smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cnn(CC#N)c2)c(F)c1 ZINC000747407298 836241189 /nfs/dbraw/zinc/24/11/89/836241189.db2.gz QFKIDKWHJPSSOJ-UHFFFAOYSA-N -2 3 373.391 0.718 20 30 FCEDHL C#CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCC(=O)[O-])cc1 ZINC001588446774 964079397 /nfs/dbraw/zinc/07/93/97/964079397.db2.gz LCMVLDXTZTZAPF-UHFFFAOYSA-N -2 3 360.413 0.205 20 30 FCEDHL CCOc1cc(C(=O)N[C@H]2CCCN([O-])C2=O)ccc1OCC(=O)[O-] ZINC001597005138 986320235 /nfs/dbraw/zinc/32/02/35/986320235.db2.gz JIYCCLMTUUZTHT-NSHDSACASA-N -2 3 352.343 0.659 20 30 FCEDHL COC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000275284434 212000533 /nfs/dbraw/zinc/00/05/33/212000533.db2.gz OOMJZXRBPPLCDI-SNVBAGLBSA-N -2 3 360.775 0.896 20 30 FCEDHL N#Cc1nc(NC(=O)CNC(=O)c2c[n-]c3ccccc3c2=O)[n-]c1C#N ZINC000052557120 488172154 /nfs/dbraw/zinc/17/21/54/488172154.db2.gz LDXYITYGGVPLKC-UHFFFAOYSA-N -2 3 361.321 0.363 20 30 FCEDHL CC#CC[C@H]([N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)OC)c1)C(=O)[O-] ZINC000275007881 488752839 /nfs/dbraw/zinc/75/28/39/488752839.db2.gz MSKKHLROEAMHAX-NSHDSACASA-N -2 3 361.322 0.896 20 30 FCEDHL C[N-]S(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2cccnc2C#N)s1 ZINC000428247483 489642836 /nfs/dbraw/zinc/64/28/36/489642836.db2.gz QFRLPDCTQHPBCP-UHFFFAOYSA-N -2 3 372.453 0.401 20 30 FCEDHL Cc1cc(C)n(C[C@@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)C(=O)[O-])n1 ZINC000547879596 490375482 /nfs/dbraw/zinc/37/54/82/490375482.db2.gz WRAOBQOVTVPLIO-CYBMUJFWSA-N -2 3 366.374 0.942 20 30 FCEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C[C@H]3NC(=O)[N-]C3=O)cc2)cn1 ZINC000539856059 490798508 /nfs/dbraw/zinc/79/85/08/490798508.db2.gz LRPOMYYKRZRONY-CQSZACIVSA-N -2 3 371.378 0.505 20 30 FCEDHL Cc1c([C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2F)C(=O)[O-])cnn1C ZINC000530382493 490902721 /nfs/dbraw/zinc/90/27/21/490902721.db2.gz LQFMXMTXALZWGW-CYBMUJFWSA-N -2 3 352.347 0.844 20 30 FCEDHL O=C([O-])c1ccc(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000746337835 597149138 /nfs/dbraw/zinc/14/91/38/597149138.db2.gz GESGJCOYRQDZLK-UHFFFAOYSA-N -2 3 373.390 0.740 20 30 FCEDHL Cn1ccnc1C([O-])=C(C#N)C(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000822693378 607323783 /nfs/dbraw/zinc/32/37/83/607323783.db2.gz BMHUYOADBZEBSJ-GFCCVEGCSA-N -2 3 351.326 0.571 20 30 FCEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCO[C@H](C(=O)[O-])C2)ccc1F ZINC000736106029 599941188 /nfs/dbraw/zinc/94/11/88/599941188.db2.gz QOZBZWYFMRHNML-LBPRGKRZSA-N -2 3 372.374 0.216 20 30 FCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CCCC(=O)[O-] ZINC000738230118 600461148 /nfs/dbraw/zinc/46/11/48/600461148.db2.gz NVMPTDNJCNSUQF-UHFFFAOYSA-N -3 3 369.399 0.519 20 30 FCEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2cc(-c3nnn[n-]3)cs2)cc1 ZINC000822833882 606460237 /nfs/dbraw/zinc/46/02/37/606460237.db2.gz ZCFFZNONDOUGHK-UHFFFAOYSA-N -2 3 360.380 0.919 20 30 FCEDHL