smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1sccc1[N-]/N=C(\C#N)S(=O)(=O)c1cccs1 ZINC000002151682 204027894 /nfs/dbraw/zinc/02/78/94/204027894.db2.gz TYAUIXPYQSXZBS-OQLLNIDSSA-N -1 0 355.422 2.319 50 30 FEEARM COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc(OC)c1OC ZINC000008227938 204322702 /nfs/dbraw/zinc/32/27/02/204322702.db2.gz BVXJUZARXFRZHU-UBKPWBPPSA-N -1 0 362.333 2.494 50 30 FEEARM COc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000017249585 204653008 /nfs/dbraw/zinc/65/30/08/204653008.db2.gz SLSADYNITBXPOO-QGZVFWFLSA-N -1 0 367.357 2.358 50 30 FEEARM N#Cc1cc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])c([N+](=O)[O-])cc1C#N ZINC000038163829 205039548 /nfs/dbraw/zinc/03/95/48/205039548.db2.gz KWMWKULUWJGKNO-QGMBQPNBSA-N -1 0 352.266 2.398 50 30 FEEARM COc1cccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1 ZINC000058187903 205257126 /nfs/dbraw/zinc/25/71/26/205257126.db2.gz JEBXUFCCTGNUHV-SNVBAGLBSA-N -1 0 358.416 2.254 50 30 FEEARM O=C1C(=O)N(CCO)[C@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102703727 543078367 /nfs/dbraw/zinc/07/83/67/543078367.db2.gz YITBUDHRGLAEHQ-IBOXJLQUSA-N -1 0 373.792 2.460 50 30 FEEARM CCc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)s1 ZINC000054487844 523870971 /nfs/dbraw/zinc/87/09/71/523870971.db2.gz SENUUZAJYKPLNU-UHFFFAOYSA-N -1 0 373.477 2.408 50 30 FEEARM COc1ccc([C@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000170617026 546166282 /nfs/dbraw/zinc/16/62/82/546166282.db2.gz SIOFJTNPQPNODW-MSOLQXFVSA-N -1 0 370.430 2.317 50 30 FEEARM N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(c2nc(=O)[n-][nH]2)CC1 ZINC000287632753 552028100 /nfs/dbraw/zinc/02/81/00/552028100.db2.gz HFVCMYSTJBLTBT-UHFFFAOYSA-N -1 0 374.326 2.319 50 30 FEEARM COc1ccc([C@@H](O)/C(=N/[O-])c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000005315649 539408242 /nfs/dbraw/zinc/40/82/42/539408242.db2.gz NFLIYGZDJLIMLV-ZFMLPXDISA-N -1 0 359.769 2.497 50 30 FEEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)OCCO3)c1 ZINC000040145341 540007343 /nfs/dbraw/zinc/00/73/43/540007343.db2.gz BXZKZZSNUNRGIX-UHFFFAOYSA-N -1 0 361.375 2.354 50 30 FEEARM Cc1ccccc1CN1CCN(C(=O)c2c[n-]c(=O)c(C#N)c2C)CC1 ZINC000072431044 541812400 /nfs/dbraw/zinc/81/24/00/541812400.db2.gz BEDXUGMVSPKHGB-UHFFFAOYSA-N -1 0 350.422 2.234 50 30 FEEARM C=CCn1c(=O)c2ccc(C(=O)NCCC3=CCOCC3)cc2[n-]c1=S ZINC000121366418 203781223 /nfs/dbraw/zinc/78/12/23/203781223.db2.gz QEZRXWHUOBZPRP-UHFFFAOYSA-N -1 0 371.462 2.338 50 30 FEEARM O=C([O-])C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000002235782 204029838 /nfs/dbraw/zinc/02/98/38/204029838.db2.gz WDFYTWKFORQRRZ-UHFFFAOYSA-N -1 0 370.789 2.289 50 30 FEEARM CC(=O)c1cccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)c1 ZINC000005444086 204210061 /nfs/dbraw/zinc/21/00/61/204210061.db2.gz AFWSHMAZXZWIQX-PGMHBOJBSA-N -1 0 365.418 2.147 50 30 FEEARM Cc1ccc(CNC(=O)c2c([O-])c3ccccc3n(CCC#N)c2=O)o1 ZINC000170624771 206133000 /nfs/dbraw/zinc/13/30/00/206133000.db2.gz GIJKEBHKOMKXFE-UHFFFAOYSA-N -1 0 351.362 2.452 50 30 FEEARM CC(C)c1cc(C(=O)[N-]S(=O)(=O)c2ccccc2Cn2ccnc2)[nH]n1 ZINC000095469296 542972683 /nfs/dbraw/zinc/97/26/83/542972683.db2.gz PWYKGVRGGVCUKS-UHFFFAOYSA-N -1 0 373.438 2.471 50 30 FEEARM CC(=O)Nc1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000007735181 519738467 /nfs/dbraw/zinc/73/84/67/519738467.db2.gz WNESHNFMDQHURO-AWEZNQCLSA-N -1 0 357.391 2.443 50 30 FEEARM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)C1CCCCC1 ZINC000058071499 525402055 /nfs/dbraw/zinc/40/20/55/525402055.db2.gz ZNIGJNKBWHTCFK-UHFFFAOYSA-N -1 0 365.455 2.415 50 30 FEEARM C[C@H](OCC1CC1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000068335985 525898556 /nfs/dbraw/zinc/89/85/56/525898556.db2.gz OOIAGTQUJCCXLK-JTQLQIEISA-N -1 0 352.412 2.032 50 30 FEEARM COc1cc(C(=O)[N-]S(C)(=O)=O)ccc1OCc1c(C)noc1C ZINC000048479392 570956292 /nfs/dbraw/zinc/95/62/92/570956292.db2.gz ZDUUMEZXDKZYSR-UHFFFAOYSA-N -1 0 354.384 2.143 50 30 FEEARM COc1cccc(/C=N/n2cnnc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000001117327 539338870 /nfs/dbraw/zinc/33/88/70/539338870.db2.gz QDSCBFHNSOCMOI-ZVBGSRNCSA-N -1 0 352.350 2.446 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccccc2NC(=O)CC)C1=O ZINC000009009562 539495765 /nfs/dbraw/zinc/49/57/65/539495765.db2.gz GIZIIYGNAOUQQJ-FOWTUZBSSA-N -1 0 370.409 2.376 50 30 FEEARM CCOc1cc(C#N)ccc1Oc1ccc(S(N)(=O)=O)cc1C(=O)[O-] ZINC000013276109 539586145 /nfs/dbraw/zinc/58/61/45/539586145.db2.gz JKWKADJNCDKDTP-UHFFFAOYSA-N -1 0 362.363 2.095 50 30 FEEARM O=[N+]([O-])c1ccc([O-])c(/C=N/[C@@H]2CCO[C@H](OCc3ccccc3)[C@@H]2O)c1 ZINC000034133072 539977119 /nfs/dbraw/zinc/97/71/19/539977119.db2.gz ZMSXHIFFAZWZHY-KAZILJBQSA-N -1 0 372.377 2.412 50 30 FEEARM COc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)/C(=C/N(C)C)C2=O ZINC000001407109 204004748 /nfs/dbraw/zinc/00/47/48/204004748.db2.gz OVMXIHPQBIAKRT-PGJNLMOESA-N -1 0 358.316 2.065 50 30 FEEARM CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc3ccccc3c2O)c1=O ZINC000002598006 204045025 /nfs/dbraw/zinc/04/50/25/204045025.db2.gz DBCAOOFAXIZXLO-UFFVCSGVSA-N -1 0 362.393 2.325 50 30 FEEARM N#Cc1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)C(F)F)cc2)c1 ZINC000006315732 204245084 /nfs/dbraw/zinc/24/50/84/204245084.db2.gz LBLJEKJYFKVJAN-UHFFFAOYSA-N -1 0 372.374 2.355 50 30 FEEARM CC[C@H](C)NC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/[O-])OCO2 ZINC000100755430 206225156 /nfs/dbraw/zinc/22/51/56/206225156.db2.gz ZPWIBHPEJSDTOH-KECVIQKOSA-N -1 0 367.471 2.379 50 30 FEEARM CCN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000095461488 542971573 /nfs/dbraw/zinc/97/15/73/542971573.db2.gz HBYAJDWLDFJNRY-GFCCVEGCSA-N -1 0 366.361 2.071 50 30 FEEARM N#Cc1cccc([C@@H]2CN(C(=O)NC3CCC(C(=O)[O-])CC3)CCO2)c1 ZINC000262944459 328902266 /nfs/dbraw/zinc/90/22/66/328902266.db2.gz ADFQONHQJAPTAG-PREGVCBESA-N -1 0 357.410 2.285 50 30 FEEARM CC[C@H](C)N(CC(=O)[O-])S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000271079469 329660286 /nfs/dbraw/zinc/66/02/86/329660286.db2.gz QGNIEMQTKANSEN-VIFPVBQESA-N -1 0 364.345 2.451 50 30 FEEARM C[C@@H](OC1CCCCCC1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000161098280 546099629 /nfs/dbraw/zinc/09/96/29/546099629.db2.gz YKLNXYMOWIWENE-CYBMUJFWSA-N -1 0 350.440 2.491 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2c2cccc(C#N)c2)cc1 ZINC000170650442 546168614 /nfs/dbraw/zinc/16/86/14/546168614.db2.gz FABAKQSHTGGTAH-ROUUACIJSA-N -1 0 368.414 2.369 50 30 FEEARM N#Cc1cccc([C@H]2C[C@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000170650445 546169145 /nfs/dbraw/zinc/16/91/45/546169145.db2.gz RVVZWFHKWXTEDV-QZTJIDSGSA-N -1 0 365.414 2.180 50 30 FEEARM CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C(=O)[O-])ccc1C ZINC000585091575 570779648 /nfs/dbraw/zinc/77/96/48/570779648.db2.gz RKECPZYSBKSRJM-HEHNFIMWSA-N -1 0 356.378 2.369 50 30 FEEARM N#CC(C(=O)CCN1C(=O)c2ccccc2C1=O)=C([O-])c1ccccc1F ZINC000103483238 570850490 /nfs/dbraw/zinc/85/04/90/570850490.db2.gz MGDWYGPLKJPYOF-OAHLLOKOSA-N -1 0 364.332 2.404 50 30 FEEARM O=C(CC[C@@H]1CCCO1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048536407 570957137 /nfs/dbraw/zinc/95/71/37/570957137.db2.gz JRPIOZDITIRWPL-LBPRGKRZSA-N -1 0 355.412 2.452 50 30 FEEARM N#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000004724079 539391560 /nfs/dbraw/zinc/39/15/60/539391560.db2.gz RGIZWEJLZIKWOT-FOWTUZBSSA-N -1 0 363.398 2.420 50 30 FEEARM C=CCn1c(=O)[nH]c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O ZINC000009041344 539496851 /nfs/dbraw/zinc/49/68/51/539496851.db2.gz CZAGSXVMVVKPMP-QGZVFWFLSA-N -1 0 366.421 2.289 50 30 FEEARM CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)NCC#Cc1ccccc1 ZINC000032802817 539953817 /nfs/dbraw/zinc/95/38/17/539953817.db2.gz SBEQDRVLQFYIBV-UHFFFAOYSA-N -1 0 352.419 2.178 50 30 FEEARM CCc1ccsc1C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000066517359 541330988 /nfs/dbraw/zinc/33/09/88/541330988.db2.gz XXPFZZQCJBXCMT-UHFFFAOYSA-N -1 0 373.477 2.408 50 30 FEEARM N#Cc1c(N)nc2c(c1-c1cnc(NCC(=O)[O-])nc1)COc1ccccc1-2 ZINC000071767755 541772109 /nfs/dbraw/zinc/77/21/09/541772109.db2.gz LUFGHBNUMRJDBE-UHFFFAOYSA-N -1 0 374.360 2.048 50 30 FEEARM COc1cccc(/C=N/n2c([O-])nc3c4ccccc4[nH]c3c2=O)c1O ZINC000002286082 204031663 /nfs/dbraw/zinc/03/16/63/204031663.db2.gz ZDURUGIGYUYODR-DJKKODMXSA-N -1 0 350.334 2.180 50 30 FEEARM NC(=S)N=NCc1cc(Br)c([O-])c(Br)c1O ZINC000006132349 204237993 /nfs/dbraw/zinc/23/79/93/204237993.db2.gz UTJSDBUUDHPLQY-SWGQDTFXSA-N -1 0 369.038 2.201 50 30 FEEARM C/C(=N\c1ccccc1/N=C\c1ccnn1C)c1c([O-])[nH]c(=O)sc1=O ZINC000036621241 205018233 /nfs/dbraw/zinc/01/82/33/205018233.db2.gz ICMCZPNWNBZILD-URNXOSEYSA-N -1 0 369.406 2.127 50 30 FEEARM COc1cccc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1OC ZINC000042304662 205095419 /nfs/dbraw/zinc/09/54/19/205095419.db2.gz SFBDKAUTNVBNEC-DHZHZOJOSA-N -1 0 372.402 2.094 50 30 FEEARM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)COc2ccc3c(c2)CCC3)cc1 ZINC000042308272 205095775 /nfs/dbraw/zinc/09/57/75/205095775.db2.gz BYBPMVHWFHGNHU-UHFFFAOYSA-N -1 0 370.430 2.072 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccccc1Cl)c1ccc2c(c1)NC(=O)CO2 ZINC000048577030 205164394 /nfs/dbraw/zinc/16/43/94/205164394.db2.gz ZJIOWQBGVSVFII-UHFFFAOYSA-N -1 0 366.782 2.364 50 30 FEEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC(c3ccccc3)=NO2)cc1 ZINC000048504015 205164548 /nfs/dbraw/zinc/16/45/48/205164548.db2.gz QHYQPGYHCZLLFG-MRXNPFEDSA-N -1 0 355.375 2.397 50 30 FEEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000004688074 132306180 /nfs/dbraw/zinc/30/61/80/132306180.db2.gz UPUOTQBVDWEFKD-GZTJUZNOSA-N -1 0 370.368 2.336 50 30 FEEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NC3CC3)c(=O)[n-]2)cc1 ZINC000034764260 518709358 /nfs/dbraw/zinc/70/93/58/518709358.db2.gz KDZYSMBYAGKYTE-UHFFFAOYSA-N -1 0 354.410 2.410 50 30 FEEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cccc(OCC(F)F)n1 ZINC000127820570 526505615 /nfs/dbraw/zinc/50/56/15/526505615.db2.gz ZNUZIUFQDAREHM-LBPRGKRZSA-N -1 0 351.353 2.497 50 30 FEEARM C=CCNC(=O)c1c([O-])c2cccnc2n(-c2ccc(OC)cc2)c1=O ZINC000101723321 570822420 /nfs/dbraw/zinc/82/24/20/570822420.db2.gz FUWJLOGUYJAHNG-UHFFFAOYSA-N -1 0 351.362 2.016 50 30 FEEARM Cc1ccc(C(=O)NCC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)s1 ZINC000048496923 570956600 /nfs/dbraw/zinc/95/66/00/570956600.db2.gz MOSKCILLQZLCRL-UHFFFAOYSA-N -1 0 363.420 2.003 50 30 FEEARM CNC(=O)c1ccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000048503790 570956698 /nfs/dbraw/zinc/95/66/98/570956698.db2.gz RNFKJFZGMKQHIQ-WDZFZDKYSA-N -1 0 369.402 2.276 50 30 FEEARM COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1 ZINC000001303853 539341159 /nfs/dbraw/zinc/34/11/59/539341159.db2.gz QVYULPNGILFDRJ-GIJQJNRQSA-N -1 0 354.322 2.210 50 30 FEEARM CCc1ncc(C(=O)[N-]S(=O)(=O)c2cccc(C(=O)OC)c2)s1 ZINC000058194344 540832697 /nfs/dbraw/zinc/83/26/97/540832697.db2.gz LXWYAWVMEVBQJX-UHFFFAOYSA-N -1 0 354.409 2.186 50 30 FEEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/CCCN2CCOCC2)c1 ZINC000004614575 204150615 /nfs/dbraw/zinc/15/06/15/204150615.db2.gz UBASJSGUIHVLHC-MHWRWJLKSA-N -1 0 372.219 2.204 50 30 FEEARM N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nc1N ZINC000004935438 204177715 /nfs/dbraw/zinc/17/77/15/204177715.db2.gz SRDGNXIJKVXIPV-UHFFFAOYSA-N -1 0 363.786 2.013 50 30 FEEARM COc1ccc(-c2nc(NCc3nnc4ccccn43)[n-]c(=O)c2C#N)cc1 ZINC000040129993 205058560 /nfs/dbraw/zinc/05/85/60/205058560.db2.gz YLDUKROPAOJBFA-UHFFFAOYSA-N -1 0 373.376 2.384 50 30 FEEARM Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2)cc1S(C)(=O)=O ZINC000048597432 205165287 /nfs/dbraw/zinc/16/52/87/205165287.db2.gz NXPZHKRQQCGIAG-UHFFFAOYSA-N -1 0 367.448 2.233 50 30 FEEARM N#CCN1CCc2ccc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)cc21 ZINC000065565272 205359587 /nfs/dbraw/zinc/35/95/87/205359587.db2.gz SXXZQOOVTAHZFA-UHFFFAOYSA-N -1 0 357.391 2.072 50 30 FEEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)[O-])cc1 ZINC000020611663 206342870 /nfs/dbraw/zinc/34/28/70/206342870.db2.gz WQHFNPMNTUUPBO-KRWDZBQOSA-N -1 0 367.357 2.358 50 30 FEEARM CC(C)[C@@H](C#N)NC(=O)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000084370650 542712193 /nfs/dbraw/zinc/71/21/93/542712193.db2.gz YHXANNRFPRKQLS-CYBMUJFWSA-N -1 0 364.452 2.222 50 30 FEEARM CC(=O)Nc1ccc(/C=C\C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000098054822 543019147 /nfs/dbraw/zinc/01/91/47/543019147.db2.gz PQSDNAZRNUWSCV-WDZFZDKYSA-N -1 0 369.402 2.035 50 30 FEEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](NCc1noc(-c3ccco3)n1)C2 ZINC000067726377 519289564 /nfs/dbraw/zinc/28/95/64/519289564.db2.gz JVMWSFBLYYWEGM-NSHDSACASA-N -1 0 369.381 2.057 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)CCc2cccs2)c1 ZINC000095361056 525273562 /nfs/dbraw/zinc/27/35/62/525273562.db2.gz XADAVTLTWZEQTE-UHFFFAOYSA-N -1 0 373.477 2.430 50 30 FEEARM Cc1n[n-]c(=NN=Cc2ccccc2O)nc1NN=Cc1ccccc1O ZINC000027988829 526352188 /nfs/dbraw/zinc/35/21/88/526352188.db2.gz NIEYCZJFFIQJHT-ROUMAOROSA-N -1 0 363.381 2.483 50 30 FEEARM O=C([O-])COc1ccccc1C=NN1CCN(Cc2ccccc2)CC1 ZINC000238900285 527619545 /nfs/dbraw/zinc/61/95/45/527619545.db2.gz IOSKDDSUQPGRIV-UHFFFAOYSA-N -1 0 353.422 2.302 50 30 FEEARM COc1cccc(NC(=O)[C@H](C#N)C(=O)c2cnc(C(F)(F)F)nc2)c1 ZINC000123839506 571191238 /nfs/dbraw/zinc/19/12/38/571191238.db2.gz IYFQGCRWGSUXMD-GFCCVEGCSA-N -1 0 364.283 2.465 50 30 FEEARM C=C(C)C[C@H]1N(c2cccc(OC)c2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002218248 539345665 /nfs/dbraw/zinc/34/56/65/539345665.db2.gz NAMJXTOLLRLBNM-FLXNRXMOSA-N -1 0 355.390 2.401 50 30 FEEARM C/C(=N\N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(Br)cc1 ZINC000004709246 204157958 /nfs/dbraw/zinc/15/79/58/204157958.db2.gz BTWUVWNJCQXANQ-NPVNMOQSSA-N -1 0 370.228 2.235 50 30 FEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1 ZINC000036366137 204354730 /nfs/dbraw/zinc/35/47/30/204354730.db2.gz DRCLUSVNPBNVQP-GOSISDBHSA-N -1 0 371.437 2.196 50 30 FEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000004311649 206173833 /nfs/dbraw/zinc/17/38/33/206173833.db2.gz XVWCAEMLHDZFLM-INIZCTEOSA-N -1 0 355.321 2.489 50 30 FEEARM CCS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1 ZINC000012552409 206294341 /nfs/dbraw/zinc/29/43/41/206294341.db2.gz 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CC(C)(C)n1cnc(=NC(=O)N2CCC(Oc3cccc(C#N)c3)CC2)[n-]1 ZINC000329761475 554001043 /nfs/dbraw/zinc/00/10/43/554001043.db2.gz RLMDZXVPHBBJBA-UHFFFAOYSA-N -1 0 368.441 2.980 50 30 FEEARM O=C([O-])COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000102044884 570826076 /nfs/dbraw/zinc/82/60/76/570826076.db2.gz PXKQQCIOVIWVST-CQSZACIVSA-N -1 0 355.350 2.143 50 30 FEEARM CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)C1CCCC1 ZINC000048506035 570956638 /nfs/dbraw/zinc/95/66/38/570956638.db2.gz GIHAVIFCZVNLBM-MRXNPFEDSA-N -1 0 363.439 2.039 50 30 FEEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)c1ccc([S@](C)=O)cc1 ZINC000048677115 570958344 /nfs/dbraw/zinc/95/83/44/570958344.db2.gz YHTSOCNYUUSHGD-HSZRJFAPSA-N -1 0 366.464 2.105 50 30 FEEARM CC1(C)CC(=O)c2cc(C#N)c(=O)n(-c3ccc(CC(=O)[O-])cc3)c2C1 ZINC000032985422 539962252 /nfs/dbraw/zinc/96/22/52/539962252.db2.gz IKJOBTXQSBFCSI-UHFFFAOYSA-N -1 0 350.374 2.491 50 30 FEEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)C1CCN(CC(F)(F)F)CC1 ZINC000040153184 540007973 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FEEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC2(CC(=O)N(CC(C)C)C2)CC1 ZINC000091779832 542825300 /nfs/dbraw/zinc/82/53/00/542825300.db2.gz PEAHKIKKZUUHPN-UHFFFAOYSA-N -1 0 370.453 2.078 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CN[C@@H](CC)Cc2c[nH]c3ccccc23)C1=O ZINC000019943244 518838710 /nfs/dbraw/zinc/83/87/10/518838710.db2.gz AFGPOBMSOGZVCB-QXPQOBGOSA-N -1 0 366.421 2.227 50 30 FEEARM CCc1nc(CC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)cs1 ZINC000065763615 522242021 /nfs/dbraw/zinc/24/20/21/522242021.db2.gz AGQGHDKHOLLEOR-UHFFFAOYSA-N -1 0 368.436 2.380 50 30 FEEARM C[C@@H](OC[C@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000069284127 525910210 /nfs/dbraw/zinc/91/02/10/525910210.db2.gz HRHJOVOCULFITF-IUODEOHRSA-N -1 0 353.440 2.405 50 30 FEEARM COc1cc(C#N)ccc1OCC(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21 ZINC000263727622 549926807 /nfs/dbraw/zinc/92/68/07/549926807.db2.gz PAAXHLQUTWDZKX-ILXRZTDVSA-N -1 0 358.394 2.190 50 30 FEEARM O=C(CC[C@H]1CCCO1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048536408 570956972 /nfs/dbraw/zinc/95/69/72/570956972.db2.gz JRPIOZDITIRWPL-GFCCVEGCSA-N -1 0 355.412 2.452 50 30 FEEARM Cc1sc2ncn(N=Cc3ccc(OCC(=O)[O-])cc3)c(=O)c2c1C ZINC000606442744 605148601 /nfs/dbraw/zinc/14/86/01/605148601.db2.gz VDOXNZBAXOSKHY-UHFFFAOYSA-N -1 0 357.391 2.420 50 30 FEEARM CCOc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)[O-] ZINC000005652022 539414513 /nfs/dbraw/zinc/41/45/13/539414513.db2.gz OUWMFEQJFAZSPQ-ZROIWOOFSA-N -1 0 357.366 2.064 50 30 FEEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1OC ZINC000017150117 539640009 /nfs/dbraw/zinc/64/00/09/539640009.db2.gz ODHKWKBHJBTIAQ-ATVHPVEESA-N -1 0 362.385 2.477 50 30 FEEARM N#Cc1ccsc1[N-]C(=O)c1ccc(S(=O)(=O)N2CCCC2)o1 ZINC000024844640 539743234 /nfs/dbraw/zinc/74/32/34/539743234.db2.gz SHLVGPHSIDOGPD-UHFFFAOYSA-N -1 0 351.409 2.250 50 30 FEEARM COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)cc(Br)c1OCC#N ZINC000096580186 209891568 /nfs/dbraw/zinc/89/15/68/209891568.db2.gz VQQFVGKKWRKBOP-JOYOIKCWSA-N -1 0 373.228 2.148 50 30 FEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1 ZINC000002825661 206938974 /nfs/dbraw/zinc/93/89/74/206938974.db2.gz GCMRCCNEPIXZQI-UHFFFAOYSA-N -1 0 357.457 2.211 50 30 FEEARM C[C@H](C(=O)[N-]S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000054422101 208455752 /nfs/dbraw/zinc/45/57/52/208455752.db2.gz AFTVYCGCBROKFF-LLVKDONJSA-N -1 0 371.411 2.333 50 30 FEEARM C=CCc1ccccc1OC[C@@H](O)CNC(=O)c1ccccc1C(=O)[O-] ZINC000002197750 519146510 /nfs/dbraw/zinc/14/65/10/519146510.db2.gz YKYKIKZMWOUNDG-HNNXBMFYSA-N -1 0 355.390 2.283 50 30 FEEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCc1noc(-c3ccco3)n1)C2 ZINC000067726373 519289335 /nfs/dbraw/zinc/28/93/35/519289335.db2.gz JVMWSFBLYYWEGM-LLVKDONJSA-N -1 0 369.381 2.057 50 30 FEEARM CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)CC[C@H]1NC(=O)NC1=O ZINC000328596569 519348173 /nfs/dbraw/zinc/34/81/73/519348173.db2.gz DBTWPQCXIHLOSO-JLVNDZCYSA-N -1 0 369.374 2.158 50 30 FEEARM CO[C@H](C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000083897634 571057683 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FEEARM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)COC2CCCCC2)c1 ZINC000058189375 522245232 /nfs/dbraw/zinc/24/52/32/522245232.db2.gz AIRQGCANLCCQSW-UHFFFAOYSA-N -1 0 355.412 2.468 50 30 FEEARM COc1cccc(S(=O)(=O)[N-]C(=O)c2cccc(C[S@@](C)=O)c2)c1 ZINC000058186971 526243188 /nfs/dbraw/zinc/24/31/88/526243188.db2.gz XZRUVZFGOKVWMJ-QHCPKHFHSA-N -1 0 367.448 2.267 50 30 FEEARM COc1cc(C)ccc1OCC(=O)[N-]S(=O)(=O)c1c(C)noc1C ZINC000084146198 571075548 /nfs/dbraw/zinc/07/55/48/571075548.db2.gz FJRRRLBXAAGGBS-UHFFFAOYSA-N -1 0 354.384 2.333 50 30 FEEARM CCOCCCn1cc(C(=O)c2cc(OC)ccc2[O-])cc(C#N)c1=O ZINC000003250975 539362058 /nfs/dbraw/zinc/36/20/58/539362058.db2.gz ZBGYSZYOXDPXTK-UHFFFAOYSA-N -1 0 356.378 2.092 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000004289723 539381545 /nfs/dbraw/zinc/38/15/45/539381545.db2.gz HXPSLNNHOUFWPT-UHFFFAOYSA-N -1 0 374.418 2.174 50 30 FEEARM CCOc1cc(/C=C2\C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)[O-] ZINC000013914831 539592579 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368.414 2.153 50 30 FEEARM COc1ccc(OC)c(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)c1 ZINC000075104842 542152659 /nfs/dbraw/zinc/15/26/59/542152659.db2.gz HMLCGGHITPADCK-UHFFFAOYSA-N -1 0 364.427 2.328 50 30 FEEARM N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCC(=O)NCC(=O)[O-] ZINC000008382613 207230972 /nfs/dbraw/zinc/23/09/72/207230972.db2.gz XMWZYMLIKCZBKL-UHFFFAOYSA-N -1 0 359.329 2.142 50 30 FEEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036358894 207255673 /nfs/dbraw/zinc/25/56/73/207255673.db2.gz NDDYHHUEGCYZDQ-IBGZPJMESA-N -1 0 371.437 2.045 50 30 FEEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(OCC)cc2)c1=O ZINC000009334801 207267337 /nfs/dbraw/zinc/26/73/37/207267337.db2.gz KLTSQGQBBKDFFQ-DHZHZOJOSA-N -1 0 358.394 2.337 50 30 FEEARM N#Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCCO3)cc1 ZINC000012557038 207393757 /nfs/dbraw/zinc/39/37/57/207393757.db2.gz YSCXTFRQLKTMCN-UHFFFAOYSA-N -1 0 374.374 2.219 50 30 FEEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)c2ccc3c(C)nn(C)c3n2)s1 ZINC000095461531 209054015 /nfs/dbraw/zinc/05/40/15/209054015.db2.gz NDVMQJLEKMFFLO-UHFFFAOYSA-N -1 0 365.440 2.044 50 30 FEEARM Cc1cc(Br)ccc1S(=O)(=O)[N-]c1c(C#N)cnn1C ZINC000156287103 545614706 /nfs/dbraw/zinc/61/47/06/545614706.db2.gz AQSMEESEUHXYJJ-UHFFFAOYSA-N -1 0 355.217 2.164 50 30 FEEARM C[C@@H]1c2ccccc2O[C@@H]1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159976578 545996631 /nfs/dbraw/zinc/99/66/31/545996631.db2.gz CPGVDWZUCGQURE-HWPZZCPQSA-N -1 0 360.366 2.067 50 30 FEEARM COc1cc(C=Nn2cnnc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000252624267 549675015 /nfs/dbraw/zinc/67/50/15/549675015.db2.gz PKKDBCICIKRBEN-UHFFFAOYSA-N -1 0 352.350 2.446 50 30 FEEARM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1 ZINC000001170268 539340303 /nfs/dbraw/zinc/34/03/03/539340303.db2.gz PEEHNTRLFXRHMA-FHXOWUIVSA-N -1 0 362.407 2.159 50 30 FEEARM CC(C)(O)C#Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])s1 ZINC000004697996 539390201 /nfs/dbraw/zinc/39/02/01/539390201.db2.gz WRHUQOPMNUITFJ-OAHLLOKOSA-N -1 0 357.431 2.296 50 30 FEEARM Cc1nc(-c2ccccc2)sc1C(=O)Nc1nc(S(C)(=O)=O)n[n-]1 ZINC000058099042 540829314 /nfs/dbraw/zinc/82/93/14/540829314.db2.gz CUFCPEGKAVHYCQ-UHFFFAOYSA-N -1 0 363.424 2.276 50 30 FEEARM CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[n-]2)cc1 ZINC000005238957 207088795 /nfs/dbraw/zinc/08/87/95/207088795.db2.gz AWVWIMSPFXDCCD-UHFFFAOYSA-N -1 0 358.423 2.333 50 30 FEEARM CCc1ccc([C@@H](C)NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc1 ZINC000032776402 208042111 /nfs/dbraw/zinc/04/21/11/208042111.db2.gz HYWYTPVFDCQHNF-LLVKDONJSA-N -1 0 356.451 2.482 50 30 FEEARM CC(=O)c1cccc(O[C@H](C)C(=O)[N-]S(=O)(=O)C2CCOCC2)c1 ZINC000058184395 518456878 /nfs/dbraw/zinc/45/68/78/518456878.db2.gz NWFVHDFZPSIWFN-GFCCVEGCSA-N -1 0 355.412 2.122 50 30 FEEARM CCS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)C2CCCCC2)cc1 ZINC000058080557 521687712 /nfs/dbraw/zinc/68/77/12/521687712.db2.gz XDDOHHRASTVXOI-UHFFFAOYSA-N -1 0 359.469 2.447 50 30 FEEARM O=C1C2=C(CCCC2)C(=O)N1c1cc2c(=O)c(C=N[O-])coc2cc1F ZINC000252617494 549675044 /nfs/dbraw/zinc/67/50/44/549675044.db2.gz KUEVBPGAXVBQRY-UHFFFAOYSA-N -1 0 356.309 2.484 50 30 FEEARM COc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c(OC)c1 ZINC000048505083 570956558 /nfs/dbraw/zinc/95/65/58/570956558.db2.gz BLRLYQLJVLEJOV-UHFFFAOYSA-N -1 0 360.391 2.410 50 30 FEEARM CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])s1 ZINC000004697995 539390485 /nfs/dbraw/zinc/39/04/85/539390485.db2.gz WRHUQOPMNUITFJ-HNNXBMFYSA-N -1 0 357.431 2.296 50 30 FEEARM CCOc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)/C(=C/N(C)C)C2=O ZINC000012860496 539576461 /nfs/dbraw/zinc/57/64/61/539576461.db2.gz LCZNRHJSPDWWLG-MSKHEQNASA-N -1 0 372.343 2.455 50 30 FEEARM C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000015012749 539609698 /nfs/dbraw/zinc/60/96/98/539609698.db2.gz AYOOVBWTDOQHAP-ZROIWOOFSA-N -1 0 361.375 2.218 50 30 FEEARM CC[C@@H](C(=O)[N-]S(=O)(=O)N1CCC(C(=O)OC)CC1)c1ccccc1 ZINC000052766444 540487646 /nfs/dbraw/zinc/48/76/46/540487646.db2.gz BXDKMKVUIBRFTK-OAHLLOKOSA-N -1 0 368.455 2.267 50 30 FEEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000054422099 540589287 /nfs/dbraw/zinc/58/92/87/540589287.db2.gz AFTVYCGCBROKFF-NSHDSACASA-N -1 0 371.411 2.333 50 30 FEEARM O=C1C(=O)N(CCO)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102803309 209242690 /nfs/dbraw/zinc/24/26/90/209242690.db2.gz MDSXWIVCDNJVOE-IBOXJLQUSA-N -1 0 373.792 2.460 50 30 FEEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000102721924 209240507 /nfs/dbraw/zinc/24/05/07/209240507.db2.gz BAGVQABBARUCCW-GROYHEBESA-N -1 0 367.357 2.202 50 30 FEEARM Cc1nc(=O)[n-]c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N ZINC000032776343 208041746 /nfs/dbraw/zinc/04/17/46/208041746.db2.gz OIXLEHSJBMYSAN-UHFFFAOYSA-N -1 0 358.467 2.127 50 30 FEEARM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)/C=C/c2ccccc2C#N)cc1 ZINC000042308691 208291516 /nfs/dbraw/zinc/29/15/16/208291516.db2.gz PDQYWZGWRJKVGE-MDZDMXLPSA-N -1 0 351.387 2.089 50 30 FEEARM C[C@H](Oc1ccccc1C#N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-] ZINC000299747432 208341389 /nfs/dbraw/zinc/34/13/89/208341389.db2.gz CZJNSFPNSVQNRF-SUMWQHHRSA-N -1 0 350.374 2.364 50 30 FEEARM CNC(=O)c1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(OC)c2)cc1 ZINC000058187705 521796265 /nfs/dbraw/zinc/79/62/65/521796265.db2.gz JBZREDQTNSHCLK-DHZHZOJOSA-N -1 0 374.418 2.413 50 30 FEEARM COc1ccccc1N1CCN(/N=C\c2ccccc2OCC(=O)[O-])CC1 ZINC000004892935 524543750 /nfs/dbraw/zinc/54/37/50/524543750.db2.gz ONGBFKZWJGUXKH-STZFKDTASA-N -1 0 369.421 2.315 50 30 FEEARM C[C@H]1c2ccccc2O[C@@H]1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159976737 545997279 /nfs/dbraw/zinc/99/72/79/545997279.db2.gz CPGVDWZUCGQURE-QFYYESIMSA-N -1 0 360.366 2.067 50 30 FEEARM N#Cc1cccc([C@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000170650447 546168845 /nfs/dbraw/zinc/16/88/45/546168845.db2.gz RVVZWFHKWXTEDV-MSOLQXFVSA-N -1 0 365.414 2.180 50 30 FEEARM COc1cc(C#N)ccc1OCC(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000263727628 549927058 /nfs/dbraw/zinc/92/70/58/549927058.db2.gz PAAXHLQUTWDZKX-KFWWJZLASA-N -1 0 358.394 2.190 50 30 FEEARM O=C(NCc1ccccc1)c1n[n-]n(N=Cc2ccc(Cl)cc2)c1=O ZINC000108627203 570907614 /nfs/dbraw/zinc/90/76/14/570907614.db2.gz ZCMCRQOZFWVEMF-RGVLZGJSSA-N -1 0 355.785 2.449 50 30 FEEARM CCc1noc(C)c1C(=O)[N-]S(=O)(=O)c1cc(OC)ccc1OC ZINC000048493132 570956256 /nfs/dbraw/zinc/95/62/56/570956256.db2.gz CPQFYRBABIUYDA-UHFFFAOYSA-N -1 0 354.384 2.256 50 30 FEEARM C[C@@H](CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)NC(=O)c1ccccc1 ZINC000048598958 570957467 /nfs/dbraw/zinc/95/74/67/570957467.db2.gz VIKLNZBELKVORO-ZDUSSCGKSA-N -1 0 371.418 2.412 50 30 FEEARM C=CCOc1cc(Br)c(/C=C2\NC(=O)[N-]C2=O)cc1OC ZINC000015012640 539609054 /nfs/dbraw/zinc/60/90/54/539609054.db2.gz GLEHAWXNPUCGQK-YHYXMXQVSA-N -1 0 353.172 2.203 50 30 FEEARM N#CCOc1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000020628854 539676600 /nfs/dbraw/zinc/67/66/00/539676600.db2.gz SYZZCDGLAAFVTA-UHFFFAOYSA-N -1 0 360.391 2.407 50 30 FEEARM COc1cc(/C=N/NC(=S)NCc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000019795458 209609875 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O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)[C@H]1CCc2c[nH]nc2C1 ZINC000076906047 571139517 /nfs/dbraw/zinc/13/95/17/571139517.db2.gz IFLMKSZYQKMNQA-JTQLQIEISA-N -1 0 354.819 2.050 50 30 FEEARM COc1cc(Cl)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)[O-] ZINC000005027745 539400385 /nfs/dbraw/zinc/40/03/85/539400385.db2.gz HVNPHYHZISOELB-CQSZACIVSA-N -1 0 368.773 2.029 50 30 FEEARM COc1cc(F)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc1[N+](=O)[O-] ZINC000328596077 210110764 /nfs/dbraw/zinc/11/07/64/210110764.db2.gz QYJLVKSZHISGPH-UHFFFAOYSA-N -1 0 351.315 2.415 50 30 FEEARM COc1ccc(-c2nc(SCC(=O)NCC(C)C)[n-]c(=O)c2C#N)cc1 ZINC000030587786 539886616 /nfs/dbraw/zinc/88/66/16/539886616.db2.gz KXIBBVVHLXGIBD-UHFFFAOYSA-N -1 0 372.450 2.181 50 30 FEEARM Cc1cccc2c(=O)n(CC(=O)[N-]S(=O)(=O)c3ccccc3)cnc12 ZINC000040129656 540007643 /nfs/dbraw/zinc/00/76/43/540007643.db2.gz ASCFSEKWWCBZFL-UHFFFAOYSA-N -1 0 357.391 2.050 50 30 FEEARM Cn1nc(-c2csc(S(=O)(=O)[N-]c3cccc(C#N)c3)c2)ccc1=O ZINC000065128932 221171042 /nfs/dbraw/zinc/17/10/42/221171042.db2.gz BTFYAVUCJURGIO-UHFFFAOYSA-N -1 0 372.431 2.181 50 30 FEEARM CCc1nc(SCC(=O)N2CCCc3ccccc32)[n-]c(=O)c1C#N ZINC000005238908 132256836 /nfs/dbraw/zinc/25/68/36/132256836.db2.gz ZEFJTBDVJIREQM-UHFFFAOYSA-N -1 0 354.435 2.275 50 30 FEEARM C[C@@H](CCO)C1(C[N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)CCC1 ZINC000095986811 542985375 /nfs/dbraw/zinc/98/53/75/542985375.db2.gz OSKUSRWHISPDSB-NSHDSACASA-N -1 0 358.410 2.304 50 30 FEEARM COc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(CNC(C)=O)s1 ZINC000058048664 524311414 /nfs/dbraw/zinc/31/14/14/524311414.db2.gz KYCHRFSSMYUJEA-UHFFFAOYSA-N -1 0 368.436 2.086 50 30 FEEARM N#Cc1cccc(S(=O)(=O)[N-]C(=O)C[C@H]2OCCc3ccsc32)c1 ZINC000170621158 546167305 /nfs/dbraw/zinc/16/73/05/546167305.db2.gz HVFPKANQTAGBDM-CQSZACIVSA-N -1 0 362.432 2.129 50 30 FEEARM CNC(=O)C(C#N)=C([O-])c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000102389129 570831307 /nfs/dbraw/zinc/83/13/07/570831307.db2.gz QBCHXDJAAFIXDR-HNNXBMFYSA-N -1 0 369.446 2.320 50 30 FEEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)CCO2 ZINC000048460389 570955867 /nfs/dbraw/zinc/95/58/67/570955867.db2.gz UXOYOCQLGAKFKZ-UHFFFAOYSA-N -1 0 361.375 2.102 50 30 FEEARM