smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=Nc2n[n-]c(N=Cc3ccc(OC)cc3)n2)cc1 ZINC000028294678 453823008 /nfs/dbraw/zinc/82/30/08/453823008.db2.gz UKOYKKFIZAPOOG-AYKLPDECSA-N -1 3 335.367 3.323 40 30 EGEBHM C#CCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000408916334 457590284 /nfs/dbraw/zinc/59/02/84/457590284.db2.gz CCHYXGXYBNJDDS-XYOKQWHBSA-N -1 3 337.784 3.114 40 30 EGEBHM COc1ccc(C(=O)[C@H](C)Sc2nc3c([n-]2)C(C)=CC3=O)cc1 ZINC000006419723 523778088 /nfs/dbraw/zinc/77/80/88/523778088.db2.gz DRYLOMHRPLSLSF-JTQLQIEISA-N -1 3 328.393 3.381 40 30 EGEBHM COc1ccc(C(=O)[C@H](C)Sc2nc3c([n-]2)C(=O)C=C3C)cc1 ZINC000006419723 523778097 /nfs/dbraw/zinc/77/80/97/523778097.db2.gz DRYLOMHRPLSLSF-JTQLQIEISA-N -1 3 328.393 3.381 40 30 EGEBHM Cc1cnn(-c2cc(N=NCc3c([O-])ccc4ccccc43)ncn2)c1 ZINC000004595716 452810785 /nfs/dbraw/zinc/81/07/85/452810785.db2.gz BJADXTCJMUVHLL-LSHDLFTRSA-N -1 3 344.378 3.276 40 30 EGEBHM CN(C)c1ccc(/C=C2/S/C(=N/c3cccc([O-])c3)NC2=O)cc1 ZINC000016770016 453621460 /nfs/dbraw/zinc/62/14/60/453621460.db2.gz JMKBOWRPYICIKS-MHWRWJLKSA-N -1 3 339.420 3.350 40 30 EGEBHM CN(C)c1cc(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)ccn1 ZINC000097097965 454405969 /nfs/dbraw/zinc/40/59/69/454405969.db2.gz WTEMIDALZCMEIL-GFCCVEGCSA-N -1 3 334.301 3.051 40 30 EGEBHM COc1cc(Cl)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000006247756 522529873 /nfs/dbraw/zinc/52/98/73/522529873.db2.gz QCURPEMOGHUYDN-VCHYOVAHSA-N -1 3 349.774 3.493 40 30 EGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000223637828 204144409 /nfs/dbraw/zinc/14/44/09/204144409.db2.gz HQXDIDZXUFEVKZ-UHFFFAOYSA-N -1 3 333.409 3.451 40 30 EGEBHM COc1ccc(/C=C2/S/C(=N/c3cccc([O-])c3)NC2=O)cc1 ZINC000012032386 453342504 /nfs/dbraw/zinc/34/25/04/453342504.db2.gz RIXKQLWIBSCLNR-OQLLNIDSSA-N -1 3 326.377 3.292 40 30 EGEBHM COc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2F)cc1Cl ZINC000135375349 454670263 /nfs/dbraw/zinc/67/02/63/454670263.db2.gz BLPZCNKMABMYEW-UHFFFAOYSA-N -1 3 340.763 3.160 40 30 EGEBHM C=CCOc1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000020110685 519057816 /nfs/dbraw/zinc/05/78/16/519057816.db2.gz UAHFXJRDUZJFGK-UHFFFAOYSA-N -1 3 348.380 3.102 40 30 EGEBHM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCCN1CCCCCC1 ZINC000019200255 212003916 /nfs/dbraw/zinc/00/39/16/212003916.db2.gz CRXJQGQJTBPVJA-UHFFFAOYSA-N -1 3 349.481 3.135 40 30 EGEBHM N#Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015044241 453553252 /nfs/dbraw/zinc/55/32/52/453553252.db2.gz OBHMURDEUULUQT-UHFFFAOYSA-N -1 3 335.407 3.115 40 30 EGEBHM CCCCCCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000102629099 454512793 /nfs/dbraw/zinc/51/27/93/454512793.db2.gz MVYIHCHDVKKQJZ-UHFFFAOYSA-N -1 3 334.825 3.497 40 30 EGEBHM CCOc1cn(-c2ccccc2)nc1C([O-])=C(C#N)c1ccccn1 ZINC000078411047 202390794 /nfs/dbraw/zinc/39/07/94/202390794.db2.gz BAOUQVMYPSTXQN-OAHLLOKOSA-N -1 3 332.363 3.156 40 30 EGEBHM COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1[O-] ZINC000006639663 452963243 /nfs/dbraw/zinc/96/32/43/452963243.db2.gz ATROOFPGXBEJDT-FPYGCLRLSA-N -1 3 329.308 3.214 40 30 EGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(F)c(OC)c2)cc1 ZINC000408681585 457585499 /nfs/dbraw/zinc/58/54/99/457585499.db2.gz YDGFDCXVNWSIEJ-UHFFFAOYSA-N -1 3 337.372 3.200 40 30 EGEBHM [O-]c1ccc(/C=N\c2ccccc2O)cc1I ZINC000408963712 457589767 /nfs/dbraw/zinc/58/97/67/457589767.db2.gz OQIKOLJCVJQIQG-NVNXTCNLSA-N -1 3 339.132 3.453 40 30 EGEBHM CCOC(=O)C(=N[N-]c1ncnc2ccccc21)c1cccs1 ZINC000033480556 