N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2cc(-c3nn[n-]n3)cs2)cc1 ZINC000822833882 606460239 /nfs/dbraw/zinc/46/02/39/606460239.db2.gz ZCFFZNONDOUGHK-UHFFFAOYSA-N -2 3 360.380 0.919 20 30 FCEDHL N#Cc1csc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)c1 ZINC000822842639 606460482 /nfs/dbraw/zinc/46/04/82/606460482.db2.gz RMAQNSJXFIGOCJ-UHFFFAOYSA-N -2 3 360.380 0.919 20 30 FCEDHL N#Cc1csc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)c1 ZINC000822842639 606460483 /nfs/dbraw/zinc/46/04/83/606460483.db2.gz RMAQNSJXFIGOCJ-UHFFFAOYSA-N -2 3 360.380 0.919 20 30 FCEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)c1ccc(-c2nnn[n-]2)[nH]1 ZINC000826281490 607778678 /nfs/dbraw/zinc/77/86/78/607778678.db2.gz VCGHIEFZDUKKBB-UHFFFAOYSA-N -2 3 357.355 0.494 20 30 FCEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)c1ccc(-c2nn[n-]n2)[nH]1 ZINC000826281490 607778679 /nfs/dbraw/zinc/77/86/79/607778679.db2.gz VCGHIEFZDUKKBB-UHFFFAOYSA-N -2 3 357.355 0.494 20 30 FCEDHL N#Cc1c(-c2nnn[n-]2)nc(N)n1Cc1noc(-c2ccccc2[O-])n1 ZINC000826382996 609174906 /nfs/dbraw/zinc/17/49/06/609174906.db2.gz FHOLCMQOCZCWKS-UHFFFAOYSA-N -2 3 350.302 0.321 20 30 FCEDHL N#Cc1c(-c2nn[n-]n2)nc(N)n1Cc1noc(-c2ccccc2[O-])n1 ZINC000826382996 609174909 /nfs/dbraw/zinc/17/49/09/609174909.db2.gz FHOLCMQOCZCWKS-UHFFFAOYSA-N -2 3 350.302 0.321 20 30 FCEDHL CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(F)c(C(=O)OC)c1F)C(=O)[O-] ZINC000776590236 668275756 /nfs/dbraw/zinc/27/57/56/668275756.db2.gz ZVVOAMHXJDAAHU-SECBINFHSA-N -2 3 361.322 0.896 20 30 FCEDHL CC(C)(C)C[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000846121552 671079493 /nfs/dbraw/zinc/07/94/93/671079493.db2.gz AWTVTVCQDSJQRZ-LLVKDONJSA-N -2 3 367.427 0.731 20 30 FCEDHL C[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@@]1(C)C(=O)[O-] ZINC000864182179 672178259 /nfs/dbraw/zinc/17/82/59/672178259.db2.gz WAYVIWQNIFYHJO-QLJPJBMISA-N -2 3 365.411 0.294 20 30 FCEDHL Cc1cc(S(=O)(=O)[N-]CCn2cc(C#N)c(=O)[n-]c2=O)sc1Cl ZINC001670465469 1169301318 /nfs/dbraw/zinc/30/13/18/1169301318.db2.gz GYCJNHJPJDPZPR-UHFFFAOYSA-N -2 3 374.831 0.822 20 30 FCEDHL N#Cc1cnc2ccnn2c1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC001185567293 1206481794 /nfs/dbraw/zinc/48/17/94/1206481794.db2.gz ZHEMTAGDBQXWNY-UHFFFAOYSA-N -2 3 367.354 0.582 20 30 FCEDHL N#Cc1cnc2ccnn2c1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC001185567293 1206481796 /nfs/dbraw/zinc/48/17/96/1206481796.db2.gz ZHEMTAGDBQXWNY-UHFFFAOYSA-N -2 3 367.354 0.582 20 30 FCEDHL C=CCCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1 ZINC001588608352 1282585661 /nfs/dbraw/zinc/58/56/61/1282585661.db2.gz KKKLEKPZLCRHAU-JTQLQIEISA-N -2 3 351.388 0.653 20 30 FCEDHL C=CCCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1 ZINC001588608352 1282585667 /nfs/dbraw/zinc/58/56/67/1282585667.db2.gz KKKLEKPZLCRHAU-JTQLQIEISA-N -2 3 351.388 0.653 20 30 FCEDHL CC#CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1-c1nnn[n-]1)C(=O)[O-] ZINC001588737568 