C[C@@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000048505282 570956627 /nfs/dbraw/zinc/95/66/27/570956627.db2.gz AFCCEYBFXIDWMB-CYBMUJFWSA-N -1 0 371.418 2.163 50 30 FEEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000118149002 571175551 /nfs/dbraw/zinc/17/55/51/571175551.db2.gz OMHULIOQZCOHHN-YVEFUNNKSA-N -1 0 356.403 2.236 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)/C=C\c2ccccc2C#N)c(OC)c1 ZINC000096297970 210238819 /nfs/dbraw/zinc/23/88/19/210238819.db2.gz RZYPGLYGAVWWJL-YFHOEESVSA-N -1 0 372.402 2.094 50 30 FEEARM CCCCN(CC)c1nc(N)c2c(N)nc(SCC(=O)[O-])cc2c1C#N ZINC000003394613 539364990 /nfs/dbraw/zinc/36/49/90/539364990.db2.gz IENXHTDDGWPBEQ-UHFFFAOYSA-N -1 0 374.470 2.469 50 30 FEEARM C=CC[C@]1(C(=O)[O-])CCCN(S(=O)(=O)N(C)Cc2ccccc2)C1 ZINC000107658334 210140703 /nfs/dbraw/zinc/14/07/03/210140703.db2.gz NUTYHLVCEFUYBE-KRWDZBQOSA-N -1 0 352.456 2.106 50 30 FEEARM COc1cccc(/C=C\C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1OC ZINC000222095642 222731001 /nfs/dbraw/zinc/73/10/01/222731001.db2.gz SFBDKAUTNVBNEC-FLIBITNWSA-N -1 0 372.402 2.094 50 30 FEEARM COc1ccc(-c2nn(C)c(N)c2N=Nc2cccc(C(=O)[O-])c2)cc1 ZINC000003767635 210079430 /nfs/dbraw/zinc/07/94/30/210079430.db2.gz AMTWANRIVHQVOT-RWGRRXIQSA-N -1 0 351.366 2.488 50 30 FEEARM CC(C)(C)c1nnc(NN=Cc2cc(Br)ccc2O)[n-]c1=O ZINC000027525691 539808667 /nfs/dbraw/zinc/80/86/67/539808667.db2.gz FTPRRRAXWUTNCH-FRKPEAEDSA-N -1 0 366.219 2.377 50 30 FEEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1 ZINC000048421563 540361964 /nfs/dbraw/zinc/36/19/64/540361964.db2.gz ROBDHXVRGYJBNU-ZDUSSCGKSA-N -1 0 350.440 2.431 50 30 FEEARM O=C(CCNC(=O)OCC(F)(F)F)[N-]S(=O)(=O)c1cccs1 ZINC000058081152 540828296 /nfs/dbraw/zinc/82/82/96/540828296.db2.gz WUDSWUBGAQWWRC-UHFFFAOYSA-N -1 0 360.335 2.072 50 30 FEEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4ccccc4OC)c3=O)c2c1 ZINC000002296725 210390124 /nfs/dbraw/zinc/39/01/24/210390124.db2.gz FDGVEGVFLZKPHB-KEBDBYFISA-N -1 0 364.361 2.483 50 30 FEEARM Cc1c(C(=O)[O-])nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000068589894 136137802 /nfs/dbraw/zinc/13/78/02/136137802.db2.gz QHERJZDBJMCMML-UHFFFAOYSA-N -1 0 360.377 2.103 50 30 FEEARM COc1ccccc1N1CCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)[C@@H](C)C1 ZINC000072409199 136145276 /nfs/dbraw/zinc/14/52/76/136145276.db2.gz WLJFOTLBUJILDZ-ZDUSSCGKSA-N -1 0 366.421 2.327 50 30 FEEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)/C=C\c1ccc2c(c1)CCO2 ZINC000098054823 222222681 /nfs/dbraw/zinc/22/26/81/222222681.db2.gz IZSWUWZJVNUMKX-VURMDHGXSA-N -1 0 368.414 2.153 50 30 FEEARM O=C1C(=O)N(CCO)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102703736 222305153 /nfs/dbraw/zinc/30/51/53/222305153.db2.gz YITBUDHRGLAEHQ-UYTDBDHRSA-N -1 0 373.792 2.460 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CN[C@H](CC)Cc2c[nH]c3ccccc23)C1=O ZINC000101033934 518838421 /nfs/dbraw/zinc/83/84/21/518838421.db2.gz AFGPOBMSOGZVCB-RGHBXIHOSA-N -1 0 366.421 2.227 50 30 FEEARM C[C@H]1c2ccccc2O[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159977047 545997508 /nfs/dbraw/zinc/99/75/08/545997508.db2.gz CPGVDWZUCGQURE-MGPLVRAMSA-N -1 0 360.366 2.067 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccccc1Cl)c1ccc2c(c1)OCC(=O)N2 ZINC000048577027 570957473 /nfs/dbraw/zinc/95/74/73/570957473.db2.gz FPKRIPLKORQRNU-UHFFFAOYSA-N -1 0 366.782 2.364 50 30 FEEARM CC(C)(C(=O)[N-]S(=O)(=O)c1cncc(Cl)c1)c1cccc(C#N)c1 ZINC000119279569 571097842 /nfs/dbraw/zinc/09/78/42/571097842.db2.gz LKCDSBBMOLIHMD-UHFFFAOYSA-N -1 0 363.826 2.389 50 30 FEEARM Cc1ncc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c(N)n1 ZINC000009186933 210250088 /nfs/dbraw/zinc/25/00/88/210250088.db2.gz VWVVENANGXBTEV-UHFFFAOYSA-N -1 0 350.407 2.282 50 30 FEEARM C=C(C)C[C@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004044176 539375467 /nfs/dbraw/zinc/37/54/67/539375467.db2.gz PQWSQJPHBKAWTP-YXZMJPADSA-N -1 0 353.418 2.431 50 30 biogenic FEEARM COc1ccc([C@H](O)/C(=N/[O-])c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000005315648 539407974 /nfs/dbraw/zinc/40/79/74/539407974.db2.gz NFLIYGZDJLIMLV-YIRPMMGJSA-N -1 0 359.769 2.497 50 30 FEEARM CC(C)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000008686965 539490083 /nfs/dbraw/zinc/49/00/83/539490083.db2.gz WAWMBQAGURAIPY-UHFFFAOYSA-N -1 0 351.457 2.384 50 30 FEEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CCN2Cc3ccccc3C2=O)C1 ZINC000091536648 210074207 /nfs/dbraw/zinc/07/42/07/210074207.db2.gz ZYJRVDWLZXRBJP-FQEVSTJZSA-N -1 0 356.422 2.302 50 30 FEEARM COc1ccc2c(c1)N(C)/C(=C1\C(=O)SC(=S)N1CC(=O)[O-])S2 ZINC000035190351 539978960 /nfs/dbraw/zinc/97/89/60/539978960.db2.gz KHDIKGLSURNPSM-QXMHVHEDSA-N -1 0 368.461 2.351 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc2c(c1)COC2 ZINC000050205172 540403537 /nfs/dbraw/zinc/40/35/37/540403537.db2.gz KEEFZVBXQHUFFE-UHFFFAOYSA-N -1 0 372.402 2.295 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC2)c1c[nH]c(=O)c(Cl)c1 ZINC000054429193 540590600 /nfs/dbraw/zinc/59/06/00/540590600.db2.gz DRMUYQJKILRROD-UHFFFAOYSA-N -1 0 352.799 2.211 50 30 FEEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)ccc1OC(C)C ZINC000042302643 211777666 /nfs/dbraw/zinc/77/76/66/211777666.db2.gz SOMACVMKBCMVCI-UHFFFAOYSA-N -1 0 374.418 2.473 50 30 FEEARM O=C(C=Cc1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000013120479 211024995 /nfs/dbraw/zinc/02/49/95/211024995.db2.gz NFFLWDBVPXOLBO-VAWYXSNFSA-N -1 0 362.385 2.381 50 30 FEEARM Cn1nc(-c2csc(S(=O)(=O)[N-]c3ccc(C#N)cc3)c2)ccc1=O ZINC000065128922 221171119 /nfs/dbraw/zinc/17/11/19/221171119.db2.gz JDCZYHHKXNNTEO-UHFFFAOYSA-N -1 0 372.431 2.181 50 30 FEEARM COc1ccc(F)cc1[C@@H](C(=O)[O-])N1CCN(c2ccc(C#N)cn2)CC1 ZINC000055357651 136126606 /nfs/dbraw/zinc/12/66/06/136126606.db2.gz ZLCRUGLIOHVERF-SFHVURJKSA-N -1 0 370.384 2.049 50 30 FEEARM COC(=O)c1ccc(CSC(=S)[N-][C@H]2CCS(=O)(=O)C2)cc1 ZINC000334158548 522052249 /nfs/dbraw/zinc/05/22/49/522052249.db2.gz ULGNXXZCZMVHNU-LBPRGKRZSA-P -1 0 360.502 2.326 50 30 FEEARM COCc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(C(=O)OC)c2)cc1 ZINC000058188212 522942651 /nfs/dbraw/zinc/94/26/51/522942651.db2.gz BTNNXEDKVJTHFF-UHFFFAOYSA-N -1 0 363.391 2.313 50 30 FEEARM CNC(=O)c1ccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000048503791 570956655 /nfs/dbraw/zinc/95/66/55/570956655.db2.gz RNFKJFZGMKQHIQ-IZZDOVSWSA-N -1 0 369.402 2.276 50 30 FEEARM C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000116595096 571056005 /nfs/dbraw/zinc/05/60/05/571056005.db2.gz ZUJOVQNELHMQSL-JKIFEVAISA-N -1 0 364.467 2.488 50 30 FEEARM COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2cnc(C(F)(F)F)nc2)c1 ZINC000123839206 571191230 /nfs/dbraw/zinc/19/12/30/571191230.db2.gz IYFQGCRWGSUXMD-LBPRGKRZSA-N -1 0 364.283 2.465 50 30 FEEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(Br)cc1 ZINC000004126037 539377275 /nfs/dbraw/zinc/37/72/75/539377275.db2.gz KTEOAONWEVUWBG-ZDUSSCGKSA-N -1 0 368.183 2.208 50 30 FEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005026652 539400486 /nfs/dbraw/zinc/40/04/86/539400486.db2.gz VUOQNZMMUFOZAP-INIZCTEOSA-N -1 0 355.321 2.489 50 30 FEEARM C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1c([O-])cc(C)oc1=O ZINC000005612095 539414049 /nfs/dbraw/zinc/41/40/49/539414049.db2.gz IUPKTDRWAHQACU-CXUHLZMHSA-N -1 0 356.787 2.010 50 30 FEEARM C/N=C1/S/C(=C/C(=O)[O-])C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000005274647 210082156 /nfs/dbraw/zinc/08/21/56/210082156.db2.gz FFUDXORWYTXYGF-LEOYLKIESA-N -1 0 359.407 2.249 50 30 FEEARM N#C[C@]12C(=O)[N-]C(=O)[C@@]1(C#N)[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000035325276 539980494 /nfs/dbraw/zinc/98/04/94/539980494.db2.gz AHXGTZLQSXTAIH-AERCQKQUSA-N -1 0 368.352 2.001 50 30 FEEARM COc1cc(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)[O-] ZINC000005027744 219642626 /nfs/dbraw/zinc/64/26/26/219642626.db2.gz HVNPHYHZISOELB-AWEZNQCLSA-N -1 0 368.773 2.029 50 30 FEEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000064099764 212037587 /nfs/dbraw/zinc/03/75/87/212037587.db2.gz HVNRSVKIFVKPNL-OCCSQVGLSA-N -1 0 352.412 2.178 50 30 FEEARM COC[C@@H](C)S(=O)(=O)/N=C(\[O-])c1cc2c(nc3sccn23)s1 ZINC000073838833 542006281 /nfs/dbraw/zinc/00/62/81/542006281.db2.gz SYRCJCDEUVCLOZ-SSDOTTSWSA-N -1 0 359.454 2.280 50 30 FEEARM O=C1[N-]C(=O)N(CCCO)C(=O)C1=NNc1c(Cl)cccc1Cl ZINC000017989088 211189069 /nfs/dbraw/zinc/18/90/69/211189069.db2.gz FFDBJZADRWICLU-ZDLGFXPLSA-N -1 0 359.169 2.062 50 30 FEEARM [O-]c1c(Br)cc(/C=N/n2cnnc2)c(O)c1Br ZINC000001210634 210335821 /nfs/dbraw/zinc/33/58/21/210335821.db2.gz QOUCGTARHYIVJI-JLZUIIAYSA-N -1 0 361.981 2.097 50 30 FEEARM N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)CC1 ZINC000096004291 132216925 /nfs/dbraw/zinc/21/69/25/132216925.db2.gz MUGXQHNWEQWJLO-UHFFFAOYSA-N -1 0 370.340 2.274 50 30 FEEARM COC1CCC(CC(=O)[N-]S(=O)(=O)Cc2cccc(C#N)c2)CC1 ZINC000121858515 543700511 /nfs/dbraw/zinc/70/05/11/543700511.db2.gz HAACLKZWTDBIEG-UHFFFAOYSA-N -1 0 350.440 2.100 50 30 FEEARM O=C(CCc1nc(-c2ccccn2)no1)[N-]S(=O)(=O)c1cccs1 ZINC000040153186 263402306 /nfs/dbraw/zinc/40/23/06/263402306.db2.gz YLVLVWLCDKAHED-UHFFFAOYSA-N -1 0 364.408 2.471 50 30 FEEARM COC(=O)C(C)(C)NC(=O)N=c1[n-]nc(-c2ccc(OC)cc2)s1 ZINC000328596643 522803566 /nfs/dbraw/zinc/80/35/66/522803566.db2.gz KOQFSHNTFBMMTD-UHFFFAOYSA-N -1 0 350.400 2.300 50 30 FEEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1 ZINC000253535590 549690277 /nfs/dbraw/zinc/69/02/77/549690277.db2.gz HICJZFQMUZCPSQ-MJEQTWJJSA-N -1 0 355.369 2.348 50 30 FEEARM CN(C)c1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(F)cc3)c2=O)cc1 ZINC000101574586 570821479 /nfs/dbraw/zinc/82/14/79/570821479.db2.gz VKECTNBRWFXAFH-SRZZPIQSSA-N -1 0 368.368 2.187 50 30 FEEARM C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000002946430 539356600 /nfs/dbraw/zinc/35/66/00/539356600.db2.gz AYOOVBWTDOQHAP-NTEUORMPSA-N -1 0 361.375 2.218 50 30 FEEARM CCCOc1ccc(-c2nc(SCC(N)=O)[n-]c(=O)c2C#N)cc1OC ZINC000007995215 539473861 /nfs/dbraw/zinc/47/38/61/539473861.db2.gz GRWQOOXMPQTWRN-UHFFFAOYSA-N -1 0 374.422 2.096 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005027836 210105933 /nfs/dbraw/zinc/10/59/33/210105933.db2.gz CHMWWBGKLAYCJF-UHFFFAOYSA-N -1 0 361.379 2.311 50 30 FEEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3cc(C)c4ccc(F)cc4n3)C[C@H]2C1=O ZINC000077470567 210068793 /nfs/dbraw/zinc/06/87/93/210068793.db2.gz TWYCYKAUIDNDBE-MGPUTAFESA-N -1 0 369.396 2.218 50 30 FEEARM CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000031610498 539913951 /nfs/dbraw/zinc/91/39/51/539913951.db2.gz TYYPTSMTPZBURB-LLVKDONJSA-N -1 0 372.450 2.324 50 30 FEEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@@H](C)c2ccc(F)cc2F)c1C#N ZINC000032776409 539953063 /nfs/dbraw/zinc/95/30/63/539953063.db2.gz ANLQTVOBXTWIRZ-QMMMGPOBSA-N -1 0 364.377 2.198 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c2ncccc12 ZINC000058161762 540830634 /nfs/dbraw/zinc/83/06/34/540830634.db2.gz WLNAFEBHALSIFQ-UHFFFAOYSA-N -1 0 356.407 2.280 50 30 FEEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1 ZINC000101478515 222276159 /nfs/dbraw/zinc/27/61/59/222276159.db2.gz ATDOOLMKUSKGCA-GHNGSUTGSA-N -1 0 364.401 2.244 50 30 FEEARM CC(=O)N[C@@H](CC(=O)[N-]S(=O)(=O)c1cccnc1)c1ccc(C)cc1 ZINC000042322325 519682544 /nfs/dbraw/zinc/68/25/44/519682544.db2.gz WOSSNYDSTKEUGR-INIZCTEOSA-N -1 0 361.423 2.303 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)c1 ZINC000054488121 525272973 /nfs/dbraw/zinc/27/29/73/525272973.db2.gz PXQCHBVHRRLQKE-UHFFFAOYSA-N -1 0 369.464 2.482 50 30 FEEARM C[C@@H](OC[C@@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000069284122 525906613 /nfs/dbraw/zinc/90/66/13/525906613.db2.gz HRHJOVOCULFITF-DOMZBBRYSA-N -1 0 353.440 2.405 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H]2COc3ccccc3O2)n1 ZINC000006606075 526400065 /nfs/dbraw/zinc/40/00/65/526400065.db2.gz YCKODBVUPSKYRW-NHYWBVRUSA-N -1 0 358.375 2.011 50 30 FEEARM NC(=O)c1ccc(OCC(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000064666455 527069955 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N#Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3cccc(N)n3)cc2)cc1 ZINC000040955326 540011578 /nfs/dbraw/zinc/01/15/78/540011578.db2.gz ZESFDAKNYJQYKO-UHFFFAOYSA-N -1 0 350.403 3.003 50 30 in-vitro FEEARM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)COC3)c1 ZINC000050207000 540403588 /nfs/dbraw/zinc/40/35/88/540403588.db2.gz DBYTWBQVAMHCSK-UHFFFAOYSA-N -1 0 361.375 2.197 50 30 FEEARM Cc1cc(C)c(C#N)c([N-]S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c1 ZINC000006669897 219745061 /nfs/dbraw/zinc/74/50/61/219745061.db2.gz MRLXHSFENDTGFJ-UHFFFAOYSA-N -1 0 357.391 2.421 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2c2ccco2)c1 ZINC000071837451 541773862 /nfs/dbraw/zinc/77/38/62/541773862.db2.gz HBELYJZRBWEPID-STQMWFEESA-N -1 0 369.420 2.132 50 30 FEEARM N#CC(C(=O)CCN1C(=O)c2ccccc2C1=O)=C([O-])c1ccccc1F ZINC000103483240 222336617 /nfs/dbraw/zinc/33/66/17/222336617.db2.gz MGDWYGPLKJPYOF-HNNXBMFYSA-N -1 0 364.332 2.404 50 30 FEEARM C=C(C)C[C@@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 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Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccn2)s1 ZINC000102740951 222307005 /nfs/dbraw/zinc/30/70/05/222307005.db2.gz KVBVJFOBTVMYFZ-MNWMYKRDSA-N -1 0 368.374 2.461 50 30 FEEARM COc1ccc(C=Nn2c([O-])nc3c4ccc(OC)cc4[nH]c3c2=O)cc1 ZINC000253532941 523883810 /nfs/dbraw/zinc/88/38/10/523883810.db2.gz FIPCSJCUCMFKOH-UHFFFAOYSA-N -1 0 364.361 2.483 50 30 FEEARM C[C@@H](OCC1CC1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000064667577 525899395 /nfs/dbraw/zinc/89/93/95/525899395.db2.gz OOIAGTQUJCCXLK-SNVBAGLBSA-N -1 0 352.412 2.032 50 30 FEEARM C[C@H](OC[C@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000069284125 525916396 /nfs/dbraw/zinc/91/63/96/525916396.db2.gz HRHJOVOCULFITF-SWLSCSKDSA-N -1 0 353.440 2.405 50 30 FEEARM N#Cc1c(F)cccc1S(=O)(=O)[N-]C(=O)c1ncccc1C(F)(F)F ZINC000160072109 546005454 /nfs/dbraw/zinc/00/54/54/546005454.db2.gz OBTVAVSETUICHZ-UHFFFAOYSA-N -1 0 373.287 2.230 50 30 FEEARM N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000111943340 570946871 /nfs/dbraw/zinc/94/68/71/570946871.db2.gz LLWWKVIMJQQGDN-UHFFFAOYSA-N -1 0 370.430 2.125 50 30 FEEARM O=C(COC1CCCC1)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000048644166 570958550 /nfs/dbraw/zinc/95/85/50/570958550.db2.gz NWFRKDZDWSKJLV-UHFFFAOYSA-N -1 0 352.412 2.176 50 30 FEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000003415233 539365431 /nfs/dbraw/zinc/36/54/31/539365431.db2.gz ARLJRHBBHNOZOY-UHFFFAOYSA-N -1 0 353.312 2.105 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)CCc2ccsc2)c1 ZINC000054487334 