520395526 /nfs/dbraw/zinc/39/55/26/520395526.db2.gz TXJKOMMSSWTHSI-XMHGGMMESA-N -1 3 326.381 3.071 40 30 EGEBHM C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1[O-] ZINC000102402539 219200387 /nfs/dbraw/zinc/20/03/87/219200387.db2.gz JZWYHOGBERYDEI-CPNJWEJPSA-N -1 3 340.404 3.248 40 30 EGEBHM O=[N+]([O-])c1ccc(OCN/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000408564234 257896523 /nfs/dbraw/zinc/89/65/23/257896523.db2.gz WVBNMMUKCZSHKS-YBFXNURJSA-N -1 3 337.335 3.414 40 30 EGEBHM CCOC(=O)c1sc([N-]C(=O)c2cccnc2Cl)c(C#N)c1C ZINC000005473672 452877113 /nfs/dbraw/zinc/87/71/13/452877113.db2.gz AWQHETDAHHHWNR-UHFFFAOYSA-N -1 3 349.799 3.406 40 30 EGEBHM C=CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1Br ZINC000012598675 453382232 /nfs/dbraw/zinc/38/22/32/453382232.db2.gz UNJQCVCWDRPEJZ-XFFZJAGNSA-N -1 3 340.198 3.338 40 30 EGEBHM CCOc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013747222 453488592 /nfs/dbraw/zinc/48/85/92/453488592.db2.gz BRBCPSWZKBYJJU-YBFXNURJSA-N -1 3 328.368 3.219 40 30 EGEBHM C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc([O-])c(C(C)C)o2)c1 ZINC000014247095 453526605 /nfs/dbraw/zinc/52/66/05/453526605.db2.gz HOYZHKAEXQCFQY-OAHLLOKOSA-N -1 3 343.427 3.191 40 30 EGEBHM C=CCn1cc(CN2CCc3c(nc(C)[n-]c3=O)C2)c2ccccc21 ZINC000019576641 212045126 /nfs/dbraw/zinc/04/51/26/212045126.db2.gz WGJJZQLWOMAKQG-UHFFFAOYSA-N -1 3 334.423 3.190 40 30 EGEBHM O=[N+]([O-])c1ccc(OCN/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000408564352 257896644 /nfs/dbraw/zinc/89/66/44/257896644.db2.gz ZBBYCIKVLAYYDU-YBFXNURJSA-N -1 3 337.335 3.414 40 30 EGEBHM CC(C)c1nc(NN=Cc2cc(Cl)ccc2[O-])cc(N(C)C)n1 ZINC000005849593 519865897 /nfs/dbraw/zinc/86/58/97/519865897.db2.gz CHZHVFQQTAISMN-GIJQJNRQSA-N -1 3 333.823 3.471 40 30 EGEBHM Cc1cc(C(F)(F)F)c(C#N)c(SCc2cc(=O)c([O-])co2)n1 ZINC000096471911 218849424 /nfs/dbraw/zinc/84/94/24/218849424.db2.gz IDBCJSRZXCIGON-UHFFFAOYSA-N -1 3 342.298 3.232 40 30 EGEBHM CCOc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccccc1F ZINC000409375971 257872163 /nfs/dbraw/zinc/87/21/63/257872163.db2.gz RMVLSMOPSXRHPE-GRSHGNNSSA-N -1 3 332.331 3.050 40 30 EGEBHM CCOc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccccc1C ZINC000013747212 453487436 /nfs/dbraw/zinc/48/74/36/453487436.db2.gz MENIBTNUNNJZCS-YBFXNURJSA-N -1 3 328.368 3.219 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409267991 457597556 /nfs/dbraw/zinc/59/75/56/457597556.db2.gz XPNYURNFVJEFLI-GRSHGNNSSA-N -1 3 328.368 3.138 40 30 EGEBHM C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc([O-])c(C(C)C)o2)c1 ZINC000014247094 453526125 /nfs/dbraw/zinc/52/61/25/453526125.db2.gz HOYZHKAEXQCFQY-HNNXBMFYSA-N -1 3 343.427 3.191 40 30 EGEBHM O=C([N-]c1nncn1-c1ccccc1)c1csc([C@@H]2CCCO2)n1 ZINC000096493771 454369770 /nfs/dbraw/zinc/36/97/70/454369770.db2.gz YBKBQSDNIGRPIT-ZDUSSCGKSA-N -1 3 341.396 3.212 40 30 EGEBHM [O-]c1cc(O)ccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000051380417 214092870 /nfs/dbraw/zinc/09/28/70/214092870.db2.gz PKIQGRJZAFBQMT-IUXPMGMMSA-N -1 3 346.799 3.181 40 30 EGEBHM [O-]c1ccc(Cl)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000013477132 453467658 /nfs/dbraw/zinc/46/76/58/453467658.db2.gz QYLZMAKJXAWJIQ-GIJQJNRQSA-N -1 3 325.759 3.344 40 30 EGEBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1ccccc1C#N ZINC000009064053 453241402 /nfs/dbraw/zinc/24/14/02/453241402.db2.gz IXEUDNHCLZQYTL-UHFFFAOYSA-N -1 3 325.393 3.002 40 30 EGEBHM COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1C