1282680742 /nfs/dbraw/zinc/68/07/42/1282680742.db2.gz GLTXUPHGSRFRAW-JTQLQIEISA-N -2 3 369.790 0.665 20 30 FCEDHL CC#CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1-c1nn[n-]n1)C(=O)[O-] ZINC001588737568 1282680758 /nfs/dbraw/zinc/68/07/58/1282680758.db2.gz GLTXUPHGSRFRAW-JTQLQIEISA-N -2 3 369.790 0.665 20 30 FCEDHL Cn1ncc(C#N)c1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)c(Cl)c1 ZINC001592597850 1285531519 /nfs/dbraw/zinc/53/15/19/1285531519.db2.gz QHPNHPDSJAIZIH-UHFFFAOYSA-N -2 3 364.778 0.926 20 30 FCEDHL Cn1ncc(C#N)c1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)c(Cl)c1 ZINC001592597850 1285531521 /nfs/dbraw/zinc/53/15/21/1285531521.db2.gz QHPNHPDSJAIZIH-UHFFFAOYSA-N -2 3 364.778 0.926 20 30 FCEDHL N#Cc1cncc(S(=O)(=O)[N-]c2cnc(Cl)cc2-c2nnn[n-]2)c1 ZINC001592704712 1285593913 /nfs/dbraw/zinc/59/39/13/1285593913.db2.gz RJLNWZURSJTQPI-UHFFFAOYSA-N -2 3 362.762 0.983 20 30 FCEDHL N#Cc1cncc(S(=O)(=O)[N-]c2cnc(Cl)cc2-c2nn[n-]n2)c1 ZINC001592704712 1285593916 /nfs/dbraw/zinc/59/39/16/1285593916.db2.gz RJLNWZURSJTQPI-UHFFFAOYSA-N -2 3 362.762 0.983 20 30 FCEDHL COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(-c2nnn[n-]2)ccn1 ZINC001609339770 1289110160 /nfs/dbraw/zinc/11/01/60/1289110160.db2.gz KIJVIQDVOWKQDV-UHFFFAOYSA-N -2 3 357.355 0.943 20 30 FCEDHL COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(-c2nn[n-]n2)ccn1 ZINC001609339770 1289110164 /nfs/dbraw/zinc/11/01/64/1289110164.db2.gz KIJVIQDVOWKQDV-UHFFFAOYSA-N -2 3 357.355 0.943 20 30 FCEDHL N#CCc1ccc(NC(=C(F)C(=O)[O-])c2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC001608188891 1288788066 /nfs/dbraw/zinc/78/80/66/1288788066.db2.gz YVKICDGQHOYVKZ-JTQLQIEISA-N -3 3 362.342 0.372 20 30 FCEDHL Cc1cccc([O-])c1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001188658213 851717138 /nfs/dbraw/zinc/71/71/38/851717138.db2.gz AIJWARXXJCJEJN-NSHDSACASA-N -2 3 364.360 0.857 20 30 FCEDHL O=C([O-])[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccccc1 ZINC000728156052 939055471 /nfs/dbraw/zinc/05/54/71/939055471.db2.gz ZOVIQYLIYMJQOT-OAHLLOKOSA-N -2 3 373.390 0.667 20 30 FCEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2[nH]cnc2C(=O)[O-])ccc1F ZINC001573368445 963079898 /nfs/dbraw/zinc/07/98/98/963079898.db2.gz LZRHVDQFGNXECF-UHFFFAOYSA-N -2 3 368.346 0.964 20 30 FCEDHL C=CCOC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC001588859184 984403782 /nfs/dbraw/zinc/40/37/82/984403782.db2.gz CEJRYYIKXKIUGD-NSHDSACASA-N -2 3 358.372 0.149 20 30 FCEDHL C[C@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC[C@H]1C(=O)[O-] ZINC001599916517 985064152 /nfs/dbraw/zinc/06/41/52/985064152.db2.gz MLECUPNGYHBPAA-WDEREUQCSA-N -2 3 365.411 0.294 20 30 FCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](CC1OCCO1)C(=O)[O-] ZINC001599940839 985452499 /nfs/dbraw/zinc/45/24/99/985452499.db2.gz VDHYNEGNHXGZIC-ZDUSSCGKSA-N -2 3 363.370 0.541 20 30 FCEDHL C#CCO[N-]C(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1ccccc1F