540592589 /nfs/dbraw/zinc/59/25/89/540592589.db2.gz MIDXCQKRZIZTTH-UHFFFAOYSA-N -1 0 373.477 2.430 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2c2ccco2)c1 ZINC000071837452 541773888 /nfs/dbraw/zinc/77/38/88/541773888.db2.gz HBELYJZRBWEPID-CHWSQXEVSA-N -1 0 369.420 2.132 50 30 FEEARM C=CCC1C(=O)N=C(SCC(=O)Nc2ccc(OCC)cc2)N=C1[O-] ZINC000013957179 220100152 /nfs/dbraw/zinc/10/01/52/220100152.db2.gz LNWZDOGOLFXBOT-UHFFFAOYSA-N -1 0 361.423 2.334 50 30 FEEARM CCc1ccc([C@H](C)NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc1 ZINC000032776403 220678403 /nfs/dbraw/zinc/67/84/03/220678403.db2.gz HYWYTPVFDCQHNF-NSHDSACASA-N -1 0 356.451 2.482 50 30 FEEARM CS(=O)(=O)[N-]C(=O)c1ccccc1OCC(=O)Nc1ccccc1F ZINC000048479028 263406645 /nfs/dbraw/zinc/40/66/45/263406645.db2.gz JIECMEPAUIYZKT-UHFFFAOYSA-N -1 0 366.370 2.107 50 30 FEEARM Cc1ncc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c(C(C)C)n1 ZINC000170627044 546166574 /nfs/dbraw/zinc/16/65/74/546166574.db2.gz QAORGQOVWQEDMS-UHFFFAOYSA-N -1 0 358.423 2.040 50 30 FEEARM CNC(=O)C(C#N)=C([O-])c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000102389133 570831328 /nfs/dbraw/zinc/83/13/28/570831328.db2.gz QBCHXDJAAFIXDR-OAHLLOKOSA-N -1 0 369.446 2.320 50 30 FEEARM O=C(CSc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1cccnc1 ZINC000048531847 570956607 /nfs/dbraw/zinc/95/66/07/570956607.db2.gz RHSBIEVEUSAJDY-UHFFFAOYSA-N -1 0 366.420 2.290 50 30 FEEARM C[C@H](CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)NC(=O)c1ccccc1 ZINC000048598961 570957368 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30 FEEARM O=[N+]([O-])c1ccc([O-])c(/C=N/[C@@H]2CCO[C@@H](OCc3ccccc3)[C@H]2O)c1 ZINC000034133078 539976780 /nfs/dbraw/zinc/97/67/80/539976780.db2.gz ZMSXHIFFAZWZHY-SKFDYIBWSA-N -1 0 372.377 2.412 50 30 FEEARM C=CCc1ccccc1OC[C@H](O)CNC(=O)c1ccccc1C(=O)[O-] ZINC000002197748 219431570 /nfs/dbraw/zinc/43/15/70/219431570.db2.gz YKYKIKZMWOUNDG-OAHLLOKOSA-N -1 0 355.390 2.283 50 30 FEEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc2c(c1C(F)(F)F)CCCC2 ZINC000008382620 219861756 /nfs/dbraw/zinc/86/17/56/219861756.db2.gz OJYXVLFMCAASDE-UHFFFAOYSA-N -1 0 373.356 2.144 50 30 FEEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 ZINC000072463049 541817711 /nfs/dbraw/zinc/81/77/11/541817711.db2.gz SLKIYRPDVGLQOU-UHFFFAOYSA-N -1 0 368.412 2.455 50 30 FEEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000012850642 220036073 /nfs/dbraw/zinc/03/60/73/220036073.db2.gz XAKKOIBURBWZML-LLVKDONJSA-N -1 0 368.418 2.282 50 30 FEEARM C#CCN1C(=O)S/C(=C\c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)C1=O ZINC000013892742 220097753 /nfs/dbraw/zinc/09/77/53/220097753.db2.gz ITTMTRQYBWGPGE-AHEVQNHNSA-N -1 0 361.375 2.217 50 30 FEEARM O=C1Nc2ccc([N+](=O)[O-])cc2C1=N[N-]c1nnc2c3ccccc3[nH]c2n1 ZINC000015776890 220164495 /nfs/dbraw/zinc/16/44/95/220164495.db2.gz STMBRIIKAPOYSR-UHFFFAOYSA-N -1 0 374.320 2.183 50 30 FEEARM CC(=O)OC(=C([O-])NC(N)=Nc1nc2ccccc2o1)c1ccccc1 ZINC000018276951 220231067 /nfs/dbraw/zinc/23/10/67/220231067.db2.gz BIQULEMGPZBKDC-HNNXBMFYSA-N -1 0 352.350 2.385 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc2c(c1)CCO2 ZINC000048644134 221014488 /nfs/dbraw/zinc/01/44/88/221014488.db2.gz JETRDXQVZCHSEE-UHFFFAOYSA-N -1 0 372.402 2.200 50 30 FEEARM N#Cc1cccc(N2CCC(C(=O)[O-])(n3ccc(-c4ccco4)n3)CC2)n1 ZINC000072436004 136147253 /nfs/dbraw/zinc/14/72/53/136147253.db2.gz GQGISFWSTZZFRQ-UHFFFAOYSA-N -1 0 363.377 2.490 50 30 FEEARM CCOc1ccc(CNC(=O)N=S(=O)([O-])c2ccc(OC)cc2)cc1 ZINC000002399641 520967216 /nfs/dbraw/zinc/96/72/16/520967216.db2.gz GBXQWOPOQSMMSM-UHFFFAOYSA-N -1 0 364.423 2.486 50 30 FEEARM N#Cc1c(N2CCCC2)[n-]n2c1nc(-c1ccc([N+](=O)[O-])cc1)cc2=O ZINC000100752770 570596912 /nfs/dbraw/zinc/59/69/12/570596912.db2.gz FGYZTQYLIDDMRP-UHFFFAOYSA-N -1 0 350.338 2.070 50 30 FEEARM C=CCc1cc(C=C2SC(=S)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000002982704 539357731 /nfs/dbraw/zinc/35/77/31/539357731.db2.gz QACBSGCOPPKDLV-KPKJPENVSA-N -1 0 365.432 2.376 50 30 FEEARM C=C(C)C[C@@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004044180 539375252 /nfs/dbraw/zinc/37/52/52/539375252.db2.gz PQWSQJPHBKAWTP-OHHNFCFSSA-N -1 0 353.418 2.431 50 30 biogenic FEEARM C=C(C)C[C@H]1N(c2cccc(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000005389817 539410492 /nfs/dbraw/zinc/41/04/92/539410492.db2.gz NAMJXTOLLRLBNM-GFAJBQDWSA-N -1 0 355.390 2.401 50 30 FEEARM O=C([O-])C[C@@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O ZINC000006229477 539424073 /nfs/dbraw/zinc/42/40/73/539424073.db2.gz MCASIHBQXAUEIZ-AWEZNQCLSA-N -1 0 351.387 2.482 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(=O)[nH]c3ccccc32)n1 ZINC000007138933 539449560 /nfs/dbraw/zinc/44/95/60/539449560.db2.gz YIPLAYGNKXSQBU-CYBMUJFWSA-N -1 0 367.386 2.326 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NNc2cccc3ccccc32)C1=O ZINC000005093389 219650371 /nfs/dbraw/zinc/65/03/71/219650371.db2.gz BAQANXUAVWANHN-FOWTUZBSSA-N -1 0 350.378 2.295 50 30 FEEARM CCCCc1nc(-c2cc(-c3cc(C(=O)[O-])n[nH]3)nc(N)c2C#N)c[nH]1 ZINC000072126695 541784477 /nfs/dbraw/zinc/78/44/77/541784477.db2.gz KHIOCVREUYBEQX-UHFFFAOYSA-N -1 0 351.370 2.356 50 30 FEEARM C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)[O-])c1 ZINC000048311514 221007107 /nfs/dbraw/zinc/00/71/07/221007107.db2.gz IZXRAJJFWZXBMA-UHFFFAOYSA-N -1 0 374.418 2.410 50 30 FEEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CC(c3ccccc3)=NO2)cc1 ZINC000048504013 221013758 /nfs/dbraw/zinc/01/37/58/221013758.db2.gz QHYQPGYHCZLLFG-INIZCTEOSA-N -1 0 355.375 2.397 50 30 FEEARM C/C(=N\c1ccc(C(=O)N2CCCCC2)cc1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101232 542956962 /nfs/dbraw/zinc/95/69/62/542956962.db2.gz WMUSGCWMTUMACL-YBFXNURJSA-N -1 0 373.434 2.269 50 30 FEEARM COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100435232 222243749 /nfs/dbraw/zinc/24/37/49/222243749.db2.gz ULRZZRMGXUQMJV-MRXNPFEDSA-N -1 0 358.350 2.441 50 30 FEEARM COc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 ZINC000034997431 524312424 /nfs/dbraw/zinc/31/24/24/524312424.db2.gz OAWUUPVZMNKZRY-UHFFFAOYSA-N -1 0 374.418 2.281 50 30 in-vitro FEEARM Cc1ccc(S(=O)([O-])=NC(=O)NCCCNC(=O)OC(C)(C)C)cc1 ZINC000003078872 525483093 /nfs/dbraw/zinc/48/30/93/525483093.db2.gz AYRRWVJVMUGXQC-UHFFFAOYSA-N -1 0 371.459 2.102 50 30 FEEARM COc1cccc(S(=O)(=O)[N-]C(=O)c2cc(OC)cc(OC)c2)c1 ZINC000058186267 526243489 /nfs/dbraw/zinc/24/34/89/526243489.db2.gz WYRHWIDJUPLKHL-UHFFFAOYSA-N -1 0 351.380 2.406 50 30 FEEARM O=C(CC[C@H]1CCCO1)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000048644451 526997616 /nfs/dbraw/zinc/99/76/16/526997616.db2.gz LTFIWBBUPSABOJ-GFCCVEGCSA-N -1 0 352.412 2.176 50 30 FEEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCC[C@@H]3OC)cc2[n-]c1=S ZINC000163429992 546145338 /nfs/dbraw/zinc/14/53/38/546145338.db2.gz FYSRJDLVONNIDR-HIFRSBDPSA-N -1 0 359.451 2.169 50 30 FEEARM CCCCC1N=NC(=S)N1N=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000252477619 549666861 /nfs/dbraw/zinc/66/68/61/549666861.db2.gz RKHUNNDNDCWMBO-UHFFFAOYSA-N -1 0 351.388 2.414 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)Cc2c(C)noc2C)cc1OC ZINC000048492268 570955995 /nfs/dbraw/zinc/95/59/95/570955995.db2.gz MVQQBKQDINMADL-UHFFFAOYSA-N -1 0 354.384 2.197 50 30 FEEARM CCc1noc(C)c1C(=O)[N-]S(=O)(=O)c1ccc(OC)cc1OC ZINC000048611710 570958049 /nfs/dbraw/zinc/95/80/49/570958049.db2.gz IFEWHAMHSUGONZ-UHFFFAOYSA-N -1 0 354.384 2.256 50 30 FEEARM COCc1ccccc1C(=O)[N-]S(=O)(=O)N1CCc2ccccc2C1 ZINC000078530434 571141478 /nfs/dbraw/zinc/14/14/78/571141478.db2.gz MIXUHKVOROXMJW-UHFFFAOYSA-N -1 0 360.435 2.441 50 30 FEEARM CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738566 539391323 /nfs/dbraw/zinc/39/13/23/539391323.db2.gz ZYPQWAPHCICWQB-XYHOIZSOSA-N -1 0 368.368 2.493 50 30 FEEARM O=C([O-])C[C@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O ZINC000006229478 539423633 /nfs/dbraw/zinc/42/36/33/539423633.db2.gz MCASIHBQXAUEIZ-CQSZACIVSA-N -1 0 351.387 2.482 50 30 FEEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)CCO3)cc1 ZINC000048420189 221012520 /nfs/dbraw/zinc/01/25/20/221012520.db2.gz NWNVOYYLIJHEBV-UHFFFAOYSA-N -1 0 360.391 2.273 50 30 FEEARM COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)CCO2 ZINC000048513157 221013027 /nfs/dbraw/zinc/01/30/27/221013027.db2.gz XRMKKRYELPTJHH-UHFFFAOYSA-N -1 0 367.404 2.163 50 30 FEEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)Sc2nncn2C)c(C)c1 ZINC000048476389 221013613 /nfs/dbraw/zinc/01/36/13/221013613.db2.gz RHRHRZOYWHPRLH-NSHDSACASA-N -1 0 354.457 2.258 50 30 FEEARM COc1ccccc1N1CCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)[C@H](C)C1 ZINC000072409200 136145416 /nfs/dbraw/zinc/14/54/16/136145416.db2.gz WLJFOTLBUJILDZ-CYBMUJFWSA-N -1 0 366.421 2.327 50 30 FEEARM COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000000666761 263141318 /nfs/dbraw/zinc/14/13/18/263141318.db2.gz PKKDBCICIKRBEN-ZVBGSRNCSA-N -1 0 352.350 2.446 50 30 FEEARM C=C(C)C[C@@H]1N(c2cccc(OC)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002218250 263144810 /nfs/dbraw/zinc/14/48/10/263144810.db2.gz NAMJXTOLLRLBNM-YNIGFRRXSA-N -1 0 355.390 2.401 50 30 FEEARM C=C(C)C[C@@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000245254873 518631639 /nfs/dbraw/zinc/63/16/39/518631639.db2.gz CYOKHXZXJDYXLW-OHHNFCFSSA-N -1 0 369.417 2.397 50 30 FEEARM Cn1cc(S(=O)(=O)[N-]C(=O)Cc2ccc(OC(F)(F)F)cc2)cn1 ZINC000048676352 527282662 /nfs/dbraw/zinc/28/26/62/527282662.db2.gz ANZULRMRTDTTLJ-UHFFFAOYSA-N -1 0 363.317 2.207 50 30 FEEARM CCOc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000252460546 549666623 /nfs/dbraw/zinc/66/66/23/549666623.db2.gz GEUAGTUZXJEKEH-UHFFFAOYSA-N -1 0 367.434 2.343 50 30 FEEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccc([S@](C)=O)cc2)c1 ZINC000045087260 570905049 /nfs/dbraw/zinc/90/50/49/570905049.db2.gz MSEVEBPZEOLEDW-HSZRJFAPSA-N -1 0 365.432 2.320 50 30 FEEARM COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)CCO3)c1 ZINC000048493292 570956313 /nfs/dbraw/zinc/95/63/13/570956313.db2.gz VKHLJIFQSHSVMA-UHFFFAOYSA-N -1 0 363.391 2.332 50 30 FEEARM C/C(=N\Nc1nc(=O)c(Cc2ccccc2)n[n-]1)c1ccc(O)cc1O ZINC000005126323 539403614 /nfs/dbraw/zinc/40/36/14/539403614.db2.gz OLDIPWLKLSRNDT-RGVLZGJSSA-N -1 0 351.366 2.003 50 30 FEEARM CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000006887845 539439638 /nfs/dbraw/zinc/43/96/38/539439638.db2.gz HNZFMIRNZAKOHI-UHFFFAOYSA-N -1 0 361.423 2.491 50 30 FEEARM N#CC1=C([O-])NC(N2CCN(c3ccccc3F)CC2)=NC12CCCCC2 ZINC000009483720 539503366 /nfs/dbraw/zinc/50/33/66/539503366.db2.gz MBQGPAUXYKHWDF-HNNXBMFYSA-N -1 0 369.444 2.276 50 30 FEEARM C#CCN1C(=O)S/C(=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C1=O ZINC000013892739 220097803 /nfs/dbraw/zinc/09/78/03/220097803.db2.gz ITTMTRQYBWGPGE-ADVUTCEVSA-N -1 0 361.375 2.217 50 30 FEEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCC(=O)c2ccc(F)cc2)cc1 ZINC000042304141 220938336 /nfs/dbraw/zinc/93/83/36/220938336.db2.gz LVFCSEKINKMDQQ-UHFFFAOYSA-N -1 0 360.366 2.165 50 30 FEEARM CC[C@@H](C)N(CC(=O)[O-])S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000271079465 329660293 /nfs/dbraw/zinc/66/02/93/329660293.db2.gz QGNIEMQTKANSEN-SECBINFHSA-N -1 0 364.345 2.451 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C)cc1 ZINC000065763881 518400889 /nfs/dbraw/zinc/40/08/89/518400889.db2.gz IIFBRNCMRQIPCV-UHFFFAOYSA-N -1 0 354.428 2.087 50 30 FEEARM N#Cc1c(=O)[n-]c(SCn2nnc3ccccc32)nc1-c1ccco1 ZINC000020534091 526517163 /nfs/dbraw/zinc/51/71/63/526517163.db2.gz JBSAAGVPPQSCKW-UHFFFAOYSA-N -1 0 350.363 2.396 50 30 FEEARM C[C@H](OC1CCCCCC1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000161098158 546099499 /nfs/dbraw/zinc/09/94/99/546099499.db2.gz YKLNXYMOWIWENE-ZDUSSCGKSA-N -1 0 350.440 2.491 50 30 FEEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1 ZINC000003298743 204088198 /nfs/dbraw/zinc/08/81/98/204088198.db2.gz QSXLTFLMENFXJI-UHFFFAOYSA-N -1 0 353.359 2.111 50 30 FEEARM CN(CCC#N)c1ccc(/C=C2\C(=O)SC(=S)N2CC(=O)[O-])cc1 ZINC000040227649 205062749 /nfs/dbraw/zinc/06/27/49/205062749.db2.gz FHPWPRSQAQAYHQ-UKTHLTGXSA-N -1 0 361.448 2.322 50 30 FEEARM Cn1ccnc1SCc1cccc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)c1 ZINC000058228072 205265923 /nfs/dbraw/zinc/26/59/23/205265923.db2.gz MPIFKSOIVMZRLX-UHFFFAOYSA-N -1 0 363.406 2.431 50 30 FEEARM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1cc(N(C)C)ccc1C#N ZINC000121770167 206111745 /nfs/dbraw/zinc/11/17/45/206111745.db2.gz AGJFUTAAOGYFDU-UHFFFAOYSA-N -1 0 353.835 2.120 50 30 FEEARM CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1)C1CCCC1 ZINC000048472803 263406861 /nfs/dbraw/zinc/40/68/61/263406861.db2.gz BFEAKNRZAZUOBE-INIZCTEOSA-N -1 0 366.439 2.229 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CN[C@H](CC)Cc2c[nH]c3ccccc23)C1=O ZINC000019943247 518838402 /nfs/dbraw/zinc/83/84/02/518838402.db2.gz AFGPOBMSOGZVCB-IZCBMXNHSA-N -1 0 366.421 2.227 50 30 FEEARM COc1cccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000160031727 546002112 /nfs/dbraw/zinc/00/21/12/546002112.db2.gz VAEJZPWGQVHWAO-KBPBESRZSA-N -1 0 374.393 2.315 50 30 FEEARM C=CCNC(=O)C(C#N)=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000253397384 549685827 /nfs/dbraw/zinc/68/58/27/549685827.db2.gz YJOUHQUFUAUMKF-NSHDSACASA-N -1 0 364.283 2.380 50 30 FEEARM NN=C(Cc1nnc(-c2ccccc2N)[n-]c1=O)c1ccc(Cl)cc1 ZINC000254369200 549700395 /nfs/dbraw/zinc/70/03/95/549700395.db2.gz SBLIGQRJJZHLKL-UHFFFAOYSA-N -1 0 354.801 2.385 50 30 FEEARM Cc1ccc(S(C)(=O)=O)cc1C(=O)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048595229 570957606 /nfs/dbraw/zinc/95/76/06/570957606.db2.gz LFHRYSJAXJHCKC-UHFFFAOYSA-N -1 0 367.448 2.233 50 30 FEEARM O=C([O-])c1ccc(/C=N\NC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000670430010 571345118 /nfs/dbraw/zinc/34/51/18/571345118.db2.gz SPZFCRKWDNONAH-XFQWXJFMSA-N -1 0 371.378 2.125 50 30 FEEARM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1 ZINC000001170270 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C=CCc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1O ZINC000016742292 206320167 /nfs/dbraw/zinc/32/01/67/206320167.db2.gz STPRZCXNTFVIFQ-GHXNOFRVSA-N -1 0 365.432 2.415 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)cc1C ZINC000095373450 542963710 /nfs/dbraw/zinc/96/37/10/542963710.db2.gz PSSNTRBXBZDLNI-LLVKDONJSA-N -1 0 366.395 2.060 50 30 FEEARM CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)C1CCCC1 ZINC000048506033 263407144 /nfs/dbraw/zinc/40/71/44/263407144.db2.gz GIHAVIFCZVNLBM-INIZCTEOSA-N -1 0 363.439 2.039 50 30 FEEARM COCC(C)(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000165762057 546152970 /nfs/dbraw/zinc/15/29/70/546152970.db2.gz KYXPIKKAZJKKMO-UHFFFAOYSA-N -1 0 364.345 2.055 50 30 FEEARM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccccc1SCC(N)=O ZINC000170617454 546166315 /nfs/dbraw/zinc/16/63/15/546166315.db2.gz PYAZVMNCFZKJRX-UHFFFAOYSA-N -1 0 361.448 2.245 50 30 FEEARM COCc1ccccc1C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC ZINC000048460592 570955861 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O=[N+]([O-])c1ccc([O-])c(/C=N/[C@@H]2CCO[C@H](OCc3ccccc3)[C@H]2O)c1 ZINC000034133076 539976954 /nfs/dbraw/zinc/97/69/54/539976954.db2.gz ZMSXHIFFAZWZHY-HYRJMWSUSA-N -1 0 372.377 2.412 50 30 FEEARM C=CCc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1O ZINC000001151167 203860089 /nfs/dbraw/zinc/86/00/89/203860089.db2.gz STPRZCXNTFVIFQ-KPKJPENVSA-N -1 0 365.432 2.415 50 30 FEEARM Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)c(=O)[nH]1 ZINC000062674988 205291612 /nfs/dbraw/zinc/29/16/12/205291612.db2.gz WCWVNLRNFJDIEH-UHFFFAOYSA-N -1 0 371.212 2.139 50 30 FEEARM COc1cccc(-c2c(C#N)c(N)nc3c2COCC3)c1O[C@H](C)C(=O)[O-] ZINC000071762472 205443742 /nfs/dbraw/zinc/44/37/42/205443742.db2.gz RRRVQRDHHYNMKJ-SNVBAGLBSA-N -1 0 369.377 2.136 50 30 FEEARM CC(C)[C@H](C#N)NC(=O)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000084370652 542711849 /nfs/dbraw/zinc/71/18/49/542711849.db2.gz YHXANNRFPRKQLS-ZDUSSCGKSA-N -1 0 364.452 2.222 50 30 FEEARM CC/C(=N\c1cccc(C(F)(F)F)c1)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102442961 543069853 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N#Cc1cccc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000048642841 570958521 /nfs/dbraw/zinc/95/85/21/570958521.db2.gz YOMWSWUHRJPPQW-UHFFFAOYSA-N -1 0 355.375 2.136 50 30 FEEARM NC(=O)c1ccccc1OCC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000001057354 539337770 /nfs/dbraw/zinc/33/77/70/539337770.db2.gz XTLKDZSKKIFLKQ-UHFFFAOYSA-N -1 0 368.798 2.163 50 30 FEEARM C/C(=N\NS(=O)(=O)c1ccc(C(C)C)cc1)c1c([O-])cc(C)oc1=O ZINC000017074884 539639427 /nfs/dbraw/zinc/63/94/27/539639427.db2.gz OAGIDAMNTIUKDP-LDADJPATSA-N -1 0 364.423 2.480 50 30 FEEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCN(Cc2cccc(F)c2)CC1 ZINC000072422883 541809174 /nfs/dbraw/zinc/80/91/74/541809174.db2.gz QZJQKGAUAKURGJ-UHFFFAOYSA-N -1 0 354.385 2.064 50 30 FEEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000022883075 203926357 /nfs/dbraw/zinc/92/63/57/203926357.db2.gz RHRBWBSVSMPWGS-WQRHYEAKSA-N -1 0 365.433 2.459 50 30 FEEARM COc1ccc(/C=N/n2c([O-])nc3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000002277490 204031033 /nfs/dbraw/zinc/03/10/33/204031033.db2.gz NXEATWKIIOJNLP-KEBDBYFISA-N -1 0 364.361 2.483 50 30 FEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1 ZINC000036357424 204352015 /nfs/dbraw/zinc/35/20/15/204352015.db2.gz OUIDYRAMVRUCBK-GOSISDBHSA-N -1 0 371.437 2.196 50 30 FEEARM Cc1ccc(OCC(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1C ZINC000042307792 205095820 /nfs/dbraw/zinc/09/58/20/205095820.db2.gz KGTXLLHWLZDCGV-UHFFFAOYSA-N -1 0 358.419 2.200 50 30 FEEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)o1 ZINC000054487225 205200820 /nfs/dbraw/zinc/20/08/20/205200820.db2.gz TYCKXCPZAIZFEB-CMDGGOBGSA-N -1 0 369.420 2.350 50 30 FEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000102866269 205982284 /nfs/dbraw/zinc/98/22/84/205982284.db2.gz CUNFCPWFTUMUQU-IBOXJLQUSA-N -1 0 355.321 2.332 50 30 FEEARM C=C(C)C[C@@H]1N(c2cccc(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000001130634 206144545 /nfs/dbraw/zinc/14/45/45/206144545.db2.gz NAMJXTOLLRLBNM-ZPFYTHJMSA-N -1 0 355.390 2.401 50 30 FEEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc1OC ZINC000013426466 206302454 /nfs/dbraw/zinc/30/24/54/206302454.db2.gz AVFPULRYFFKWPI-WJDWOHSUSA-N -1 0 366.348 2.308 50 30 FEEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC[C@@H](C(=O)Cc2ccccc2)C1 ZINC000077353362 542370903 /nfs/dbraw/zinc/37/09/03/542370903.db2.gz YKTLHPFSOJCMBD-MRXNPFEDSA-N -1 0 363.417 2.219 50 30 FEEARM COc1ccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000170617024 546166180 /nfs/dbraw/zinc/16/61/80/546166180.db2.gz SIOFJTNPQPNODW-ROUUACIJSA-N -1 0 370.430 2.317 50 30 FEEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)C[C@H]1OCCc2ccccc21 ZINC000170628832 546167326 /nfs/dbraw/zinc/16/73/26/546167326.db2.gz JMNCRFPWBBRLQK-GOSISDBHSA-N -1 0 370.430 2.208 50 30 FEEARM CNC(=S)NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000254385294 549700066 /nfs/dbraw/zinc/70/00/66/549700066.db2.gz KLONKKLSBDSLRJ-UHFFFAOYSA-N -1 0 367.066 2.345 50 30 FEEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)c1ccc([S@@](C)=O)cc1 ZINC000048677116 570958354 /nfs/dbraw/zinc/95/83/54/570958354.db2.gz YHTSOCNYUUSHGD-QHCPKHFHSA-N -1 0 366.464 2.105 50 30 FEEARM N#CCCN1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)[O-])c2)CC1 ZINC000045967828 571142914 /nfs/dbraw/zinc/14/29/14/571142914.db2.gz IEKQMSXNXKNUHY-UHFFFAOYSA-N -1 0 356.426 2.159 50 30 FEEARM O=C(CCN1C(=O)c2ccccc2C1=O)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048595016 540367593 /nfs/dbraw/zinc/36/75/93/540367593.db2.gz UYDPWMAFGPFSMC-UHFFFAOYSA-N -1 0 372.402 2.159 50 30 FEEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)COC3)cc1 ZINC000050204754 540403728 /nfs/dbraw/zinc/40/37/28/540403728.db2.gz TVGWHUDAGJHVEY-UHFFFAOYSA-N -1 0 374.418 2.046 50 30 FEEARM C[C@@H](Oc1ccccc1C#N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000299747430 205126832 /nfs/dbraw/zinc/12/68/32/205126832.db2.gz CZJNSFPNSVQNRF-DYVFJYSZSA-N -1 0 350.374 2.364 50 30 FEEARM CCc1ccc(C(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)o1 ZINC000089286573 542760062 /nfs/dbraw/zinc/76/00/62/542760062.db2.gz QBJQHOYROWHBAS-LBPRGKRZSA-N -1 0 372.443 2.486 50 30 FEEARM CCOc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000100006074 543024232 /nfs/dbraw/zinc/02/42/32/543024232.db2.gz GEUAGTUZXJEKEH-LTGZKZEYSA-N -1 0 367.434 2.343 50 30 FEEARM COCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 ZINC000048643044 522942512 /nfs/dbraw/zinc/94/25/12/522942512.db2.gz XMOWUTCYFNCUKN-UHFFFAOYSA-N -1 0 374.418 2.411 50 30 FEEARM O=C([O-])COc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1 ZINC000000945541 527620638 /nfs/dbraw/zinc/62/06/38/527620638.db2.gz IOSKDDSUQPGRIV-KGENOOAVSA-N -1 0 353.422 2.302 50 30 FEEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCC[C@H]3OC)cc2[n-]c1=S ZINC000163429697 546144971 /nfs/dbraw/zinc/14/49/71/546144971.db2.gz FYSRJDLVONNIDR-DZGCQCFKSA-N -1 0 359.451 2.169 50 30 FEEARM COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)Cc2c(C)noc2C)c1 ZINC000048493130 570956332 /nfs/dbraw/zinc/95/63/32/570956332.db2.gz PSVCDRUIHKECAQ-UHFFFAOYSA-N -1 0 354.384 2.197 50 30 FEEARM C#CCCCS(=O)(=O)[N-]c1nc2n(c1C(=O)OC(C)(C)C)CCCC2 ZINC000864097085 683801073 /nfs/dbraw/zinc/80/10/73/683801073.db2.gz ZEPAPGUSCCTDCW-UHFFFAOYSA-N -1 0 367.471 2.330 50 30 FEEARM C=C(C)COc1ccc2c(C)c(CCC(=O)NCC(=O)[O-])c(=O)oc2c1 ZINC000006624089 539431509 /nfs/dbraw/zinc/43/15/09/539431509.db2.gz NDTLXCPFWVDDRJ-UHFFFAOYSA-N -1 0 359.378 2.190 50 30 FEEARM N#CC1=C([O-])NC(N2CCN(c3ccc(F)cc3)CC2)=NC12CCCCC2 ZINC000006703668 539434775 /nfs/dbraw/zinc/43/47/75/539434775.db2.gz ZLBPOWHKTMAXTL-QGZVFWFLSA-N -1 0 369.444 2.276 50 30 FEEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(CC=C)C2=O)cc1OCC ZINC000013388284 539586579 /nfs/dbraw/zinc/58/65/79/539586579.db2.gz RVJQKIKRYDQMJE-KAMYIIQDSA-N -1 0 356.378 2.298 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)COC3)c(OC)c1 ZINC000050205126 540403733 /nfs/dbraw/zinc/40/37/33/540403733.db2.gz LPYNHTNGFSXRKB-UHFFFAOYSA-N -1 0 363.391 2.428 50 30 FEEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C)c1 ZINC000066003257 541277770 /nfs/dbraw/zinc/27/77/70/541277770.db2.gz DFRHXSLQVJJVHG-UHFFFAOYSA-N -1 0 354.428 2.087 50 30 FEEARM COc1ccc(N[C@@H]2CCCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)cc1 ZINC000072168817 541794762 /nfs/dbraw/zinc/79/47/62/541794762.db2.gz NFNMURSUADSKNG-MRXNPFEDSA-N -1 0 366.421 2.280 50 30 FEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036352735 204352617 /nfs/dbraw/zinc/35/26/17/204352617.db2.gz XNSGYLJDVYKUHB-GOSISDBHSA-N -1 0 371.437 2.196 50 30 FEEARM CC(=O)Nc1ccc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000042304041 205095382 /nfs/dbraw/zinc/09/53/82/205095382.db2.gz PQSDNAZRNUWSCV-IZZDOVSWSA-N -1 0 369.402 2.035 50 30 FEEARM Cc1cccc(C)c1OCC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000042307341 205095668 /nfs/dbraw/zinc/09/56/68/205095668.db2.gz CJLNMAOQTZOKOK-UHFFFAOYSA-N -1 0 358.419 2.200 50 30 FEEARM C=C(C)C[C@@H]1N(c2ccc(OC)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004028915 206162972 /nfs/dbraw/zinc/16/29/72/206162972.db2.gz BMKMRTFBOUSADG-QOSLBHJFSA-N -1 0 355.390 2.401 50 30 biogenic FEEARM C=C(C)C[C@H]1N(c2cccc(OC)c2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000005389818 206193504 /nfs/dbraw/zinc/19/35/04/206193504.db2.gz NAMJXTOLLRLBNM-XFEYQPKCSA-N -1 0 355.390 2.401 50 30 FEEARM C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2c1 ZINC000006623950 206201603 /nfs/dbraw/zinc/20/16/03/206201603.db2.gz LWPLFJDPIBIWJC-LBPRGKRZSA-N -1 0 359.378 2.188 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)c2ccco2)cc1C ZINC000095373451 542964041 /nfs/dbraw/zinc/96/40/41/542964041.db2.gz PSSNTRBXBZDLNI-NSHDSACASA-N -1 0 366.395 2.060 50 30 FEEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102803311 543080926 /nfs/dbraw/zinc/08/09/26/543080926.db2.gz MDSXWIVCDNJVOE-UYTDBDHRSA-N -1 0 373.792 2.460 50 30 FEEARM COc1cc(/C=N/n2cnnc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000001177653 522005178 /nfs/dbraw/zinc/00/51/78/522005178.db2.gz FIUTUFBXWCAPDN-ZVBGSRNCSA-N -1 0 352.350 2.446 50 30 FEEARM COc1ccc(Cc2n[n-]c(N/N=C/c3cccs3)nc2=O)cc1OC ZINC000005728356 524162223 /nfs/dbraw/zinc/16/22/23/524162223.db2.gz VLPZGKCCKWTQKM-VCHYOVAHSA-N -1 0 371.422 2.280 50 30 FEEARM Cc1cc(Nc2ccncc2S(=O)(=O)[N-]C(=O)NC(C)C)ccc1O ZINC000065743032 525307816 /nfs/dbraw/zinc/30/78/16/525307816.db2.gz BJCCDWZGWOVSPR-UHFFFAOYSA-N -1 0 364.427 2.440 50 30 in-vitro FEEARM C[C@H](OCC1CC1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000068335871 525899080 /nfs/dbraw/zinc/89/90/80/525899080.db2.gz CKRMUIUMUHNUHF-NSHDSACASA-N -1 0 355.412 2.308 50 30 FEEARM O=C([N-]S(=O)(=O)c1cccnc1)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000042322028 527160603 /nfs/dbraw/zinc/16/06/03/527160603.db2.gz JFICOONTQWJAAJ-OAHLLOKOSA-N -1 0 362.407 2.333 50 30 FEEARM C[C@@H]1c2ccccc2O[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159976912 545997284 /nfs/dbraw/zinc/99/72/84/545997284.db2.gz CPGVDWZUCGQURE-QLJPJBMISA-N -1 0 360.366 2.067 50 30 FEEARM COc1cccc([C@H]2C[C@H]2C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000160032103 546001946 /nfs/dbraw/zinc/00/19/46/546001946.db2.gz VAEJZPWGQVHWAO-ZIAGYGMSSA-N -1 0 374.393 2.315 50 30 FEEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1 ZINC000253535589 549690533 /nfs/dbraw/zinc/69/05/33/549690533.db2.gz HICJZFQMUZCPSQ-ISTRZQFTSA-N -1 0 355.369 2.348 50 30 FEEARM N#Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2CC(=O)Nc3ccccc32)c1 ZINC000048601126 570957946 /nfs/dbraw/zinc/95/79/46/570957946.db2.gz IINOHIAIGDALIQ-CQSZACIVSA-N -1 0 355.375 2.329 50 30 FEEARM Cc1nc(C)c(S(=O)(=O)[N-]C(=O)c2ccc([S@@](C)=O)cc2)s1 ZINC000083150455 571209497 /nfs/dbraw/zinc/20/94/97/571209497.db2.gz HORNEOHMACVMHL-NRFANRHFSA-N -1 0 358.466 2.191 50 30 FEEARM N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC000032721146 539949265 /nfs/dbraw/zinc/94/92/65/539949265.db2.gz KEQYPCXYACZODH-UHFFFAOYSA-N -1 0 371.418 2.301 50 30 FEEARM N#Cc1c(N)nc2c(c1-c1cnc(NCC(=O)[O-])nc1)CCc1ccccc1-2 ZINC000071754124 541770665 /nfs/dbraw/zinc/77/06/65/541770665.db2.gz NELAEZJJRBURME-UHFFFAOYSA-N -1 0 372.388 2.255 50 30 FEEARM CC(=O)c1cccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)C2CCOCC2)c1 ZINC000071844006 541774166 /nfs/dbraw/zinc/77/41/66/541774166.db2.gz NWFVHDFZPSIWFN-LBPRGKRZSA-N -1 0 355.412 2.122 50 30 FEEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(C[C@@H]2CCCO2)c1=O ZINC000004163297 204125267 /nfs/dbraw/zinc/12/52/67/204125267.db2.gz VWQXIFQOTYLMML-AWEZNQCLSA-N -1 0 358.781 2.489 50 30 FEEARM O=C(/C(=N\[O-])n1cncn1)c1ccc(Br)cc1Br ZINC000004828594 204167000 /nfs/dbraw/zinc/16/70/00/204167000.db2.gz ZQEHBOYABWJKBO-XNTDXEJSSA-N -1 0 373.992 2.322 50 30 FEEARM C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)[O-] ZINC000006658951 263346583 /nfs/dbraw/zinc/34/65/83/263346583.db2.gz PIUYYXCJYFSJDL-IIBSKXHVSA-N -1 0 373.386 2.332 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CN[C@@H](CC)Cc2c[nH]c3ccccc23)C1=O ZINC000101033932 518838866 /nfs/dbraw/zinc/83/88/66/518838866.db2.gz AFGPOBMSOGZVCB-AOHITCTBSA-N -1 0 366.421 2.227 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCc2c[nH]c3ccccc23)C1=O ZINC000100158119 518838960 /nfs/dbraw/zinc/83/89/60/518838960.db2.gz CICSXTQMBIVYNL-BMRADRMJSA-N -1 0 366.421 2.229 50 30 FEEARM COc1ccccc1C1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000170606818 546164966 /nfs/dbraw/zinc/16/49/66/546164966.db2.gz LZUJGLDKZFRPGX-UHFFFAOYSA-N -1 0 356.403 2.104 50 30 FEEARM C=CCn1c(=O)c2ccc(C(=O)NC3CCC(C)(O)CC3)cc2[n-]c1=S ZINC000170653381 546168882 /nfs/dbraw/zinc/16/88/82/546168882.db2.gz NZGNMBCJQSPWCP-UHFFFAOYSA-N -1 0 373.478 2.295 50 30 FEEARM N#CC(C(=O)NC1CC1)=C([O-])c1nn(-c2ccccc2F)c2c1CCC2 ZINC000103504819 570851127 /nfs/dbraw/zinc/85/11/27/570851127.db2.gz PPWLUJAGELQSBO-ZDUSSCGKSA-N -1 0 352.369 2.101 50 30 FEEARM CC(=O)NC(=Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000048600138 570958115 /nfs/dbraw/zinc/95/81/15/570958115.db2.gz CRLVEVDNIFBQOK-BOPFTXTBSA-N -1 0 369.402 2.381 50 30 FEEARM O=C(COC1CCCC1)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000049135865 570961462 /nfs/dbraw/zinc/96/14/62/570961462.db2.gz SLJQJQKQSAZBQE-UHFFFAOYSA-N -1 0 363.233 2.449 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000057512889 540800890 /nfs/dbraw/zinc/80/08/90/540800890.db2.gz JFFBTZQFKDOSCO-UHFFFAOYSA-N -1 0 358.419 2.338 50 30 FEEARM C=CCOc1cc(Br)c(/C=C2/NC(=O)[N-]C2=O)cc1OC ZINC000004183103 207006130 /nfs/dbraw/zinc/00/61/30/207006130.db2.gz GLEHAWXNPUCGQK-BJMVGYQFSA-N -1 0 353.172 2.203 50 30 FEEARM COc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc(Br)c1OCC#N ZINC000096580190 542999236 /nfs/dbraw/zinc/99/92/36/542999236.db2.gz VQQFVGKKWRKBOP-BXKDBHETSA-N -1 0 373.228 2.148 50 30 FEEARM O=C([O-])CCNC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000006659696 263346144 /nfs/dbraw/zinc/34/61/44/263346144.db2.gz XAOMXGQFJANOQY-DHDCSXOGSA-N -1 0 373.386 2.334 50 30 FEEARM N#Cc1c(F)cccc1S(=O)(=O)[N-]C(=O)c1ccc(C2(C#N)CC2)cc1 ZINC000159912118 545991684 /nfs/dbraw/zinc/99/16/84/545991684.db2.gz IVAJDYATXIAILY-UHFFFAOYSA-N -1 0 369.377 