ZINC000222994743 456052824 /nfs/dbraw/zinc/05/28/24/456052824.db2.gz KGPURXSWQNOISR-UHFFFAOYSA-N -1 3 342.420 3.360 40 30 EGEBHM C=CCN1C(=O)/C(=C\c2c([O-])ccc3ccccc32)C(C(=O)OC)=C1C ZINC000408892856 457588638 /nfs/dbraw/zinc/58/86/38/457588638.db2.gz KFKHJNCAMSDEHL-ATVHPVEESA-N -1 3 349.386 3.404 40 30 EGEBHM CCCCCCCCCNC(=O)c1c([O-])nc2ccc(C)cn2c1=O ZINC000226821614 1296141956 /nfs/dbraw/zinc/14/19/56/1296141956.db2.gz JJEYIJCPQUWCIQ-UHFFFAOYSA-N -1 3 345.443 3.189 40 30 EGEBHM CCCCCCCCCNC(=O)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000226821614 1296141959 /nfs/dbraw/zinc/14/19/59/1296141959.db2.gz JJEYIJCPQUWCIQ-UHFFFAOYSA-N -1 3 345.443 3.189 40 30 EGEBHM COCc1cc(C)nc(N=NCc2cc(Cl)ccc2[O-])c1C#N ZINC000097405765 219022778 /nfs/dbraw/zinc/02/27/78/219022778.db2.gz XOGGWHSVLZXNRF-UWVJOHFNSA-N -1 3 330.775 3.213 40 30 EGEBHM N#Cc1c(N)nc2c(c1N)[C@H](c1ccc(F)cc1)c1ccc([O-])cc1O2 ZINC000022145695 303177235 /nfs/dbraw/zinc/17/72/35/303177235.db2.gz DDHNWCFGUWXVKP-OAHLLOKOSA-N -1 3 348.337 3.248 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000008369975 453197353 /nfs/dbraw/zinc/19/73/53/453197353.db2.gz UCYISBXPSMRLON-GRSHGNNSSA-N -1 3 328.368 3.138 40 30 EGEBHM Cc1ccc(S(=O)(=O)N/N=C\c2c([O-])ccc3ccccc32)cc1 ZINC000071782880 454218699 /nfs/dbraw/zinc/21/86/99/454218699.db2.gz RGNFUPWYQNYCNG-UNOMPAQXSA-N -1 3 340.404 3.166 40 30 EGEBHM N#Cc1cccc(S(=O)(=O)[N-]c2ccccc2Br)c1 ZINC000006315654 210618228 /nfs/dbraw/zinc/61/82/28/210618228.db2.gz PVNHONLMNDBRHQ-UHFFFAOYSA-N -1 3 337.198 3.122 40 30 EGEBHM C=CCOc1ccc(Cl)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000005850832 452906017 /nfs/dbraw/zinc/90/60/17/452906017.db2.gz XIATVVHVMGCUCW-MDWZMJQESA-N -1 3 336.800 3.011 40 30 EGEBHM COc1cccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)c1 ZINC000009140941 453243991 /nfs/dbraw/zinc/24/39/91/453243991.db2.gz RUZFIHIGLAFHAY-UHFFFAOYSA-N -1 3 345.449 3.372 40 30 EGEBHM CN(C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(CN(C)C)c1[O-] ZINC000016958803 453624297 /nfs/dbraw/zinc/62/42/97/453624297.db2.gz CCNAPNBLWBUEDH-ZHACJKMWSA-N -1 3 338.451 3.412 40 30 EGEBHM CN(C)Cc1cc(C(=O)/C=C\c2ccccc2)cc(CN(C)C)c1[O-] ZINC000031870591 453856395 /nfs/dbraw/zinc/85/63/95/453856395.db2.gz CCNAPNBLWBUEDH-KHPPLWFESA-N -1 3 338.451 3.412 40 30 EGEBHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1coc(Br)c1 ZINC000122125142 454509788 /nfs/dbraw/zinc/50/97/88/454509788.db2.gz JPNPOORSFGABJK-SNVBAGLBSA-N -1 3 344.168 3.419 40 30 EGEBHM CCc1cc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)ccc1OC ZINC000223680006 456059549 /nfs/dbraw/zinc/05/95/49/456059549.db2.gz WSEHPIXKDVLZRH-UHFFFAOYSA-N -1 3 330.409 3.124 40 30 EGEBHM COc1cc(/C=N/[O-])cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000409044262 457592560 /nfs/dbraw/zinc/59/25/60/457592560.db2.gz VAYGGCDMBNLAMZ-DJKKODMXSA-N -1 3 348.786 3.483 40 30 EGEBHM Cn1c(C(C#N)=C([O-])c2ccc3nsnc3c2)nc2ccccc21 ZINC000390833143 527117433 /nfs/dbraw/zinc/11/74/33/527117433.db2.gz CUHOYHRACMSNHD-LLVKDONJSA-N -1 3 333.376 3.068 40 30 EGEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NN=c1[nH]c2ccccc2s1 ZINC000223752727 284925917 /nfs/dbraw/zinc/92/59/17/284925917.db2.gz KQKMOTNZCOBOLZ-UHFFFAOYSA-N -1 3 330.319 3.343 40 30 EGEBHM Cn1c2ccccc2[nH]c1=NN=Cc1cc(Br)ccc1[O-] ZINC000007343303 453062040 /nfs/dbraw/zinc/06/20/40/453062040.db2.gz ODWWMYPOHULDDY-RQZCQDPDSA-N -1 3 345.200 3.487 40 30 EGEBHM Cn1c2ccccc2nc1NN=Cc1cc(Br)ccc1[O-] ZINC000007343303 453062048 /nfs/dbraw/zinc/06/20/48/453062048.db2.gz ODWWMYPOHULDDY-RQZCQDPDSA-N -1 3 345.200 3.487 40 30 EGEBHM Cc1sc([N-]C(=S)NC(=O)COc2ccccc2)c(C#N)c1C ZINC000014257832 453528034 /nfs/dbraw/zinc/52/80/34/453528034.db2.gz IYQGICUSGBQJKU-UHFFFAOYSA-N -1 3 345.449 3.129 40 30 EGEBHM C=CCc1cccc(/C=N\N2CCN(Cc3ccccc3)CC2)c1[O-] ZINC000028349859 453823242 /nfs/dbraw/zinc/82/32/42/453823242.db2.gz LWAMRPZXYOPFHT-JWGURIENSA-N -1 3 335.451 3.272 40 30 EGEBHM N#CC(=C([O-])c1cnc2c(cnn2C2CCCC2)c1)c1ccccn1 ZINC000096402617 454322107 /nfs/dbraw/zinc/32/21/07/454322107.db2.gz KCFBDZQIJMTERO-INIZCTEOSA-N -1 3 331.379 3.431 40 30 EGEBHM O=C(Nc1nonc1/N=C\c1ccccc1[O-])c1ccccc1Cl ZINC000100457884 454465695 /nfs/dbraw/zinc/46/56/95/454465695.db2.gz MNZIWLMGWZVQLO-NVMNQCDNSA-N -1 3 342.742 3.432 40 30 EGEBHM O=C([N-]c1nonc1/N=C\c1ccccc1O)c1ccccc1Cl ZINC000100457884 454465699 /nfs/dbraw/zinc/46/56/99/454465699.db2.gz MNZIWLMGWZVQLO-NVMNQCDNSA-N -1 3 342.742 3.432 40 30 EGEBHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C ZINC000121230545 221792726 /nfs/dbraw/zinc/79/27/26/221792726.db2.gz ZIQSLRKUCITOET-UHFFFAOYSA-N -1 3 330.409 3.179 40 30 EGEBHM CC(=O)C(N=Nc1cc(Cl)ccc1Cl)=C([O-])C(F)(F)F ZINC000013408114 453462286 /nfs/dbraw/zinc/46/22/86/453462286.db2.gz MKGQRRXMQANXOD-GIJQJNRQSA-N -1 3 327.089 3.482 40 30 EGEBHM CC([O-])=C(N=Nc1cc(Cl)ccc1Cl)C(=O)C(F)(F)F ZINC000013408114 453462295 /nfs/dbraw/zinc/46/22/95/453462295.db2.gz MKGQRRXMQANXOD-GIJQJNRQSA-N -1 3 327.089 3.482 40 30 EGEBHM Cc1ccc(N2C([O-])=CC(=C3C(=O)CC(C)(C)CC3=O)C2O)cc1 ZINC000101418320 454470300 /nfs/dbraw/zinc/47/03/00/454470300.db2.gz HVNCTNFAZZTCGY-CYBMUJFWSA-N -1 3 327.380 3.076 40 30 EGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(F)c2)cc1 ZINC000408694595 457585682 /nfs/dbraw/zinc/58/56/82/457585682.db2.gz KSSSYGPZYHFLKL-UHFFFAOYSA-N -1 3 337.372 3.200 40 30 EGEBHM COc1cc(/C=C/C(=O)c2cccnc2)cc(Br)c1[O-] ZINC000005128282 210396188 /nfs/dbraw/zinc/39/61/88/210396188.db2.gz KZLCTAPXHWCINQ-SNAWJCMRSA-N -1 3 334.169 3.454 40 30 EGEBHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)cc1 ZINC000007716256 453106127 /nfs/dbraw/zinc/10/61/27/453106127.db2.gz SWYVEVQBULMCPT-UHFFFAOYSA-N -1 3 341.436 3.349 40 30 EGEBHM CCCOc1c(I)cc(/C=N/[O-])cc1OCC ZINC000013747726 453489266 /nfs/dbraw/zinc/48/92/66/453489266.db2.gz VKEGOYHOHPDBNB-RIYZIHGNSA-N -1 3 349.168 3.287 40 30 EGEBHM Cc1cnc([C@H](C)[N-]S(=O)(=O)c2cc(Cl)ccc2C#N)s1 ZINC000096483577 454366394 /nfs/dbraw/zinc/36/63/94/454366394.db2.gz OJPMEPBBUURROE-VIFPVBQESA-N -1 3 341.845 3.016 40 30 EGEBHM C=CCn1c(C)c(CN2CCc3nc(C)[n-]c(=O)c3C2)c2ccccc21 ZINC000072389562 216189389 /nfs/dbraw/zinc/18/93/89/216189389.db2.gz HHSIPESRRFBOEP-UHFFFAOYSA-N -1 3 348.450 3.086 40 30 EGEBHM C[C@H](C=C1CCN(C(=O)OCc2ccccc2)CC1)[C@H](C)C(=O)N[O-] ZINC000257247157 244261799 /nfs/dbraw/zinc/26/17/99/244261799.db2.gz IXSRXDKUAIYCID-CABCVRRESA-N -1 3 346.427 3.123 40 30 EGEBHM COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/[O-])CCC3)c(OC)c1 ZINC000016740192 453621509 /nfs/dbraw/zinc/62/15/09/453621509.db2.gz YCYIXGNFNLLTCR-DEDYPNTBSA-N -1 3 344.367 3.372 40 30 EGEBHM NC(=O)CCC/N=C(/c1ccc(Cl)cc1)c1cc(F)ccc1[O-] ZINC000018153101 453645340 /nfs/dbraw/zinc/64/53/40/453645340.db2.gz IBALRBWGSVJPAP-FXBPSFAMSA-N -1 3 334.778 3.288 40 30 world EGEBHM COc1ccc(C([O-])=Cc2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000104238086 219364281 /nfs/dbraw/zinc/36/42/81/219364281.db2.gz IRMJMNFQLKMQOA-DHDCSXOGSA-N -1 3 328.755 3.479 40 30 EGEBHM C[C@@H](C=C1CCN(C(=O)OCc2ccccc2)CC1)[C@H](C)C(=O)N[O-] ZINC000257247158 244260244 /nfs/dbraw/zinc/26/02/44/244260244.db2.gz