ZINC000291272334 489172416 /nfs/dbraw/zinc/17/24/16/489172416.db2.gz NWWAESANNKDEBD-GFCCVEGCSA-N -2 3 360.432 0.907 20 30 FCEDHL C[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)nc2)ccc1F ZINC000507637927 490241178 /nfs/dbraw/zinc/24/11/78/490241178.db2.gz SHHRUEPXHHWUPC-UHFFFAOYSA-N -2 3 370.387 0.801 20 30 FCEDHL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@@H](C[C@@H]1CCOC1)C(=O)[O-] ZINC000547875631 490372001 /nfs/dbraw/zinc/37/20/01/490372001.db2.gz DUUDNPCEZGFGFK-ONGXEEELSA-N -2 3 369.355 0.625 20 30 FCEDHL CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000559926970 491510558 /nfs/dbraw/zinc/51/05/58/491510558.db2.gz XTHKMMOCZDVHCD-NSHDSACASA-N -2 3 358.347 0.772 20 30 FCEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nnn[n-]2)cn1 ZINC000737711411 599150814 /nfs/dbraw/zinc/15/08/14/599150814.db2.gz JIVOKQRXABCKJM-UHFFFAOYSA-N -2 3 369.366 0.393 20 30 FCEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nn[n-]n2)cn1 ZINC000737711411 599150818 /nfs/dbraw/zinc/15/08/18/599150818.db2.gz JIVOKQRXABCKJM-UHFFFAOYSA-N -2 3 369.366 0.393 20 30 FCEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC000735896200 599151611 /nfs/dbraw/zinc/15/16/11/599151611.db2.gz MHVKJWSQCWDYRJ-LBPRGKRZSA-N -2 3 357.374 0.515 20 30 FCEDHL CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)[O-] ZINC000737705603 597493873 /nfs/dbraw/zinc/49/38/73/597493873.db2.gz KRYSLWKVHBUOTE-CABZTGNLSA-N -2 3 354.384 0.766 20 30 FCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCCc1cn(CC(=O)[O-])nn1 ZINC000832842822 604699838 /nfs/dbraw/zinc/69/98/38/604699838.db2.gz KPZRFXGCPSLACE-UHFFFAOYSA-N -2 3 373.369 0.670 20 30 FCEDHL C#CCOCC[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000833366166 605420671 /nfs/dbraw/zinc/42/06/71/605420671.db2.gz JNBFZCNQRHJRHC-UHFFFAOYSA-N -2 3 352.162 0.668 20 30 FCEDHL O=C([O-])C1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCCC1 ZINC000819159552 668984738 /nfs/dbraw/zinc/98/47/38/668984738.db2.gz DNVDDDBDHABBPZ-UHFFFAOYSA-N -2 3 365.411 0.629 20 30 FCEDHL CC[C@H](C)C[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000844158540 670902085 /nfs/dbraw/zinc/90/20/85/670902085.db2.gz RGHWWFVHPFIQGJ-CMPLNLGQSA-N -2 3 367.427 0.731 20 30 FCEDHL O=C([O-])[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)CC1CC1 ZINC000846129910 671080921 /nfs/dbraw/zinc/08/09/21/671080921.db2.gz YTUGBGFFXDLHMP-LLVKDONJSA-N -2 3 365.411 0.342 20 30 FCEDHL CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000851625424 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CC(C)OCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nnn[n-]2)cn1C ZINC000820142675 606405963 /nfs/dbraw/zinc/40/59/63/606405963.db2.gz QPPYUNHDQCSBQZ-GFCCVEGCSA-N -2 3 359.390 0.459 20 30 FCEDHL CC(C)OCCCNC(=O)C(C#N)=C([O-])c1cc(-c2nn[n-]n2)cn1C ZINC000820142675 606405965 /nfs/dbraw/zinc/40/59/65/606405965.db2.gz QPPYUNHDQCSBQZ-GFCCVEGCSA-N -2 3 359.390 0.459 20 30 FCEDHL Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)Cc1cccc(-c2nnn[n-]2)c1 