2.371 50 30 FEEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)C[C@@H]1OCCc2ccccc21 ZINC000170628834 546166765 /nfs/dbraw/zinc/16/67/65/546166765.db2.gz JMNCRFPWBBRLQK-SFHVURJKSA-N -1 0 370.430 2.208 50 30 FEEARM C=C(Br)CNC(=O)c1ccc2c(c1)[n-]c(=S)n(CC)c2=O ZINC000103469618 570850542 /nfs/dbraw/zinc/85/05/42/570850542.db2.gz UXUKGOYSPQSTOZ-UHFFFAOYSA-N -1 0 368.256 2.344 50 30 FEEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccc([S@@](C)=O)cc2)c1 ZINC000045087264 570905386 /nfs/dbraw/zinc/90/53/86/570905386.db2.gz MSEVEBPZEOLEDW-QHCPKHFHSA-N -1 0 365.432 2.320 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1 ZINC000048472890 570955772 /nfs/dbraw/zinc/95/57/72/570955772.db2.gz QRKBLKBIIIIFRJ-SNVBAGLBSA-N -1 0 370.427 2.448 50 30 FEEARM COc1ccc(CC(=O)[N-]S(=O)(=O)c2c(C)noc2C)cc1OC ZINC000048490147 570956317 /nfs/dbraw/zinc/95/63/17/570956317.db2.gz GQPIIBCPJIHBLK-UHFFFAOYSA-N -1 0 354.384 2.197 50 30 FEEARM COc1ccccc1CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000048642863 570958591 /nfs/dbraw/zinc/95/85/91/570958591.db2.gz JUDPPKKBNHOETG-UHFFFAOYSA-N -1 0 374.418 2.468 50 30 FEEARM COc1ccccc1C=CC(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048509776 670265517 /nfs/dbraw/zinc/26/55/17/670265517.db2.gz HBKQLHCPCUSYCV-DHZHZOJOSA-N -1 0 360.391 2.153 50 30 FEEARM O=C([O-])C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000002213742 539345485 /nfs/dbraw/zinc/34/54/85/539345485.db2.gz OOJUGXUVNLRMBU-UHFFFAOYSA-N -1 0 352.799 2.150 50 30 FEEARM Cc1nc(-n2cccc2)sc1C(=O)N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC000225683275 209826793 /nfs/dbraw/zinc/82/67/93/209826793.db2.gz SJSFXPHTEYFVJJ-UHFFFAOYSA-N -1 0 365.418 2.001 50 30 FEEARM CC[C@H](C)NC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000031610500 539913893 /nfs/dbraw/zinc/91/38/93/539913893.db2.gz TYYPTSMTPZBURB-NSHDSACASA-N -1 0 372.450 2.324 50 30 FEEARM N#Cc1cccc([N-]S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)cs2)c1 ZINC000065119374 541226938 /nfs/dbraw/zinc/22/69/38/541226938.db2.gz UDDLSXWBIWWYAD-UHFFFAOYSA-N -1 0 358.404 2.171 50 30 FEEARM COc1ncc(-c2cc(-c3[nH]c(C)c(C(=O)[O-])c3C)nc(N)c2C#N)cn1 ZINC000071746035 541769409 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C=CCN1C(=O)[N-]C(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C1=O ZINC000020111525 539672412 /nfs/dbraw/zinc/67/24/12/539672412.db2.gz BLCWKTNERRHLLE-IKESIWSLSA-N -1 0 355.398 2.102 50 30 FEEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(C[C@H]2CCCO2)c1=O ZINC000004163298 207004518 /nfs/dbraw/zinc/00/45/18/207004518.db2.gz VWQXIFQOTYLMML-CQSZACIVSA-N -1 0 358.781 2.489 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)N1CCc2ccccc2C1 ZINC000068237569 208315285 /nfs/dbraw/zinc/31/52/85/208315285.db2.gz ZUVXMCWGOBVUBJ-UHFFFAOYSA-N -1 0 371.462 2.317 50 30 FEEARM CCOC(=O)c1cc(S(=O)(=O)[N-]c2c(C#N)ccc(F)c2F)cn1C ZINC000095944153 209088839 /nfs/dbraw/zinc/08/88/39/209088839.db2.gz DICUHKUMWXQYAG-UHFFFAOYSA-N -1 0 369.349 2.152 50 30 FEEARM COc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(CNC(C)=O)cc1 ZINC000048491721 570956153 /nfs/dbraw/zinc/95/61/53/570956153.db2.gz OQPQJOOJTSPQTK-UHFFFAOYSA-N -1 0 362.407 2.025 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)CCO3)cc1OC ZINC000048492468 570956260 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50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C1=O ZINC000008994518 539495686 /nfs/dbraw/zinc/49/56/86/539495686.db2.gz BLCWKTNERRHLLE-OKFGHLOFSA-N -1 0 355.398 2.102 50 30 FEEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCC(C)C)c1=O ZINC000170624599 209375853 /nfs/dbraw/zinc/37/58/53/209375853.db2.gz ATZOLDGVRUGXAZ-UHFFFAOYSA-N -1 0 360.410 2.296 50 30 FEEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)Sc2nncn2C)c(C)c1 ZINC000048476385 208406730 /nfs/dbraw/zinc/40/67/30/208406730.db2.gz RHRHRZOYWHPRLH-LLVKDONJSA-N -1 0 354.457 2.258 50 30 FEEARM Cc1ccccc1N1CCN(C(=O)c2c[n-]c(=O)c(C#N)c2C)[C@H](C)C1 ZINC000077523668 132188668 /nfs/dbraw/zinc/18/86/68/132188668.db2.gz JOHUPOXHJDOUHR-CQSZACIVSA-N -1 0 350.422 2.214 50 30 FEEARM N#Cc1cccc(S(=O)(=O)[N-]C(=O)C[C@@H]2OCCc3ccsc32)c1 ZINC000170621159 546166857 /nfs/dbraw/zinc/16/68/57/546166857.db2.gz HVFPKANQTAGBDM-AWEZNQCLSA-N -1 0 362.432 2.129 50 30 FEEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000252679398 549677541 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FEEARM CS(=O)(=O)[N-]c1ccc(C(=O)NC2(c3ccc(C#N)cc3)CCC2)cn1 ZINC000585123822 571320667 /nfs/dbraw/zinc/32/06/67/571320667.db2.gz AVRZKGVQLHPWOS-UHFFFAOYSA-N -1 0 370.434 2.134 50 30 FEEARM Cc1cc(NN=Cc2ccco2)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 ZINC000005030695 539400250 /nfs/dbraw/zinc/40/02/50/539400250.db2.gz MAMIMNIXGVYGHO-ZDLGFXPLSA-N -1 0 372.410 2.207 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(=O)[nH]c3ccccc32)n1 ZINC000007138931 539449451 /nfs/dbraw/zinc/44/94/51/539449451.db2.gz YIPLAYGNKXSQBU-ZDUSSCGKSA-N -1 0 367.386 2.326 50 30 FEEARM N#CC1=C([O-])NC(N2CCN(c3ccccc3F)CC2)=NC12CCCCC2 ZINC000009504988 539504210 /nfs/dbraw/zinc/50/42/10/539504210.db2.gz MBQGPAUXYKHWDF-OAHLLOKOSA-N -1 0 369.444 2.276 50 30 FEEARM COc1cc(NS(=O)(=O)c2cccc(C#N)c2)c(C(=O)[O-])cc1OC ZINC000012548384 539564660 /nfs/dbraw/zinc/56/46/60/539564660.db2.gz FYBZTBBPOHGGIH-UHFFFAOYSA-N -1 0 362.363 2.074 50 30 FEEARM CCc1nc(S[C@H](C)C(=O)Nc2ccccc2OC)[n-]c(=O)c1C#N ZINC000005239011 209439940 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Cc1nc(=O)[n-]c(SCC(=O)N[C@@H]2CCCc3ccccc32)c1C#N ZINC000032776378 208040668 /nfs/dbraw/zinc/04/06/68/208040668.db2.gz VGCINPMUZCBLBK-OAHLLOKOSA-N -1 0 354.435 2.236 50 30 FEEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000001170978 132380710 /nfs/dbraw/zinc/38/07/10/132380710.db2.gz LUCRWGITYVYISO-GIJQJNRQSA-N -1 0 357.361 2.304 50 30 FEEARM C=C(C)C[C@@H]1N(Cc2ccc(OC)cc2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004720660 263336401 /nfs/dbraw/zinc/33/64/01/263336401.db2.gz CYOKHXZXJDYXLW-BWZHCXAASA-N -1 0 369.417 2.397 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2OC)cc1OC ZINC000095385801 524997257 /nfs/dbraw/zinc/99/72/57/524997257.db2.gz MEISVNYKXMEBMM-UHFFFAOYSA-N -1 0 351.380 2.406 50 30 FEEARM CC(C)Cc1nc(C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)cs1 ZINC000160081909 546005815 /nfs/dbraw/zinc/00/58/15/546005815.db2.gz RMYRYLTXEUTXHQ-UHFFFAOYSA-N -1 0 367.427 2.471 50 30 FEEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H]3OC)cc2[n-]c1=S ZINC000163429908 546145042 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FEEARM CCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000013230974 539585228 /nfs/dbraw/zinc/58/52/28/539585228.db2.gz ZEXRZSSAIUIKIB-UHFFFAOYSA-N -1 0 354.362 2.350 50 30 FEEARM COc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000017249589 539640581 /nfs/dbraw/zinc/64/05/81/539640581.db2.gz SLSADYNITBXPOO-KRWDZBQOSA-N -1 0 367.357 2.358 50 30 FEEARM CN(C)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[n-]2)cc1 ZINC000019898580 539670868 /nfs/dbraw/zinc/67/08/68/539670868.db2.gz PAFOUBBDSLPOSW-UHFFFAOYSA-N -1 0 371.340 2.183 50 30 FEEARM Cc1oc(C)c(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1C ZINC000054487875 540592492 /nfs/dbraw/zinc/59/24/92/540592492.db2.gz QLZBOQMWCLESGV-UHFFFAOYSA-N -1 0 371.436 2.302 50 30 FEEARM COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100435227 209213319 /nfs/dbraw/zinc/21/33/19/209213319.db2.gz ULRZZRMGXUQMJV-INIZCTEOSA-N -1 0 358.350 2.441 50 30 FEEARM N#Cc1cc(I)c([O-])c(I)c1 ZINC000004262023 207009581 /nfs/dbraw/zinc/00/95/81/207009581.db2.gz NRXQIUSYPAHGNM-UHFFFAOYSA-N -1 0 370.915 2.473 50 30 in-vitro FEEARM COc1ccc(OC)c(C(=O)[N-]S(=O)(=O)c2cn(C(C)C)cn2)c1 ZINC000089490568 524797691 /nfs/dbraw/zinc/79/76/91/524797691.db2.gz ZVRAZFTWAKNTNG-UHFFFAOYSA-N -1 0 353.400 2.175 50 30 FEEARM C[C@@H]1c2ccccc2O[C@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000170630743 546167685 /nfs/dbraw/zinc/16/76/85/546167685.db2.gz QDUGYXJQNQIJBV-SJKOYZFVSA-N -1 0 356.403 2.069 50 30 FEEARM CC(C)(C(=O)[N-]S(=O)(=O)c1ccc(Cl)cn1)c1cccc(C#N)c1 ZINC000170645721 546168942 /nfs/dbraw/zinc/16/89/42/546168942.db2.gz NUGICJFWJOUXIR-UHFFFAOYSA-N -1 0 363.826 2.389 50 30 FEEARM Cc1noc(C)c1CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048535933 570957186 /nfs/dbraw/zinc/95/71/86/570957186.db2.gz PIIUATJHSREZCK-UHFFFAOYSA-N -1 0 366.395 2.341 50 30 FEEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000118148997 571175488 /nfs/dbraw/zinc/17/54/88/571175488.db2.gz OMHULIOQZCOHHN-SJKOYZFVSA-N -1 0 356.403 2.236 50 30 FEEARM CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2C1 ZINC000004275192 539380630 /nfs/dbraw/zinc/38/06/30/539380630.db2.gz HNCBLYGQFOIUEM-UHFFFAOYSA-N -1 0 360.351 2.278 50 30 FEEARM N#CC1=C([O-])NC(N2CCN(c3ccc(F)cc3)CC2)=NC12CCCCC2 ZINC000006703667 539435086 /nfs/dbraw/zinc/43/50/86/539435086.db2.gz ZLBPOWHKTMAXTL-KRWDZBQOSA-N -1 0 369.444 2.276 50 30 FEEARM C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000055342795 540647915 /nfs/dbraw/zinc/64/79/15/540647915.db2.gz FVWGCQJDUIEPGW-SJORKVTESA-N -1 0 351.406 2.011 50 30 FEEARM CC(C)(C)N1C(=O)[N-]C(=O)C(=NNc2ccc(Br)cc2)C1=O ZINC000005563143 207106061 /nfs/dbraw/zinc/10/60/61/207106061.db2.gz JUGITFCMJHKLQM-VCHYOVAHSA-N -1 0 367.203 2.094 50 30 FEEARM Cc1nc(=O)[n-]c(SCC(=O)Nc2ccc(F)c(F)c2F)c1C#N ZINC000032776358 208041843 /nfs/dbraw/zinc/04/18/43/208041843.db2.gz YKAXIRBHBPGPSQ-UHFFFAOYSA-N -1 0 354.313 2.098 50 30 FEEARM Cc1cc(NN=Cc2ccco2)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 ZINC000033707327 208098046 /nfs/dbraw/zinc/09/80/46/208098046.db2.gz MAMIMNIXGVYGHO-VCHYOVAHSA-N -1 0 372.410 2.207 50 30 FEEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC([C@H](O)Cc2ccccc2)CC1 ZINC000077486118 542387268 /nfs/dbraw/zinc/38/72/68/542387268.db2.gz HXSFZAJEBCAEPZ-LJQANCHMSA-N -1 0 365.433 2.011 50 30 FEEARM COc1cccc(-c2c(C#N)c(N)nc3c2COCC3)c1O[C@@H](C)C(=O)[O-] ZINC000071762471 208776310 /nfs/dbraw/zinc/77/63/10/208776310.db2.gz RRRVQRDHHYNMKJ-JTQLQIEISA-N -1 0 369.377 2.136 50 30 FEEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)[O-])cc1 ZINC000103520218 543113936 /nfs/dbraw/zinc/11/39/36/543113936.db2.gz VFGFHYGTCSMMSO-GROYHEBESA-N -1 0 367.357 2.202 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)CNC(=O)c2ccc(C)s2)cc1 ZINC000048582965 263407638 /nfs/dbraw/zinc/40/76/38/263407638.db2.gz YXDDUMPIVXLZDB-UHFFFAOYSA-N -1 0 368.436 2.140 50 30 FEEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(CNC(C)=O)s2)cc1 ZINC000058044940 523377171 /nfs/dbraw/zinc/37/71/71/523377171.db2.gz MOZXDVKDKUMVMB-UHFFFAOYSA-N -1 0 368.436 2.086 50 30 FEEARM C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000116595090 571055729 /nfs/dbraw/zinc/05/57/29/571055729.db2.gz ZUJOVQNELHMQSL-KEYYUXOJSA-N -1 0 364.467 2.488 50 30 FEEARM CN1Cc2cc([N-]S(=O)(=O)c3ccc(C#N)cc3F)ccc2NC1=O ZINC000548477909 673961811 /nfs/dbraw/zinc/96/18/11/673961811.db2.gz MROZFPGIKOCVJC-UHFFFAOYSA-N -1 0 360.370 2.475 50 30 FEEARM C=CCn1c(SCC(=O)[O-])nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000000856385 539335175 /nfs/dbraw/zinc/33/51/75/539335175.db2.gz UPXQIEUCFQTEFK-UHFFFAOYSA-N -1 0 365.411 2.334 50 30 FEEARM O=C([O-])C(=CC(=O)c1ccccc1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008856042 539493969 /nfs/dbraw/zinc/49/39/69/539493969.db2.gz ZBGJWYSYUMXCQA-UKTHLTGXSA-N -1 0 372.293 2.271 50 30 FEEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000009265284 539499551 /nfs/dbraw/zinc/49/95/51/539499551.db2.gz UPUOTQBVDWEFKD-BOPFTXTBSA-N -1 0 370.368 2.336 50 30 FEEARM Cc1nc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)cc2F)c1C#N ZINC000032776363 209850883 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/nfs/dbraw/zinc/14/87/83/136148783.db2.gz JEPOGRLXBWMBJC-UHFFFAOYSA-N -1 0 363.377 2.490 50 30 FEEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccnc2)s1 ZINC000102741520 222306447 /nfs/dbraw/zinc/30/64/47/222306447.db2.gz KEPYMBCOAUHQNV-REQDGWNSSA-N -1 0 368.374 2.461 50 30 FEEARM Cc1nnc(NC(=S)N=Cc2ccc(Br)cc2)[n-]c1=O ZINC000005401702 518342500 /nfs/dbraw/zinc/34/25/00/518342500.db2.gz FHMMBAGVLKHYGF-MKMNVTDBSA-N -1 0 352.217 2.464 50 30 FEEARM CC(=O)Nc1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000007735182 519738312 /nfs/dbraw/zinc/73/83/12/519738312.db2.gz WNESHNFMDQHURO-CQSZACIVSA-N -1 0 357.391 2.443 50 30 FEEARM Cc1ccc(S(=O)(=O)NCC/N=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000009426207 525567077 /nfs/dbraw/zinc/56/70/77/525567077.db2.gz NXEMXFKFTFKOCQ-GZTJUZNOSA-N -1 0 363.395 2.006 50 30 FEEARM COc1cccc([C@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000160031860 546002726 /nfs/dbraw/zinc/00/27/26/546002726.db2.gz VAEJZPWGQVHWAO-KGLIPLIRSA-N -1 0 374.393 2.315 50 30 FEEARM C[C@@H]1c2ccccc2O[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000170630739 546168131 /nfs/dbraw/zinc/16/81/31/546168131.db2.gz QDUGYXJQNQIJBV-PXAZEXFGSA-N -1 0 356.403 2.069 50 30 FEEARM C=CCNC(=O)C(C#N)=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000253397377 549685522 /nfs/dbraw/zinc/68/55/22/549685522.db2.gz YJOUHQUFUAUMKF-LLVKDONJSA-N -1 0 364.283 2.380 50 30 FEEARM N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])cc1C(F)(F)F ZINC000262701926 549840729 /nfs/dbraw/zinc/84/07/29/549840729.db2.gz ZFECQJQXUPXTCN-LBPRGKRZSA-N -1 0 362.329 2.205 50 30 FEEARM COc1cc(C#N)ccc1OCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21 ZINC000263727634 549927222 /nfs/dbraw/zinc/92/72/22/549927222.db2.gz PAAXHLQUTWDZKX-KKUMJFAQSA-N -1 0 358.394 2.190 50 30 FEEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1 ZINC000048560843 570956923 /nfs/dbraw/zinc/95/69/23/570956923.db2.gz LMNMGGLRWHLCJE-JTQLQIEISA-N -1 0 370.427 2.448 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C2CCCC2)cc1 ZINC000048584412 570957879 /nfs/dbraw/zinc/95/78/79/570957879.db2.gz DPAACEWQLTVLQF-HNNXBMFYSA-N -1 0 354.428 2.035 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1 ZINC000048584697 570957884 /nfs/dbraw/zinc/95/78/84/570957884.db2.gz ZYBWUMUHMNQDIU-SNVBAGLBSA-N -1 0 358.416 2.254 50 30 FEEARM CO[C@@H](C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000083897637 571057752 /nfs/dbraw/zinc/05/77/52/571057752.db2.gz PFMBUBWYNRCLHH-MRXNPFEDSA-N -1 0 363.391 2.491 50 30 FEEARM C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2OC)C(=O)NC1=S ZINC000001299119 210148375 /nfs/dbraw/zinc/14/83/75/210148375.db2.gz ZWUVSDJNYIQQIM-PKNBQFBNSA-N -1 0 362.407 2.365 50 30 FEEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@H](C)c2ccc(F)cc2F)c1C#N ZINC000032776408 539952625 /nfs/dbraw/zinc/95/26/25/539952625.db2.gz ANLQTVOBXTWIRZ-MRVPVSSYSA-N -1 0 364.377 2.198 50 30 FEEARM CCOc1ccc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000042302765 540058577 /nfs/dbraw/zinc/05/85/77/540058577.db2.gz NFVKNDCKPOJMNZ-KPKJPENVSA-N -1 0 356.403 2.475 50 30 FEEARM O=C([N-]S(=O)(=O)c1cccnc1)c1cc(Cl)c2c(c1)OCCO2 ZINC000042321871 540058710 /nfs/dbraw/zinc/05/87/10/540058710.db2.gz VIXONIPQWNGSMI-UHFFFAOYSA-N -1 0 354.771 2.200 50 30 FEEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)COC3)cc1 ZINC000050204531 540403221 /nfs/dbraw/zinc/40/32/21/540403221.db2.gz KPGLXVCCJWKUCU-UHFFFAOYSA-N -1 0 360.391 2.369 50 30 FEEARM Cc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)s1 ZINC000054487054 540592534 /nfs/dbraw/zinc/59/25/34/540592534.db2.gz RVUQBLBPCUTBKV-UHFFFAOYSA-N -1 0 359.450 2.154 50 30 FEEARM Cc1cc(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c(C)s1 ZINC000054487360 540592700 /nfs/dbraw/zinc/59/27/00/540592700.db2.gz QMHHMEYLTHVBND-UHFFFAOYSA-N -1 0 373.477 2.462 50 30 FEEARM CN(CCC#N)C(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000072034796 541780573 /nfs/dbraw/zinc/78/05/73/541780573.db2.gz BIENGLUCUHWLGK-UHFFFAOYSA-N -1 0 363.464 2.463 50 30 FEEARM COC[C@H](C)S(=O)(=O)/N=C(\[O-])c1cc2c(nc3sccn23)s1 ZINC000073838832 542006224 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2.412 50 30 FEEARM O=C([O-])COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000102044879 570826134 /nfs/dbraw/zinc/82/61/34/570826134.db2.gz PXKQQCIOVIWVST-AWEZNQCLSA-N -1 0 355.350 2.143 50 30 FEEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)Cc2ccc3c(c2)CCO3)cc1 ZINC000048420118 570954531 /nfs/dbraw/zinc/95/45/31/570954531.db2.gz YQXTYAPNQCYWHO-UHFFFAOYSA-N -1 0 374.418 2.468 50 30 FEEARM CCCOC(=O)NCCOC(=O)N=S(=O)([O-])c1ccc(Cl)cc1 ZINC000003149745 669943747 /nfs/dbraw/zinc/94/37/47/669943747.db2.gz LGRUVTUKUKOXEE-UHFFFAOYSA-N -1 0 364.807 2.096 50 30 FEEARM Cn1c([O-])c(C(=O)C=Cc2c(Cl)cccc2Cl)c(=O)n(C)c1=O ZINC000104273376 670791522 /nfs/dbraw/zinc/79/15/22/670791522.db2.gz WJUWLSCVZBKFEN-SREVYHEPSA-N -1 0 355.177 2.242 50 30 FEEARM C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2C1=O ZINC000009550349 210137500 /nfs/dbraw/zinc/13/75/00/210137500.db2.gz UBNZTSDQVDRHKX-UHFFFAOYSA-N -1 0 350.330 2.419 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cnc3ccccc3n2)n1 ZINC000009254321 539499377 /nfs/dbraw/zinc/49/93/77/539499377.db2.gz YMYZPWPTPAVSRF-LLVKDONJSA-N -1 0 352.375 2.428 50 30 FEEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CCN2Cc3ccccc3C2=O)C1 ZINC000091536650 210073110 /nfs/dbraw/zinc/07/31/10/210073110.db2.gz ZYJRVDWLZXRBJP-HXUWFJFHSA-N -1 0 356.422 2.302 50 30 FEEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc3nnc(C(F)(F)F)n3n2)c1 ZINC000036034008 539985853 /nfs/dbraw/zinc/98/58/53/539985853.db2.gz QDFQTGAZKRWJPX-UBKPWBPPSA-N -1 0 367.247 2.203 50 30 FEEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1Br ZINC000002888082 219474588 /nfs/dbraw/zinc/47/45/88/219474588.db2.gz QCBHAXOIHSGXHC-JXMROGBWSA-N -1 0 365.183 2.106 50 30 FEEARM C=C(C)C[C@@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004044177 219536674 /nfs/dbraw/zinc/53/66/74/219536674.db2.gz PQWSQJPHBKAWTP-DLUQJKKWSA-N -1 0 353.418 2.431 50 30 biogenic FEEARM O=C([O-])[C@H]1c2nc[nH]c2CCN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000072407626 541805619 /nfs/dbraw/zinc/80/56/19/541805619.db2.gz 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CCc1noc(C)c1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000048461725 570955682 /nfs/dbraw/zinc/95/56/82/570955682.db2.gz HINAOUVDJTYWHD-UHFFFAOYSA-N -1 0 352.368 2.010 50 30 FEEARM C=C(C)C[C@H]1N(c2ccc(OC)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004028914 539375411 /nfs/dbraw/zinc/37/54/11/539375411.db2.gz BMKMRTFBOUSADG-XFEYQPKCSA-N -1 0 355.390 2.401 50 30 biogenic FEEARM CC(O)=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1cccnc1 ZINC000004574899 539388024 /nfs/dbraw/zinc/38/80/24/539388024.db2.gz IFHXSEWEQBTMCF-QGZVFWFLSA-N -1 0 368.345 2.034 50 30 FEEARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000004738564 539391158 /nfs/dbraw/zinc/39/11/58/539391158.db2.gz RLTRLTDECDOHQO-FRSZACSASA-N -1 0 370.296 2.335 50 30 FEEARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000004738563 539391298 /nfs/dbraw/zinc/39/12/98/539391298.db2.gz RLTRLTDECDOHQO-MRGVZLDZSA-N -1 0 370.296 2.335 50 30 FEEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1 ZINC000036357423 539988977 /nfs/dbraw/zinc/98/89/77/539988977.db2.gz OUIDYRAMVRUCBK-SFHVURJKSA-N -1 0 371.437 2.196 50 30 FEEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036352734 539989449 /nfs/dbraw/zinc/98/94/49/539989449.db2.gz XNSGYLJDVYKUHB-SFHVURJKSA-N -1 0 371.437 2.196 50 30 FEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036358895 539989610 /nfs/dbraw/zinc/98/96/10/539989610.db2.gz NDDYHHUEGCYZDQ-LJQANCHMSA-N -1 0 371.437 2.045 50 30 FEEARM O=C([O-])[C@@H]1c2nc[nH]c2CCN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000072407627 541805785 /nfs/dbraw/zinc/80/57/85/541805785.db2.gz BOEBTZUUSUGNIC-IBGZPJMESA-N -1 0 365.389 2.127 50 30 FEEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000022883082 211368010 /nfs/dbraw/zinc/36/80/10/211368010.db2.gz LFEYHMNUOTWWCP-PDGQHHTCSA-N -1 0 365.433 2.459 50 30 FEEARM O=C1[N-]C(=S)NC(=O)C1=NNc1ccc(N=Nc2ccccc2)cc1 ZINC000018191471 211193619 /nfs/dbraw/zinc/19/36/19/211193619.db2.gz CCKORLPCWKHSAP-FMQUCBEESA-N -1 0 352.379 2.401 50 30 FEEARM N#Cc1cccc(/C=C\C(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)c1 ZINC000098055544 222224228 /nfs/dbraw/zinc/22/42/28/222224228.db2.gz ITBAXRGMBKGQRF-ALCCZGGFSA-N -1 0 361.810 2.266 50 30 FEEARM CC(=O)Nc1ccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000007737681 519710947 /nfs/dbraw/zinc/71/09/47/519710947.db2.gz QGKRXLQHFGRLSB-CQSZACIVSA-N -1 0 357.391 2.443 50 30 FEEARM CCSc1ccc(C(=O)[N-]S(=O)(=O)c2cc(C#N)ccc2C)cn1 ZINC000170627070 546167220 /nfs/dbraw/zinc/16/72/20/546167220.db2.gz GRONIOSLACDPGQ-UHFFFAOYSA-N -1 0 361.448 2.492 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2c2cccc(C#N)c2)cc1 ZINC000170650438 546168675 /nfs/dbraw/zinc/16/86/75/546168675.db2.gz FABAKQSHTGGTAH-MSOLQXFVSA-N -1 0 368.414 2.369 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2c2cccc(C#N)c2)cc1 ZINC000170650440 546168707 /nfs/dbraw/zinc/16/87/07/546168707.db2.gz FABAKQSHTGGTAH-ZWKOTPCHSA-N -1 0 368.414 2.369 50 30 FEEARM COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)c2cn3ccccc3n2)c1 ZINC000048492993 570956225 /nfs/dbraw/zinc/95/62/25/570956225.db2.gz CESOAIDRHRPCLA-UHFFFAOYSA-N -1 0 361.379 2.045 50 30 FEEARM C[C@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000048505280 570956599 /nfs/dbraw/zinc/95/65/99/570956599.db2.gz AFCCEYBFXIDWMB-ZDUSSCGKSA-N -1 0 371.418 2.163 50 30 FEEARM COc1ccc(Cl)cc1C(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048509932 570956611 /nfs/dbraw/zinc/95/66/11/570956611.db2.gz CEEJIYREWQVMLW-UHFFFAOYSA-N -1 0 368.798 2.141 50 30 FEEARM COc1ccccc1C=CC(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048509774 670265513 /nfs/dbraw/zinc/26/55/13/670265513.db2.gz HBKQLHCPCUSYCV-FLIBITNWSA-N -1 0 360.391 2.153 50 30 FEEARM CC(C)c1nnc(CCC(=O)[N-]S(=O)(=O)N2CCc3ccccc32)o1 ZINC000080288068 670621224 /nfs/dbraw/zinc/62/12/24/670621224.db2.gz XAIXZFYSRJEHTD-UHFFFAOYSA-N -1 0 364.427 2.390 50 30 FEEARM CCc1nc(S[C@@H](C)C(=O)Nc2ccccc2OC)[n-]c(=O)c1C#N ZINC000005239010 539406472 /nfs/dbraw/zinc/40/64/72/539406472.db2.gz UHTKRMALKRIWCM-JTQLQIEISA-N -1 0 358.423 2.332 50 30 FEEARM C=CCOC(=O)[C@@H]1[C@H](c2ccc(CC)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000004908863 210105540 /nfs/dbraw/zinc/10/55/40/210105540.db2.gz QAXDOHCZUUIXCB-OXFYSEKESA-N -1 0 356.422 2.462 50 30 FEEARM Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc(N)c(C#N)cc1C#N ZINC000030831892 539891994 /nfs/dbraw/zinc/89/19/94/539891994.db2.gz WPMMCEPGBGVSDR-UHFFFAOYSA-N -1 0 367.390 2.145 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)C=Cc2ccco2)c1 ZINC000054487060 540592677 /nfs/dbraw/zinc/59/26/77/540592677.db2.gz MWUVGYDPTRHKCC-BQYQJAHWSA-N -1 0 355.393 2.042 50 30 FEEARM N#Cc1nc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)[n-]c1C#N ZINC000012544335 136152078 /nfs/dbraw/zinc/15/20/78/136152078.db2.gz FOTYAQRIKYKRRQ-UHFFFAOYSA-N -1 0 365.353 2.304 50 30 FEEARM O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)c1cccc2c1OCCO2 ZINC000058153880 527191728 /nfs/dbraw/zinc/19/17/28/527191728.db2.gz UZHHSAFJPOXPBD-UHFFFAOYSA-N -1 0 368.798 2.341 50 30 FEEARM N#CC1(NC(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccco2)c3=O)CC1 ZINC000160966376 546088678 /nfs/dbraw/zinc/08/86/78/546088678.db2.gz OYQZDFIHZPVVCV-UHFFFAOYSA-N -1 0 366.402 2.112 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc2c[nH]nc21 ZINC000048536097 570957170 /nfs/dbraw/zinc/95/71/70/570957170.db2.gz NHZHEVUTROOAMC-UHFFFAOYSA-N -1 0 373.390 2.418 50 30 FEEARM O=C1NC(=S)NC(=O)C1=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000004750913 539392363 /nfs/dbraw/zinc/39/23/63/539392363.db2.gz SNUSEFBDJKUCGR-UHFFFAOYSA-N -1 0 369.362 2.401 50 30 FEEARM C=C(C)C[C@H]1N(c2cccc(OC)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002218251 210150589 /nfs/dbraw/zinc/15/05/89/210150589.db2.gz NAMJXTOLLRLBNM-ISIBIEBGSA-N -1 0 355.390 2.401 50 30 FEEARM C=CCn1c(SCC(=O)[O-])nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000072328149 210066365 /nfs/dbraw/zinc/06/63/65/210066365.db2.gz KUFYSCNRZKFYOX-SNVBAGLBSA-N -1 0 364.402 2.271 50 30 FEEARM N#Cc1c(N)nc(-c2cc(C(=O)[O-])n[nH]2)cc1-c1ccc(C#CCCO)cc1 ZINC000072142957 210066147 /nfs/dbraw/zinc/06/61/47/210066147.db2.gz MVMAIMZJLLWXIS-UHFFFAOYSA-N -1 0 373.372 2.025 50 30 FEEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000042233437 540056414 /nfs/dbraw/zinc/05/64/14/540056414.db2.gz OGLYBZBSCIZYMA-NSHDSACASA-N -1 0 364.810 2.484 50 30 FEEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)Cc2cccs2)c1 ZINC000054487048 540592501 /nfs/dbraw/zinc/59/25/01/540592501.db2.gz URWDKKQABUQUGF-UHFFFAOYSA-N -1 0 359.450 2.040 50 30 FEEARM Cc1nn(CC(=O)[O-])c(C)c1-c1cc(-c2ccc(O)cc2)c(C#N)c(N)n1 ZINC000072146925 541788449 /nfs/dbraw/zinc/78/84/49/541788449.db2.gz RZFVQOFJGVHMHA-UHFFFAOYSA-N -1 0 363.377 2.473 50 30 FEEARM COc1cc(/C=N/n2c([O-])nc3c4ccccc4[nH]c3c2=O)ccc1O ZINC000002283905 210388566 /nfs/dbraw/zinc/38/85/66/210388566.db2.gz HSWQFSVRAXQUDN-DJKKODMXSA-N -1 0 350.334 2.180 50 30 FEEARM CCCCSc1nnc2n(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cnn12 ZINC000020594879 520980472 /nfs/dbraw/zinc/98/04/72/520980472.db2.gz YKWRVFHLUWYDQQ-OVCLIPMQSA-N -1 0 361.387 2.314 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H]2COc3ccccc3O2)n1 ZINC000006606087 526426357 /nfs/dbraw/zinc/42/63/57/526426357.db2.gz YCKODBVUPSKYRW-IAQYHMDHSA-N -1 0 358.375 2.011 50 30 FEEARM COc1ccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2c(C)noc2C)cc1 ZINC000048491134 570956334 /nfs/dbraw/zinc/95/63/34/570956334.db2.gz NHHYUZZUBCCYTQ-NSHDSACASA-N -1 0 354.384 2.413 50 30 FEEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)C[C@@H]2OCCc3ccccc32)c1 ZINC000115911171 571092648 /nfs/dbraw/zinc/09/26/48/571092648.db2.gz PDHKUGFBNUBIJG-SFHVURJKSA-N -1 0 370.430 2.208 50 30 FEEARM NC(=S)NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000254348506 571274487 /nfs/dbraw/zinc/27/44/87/571274487.db2.gz KOUSSFCOFUJIJA-UHFFFAOYSA-N -1 0 353.039 2.084 50 30 FEEARM C=CCn1c(=O)[nH]c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O ZINC000009041337 210248684 /nfs/dbraw/zinc/24/86/84/210248684.db2.gz CZAGSXVMVVKPMP-KRWDZBQOSA-N -1 0 366.421 2.289 50 30 FEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000004311650 539381474 /nfs/dbraw/zinc/38/14/74/539381474.db2.gz XVWCAEMLHDZFLM-MRXNPFEDSA-N -1 0 355.321 2.489 50 30 FEEARM N#Cc1c(=O)[n-]c(SCC(=O)NC2CCCC2)nc1-c1ccccc1 ZINC000005239088 219664339 /nfs/dbraw/zinc/66/43/39/219664339.db2.gz DBIHNFHNUSLJQE-UHFFFAOYSA-N -1 0 354.435 2.459 50 30 FEEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1cccc(Cl)c1 ZINC000061721243 212025188 /nfs/dbraw/zinc/02/51/88/212025188.db2.gz LGLQRXHEBVKZGS-UWOKGBPVSA-N -1 0 369.812 2.147 50 30 FEEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccncc2)O3)CC1 ZINC000020518422 211285457 /nfs/dbraw/zinc/28/54/57/211285457.db2.gz ZSUPPZRGCRTCPN-PDGQHHTCSA-N -1 0 351.406 2.151 50 30 FEEARM CC(C)=C1Oc2c(ccc([O-])c2CN2CCN(c3cnccn3)CC2)C1=O ZINC000218541511 132273265 /nfs/dbraw/zinc/27/32/65/132273265.db2.gz ILEKLWBZYQFGBM-UHFFFAOYSA-N -1 0 366.421 2.373 50 30 FEEARM COc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000035326345 521936944 /nfs/dbraw/zinc/93/69/44/521936944.db2.gz JZIHHRCZXGTQHG-SNAWJCMRSA-N -1 0 360.318 2.296 50 30 FEEARM CCc1nc(CC(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cs1 ZINC000065763687 522240930 /nfs/dbraw/zinc/24/09/30/522240930.db2.gz BPJXXPKUWTXZCF-UHFFFAOYSA-N -1 0 368.436 2.365 50 30 FEEARM CS(=O)(=O)c1ccc(C(CN2CCN(c3ccccc3)CC2)=N[O-])cc1 ZINC000252606069 525242998 /nfs/dbraw/zinc/24/29/98/525242998.db2.gz GPERDGVFKOEONF-UHFFFAOYSA-N -1 0 373.478 2.091 50 30 FEEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H]2COc3ccccc3O2)n1 ZINC000006606078 526426587 /nfs/dbraw/zinc/42/65/87/526426587.db2.gz YCKODBVUPSKYRW-ABAIWWIYSA-N -1 0 358.375 2.011 50 30 FEEARM N#Cc1ccc([N+](=O)[O-])cc1NCCN1c2ccccc2[N-]S1(=O)=O ZINC000170601933 546163673 /nfs/dbraw/zinc/16/36/73/546163673.db2.gz KNWSWAUNDJSBLJ-UHFFFAOYSA-N -1 0 359.367 2.055 50 30 FEEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 ZINC000225681595 548740497 /nfs/dbraw/zinc/74/04/97/548740497.db2.gz XKEDYAQOSOQAGC-UHFFFAOYSA-N -1 0 363.295 2.344 50 30 FEEARM C=C(C)C[C@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004044179 539375503 /nfs/dbraw/zinc/37/55/03/539375503.db2.gz PQWSQJPHBKAWTP-DKLJTFSYSA-N -1 0 353.418 2.431 50 30 biogenic FEEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)o1 ZINC000054487224 540592530 /nfs/dbraw/zinc/59/25/30/540592530.db2.gz TYCKXCPZAIZFEB-HJWRWDBZSA-N -1 0 369.420 2.350 50 30 FEEARM COc1cccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1 ZINC000058187278 540832351 /nfs/dbraw/zinc/83/23/51/540832351.db2.gz JEBXUFCCTGNUHV-JTQLQIEISA-N -1 0 358.416 2.254 50 30 FEEARM CC(C)N1CCn2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2C1=O ZINC000065254777 221189297 /nfs/dbraw/zinc/18/92/97/221189297.db2.gz LFZOWKDVWSYCLS-UHFFFAOYSA-N -1 0 358.423 2.025 50 30 FEEARM Cc1c(-c2cc(-c3ccc(OCC(=O)[O-])cc3)nc(N)c2C#N)cnn1C ZINC000071523908 221350253 /nfs/dbraw/zinc/35/02/53/221350253.db2.gz WXGKRBGBXZVCAK-UHFFFAOYSA-N -1 0 363.377 2.375 50 30 FEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 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/nfs/dbraw/zinc/40/63/06/539406306.db2.gz FFESGIVFVBZLSF-SNVBAGLBSA-N -1 0 358.423 2.332 50 30 FEEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1OC ZINC000042304795 540058589 /nfs/dbraw/zinc/05/85/89/540058589.db2.gz CRPPBQKMECTAEZ-UHFFFAOYSA-N -1 0 360.391 2.084 50 30 FEEARM Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000014867707 220134362 /nfs/dbraw/zinc/13/43/62/220134362.db2.gz DGDNNSZIBQXQQO-UHFFFAOYSA-N -1 0 350.421 2.071 50 30 FEEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(O)c(O)c3O)nnc2-1 ZINC000015016527 220141265 /nfs/dbraw/zinc/14/12/65/220141265.db2.gz LAVDUDNISWBDER-CNHKJKLMSA-N -1 0 350.338 2.377 50 30 FEEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)CCc1nccs1 ZINC000065763621 221236884 /nfs/dbraw/zinc/23/68/84/221236884.db2.gz RYJKYAGBDFSLNE-UHFFFAOYSA-N -1 0 354.409 2.208 50 30 FEEARM COc1ccc(C)cc1[C@@H](C(=O)[O-])N1CCN(c2ncccc2C#N)CC1 ZINC000055306886 136126342 /nfs/dbraw/zinc/12/63/42/136126342.db2.gz RXINNIWVVDIMDE-SFHVURJKSA-N -1 0 366.421 2.218 50 30 FEEARM Cc1ccnc(S(=O)(=O)[N-]C(=O)c2cccc(NC(=O)NC3CC3)c2)c1 ZINC000095959561 542984368 /nfs/dbraw/zinc/98/43/68/542984368.db2.gz CQFIXQLMDHTTQJ-UHFFFAOYSA-N -1 0 374.422 2.367 50 30 FEEARM N#C[C@@H]1CCCN(Cc2cc(-c3cnccn3)ccc2OCC(=O)[O-])C1 ZINC000097604104 543014149 /nfs/dbraw/zinc/01/41/49/543014149.db2.gz YBPDDWAUOJQZRM-AWEZNQCLSA-N -1 0 352.394 2.343 50 30 FEEARM N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C(F)(F)F ZINC000262701925 328882348 /nfs/dbraw/zinc/88/23/48/328882348.db2.gz ZFECQJQXUPXTCN-GFCCVEGCSA-N -1 0 362.329 2.205 50 30 FEEARM COc1ccccc1N1CCN(/N=C/c2ccccc2OCC(=O)[O-])CC1 ZINC000001192249 537062691 /nfs/dbraw/zinc/06/26/91/537062691.db2.gz ONGBFKZWJGUXKH-KGENOOAVSA-N -1 0 369.421 2.315 50 30 FEEARM N#Cc1cccc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000170650449 546168875 /nfs/dbraw/zinc/16/88/75/546168875.db2.gz RVVZWFHKWXTEDV-ZWKOTPCHSA-N -1 0 365.414 2.180 50 30 FEEARM CC(=O)NCc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000048505772 570956545 /nfs/dbraw/zinc/95/65/45/570956545.db2.gz AJNQNIIBMWUIPJ-UHFFFAOYSA-N -1 0 371.418 2.029 50 30 FEEARM N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000003772431 539373479 /nfs/dbraw/zinc/37/34/79/539373479.db2.gz JCVXPEQABLUGFU-UHFFFAOYSA-N -1 0 370.368 2.311 50 30 FEEARM CC(O)=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccnc1 ZINC000004574902 539388287 /nfs/dbraw/zinc/38/82/87/539388287.db2.gz IFHXSEWEQBTMCF-KRWDZBQOSA-N -1 0 368.345 2.034 50 30 FEEARM C=C(C)C[C@@H]1N(c2cccc(OC)c2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000005389819 539410235 /nfs/dbraw/zinc/41/02/35/539410235.db2.gz NAMJXTOLLRLBNM-QOSLBHJFSA-N -1 0 355.390 2.401 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NNC(=S)Nc2ccccc2)C1=O ZINC000013865273 539592239 /nfs/dbraw/zinc/59/22/39/539592239.db2.gz VZUVHVQZSXIWCL-OUKQBFOZSA-N -1 0 373.438 2.246 50 30 FEEARM O=[N+]([O-])c1ccc([O-])c(/C=N/[C@@H]2CCO[C@@H](OCc3ccccc3)[C@@H]2O)c1 ZINC000034133074 539976938 /nfs/dbraw/zinc/97/69/38/539976938.db2.gz ZMSXHIFFAZWZHY-OLOLFZHESA-N -1 0 372.377 2.412 50 30 FEEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccnc2)O3)CC1 ZINC000020518835 220330687 /nfs/dbraw/zinc/33/06/87/220330687.db2.gz VQFZEHZMHUKCKZ-WQRHYEAKSA-N -1 0 351.406 2.151 50 30 FEEARM C#CCN(Cc1ccc(OC)cc1)C(=O)c1cccc(NCC(=O)[O-])c1 ZINC000063872467 221145512 /nfs/dbraw/zinc/14/55/12/221145512.db2.gz QPUROOMVULATNJ-UHFFFAOYSA-N -1 0 352.390 2.467 50 30 FEEARM Cc1ccccc1N1CCN(C(=O)c2c[n-]c(=O)c(C#N)c2C)[C@@H](C)C1 ZINC000077523673 132188675 /nfs/dbraw/zinc/18/86/75/132188675.db2.gz JOHUPOXHJDOUHR-AWEZNQCLSA-N -1 0 350.422 2.214 50 30 FEEARM Cc1[nH]nc([N-]S(=O)(=O)c2cccc(Br)c2C#N)c1C#N ZINC000328594512 533673083 /nfs/dbraw/zinc/67/30/83/533673083.db2.gz PPCGSRBVXPOBCQ-UHFFFAOYSA-N -1 0 366.200 2.025 50 30 FEEARM Cc1ccc(S(=O)(=O)[N-]c2ncn(-c3ccc(C#N)cc3)n2)c(F)c1 ZINC000095431429 542970070 /nfs/dbraw/zinc/97/00/70/542970070.db2.gz CUXWLHXDTJYLOF-UHFFFAOYSA-N -1 0 357.370 2.387 50 30 FEEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000104235888 222353119 /nfs/dbraw/zinc/35/31/19/222353119.db2.gz DEEFWWUYQPYHSK-GROYHEBESA-N -1 0 353.374 2.460 50 30 FEEARM C=CCN(Cc1cccs1)C(=O)Cc1csc([N-]S(C)(=O)=O)n1 ZINC000032903459 518790059 /nfs/dbraw/zinc/79/00/59/518790059.db2.gz ADTBMZWBMXVARN-UHFFFAOYSA-N -1 0 371.509 2.333 50 30 FEEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)Nc2ccccc21 ZINC000048506158 570956642 /nfs/dbraw/zinc/95/66/42/570956642.db2.gz ZRYZNGLSCILMCS-HNNXBMFYSA-N -1 0 369.402 2.471 50 30 FEEARM COc1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c1OC ZINC000048505081 570956705 /nfs/dbraw/zinc/95/67/05/570956705.db2.gz DDNBGFRBWUGPCN-UHFFFAOYSA-N -1 0 360.391 2.410 50 30 FEEARM CC(C)C(=O)N1CCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000084370527 571083555 /nfs/dbraw/zinc/08/35/55/571083555.db2.gz JNHYXWIUXQGSOH-MRXNPFEDSA-N -1 0 364.467 2.468 50 30 FEEARM C=C(C)CNC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003310343 539362720 /nfs/dbraw/zinc/36/27/20/539362720.db2.gz BDPFJJFMFBRFJV-UHFFFAOYSA-N -1 0 363.468 2.140 50 30 FEEARM CCOc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)/C(=C/N(C)C)C2=O ZINC000005644922 539415132 /nfs/dbraw/zinc/41/51/32/539415132.db2.gz LCZNRHJSPDWWLG-KOTGUFOOSA-N -1 0 372.343 2.455 50 30 FEEARM N=C(NOC(=O)CCCC(=O)[O-])c1ncc(C(F)(F)F)cc1Cl ZINC000005756625 539416625 /nfs/dbraw/zinc/41/66/25/539416625.db2.gz CKLLQGPXGIKQDN-UHFFFAOYSA-N -1 0 353.684 2.172 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005764258 539416159 /nfs/dbraw/zinc/41/61/59/539416159.db2.gz XYYGQANZYREXHG-UHFFFAOYSA-N -1 0 373.434 2.362 50 30 FEEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006192507 539422960 /nfs/dbraw/zinc/42/29/60/539422960.db2.gz FBPLZNGKMGMBMN-UHFFFAOYSA-N -1 0 361.379 2.311 50 30 FEEARM C=CCN1C(=O)[N-]C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C1=O ZINC000008994521 539495737 /nfs/dbraw/zinc/49/57/37/539495737.db2.gz BLCWKTNERRHLLE-ZQHYZAEZSA-N -1 0 355.398 2.102 50 30 FEEARM CC[C@H](C(=O)[N-]S(=O)(=O)N1CCC(C(=O)OC)CC1)c1ccccc1 ZINC000052766443 540487642 /nfs/dbraw/zinc/48/76/42/540487642.db2.gz BXDKMKVUIBRFTK-HNNXBMFYSA-N -1 0 368.455 2.267 50 30 FEEARM Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000054487053 221053067 /nfs/dbraw/zinc/05/30/67/221053067.db2.gz YSOSAXIWAGOBDZ-UHFFFAOYSA-N -1 0 359.450 2.154 50 30 FEEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccnc2)s1 ZINC000102741518 222306064 /nfs/dbraw/zinc/30/60/64/222306064.db2.gz KEPYMBCOAUHQNV-MNWMYKRDSA-N -1 0 368.374 2.461 50 30 FEEARM COc1ccc2nc(NC(=N)/N=C(\C)c3c([O-])ccoc3=O)nc(C)c2c1 ZINC000100121416 525672013 /nfs/dbraw/zinc/67/20/13/525672013.db2.gz CHZUFHJWNGTWAL-KEBDBYFISA-N -1 0 367.365 2.461 50 30 FEEARM O=C([N-]S(=O)(=O)c1cccnc1)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000042322025 527160459 /nfs/dbraw/zinc/16/04/59/527160459.db2.gz JFICOONTQWJAAJ-HNNXBMFYSA-N -1 0 362.407 2.333 50 30 FEEARM CC(C)OCCCNC(=O)c1c([O-])c2ccccc2n(CCC#N)c1=O ZINC000170624756 546166804 /nfs/dbraw/zinc/16/68/04/546166804.db2.gz JIEHGVTXADNPTO-UHFFFAOYSA-N -1 0 357.410 2.166 50 30 FEEARM COCc1ccccc1C(=O)[N-]S(=O)(=O)c1ccsc1C(=O)OC ZINC000048513677 570956103 /nfs/dbraw/zinc/95/61/03/570956103.db2.gz PPUVQTGACPEDPR-UHFFFAOYSA-N -1 0 369.420 2.375 50 30 FEEARM COc1cc(C(=O)[N-]S(=O)(=O)c2c(C)noc2C)cc(OC)c1C ZINC000048490482 570956345 /nfs/dbraw/zinc/95/63/45/570956345.db2.gz ZKBVNFPDHCNBEH-UHFFFAOYSA-N -1 0 354.384 2.311 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C2CCCC2)cc1 ZINC000048584416 570958106 /nfs/dbraw/zinc/95/81/06/570958106.db2.gz DPAACEWQLTVLQF-OAHLLOKOSA-N -1 0 354.428 2.035 50 30 FEEARM CCOC(=O)C(C(=O)OCC)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000002163430 539346166 /nfs/dbraw/zinc/34/61/66/539346166.db2.gz NVIOHKNIBIOJJW-UHFFFAOYSA-N -1 0 350.754 2.301 50 30 FEEARM COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000004524056 539387073 /nfs/dbraw/zinc/38/70/73/539387073.db2.gz TXHBYKVIGPFWFJ-DJKKODMXSA-N -1 0 359.407 2.140 50 30 FEEARM C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000006268779 539425300 /nfs/dbraw/zinc/42/53/00/539425300.db2.gz KOFZPZVNURJWSF-UHFFFAOYSA-N -1 0 373.434 2.226 50 30 FEEARM C=CCc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(OCC)c1OC ZINC000006354880 539426111 /nfs/dbraw/zinc/42/61/11/539426111.db2.gz BKHCFYZEQGCBQJ-BQYQJAHWSA-N -1 0 373.365 2.278 50 30 FEEARM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NN1CCN(C)CC1 ZINC000001301535 219394280 /nfs/dbraw/zinc/39/42/80/219394280.db2.gz WTWNONIGVKUQBG-CPNJWEJPSA-N -1 0 372.429 2.020 50 30 FEEARM Cn1cc(S(=O)(=O)[N-]C(=O)CCc2cccc(Cl)c2)cc1C(N)=O ZINC000048557873 540366571 /nfs/dbraw/zinc/36/65/71/540366571.db2.gz SLVDMYAVCZUJCR-UHFFFAOYSA-N -1 0 369.830 2.055 50 30 FEEARM Cc1ccc(-c2nc(SCC(=O)NCC(C)C)[n-]c(=O)c2C#N)cc1 ZINC000005238290 219664115 /nfs/dbraw/zinc/66/41/15/219664115.db2.gz MNARRUIZIFOBOS-UHFFFAOYSA-N -1 0 356.451 2.481 50 30 FEEARM C=CCOc1c(Cl)cc(C(=O)N[C@@H](C)c2n[nH]c(=O)[n-]2)cc1Cl ZINC000055254593 221064205 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FEEARM COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)c2ccccc2OC)c1 ZINC000048492923 570956353 /nfs/dbraw/zinc/95/63/53/570956353.db2.gz JIHKGUOUOPCBNH-UHFFFAOYSA-N -1 0 351.380 2.406 50 30 FEEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2ccccc2O)c1=O ZINC000008970114 539495819 /nfs/dbraw/zinc/49/58/19/539495819.db2.gz LHMFJCXSMVUESP-DJKKODMXSA-N -1 0 350.334 2.180 50 30 FEEARM O=c1[n-][nH]c(=O)c2cccc(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c12 ZINC000000712983 219316392 /nfs/dbraw/zinc/31/63/92/219316392.db2.gz YVGHLVUELXNRSR-UBKPWBPPSA-N -1 0 354.278 2.016 50 30 FEEARM COc1ccc(/C=N/n2c([O-])nc3c4ccc(OC)cc4[nH]c3c2=O)cc1 ZINC000016957024 220198584 /nfs/dbraw/zinc/19/85/84/220198584.db2.gz FIPCSJCUCMFKOH-KEBDBYFISA-N -1 0 364.361 2.483 50 30 FEEARM N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000017360447 220214773 /nfs/dbraw/zinc/21/47/73/220214773.db2.gz FWULDUNPQNKLMZ-UHFFFAOYSA-N -1 0 371.418 2.301 50 30 FEEARM COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)c1ccccc1OC ZINC000048512291 221013775 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CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)CC[C@@H]1NC(=O)NC1=O ZINC000328596570 519348845 /nfs/dbraw/zinc/34/88/45/519348845.db2.gz DBTWPQCXIHLOSO-LAUAKBEESA-N -1 0 369.374 2.158 50 30 FEEARM CCCc1ccc(S(=O)(=O)N/N=C(\C)c2c([O-])cc(C)oc2=O)cc1 ZINC000017074885 521407528 /nfs/dbraw/zinc/40/75/28/521407528.db2.gz GWCDUUWOLMLMJX-LDADJPATSA-N -1 0 364.423 2.309 50 30 FEEARM COc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(CNC(C)=O)s2)c1 ZINC000058045166 525761208 /nfs/dbraw/zinc/76/12/08/525761208.db2.gz NDHVFTVFVPMWQF-UHFFFAOYSA-N -1 0 368.436 2.086 50 30 FEEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccn2)nc1-c1ccccc1 ZINC000005095380 539402576 /nfs/dbraw/zinc/40/25/76/539402576.db2.gz UUJRMOHBTXDXMU-UHFFFAOYSA-N -1 0 363.402 2.434 50 30 FEEARM COc1ccc(N2CC[NH+](Cc3c(C)c(C#N)c([O-])[n-]c3=O)CC2)cc1 ZINC000008730212 539490891 /nfs/dbraw/zinc/49/08/91/539490891.db2.gz QLAZGSZNTGGSFZ-UHFFFAOYSA-N -1 0 354.410 2.004 50 30 FEEARM O=C([O-])COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000025759750 539768182 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CCc1nc(CC(=O)[N-]S(=O)(=O)c2cccc(C(=O)OC)c2)cs1 ZINC000058194189 540832883 /nfs/dbraw/zinc/83/28/83/540832883.db2.gz QWCOWTBGACEACA-UHFFFAOYSA-N -1 0 368.436 2.380 50 30 FEEARM COC(=O)c1n[nH]cc1-c1cc(-c2ccc(C(=O)[O-])cc2)nc(N)c1C#N ZINC000071416198 221345791 /nfs/dbraw/zinc/34/57/91/221345791.db2.gz SSBIWQOGHLLKHJ-UHFFFAOYSA-N -1 0 363.333 2.077 50 30 FEEARM O=C([O-])Cn1cc(/C=C2/COc3c(Cl)cc(Cl)cc3C2=O)nn1 ZINC000134388046 544305867 /nfs/dbraw/zinc/30/58/67/544305867.db2.gz MSYVYAPOQPNJKX-XFSBKJJWSA-N -1 0 354.149 2.328 50 30 FEEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ncn(C)c2Cl)cc1OC ZINC000058053365 520843252 /nfs/dbraw/zinc/84/32/52/520843252.db2.gz QZDBVDUVUQGGBH-UHFFFAOYSA-N -1 0 373.818 2.174 50 30 FEEARM COc1ccc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000170617028 546165446 /nfs/dbraw/zinc/16/54/46/546165446.db2.gz SIOFJTNPQPNODW-ZWKOTPCHSA-N -1 0 370.430 2.317 50 30 FEEARM N#Cc1cccc(S(=O)(=O)[N-]C(=O)Cc2csc(-c3ccoc3)n2)c1 ZINC000170634795 546168155 /nfs/dbraw/zinc/16/81/55/546168155.db2.gz PPPLCNHSICBVNS-UHFFFAOYSA-N -1 0 373.415 2.322 50 30 FEEARM O=c1c(C=[NH+]CCO)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000230196651 548759315 /nfs/dbraw/zinc/75/93/15/548759315.db2.gz STAVAFRSGQNSLT-WSVATBPTSA-N -1 0 356.329 2.205 50 30 FEEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)C[C@H]2OCCc3ccccc32)c1 ZINC000115911169 571092755 /nfs/dbraw/zinc/09/27/55/571092755.db2.gz PDHKUGFBNUBIJG-GOSISDBHSA-N -1 0 370.430 2.208 50 30 FEEARM Cc1nnc(SCC(=O)[O-])n1/N=C/c1cc(Br)ccc1O ZINC000002532903 539348986 /nfs/dbraw/zinc/34/89/86/539348986.db2.gz YHMOOENJWVSKTR-LHHJGKSTSA-N -1 0 371.216 2.114 50 30 FEEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COC(C)=O ZINC000002793107 539354023 /nfs/dbraw/zinc/35/40/23/539354023.db2.gz LNFWVGLDFZDPNJ-UBKPWBPPSA-N -1 0 356.354 2.458 50 30 FEEARM O=C([N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1ccccc1 ZINC000001053910 219359747 /nfs/dbraw/zinc/35/97/47/219359747.db2.gz GXVKYWLFDPWDFG-INIZCTEOSA-N -1 0 374.418 2.498 50 30 FEEARM CCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000031610495 539913886 /nfs/dbraw/zinc/91/38/86/539913886.db2.gz KXXFKSBNMMHHAC-UHFFFAOYSA-N -1 0 372.450 2.326 50 30 FEEARM CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)Nc1cn2ccccc2c1C#N ZINC000032603868 539944286 /nfs/dbraw/zinc/94/42/86/539944286.db2.gz IENIHRWEZDJWGL-ZDUSSCGKSA-N -1 0 352.316 2.453 50 30 FEEARM C[C@@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000230213265 222902889 /nfs/dbraw/zinc/90/28/89/222902889.db2.gz ZUJOVQNELHMQSL-CKEIUWERSA-N -1 0 364.467 2.488 50 30 FEEARM C#CCOc1c(Br)cc(/C=C2/NC(=O)[N-]C2=O)cc1OCC ZINC000013895089 220098564 /nfs/dbraw/zinc/09/85/64/220098564.db2.gz XFJHMHIECXCRRR-YRNVUSSQSA-N -1 0 365.183 2.040 50 30 FEEARM C=CCn1c(=O)cc([O-])nc1SCC(=O)Nc1ccccc1OCC ZINC000075278477 542165225 /nfs/dbraw/zinc/16/52/25/542165225.db2.gz IGCIXVFXHWCACW-UHFFFAOYSA-N -1 0 361.423 2.264 50 30 FEEARM COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)COC2 ZINC000050204848 221031291 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C[C@H]1c2ccccc2O[C@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000170630745 546167589 /nfs/dbraw/zinc/16/75/89/546167589.db2.gz QDUGYXJQNQIJBV-YVEFUNNKSA-N -1 0 356.403 2.069 50 30 FEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1 ZINC000048472889 570955602 /nfs/dbraw/zinc/95/56/02/570955602.db2.gz QRKBLKBIIIIFRJ-JTQLQIEISA-N -1 0 370.427 2.448 50 30 FEEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(CNC(C)=O)cc2)cc1 ZINC000048584067 570957359 /nfs/dbraw/zinc/95/73/59/570957359.db2.gz BHIORBAXQWSBOT-UHFFFAOYSA-N -1 0 362.407 2.025 50 30 FEEARM