IXSRXDKUAIYCID-GJZGRUSLSA-N -1 3 346.427 3.123 40 30 EGEBHM O=C1CN(/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]1 ZINC000000001181 452492497 /nfs/dbraw/zinc/49/24/97/452492497.db2.gz HIQONTNPQNNMST-UBKPWBPPSA-N -1 3 338.150 3.139 40 30 in-man EGEBHM CCC(CC)CN(CCC#N)C(=O)c1nnc2ccccc2c1[O-] ZINC000096411229 454329207 /nfs/dbraw/zinc/32/92/07/454329207.db2.gz SLFLDKNIBOCAKY-UHFFFAOYSA-N -1 3 326.400 3.127 40 30 EGEBHM COc1cc(Cl)nc(/N=C/c2cc(Br)ccc2[O-])n1 ZINC000005512906 452881612 /nfs/dbraw/zinc/88/16/12/452881612.db2.gz WEPHLWLIGBDTRL-GIDUJCDVSA-N -1 3 342.580 3.357 40 30 EGEBHM CCOC(=O)c1sc([N-]C(=O)c2sc(C)nc2C)c(C#N)c1C ZINC000036686017 453929195 /nfs/dbraw/zinc/92/91/95/453929195.db2.gz GHVCMUDASYRQRX-UHFFFAOYSA-N -1 3 349.437 3.431 40 30 EGEBHM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1[O-] ZINC000408910127 457590404 /nfs/dbraw/zinc/59/04/04/457590404.db2.gz JEXOFNIBQZCVED-IDUWFGFVSA-N -1 3 336.735 3.194 40 30 EGEBHM O=C(COc1ccc(/C=N/[O-])cc1Br)Nc1ccccc1 ZINC000409043540 457592053 /nfs/dbraw/zinc/59/20/53/457592053.db2.gz RQTRKVBGZSCHME-RQZCQDPDSA-N -1 3 349.184 3.275 40 30 EGEBHM C=CCn1c(C)c(CN2CCc3c(nc(C)[n-]c3=O)C2)c2ccccc21 ZINC000072347441 216160619 /nfs/dbraw/zinc/16/06/19/216160619.db2.gz DIDQLAKBNHKJAL-UHFFFAOYSA-N -1 3 348.450 3.498 40 30 EGEBHM C[C@H](C=C1CCN(C(=O)OCc2ccccc2)CC1)[C@@H](C)C(=O)N[O-] ZINC000257247159 244261554 /nfs/dbraw/zinc/26/15/54/244261554.db2.gz IXSRXDKUAIYCID-HUUCEWRRSA-N -1 3 346.427 3.123 40 30 EGEBHM Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C=C([O-])c3ccccc3)nc12 ZINC000013207740 453454606 /nfs/dbraw/zinc/45/46/06/453454606.db2.gz MYCJUUCKZLSIFR-FOWTUZBSSA-N -1 3 344.374 3.312 40 30 EGEBHM Cc1csc([C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2C)C2CC2)n1 ZINC000096428401 454339986 /nfs/dbraw/zinc/33/99/86/454339986.db2.gz LMAWCOWZERFWFF-OAHLLOKOSA-N -1 3 347.465 3.061 40 30 EGEBHM CN(C)c1cc(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)ccn1 ZINC000097097964 454406597 /nfs/dbraw/zinc/40/65/97/454406597.db2.gz WTEMIDALZCMEIL-LBPRGKRZSA-N -1 3 334.301 3.051 40 30 EGEBHM Cc1cnc([C@@H](C)[N-]S(=O)(=O)c2cc(Cl)ccc2C#N)s1 ZINC000096483576 454366438 /nfs/dbraw/zinc/36/64/38/454366438.db2.gz OJPMEPBBUURROE-SECBINFHSA-N -1 3 341.845 3.016 40 30 EGEBHM O=C1CN(/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]1 ZINC000017021276 453626719 /nfs/dbraw/zinc/62/67/19/453626719.db2.gz HIQONTNPQNNMST-FMQZQXMHSA-N -1 3 338.150 3.139 40 30 EGEBHM C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2[O-])C1=O ZINC000409104277 457593532 /nfs/dbraw/zinc/59/35/32/457593532.db2.gz HDUGVQHZCUAOBH-YRNVUSSQSA-N -1 3 340.198 3.377 40 30 EGEBHM COc1cc(OC)c(OC)cc1/C=C1\Cc2c(cccc2[O-])C1=O ZINC000011335973 211211641 /nfs/dbraw/zinc/21/16/41/211211641.db2.gz OUORONGLYHOOEA-KPKJPENVSA-N -1 3 326.348 3.240 40 30 EGEBHM Cc1cc(C=NNc2ccc3cccc(O)c3n2)c([O-])c2ncccc12 ZINC000001686141 452674910 /nfs/dbraw/zinc/67/49/10/452674910.db2.gz RRJUAMXGTZCWIC-SSDVNMTOSA-N -1 3 344.374 3.371 40 30 EGEBHM Cc1sc([N-]C(=O)c2cn(Cc3ccccc3)nn2)c(C#N)c1C ZINC000024361674 453731518 /nfs/dbraw/zinc/73/15/18/453731518.db2.gz SLYCOBDJJJSBJU-UHFFFAOYSA-N -1 3 337.408 3.129 40 30 EGEBHM [O-]c1ccccc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005030411 210367521 /nfs/dbraw/zinc/36/75/21/210367521.db2.gz DPPAMQMIUHIPLO-ODLFYWEKSA-N -1 3 329.469 3.159 40 30 EGEBHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 ZINC000239672605 455262752 /nfs/dbraw/zinc/26/27/52/455262752.db2.gz BUBPEDKEAKFEKE-CDHAZOANSA-N -1 3 341.455 3.388 40 30 EGEBHM