ZINC000822665531 606408423 /nfs/dbraw/zinc/40/84/23/606408423.db2.gz RPOXMNNTSUPIKR-UHFFFAOYSA-N -2 3 371.382 0.337 20 30 FCEDHL Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)Cc1cccc(-c2nn[n-]n2)c1 ZINC000822665531 606408425 /nfs/dbraw/zinc/40/84/25/606408425.db2.gz RPOXMNNTSUPIKR-UHFFFAOYSA-N -2 3 371.382 0.337 20 30 FCEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(Cl)c(-c3nnn[n-]3)c2)n1 ZINC000822665271 606710219 /nfs/dbraw/zinc/71/02/19/606710219.db2.gz MEJCZMJRVLNDKA-UHFFFAOYSA-N -2 3 364.778 0.926 20 30 FCEDHL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(Cl)c(-c3nn[n-]n3)c2)n1 ZINC000822665271 606710220 /nfs/dbraw/zinc/71/02/20/606710220.db2.gz MEJCZMJRVLNDKA-UHFFFAOYSA-N -2 3 364.778 0.926 20 30 FCEDHL Cc1c(C(=O)C=Cc2cn(CC(=O)[O-])nn2)c(-c2nnn[n-]2)c2n1CCC2 ZINC000826233981 607981948 /nfs/dbraw/zinc/98/19/48/607981948.db2.gz CJGVICXKIIARIE-PLNGDYQASA-N -2 3 368.357 0.495 20 30 FCEDHL Cc1c(C(=O)C=Cc2cn(CC(=O)[O-])nn2)c(-c2nn[n-]n2)c2n1CCC2 ZINC000826233981 607981949 /nfs/dbraw/zinc/98/19/49/607981949.db2.gz CJGVICXKIIARIE-PLNGDYQASA-N -2 3 368.357 0.495 20 30 FCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000781510433 668517504 /nfs/dbraw/zinc/51/75/04/668517504.db2.gz FDEHUDHLFJBNDA-LBPRGKRZSA-N -2 3 367.427 0.833 20 30 FCEDHL CC(C)[C@@](C)(CC(=O)[O-])NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000823341424 669337366 /nfs/dbraw/zinc/33/73/66/669337366.db2.gz MVSWIVHIVJTHLG-MRXNPFEDSA-N -2 3 367.427 0.731 20 30 FCEDHL CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000824058802 669371930 /nfs/dbraw/zinc/37/19/30/669371930.db2.gz CJBMHBFBAYKVEF-UHFFFAOYSA-N -2 3 364.387 0.241 20 30 FCEDHL C[C@@H](Oc1ccc(-c2nn[n-]n2)cc1)C(=O)[N-]S(=O)(=O)CCCC#N ZINC000824739081 669411146 /nfs/dbraw/zinc/41/11/46/669411146.db2.gz UVNIDIMSOJQVFT-SNVBAGLBSA-N -2 3 364.387 0.384 20 30 FCEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)c1c[nH]c(C#N)c1 ZINC000826279421 669489770 /nfs/dbraw/zinc/48/97/70/669489770.db2.gz PIJNKZAGGWSCPJ-UHFFFAOYSA-N -2 3 357.355 0.494 20 30 FCEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)c1c[nH]c(C#N)c1 ZINC000826279421 669489775 /nfs/dbraw/zinc/48/97/75/669489775.db2.gz PIJNKZAGGWSCPJ-UHFFFAOYSA-N -2 3 357.355 0.494 20 30 FCEDHL C[C@]1(C(=O)[O-])CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000840944495 670528143 /nfs/dbraw/zinc/52/81/43/670528143.db2.gz VLQMUVKXJLMDMP-INIZCTEOSA-N -2 3 365.411 0.438 20 30 FCEDHL CC1(C#N)CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185542356 1206482335 /nfs/dbraw/zinc/48/23/35/1206482335.db2.gz RGLBYOPDQWPBRJ-ZETCQYMHSA-N -2 3 370.317 0.952 20 30 FCEDHL CC(C)[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1C[C@@H](C)O[C@H](C)C1 ZINC001576358773 1273182828 /nfs/dbraw/zinc/18/28/28/1273182828.db2.gz BJCCAYYZCSQQCX-GIPNMCIBSA-N -2 3 373.421 0.534 20 30 FCEDHL N#Cc1nc(NC(=O)[C@H]2CCCN2c2ccc(-c3nn[n-]n3)cc2)[n-]c1C#N ZINC001581879181 1280634099 /nfs/dbraw/zinc/63/40/99/1280634099.db2.gz