACIVSA-N -1 0 337.404 4.241 20 30 EIEDRM N#CC(=C([O-])c1ccoc1C1CC1)c1nc2cc(F)ccc2s1 ZINC000684948566 1026880057 /nfs/dbraw/zinc/88/00/57/1026880057.db2.gz XSZXNNWTBSFFPU-GFCCVEGCSA-N -1 0 326.352 4.396 20 30 EIEDRM CC[C@@H](C)n1nc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)cc1C ZINC000430606685 1027019925 /nfs/dbraw/zinc/01/99/25/1027019925.db2.gz XOATXTXGJHIRNX-DGCLKSJQSA-N -1 0 344.484 4.407 20 30 EIEDRM N#CC(=C([O-])c1ccc(-c2ccccc2F)o1)c1nc2ccccc2[nH]1 ZINC000041496497 1027510946 /nfs/dbraw/zinc/51/09/46/1027510946.db2.gz STHHAKCJVGRBFE-ZDUSSCGKSA-N -1 0 345.333 4.452 20 30 EIEDRM CCOc1cc(/C=C\C(=O)c2ccc([O-])c(F)c2)cc(Cl)c1O ZINC000255558578 1027764622 /nfs/dbraw/zinc/76/46/22/1027764622.db2.gz BRJBKZCFTDATPQ-HYXAFXHYSA-N -1 0 336.746 4.185 20 30 EIEDRM CC1(C)C[C@H](/N=C(/[O-])Nc2nc3ccsc3s2)C(C)(C)O1 ZINC000329496662 1027817017 /nfs/dbraw/zinc/81/70/17/1027817017.db2.gz XGVAVLKMMCMUKL-VIFPVBQESA-N -1 0 325.459 4.030 20 30 EIEDRM N#Cc1ccc(C(=O)N2C[C@@H](c3ccccc3)c3ccccc32)cc1[O-] ZINC000444510533 1027859369 /nfs/dbraw/zinc/85/93/69/1027859369.db2.gz NJMGGNNGXAQTRQ-IBGZPJMESA-N -1 0 340.382 4.056 20 30 EIEDRM CC(C)(C)[C@@H]1C[C@H](NC(=O)c2cc(F)cc(Cl)c2[O-])CCO1 ZINC000331227475 1027936983 /nfs/dbraw/zinc/93/69/83/1027936983.db2.gz FWKKIZWASUKOMQ-MFKMUULPSA-N -1 0 329.799 4.083 20 30 EIEDRM C=CCC(CC=C)C(=O)Nc1cccc(CSCCC(=O)[O-])c1 ZINC000238211298 1027998638 /nfs/dbraw/zinc/99/86/38/1027998638.db2.gz MDTLFTBJIFDAKI-UHFFFAOYSA-N -1 0 333.453 4.101 20 30 EIEDRM N#C[C@@H](Sc1n[n-]c(=NCc2ccccc2)s1)C1CCCCC1 ZINC000524534518 1029051535 /nfs/dbraw/zinc/05/15/35/1029051535.db2.gz YYHJIQAVLWCLTO-OAHLLOKOSA-N -1 0 344.509 4.137 20 30 EIEDRM Cc1ccc(Nc2ccc(Br)c(C#N)c2)cc1C(=O)[O-] ZINC001211603858 1029413678 /nfs/dbraw/zinc/41/36/78/1029413678.db2.gz HSSHINQKDFJCJR-UHFFFAOYSA-N -1 0 331.169 4.071 20 30 EIEDRM O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1cc(Br)cs1 ZINC000588601273 1029843286 /nfs/dbraw/zinc/84/32/86/1029843286.db2.gz PSFIUMLGFMMGFP-UPHRSURJSA-N -1 0 345.164 4.391 20 30 EIEDRM Cc1cc(C(=O)[O-])ccc1Nc1nc(-c2ccc(C#N)s2)cs1 ZINC001211621124 1030031701 /nfs/dbraw/zinc/03/17/01/1030031701.db2.gz YAPAFFQLXGRCIA-UHFFFAOYSA-N -1 0 341.417 4.494 20 30 EIEDRM CCC(=NN=c1[nH]c2ccccc2s1)c1ccc(C(=O)[O-])cc1 ZINC000760217581 1030304516 /nfs/dbraw/zinc/30/45/16/1030304516.db2.gz HBSWAZBHJSSONS-UHFFFAOYSA-N -1 0 325.393 4.221 20 30 EIEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)c(C)o1 ZINC000121884596 1030470468 /nfs/dbraw/zinc/47/04/68/1030470468.db2.gz MOIMMUAUEKTKEY-MRXNPFEDSA-N -1 0 347.399 4.382 20 30 EIEDRM CCc1c(C([O-])=C(C#N)c2nc3ccccc3o2)cnn1C1CCCC1 ZINC000530548219 1030526378 /nfs/dbraw/zinc/52/63/78/1030526378.db2.gz OOCIISVKYKLZNY-CQSZACIVSA-N -1 0 348.406 4.192 20 30 EIEDRM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cc4sccc4s3)nc1-2 ZINC000530708313 1030651813 /nfs/dbraw/zinc/65/18/13/1030651813.db2.gz VWZRHRDHOCHQLK-VIFPVBQESA-N -1 0 338.417 4.033 20 30 EIEDRM O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1cccc(OC(F)F)c1 ZINC000255641364 1030824561 /nfs/dbraw/zinc/82/45/61/1030824561.db2.gz XCCWPEUPSVPPGR-PLNGDYQASA-N -1 0 326.245 4.168 20 30 EIEDRM N#CC(=C([O-])c1cc2c(s1)CCCC2)c1nc(C2CC2)cs1 ZINC000647372199 1030878407 /nfs/dbraw/zinc/87/84/07/1030878407.db2.gz HDKSNKKFEXMAMP-GFCCVEGCSA-N -1 0 328.462 4.451 20 30 EIEDRM CCC(CC)n1nc(C)cc1C([O-])=C(C#N)c1nc(C2CC2)cs1 ZINC000647378989 1030895993 /nfs/dbraw/zinc/89/59/93/1030895993.db2.gz RQVYQFWOHKCOFY-AWEZNQCLSA-N -1 0 342.468 4.377 20 30 EIEDRM N#CC(=C([O-])c1cc(C2CCCCC2)[nH]n1)c1nc(C2CC2)cs1 ZINC000647378636 1030896764 /nfs/dbraw/zinc/89/67/64/1030896764.db2.gz MQLDNEUDEUTIPA-ZDUSSCGKSA-N -1 0 340.452 4.281 20 30 EIEDRM Cc1nc(-c2ccccc2)oc1C([O-])=C(C#N)c1nc(C2CC2)cs1 ZINC000647378961 1030896809 /nfs/dbraw/zinc/89/68/09/1030896809.db2.gz PGTXHICQFIMTQF-CQSZACIVSA-N -1 0 349.415 4.474 20 30 EIEDRM N#CC(=C([O-])c1cc2ccncc2s1)c1nc(C2CC2)cs1 ZINC000647380255 1030912884 /nfs/dbraw/zinc/91/28/84/1030912884.db2.gz XKBIMDHPLYHBAE-LLVKDONJSA-N -1 0 325.418 4.120 20 30 EIEDRM Cc1csc(C(C#N)=C([O-])c2cncc(-c3ccc(C)cc3)c2)n1 ZINC000124406484 1031524984 /nfs/dbraw/zinc/52/49/84/1031524984.db2.gz YSEWGIQZCZDVRE-QGZVFWFLSA-N -1 0 333.416 4.312 20 30 EIEDRM CCc1cccc(CC)c1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000322194194 1034013315 /nfs/dbraw/zinc/01/33/15/1034013315.db2.gz QYKDTFSPQLPQEV-UHFFFAOYSA-N -1 0 348.855 4.137 20 30 EIEDRM Cc1cc(/C=C\C(=O)c2ccc(OCCCC(=O)[O-])cc2)ccc1F ZINC000729151594 1034733471 /nfs/dbraw/zinc/73/34/71/1034733471.db2.gz YKHOBHGGGCSDLK-WZUFQYTHSA-N -1 0 342.366 4.274 20 30 EIEDRM Cc1nn(C(C)(C)C)c(C)c1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000080458202 1036418098 /nfs/dbraw/zinc/41/80/98/1036418098.db2.gz QYLBIASCVZLITM-CYBMUJFWSA-N -1 0 344.484 4.325 20 30 EIEDRM C[C@](CC(=O)[O-])(C(=O)Nc1ccc(C#N)cc1Cl)C1CCCCC1 ZINC000486532402 1036757661 /nfs/dbraw/zinc/75/76/61/1036757661.db2.gz BXQUALKJAIHGLV-GOSISDBHSA-N -1 0 348.830 4.211 20 30 EIEDRM CC(=O)c1cc(C([O-])=C(C#N)c2nc3ccccc3s2)c(C)nc1C ZINC000486991529 1036941741 /nfs/dbraw/zinc/94/17/41/1036941741.db2.gz WWUYUDQCTQIFEF-HNNXBMFYSA-N -1 0 349.415 4.001 20 30 EIEDRM C=CCCC1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCC1 ZINC000909944569 1037208202 /nfs/dbraw/zinc/20/82/02/1037208202.db2.gz LGHAGINPRBOGJD-UHFFFAOYSA-N -1 0 333.472 4.054 20 30 EIEDRM C=C(C)C(C)(C)C(=O)N1CCC([C@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000910030623 1037266512 /nfs/dbraw/zinc/26/65/12/1037266512.db2.gz AHEQMOZCICKCMH-GOSISDBHSA-N -1 0 343.467 4.086 20 30 EIEDRM C=C(C)C(C)(C)C(=O)N1CCC([C@@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000910030625 1037267904 /nfs/dbraw/zinc/26/79/04/1037267904.db2.gz AHEQMOZCICKCMH-SFHVURJKSA-N -1 0 343.467 4.086 20 30 EIEDRM C=CCCCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000605076917 1037652605 /nfs/dbraw/zinc/65/26/05/1037652605.db2.gz MMRASGGTFDVFGY-UHFFFAOYSA-N -1 0 346.843 4.233 20 30 EIEDRM CCc1nc(C)c(C([O-])=C(C#N)c2nc3cc(F)ccc3s2)s1 ZINC000592973329 1037882448 /nfs/dbraw/zinc/88/24/48/1037882448.db2.gz DAFWEAJNEVALOZ-JTQLQIEISA-N -1 0 345.424 4.253 20 30 EIEDRM CCOc1cccc(C([O-])=C(C#N)c2nc3cc(F)ccc3s2)c1 ZINC000592974036 1037884084 /nfs/dbraw/zinc/88/40/84/1037884084.db2.gz MOVNADOVRSHOFQ-AWEZNQCLSA-N -1 0 340.379 4.324 20 30 EIEDRM COc1ccc(C([O-])=C(C#N)c2nc3cc(F)ccc3s2)cc1F ZINC000592974671 1037884316 /nfs/dbraw/zinc/88/43/16/1037884316.db2.gz WTVRGLGMEMOZTJ-LLVKDONJSA-N -1 0 344.342 4.073 20 30 EIEDRM COc1ccc(F)cc1C([O-])=C(C#N)c1nc2cc(F)ccc2s1 ZINC000592974752 1037884662 /nfs/dbraw/zinc/88/46/62/1037884662.db2.gz YRUBZZBQMHQVNL-LBPRGKRZSA-N -1 0 344.342 4.073 20 30 EIEDRM N#CC(=C([O-])c1cccc(OC(F)F)c1)c1nc2ccccc2s1 ZINC000046441553 1038209397 /nfs/dbraw/zinc/20/93/97/1038209397.db2.gz GVRPCUMOFFQKBO-GFCCVEGCSA-N -1 0 344.342 4.388 20 30 EIEDRM Cc1csc(C(C#N)=C([O-])c2sc3nccc(C)c3c2C)n1 ZINC000489894136 1038260192 /nfs/dbraw/zinc/26/01/92/1038260192.db2.gz ZQFZHRRMDBRVHY-LLVKDONJSA-N -1 0 327.434 4.168 20 30 EIEDRM 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