O=C1[N-]C(=O)c2cc(-c3ccc(C=NNc4ccccc4)o3)ccc21 ZINC000005774150 452901461 /nfs/dbraw/zinc/90/14/61/452901461.db2.gz KNQPVYVLQIDTPM-RGVLZGJSSA-N -1 3 331.331 3.276 40 30 EGEBHM O=C(CCCC=C1CCN(C(=O)OCc2ccccc2)CC1)N[O-] ZINC000257261868 455880400 /nfs/dbraw/zinc/88/04/00/455880400.db2.gz LJCUPTDAIPRZCU-UHFFFAOYSA-N -1 3 332.400 3.021 40 30 EGEBHM C=CCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409068308 457592665 /nfs/dbraw/zinc/59/26/65/457592665.db2.gz RSXZHLCGORDSRX-YRNVUSSQSA-N -1 3 325.773 3.277 40 30 EGEBHM O=C(N[C@H]1CCCC2(C1)OCCO2)c1cc([O-])ccc1C(F)(F)F ZINC000330031596 258003116 /nfs/dbraw/zinc/00/31/16/258003116.db2.gz ATFWGMHTSLLADJ-JTQLQIEISA-N -1 3 345.317 3.401 40 30 EGEBHM Cc1c(C#N)c([N-]C(=O)c2ccco2)sc1C(=O)N1CCCCC1 ZINC000000350815 452568858 /nfs/dbraw/zinc/56/88/58/452568858.db2.gz LRSNHEWPZIQUPD-UHFFFAOYSA-N -1 3 343.408 3.400 40 30 EGEBHM COc1cc(Cl)cc(/C=N/c2ccc(NC(N)=S)cc2)c1[O-] ZINC000000569571 452626126 /nfs/dbraw/zinc/62/61/26/452626126.db2.gz KNFLQRLMXKBMRT-QGMBQPNBSA-N -1 3 335.816 3.460 40 30 EGEBHM CN(C(=O)c1ccco1)c1ccccc1C([O-])=C(C#N)c1ccccn1 ZINC000078715030 454304984 /nfs/dbraw/zinc/30/49/84/454304984.db2.gz KFBBNNOWNXSOCG-HNNXBMFYSA-N -1 3 345.358 3.441 40 30 EGEBHM [O-]c1ccc(Cl)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000005150717 452839877 /nfs/dbraw/zinc/83/98/77/452839877.db2.gz QYLZMAKJXAWJIQ-NVMNQCDNSA-N -1 3 325.759 3.344 40 30 EGEBHM CCO[C@H]1Oc2ccc(C)cc2C(=O)C1=CNc1n[n-]c(=S)s1 ZINC000005953352 452912340 /nfs/dbraw/zinc/91/23/40/452912340.db2.gz LLFCSMPTMLNMEO-SZNGSJQDSA-N -1 3 349.437 3.069 40 30 EGEBHM CCOc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000106340834 454692126 /nfs/dbraw/zinc/69/21/26/454692126.db2.gz RSKDQGUYDLBITH-GRSHGNNSSA-N -1 3 332.331 3.050 40 30 EGEBHM O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\[O-] ZINC000100468474 219099828 /nfs/dbraw/zinc/09/98/28/219099828.db2.gz OFABHCUVDOROEK-JAIQZWGSSA-N -1 3 331.331 3.454 40 30 EGEBHM O=S(=O)(/N=C\c1cc(Br)ccc1[O-])c1cccs1 ZINC000102962052 219244386 /nfs/dbraw/zinc/24/43/86/219244386.db2.gz RLJPAGCXRRUBGH-QPEQYQDCSA-N -1 3 346.227 3.024 40 30 EGEBHM O=C1C(=O)/C(=C\c2cc(Br)ccc2[O-])c2ccccc21 ZINC000005604663 452888643 /nfs/dbraw/zinc/88/86/43/452888643.db2.gz KTNDDOMDZRPJKA-JYRVWZFOSA-N -1 3 329.149 3.461 40 30 EGEBHM Cc1sc([N-]C(=S)NC(=O)C=Cc2ccco2)c(C#N)c1C ZINC000009140948 453244527 /nfs/dbraw/zinc/24/45/27/453244527.db2.gz SGANLNCLQDKFLG-AATRIKPKSA-N -1 3 331.422 3.356 40 30 EGEBHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C ZINC000032591135 453878314 /nfs/dbraw/zinc/87/83/14/453878314.db2.gz JCZINTPVECMVLW-UHFFFAOYSA-N -1 3 330.409 3.261 40 30 EGEBHM [O-]c1ccccc1C=NNc1nc2c(ccc3ccccc23)n1CCO ZINC000085905509 454041161 /nfs/dbraw/zinc/04/11/61/454041161.db2.gz MRWXHKXZVWTVAC-BKUYFWCQSA-N -1 3 346.390 3.333 40 30 EGEBHM C=CCOc1c(I)cc(/C=N\[O-])cc1OCC ZINC000100250391 454465060 /nfs/dbraw/zinc/46/50/60/454465060.db2.gz KLKMXKOZSAKDFH-ZSOIEALJSA-N -1 3 347.152 3.063 40 30 EGEBHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1coc(Br)c1 ZINC000122124919 454509777 /nfs/dbraw/zinc/50/97/77/454509777.db2.gz JPNPOORSFGABJK-JTQLQIEISA-N -1 3 344.168 3.419 40 30 EGEBHM Cc1c(C#N)c([N-]C(=O)c2ccco2)sc1C(=O)N1CCCC1 ZINC000000350676 452568267 /nfs/dbraw/zinc/56/82/67/452568267.db2.gz XWJFKHNOSVVXLB-UHFFFAOYSA-N -1 3 329.381 3.010 40 30 EGEBHM Cc1ccc(S(=O)(=O)N/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000001726826 452677571 /nfs/dbraw/zinc/67/75/71/452677571.db2.gz RGNFUPWYQNYCNG-XDHOZWIPSA-N -1 3 340.404 3.166 40 30 EGEBHM