SLAXTLVFXRCFAE-CQSZACIVSA-N -2 3 374.368 0.941 20 30 FCEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2cc(-c3nnn[n-]3)cs2)CCC1 ZINC001592669316 1285565015 /nfs/dbraw/zinc/56/50/15/1285565015.db2.gz GLOCRTVOBAKQCC-UHFFFAOYSA-N -2 3 352.401 0.682 20 30 FCEDHL N#CC1(CS(=O)(=O)[N-]C(=O)c2cc(-c3nn[n-]n3)cs2)CCC1 ZINC001592669316 1285565020 /nfs/dbraw/zinc/56/50/20/1285565020.db2.gz GLOCRTVOBAKQCC-UHFFFAOYSA-N -2 3 352.401 0.682 20 30 FCEDHL N#CCCCS(=O)(=O)[N-]C(=O)C1(c2ccc(-c3nnn[n-]3)cc2)CC1 ZINC001592676139 1285569482 /nfs/dbraw/zinc/56/94/82/1285569482.db2.gz ASAJKMGHJIQPKK-UHFFFAOYSA-N -2 3 360.399 0.648 20 30 FCEDHL N#CCCCS(=O)(=O)[N-]C(=O)C1(c2ccc(-c3nn[n-]n3)cc2)CC1 ZINC001592676139 1285569487 /nfs/dbraw/zinc/56/94/87/1285569487.db2.gz ASAJKMGHJIQPKK-UHFFFAOYSA-N -2 3 360.399 0.648 20 30 FCEDHL N#Cc1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nnn[n-]2)c1 ZINC001592700537 1285587789 /nfs/dbraw/zinc/58/77/89/1285587789.db2.gz JSQPGSQTFCFWDP-UHFFFAOYSA-N -2 3 368.378 0.998 20 30 FCEDHL N#Cc1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nn[n-]n2)c1 ZINC001592700537 1285587794 /nfs/dbraw/zinc/58/77/94/1285587794.db2.gz JSQPGSQTFCFWDP-UHFFFAOYSA-N -2 3 368.378 0.998 20 30 FCEDHL C=C(C)C[C@H]([N-]S(=O)(=O)c1cn(C)nc1Br)C(=O)[O-] ZINC001602757644 1287105156 /nfs/dbraw/zinc/10/51/56/1287105156.db2.gz SKOMCEADAYWAJM-ZETCQYMHSA-N -2 3 352.210 0.880 20 30 FCEDHL C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NCCc3cc(-c4nn[n-]n4)ccc32)CC1 ZINC001602804088 1287121727 /nfs/dbraw/zinc/12/17/27/1287121727.db2.gz RGBUAYRDKSVRGN-CYBMUJFWSA-N -2 3 374.426 0.218 20 30 FCEDHL C=CCC[C@@H](NS(=O)(=O)Cc1cc(-c2nn[n-]n2)ccc1F)C(=O)[O-] ZINC001602833173 1287128161 /nfs/dbraw/zinc/12/81/61/1287128161.db2.gz HIKVIPRDHUATRL-GFCCVEGCSA-N -2 3 369.378 0.845 20 30 FCEDHL C#CCN(CC(=O)[O-])C(=O)c1ccc(F)c(S(=O)(=O)[N-]C(C)C)c1 ZINC001602691694 971297760 /nfs/dbraw/zinc/29/77/60/971297760.db2.gz UABQLBZYIOZRSY-UHFFFAOYSA-N -2 3 356.375 0.672 20 30 FCEDHL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H]1CCCN([O-])C1=O ZINC001590273293 989676620 /nfs/dbraw/zinc/67/66/20/989676620.db2.gz CEVUCBYTZKELRD-ZJUUUORDSA-N -2 3 359.379 0.241 20 30 FCEDHL C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](C(=O)[O-])C2)ccc1F ZINC000269168638 488475889 /nfs/dbraw/zinc/47/58/89/488475889.db2.gz GRKUTJOQVOZQAN-LLVKDONJSA-N -2 3 356.375 0.837 20 30 FCEDHL C[C@@](O)(C[N-]S(=O)(=O)c1cccc(Br)c1C#N)C(=O)[O-] ZINC000263456511 488612316 /nfs/dbraw/zinc/61/23/16/488612316.db2.gz CHBYYOSCHGVFLG-LLVKDONJSA-N -2 3 363.189 0.435 20 30 FCEDHL CC#CC[C@H]([N-]S(=O)(=O)c1sc(C(=O)OC)cc1OC)C(=O)[O-] ZINC000274932716 488745081 /nfs/dbraw/zinc/74/50/81/488745081.db2.gz CTPHHSHRNQFQNI-QMMMGPOBSA-N -2 3 361.397 0.688 20 30 FCEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](CN2CCOCC2)C(=O)[O-])c1 ZINC000274937276 488745534 /nfs/dbraw/zinc/74/55/34/488745534.db2.gz FOVCTUNAJYHDNT-GFCCVEGCSA-N -2 3 373.818 0.275 20 30 FCEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CCO)C(=O)[O-])c(C(F)(F)F)c1 ZINC000274981019 488750587 /nfs/dbraw/zinc/75/05/87/488750587.db2.gz XTFPDQCTXYINHK-SECBINFHSA-N -2 3 352.290 0.691 20 30 FCEDHL N#Cc1ccc(S(=O)(=O)[N-]CC[C@H](O)C(=O)[O-])c(C(F)(F)F)c1 ZINC000274992655 488751587 /nfs/dbraw/zinc/75/15/87/488751587.db2.gz ZHJZHSQHPXIXIY-VIFPVBQESA-N -2 3 352.290 0.691 20 30 FCEDHL C=CCC[C@H](CO)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000452020168 489538428 /nfs/dbraw/zinc/53/84/28/489538428.db2.gz GQJYAZRFUREHFD-LLVKDONJSA-N -2 3 366.436 0.803 20 30 FCEDHL CSCC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000548533394 490498006 /nfs/dbraw/zinc/49/80/06/490498006.db2.gz HNJSGOLPRGICPG-SECBINFHSA-N -2 3 359.385 0.951 20 30 FCEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1OC)C(=O)[O-] ZINC000592154485 491834581 /nfs/dbraw/zinc/83/45/81/491834581.db2.gz YGNMABIPJKWFJN-VIFPVBQESA-N -2 3 360.344 0.538 20 30 FCEDHL C=CCOC[C@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000262969551 526806812 /nfs/dbraw/zinc/80/68/12/526806812.db2.gz JWFBVGVIZXBSRZ-UWVGGRQHSA-N -2 3 362.429 0.187 20 30 FCEDHL C=CCC[C@@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262864116 527443139 /nfs/dbraw/zinc/44/31/39/527443139.db2.gz JBEGQWMKSOBHPC-MWLCHTKSSA-N -2 3 359.404 0.494 20 30 FCEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2F)n1 ZINC000737693657 598845535 /nfs/dbraw/zinc/84/55/35/598845535.db2.gz IFTOELSJBQSGAJ-UHFFFAOYSA-N -2 3 362.350 0.917 20 30 FCEDHL N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2F)n1 ZINC000737693657 598845538 /nfs/dbraw/zinc/84/55/38/598845538.db2.gz IFTOELSJBQSGAJ-UHFFFAOYSA-N -2 3 362.350 0.917 20 30 FCEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)CSCC#N ZINC000737298406 598978340 /nfs/dbraw/zinc/97/83/40/598978340.db2.gz JRKHVMDYUNAQHZ-UHFFFAOYSA-N -2 3 352.401 0.237 20 30 FCEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)CSCC#N ZINC000737298406 598978343 /nfs/dbraw/zinc/97/83/43/598978343.db2.gz JRKHVMDYUNAQHZ-UHFFFAOYSA-N -2 3 352.401 0.237 20 30 FCEDHL O=C([O-])C[C@H]1CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000769525782 597091255 /nfs/dbraw/zinc/09/12/55/597091255.db2.gz IFNGSBGWWLPNJP-LLVKDONJSA-N -2 3 365.411 0.438 20 30 FCEDHL Cn1ccnc1C([O-])=C(C#N)C(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000822693379 607323728 /nfs/dbraw/zinc/32/37/28/607323728.db2.gz BMHUYOADBZEBSJ-LBPRGKRZSA-N -2 3 351.326 0.571 20 30 FCEDHL C=CCOCCCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000819758874 599619632 /nfs/dbraw/zinc/61/96/32/599619632.db2.gz ISKPFCFKWYASSH-UHFFFAOYSA-N -2 3 365.415 0.796 20 30 FCEDHL C=CCOCCCC(=O)[N-]S(=O)(=O)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000819758874 599619633 /nfs/dbraw/zinc/61/96/33/599619633.db2.gz ISKPFCFKWYASSH-UHFFFAOYSA-N -2 3 365.415 0.796 20 30 FCEDHL C[C@H](CC(=O)NC[C@@H](C)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000827235033 600872813 /nfs/dbraw/zinc/87/28/13/600872813.db2.gz LXKQUNLFNMVINI-NXEZZACHSA-N -2 3 353.400 0.341 20 30 FCEDHL Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)c1cc(C#N)cn1C ZINC000822224050 606409095 /nfs/dbraw/zinc/40/90/95/606409095.db2.gz UHXMTOGOOAXJOB-UHFFFAOYSA-N -2 3 371.382 0.504 20 30 FCEDHL Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)c1cc(C#N)cn1C ZINC000822224050 606409096 /nfs/dbraw/zinc/40/90/96/606409096.db2.gz UHXMTOGOOAXJOB-UHFFFAOYSA-N -2 3 371.382 0.504 20 30 FCEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccc(-c3nnn[n-]3)cc2)[nH]1 ZINC000826384213 607776720 /nfs/dbraw/zinc/77/67/20/607776720.db2.gz LSFHVHKEGGTJSY-UHFFFAOYSA-N -2 3 357.355 0.326 20 30 FCEDHL N#Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccc(-c3nn[n-]n3)cc2)[nH]1 ZINC000826384213 607776721 /nfs/dbraw/zinc/77/67/21/607776721.db2.gz LSFHVHKEGGTJSY-UHFFFAOYSA-N -2 3 357.355 0.326 20 30 FCEDHL O=C([O-])Cn1cc(C=C2CCc3cc(-c4nnn[n-]4)ccc3C2=O)nn1 ZINC000826461368 607982135 /nfs/dbraw/zinc/98/21/35/607982135.db2.gz RHJWWTPCIXHSSK-POHAHGRESA-N -2 3 351.326 0.755 20 30 FCEDHL O=C([O-])Cn1cc(C=C2CCc3cc(-c4nn[n-]n4)ccc3C2=O)nn1 ZINC000826461368 607982136 /nfs/dbraw/zinc/98/21/36/607982136.db2.gz RHJWWTPCIXHSSK-POHAHGRESA-N -2 3 351.326 0.755 20 30 FCEDHL Cc1cn2c(ncc(C(=O)Nc3nc(C#N)c(-c4nn[n-]n4)[n-]3)c2=O)s1 ZINC000826317247 608279201 /nfs/dbraw/zinc/27/92/01/608279201.db2.gz UPUZOFFBDZJBGQ-UHFFFAOYSA-N -2 3 368.342 0.092 20 30 FCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)[C@@H]1CCOC1 ZINC000733722080 666931101 /nfs/dbraw/zinc/93/11/01/666931101.db2.gz DWIAMRBKVGQTME-LLVKDONJSA-N -2 3 353.400 0.443 20 30 FCEDHL CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]OCCO ZINC000787284243 668793064 /nfs/dbraw/zinc/79/30/64/668793064.db2.gz SDSHBMGLYKBVGB-GFCCVEGCSA-N -2 3 355.416 0.180 20 30 FCEDHL C[C@@H](C#N)N(C)C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547972 1206482595 /nfs/dbraw/zinc/48/25/95/1206482595.db2.gz LWNMNFVELRRINI-NKWVEPMBSA-N -2 3 358.306 0.950 20 30 FCEDHL N#Cc1cn(CCC(=O)Nc2ccc(F)c(-c3nnn[n-]3)c2)c(=O)[n-]c1=O ZINC001581877136 1280633058 /nfs/dbraw/zinc/63/30/58/1280633058.db2.gz SAIHKCRDRNBULF-UHFFFAOYSA-N -2 3 370.304 0.169 20 30 FCEDHL N#Cc1cn(CCC(=O)Nc2ccc(F)c(-c3nn[n-]n3)c2)c(=O)[n-]c1=O ZINC001581877136 1280633063 /nfs/dbraw/zinc/63/30/63/1280633063.db2.gz SAIHKCRDRNBULF-UHFFFAOYSA-N -2 3 370.304 0.169 20 30 FCEDHL C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cccc(C)c1-c1nnn[n-]1 ZINC001588526601 1282560773 /nfs/dbraw/zinc/56/07/73/1282560773.db2.gz ZIDRIMNMUUBSPY-JTQLQIEISA-N -2 3 351.388 0.873 20 30 FCEDHL C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cccc(C)c1-c1nn[n-]n1 ZINC001588526601 1282560780 /nfs/dbraw/zinc/56/07/80/1282560780.db2.gz ZIDRIMNMUUBSPY-JTQLQIEISA-N -2 3 351.388 0.873 20 30 FCEDHL C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)Cc1ccc(F)cc1-c1nnn[n-]1 ZINC001588526501 1282561911 /nfs/dbraw/zinc/56/19/11/1282561911.db2.gz XIIKGEICQZXJFE-NSHDSACASA-N -2 3 369.378 0.845 20 30 FCEDHL 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