O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\N=C/c1ccccc1[O-] ZINC000005707086 452897848 /nfs/dbraw/zinc/89/78/48/452897848.db2.gz DZQYOAFZPRHYMC-WSVATBPTSA-N -1 3 334.162 3.474 40 30 EGEBHM Cc1ccc(CC(=O)Nc2nnc(-c3c(F)cccc3F)[n-]2)cn1 ZINC000096449584 454355103 /nfs/dbraw/zinc/35/51/03/454355103.db2.gz IUQYGMZDBFFBLS-UHFFFAOYSA-N -1 3 329.310 3.284 40 30 EGEBHM Cc1ccc(CC(=O)Nc2nc(-c3c(F)cccc3F)n[n-]2)cn1 ZINC000096449584 454355110 /nfs/dbraw/zinc/35/51/10/454355110.db2.gz IUQYGMZDBFFBLS-UHFFFAOYSA-N -1 3 329.310 3.284 40 30 EGEBHM Cc1ccc(CC(=O)Nc2n[n-]c(-c3c(F)cccc3F)n2)cn1 ZINC000096449584 454355114 /nfs/dbraw/zinc/35/51/14/454355114.db2.gz IUQYGMZDBFFBLS-UHFFFAOYSA-N -1 3 329.310 3.284 40 30 EGEBHM CCn1nc(C)c(C(=O)/C=C/c2cc(OC)c([O-])c(OC)c2)c1C ZINC000079336418 454399165 /nfs/dbraw/zinc/39/91/65/454399165.db2.gz NCLUQQSKOARXOJ-BQYQJAHWSA-N -1 3 330.384 3.139 40 30 EGEBHM C=CCc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1[O-] ZINC000254416916 455855384 /nfs/dbraw/zinc/85/53/84/455855384.db2.gz LWAMRPZXYOPFHT-UHFFFAOYSA-N -1 3 335.451 3.272 40 30 EGEBHM Cc1csc(C(C#N)=C([O-])c2ccc(OC3CCOCC3)cc2)n1 ZINC000076763916 454034833 /nfs/dbraw/zinc/03/48/33/454034833.db2.gz OJENVCWXGCXHCL-MRXNPFEDSA-N -1 3 342.420 3.499 40 30 EGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000223647531 456058443 /nfs/dbraw/zinc/05/84/43/456058443.db2.gz JJTCYEGBQOERFI-UHFFFAOYSA-N -1 3 346.408 3.011 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409255472 457597317 /nfs/dbraw/zinc/59/73/17/457597317.db2.gz KSDVTJBKTRGEHF-OCKHKDLRSA-N -1 3 348.786 3.483 40 30 EGEBHM O=C1N/C(=N\c2cccc([O-])c2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000005593549 452887216 /nfs/dbraw/zinc/88/72/16/452887216.db2.gz AQGJOQSLPDCUSR-RIYZIHGNSA-N -1 3 341.348 3.192 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000008369218 453197835 /nfs/dbraw/zinc/19/78/35/453197835.db2.gz OUGWJKKDUURJGJ-GRSHGNNSSA-N -1 3 328.368 3.138 40 30 EGEBHM CCS(=O)(=O)c1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000031335085 453845647 /nfs/dbraw/zinc/84/56/47/453845647.db2.gz YZHSECYIDNWEPD-BOPFTXTBSA-N -1 3 329.381 3.067 40 30 EGEBHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 ZINC000239672606 201152208 /nfs/dbraw/zinc/15/22/08/201152208.db2.gz BUBPEDKEAKFEKE-HNJNHCNJSA-N -1 3 341.455 3.388 40 30 EGEBHM O=C1[N-]c2c(cccc2F)C1=NNc1ccc(Br)cc1 ZINC000223758624 456061361 /nfs/dbraw/zinc/06/13/61/456061361.db2.gz MSOOAKDOHODQAK-UHFFFAOYSA-N -1 3 334.148 3.357 40 30 EGEBHM COC(=O)c1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000408739738 457587910 /nfs/dbraw/zinc/58/79/10/457587910.db2.gz FCZBXOHCSXMSNH-RONKMWSCSA-N -1 3 335.363 3.214 40 30 EGEBHM [O-]c1ccc(/C=N\c2cccc(O)c2)cc1I ZINC000408904541 457590423 /nfs/dbraw/zinc/59/04/23/457590423.db2.gz LDVSUFQNJQUHDF-NVNXTCNLSA-N -1 3 339.132 3.453 40 30 EGEBHM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c([O-])ccc3ccccc31)[C@@H]1C=C[C@H]2CC1 ZINC000013549435 284989584 /nfs/dbraw/zinc/98/95/84/284989584.db2.gz FGSNUPZWVPHNII-ZZRUKSIYSA-N -1 3 346.386 3.077 40 30 EGEBHM CCS(=O)(=O)c1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000005863871 452908137 /nfs/dbraw/zinc/90/81/37/452908137.db2.gz YZHSECYIDNWEPD-GZTJUZNOSA-N -1 3 329.381 3.067 40 30 EGEBHM C=CCSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1 ZINC000006586624 452957116 /nfs/dbraw/zinc/95/71/16/452957116.db2.gz NXYDUVHRCWTJOO-UHFFFAOYSA-N -1 3 336.398 3.285 40 30 EGEBHM N#Cc1ccc(CS(=O)(=O)[N-]c2c(F)c(F)cc(F)c2F)cc1 ZINC000096503088 454373311 /nfs/dbraw/zinc/37/33/11/454373311.db2.gz OPTNQEOJSVSGEH-UHFFFAOYSA-N -1 3 344.289 3.057 40 30 EGEBHM O=C1[N-]/C(=N/N=C\c2cccs2)S[C@H]1Cc1ccc(F)cc1 ZINC000004866453 452823144 /nfs/dbraw/zinc/82/31/44/452823144.db2.gz FVJDHQXBYPVFCY-OLWAXZHHSA-N -1 3 333.413 3.051 40 30 EGEBHM CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1nnc2ccccc2c1[O-] ZINC000096411214 454327846 /nfs/dbraw/zinc/32/78/46/454327846.db2.gz NYYGVPFVDNBHSD-UHFFFAOYSA-N -1 3 346.390 3.258 40 30 EGEBHM COc1ccccc1NC(=O)COc1ccc(/C=N\[O-])cc1Cl ZINC000108254515 454790785 /nfs/dbraw/zinc/79/07/85/454790785.db2.gz ZELNZWVQNHYHIT-NVMNQCDNSA-N -1 3 334.759 3.174 40 30 EGEBHM O=[N+]([O-])c1cc(C=Nc2ccc([O-])cc2)ccc1Sc1nc[nH]n1 ZINC000005996709 452915251 /nfs/dbraw/zinc/91/52/51/452915251.db2.gz XELMFQUHCKTUMX-LZYBPNLTSA-N -1 3 341.352 3.320 40 30 EGEBHM O=C([N-]c1nncn1-c1ccccc1)c1csc([C@H]2CCCO2)n1 ZINC000096493773 454370004 /nfs/dbraw/zinc/37/00/04/454370004.db2.gz YBKBQSDNIGRPIT-CYBMUJFWSA-N -1 3 341.396 3.212 40 30 EGEBHM Cc1ccc(S(=O)(=O)N/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000000083977 452502876 /nfs/dbraw/zinc/50/28/76/452502876.db2.gz RASUVFKVTMTNBV-XDHOZWIPSA-N -1 3 340.404 3.166 40 30 EGEBHM COc1ccc(OC)c(NC(=O)c2oc3c(c2C)/C(=N/[O-])CCC3)c1 ZINC000016806021 453622736 /nfs/dbraw/zinc/62/27/36/453622736.db2.gz GXVULFHXQISGNU-UDWIEESQSA-N -1 3 344.367 3.372 40 30 EGEBHM Cc1csc(C(C#N)=C([O-])c2ccc(OC3CCOCC3)cc2)n1 ZINC000076763912 454034326 /nfs/dbraw/zinc/03/43/26/454034326.db2.gz OJENVCWXGCXHCL-INIZCTEOSA-N -1 3 342.420 3.499 40 30 EGEBHM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)c(C)c1C ZINC000117227939 455082190 /nfs/dbraw/zinc/08/21/90/455082190.db2.gz PSNWREICUGETRU-UHFFFAOYSA-N -1 3 330.409 3.179 40 30 EGEBHM COc1ccccc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000009140938 257861805 /nfs/dbraw/zinc/86/18/05/257861805.db2.gz WEQUJQUDJRQSDE-UHFFFAOYSA-N -1 3 345.449 3.372 40 30 EGEBHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc2c1CCCC2 ZINC000014633203 453540428 /nfs/dbraw/zinc/54/04/28/453540428.db2.gz MGVHSOPJUAVOQA-UHFFFAOYSA-N -1 3 349.434 3.314 40 30 EGEBHM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1c([O-])ccc3ccccc31)[C@H]1C=C[C@@H]2CC1 ZINC000003057249 452739418 /nfs/dbraw/zinc/73/94/18/452739418.db2.gz FGSNUPZWVPHNII-WQZJSGDVSA-N -1 3 346.386 3.077 40 30 EGEBHM CSc1nn(-c2ccccc2)c([N-]C(=O)c2cc(C)no2)c1C#N ZINC000125833890 454851114 /nfs/dbraw/zinc/85/11/14/454851114.db2.gz VEIIXNUWHQIWJQ-UHFFFAOYSA-N -1 3 339.380 3.015 40 30 EGEBHM C=CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000409023070 457592801 /nfs/dbraw/zinc/59/28/01/457592801.db2.gz HBQPJPOETGFQCN-JYRVWZFOSA-N -1 3 336.800 3.011 40 30 EGEBHM CN(C(=O)c1ccco1)c1ccccc1C([O-])=C(C#N)c1ccccn1 ZINC000078715036 454304385 /nfs/dbraw/zinc/30/43/85/454304385.db2.gz KFBBNNOWNXSOCG-OAHLLOKOSA-N -1 3 345.358 3.441 40 30 EGEBHM CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)c1ccncc1 ZINC000096483546 454365350 /nfs/dbraw/zinc/36/53/50/454365350.db2.gz HRYPVWHICYLABW-CQSZACIVSA-N -1 3 335.816 3.036 40 30 EGEBHM O=C(N[C@@H]1CCCC2(C1)OCCO2)c1cc([O-])ccc1C(F)(F)F ZINC000330031597 258003076 /nfs/dbraw/zinc/00/30/76/258003076.db2.gz ATFWGMHTSLLADJ-SNVBAGLBSA-N -1 3 345.317 3.401 40 30 EGEBHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(CC#N)cc2)c(C)c1 ZINC000029048204 453826013 /nfs/dbraw/zinc/82/60/13/453826013.db2.gz QCRVWJJNMYQRQA-UHFFFAOYSA-N -1 3 330.409 3.179 40 30 EGEBHM CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1C#N)c1ccncc1 ZINC000096483545 454364714 /nfs/dbraw/zinc/36/47/14/454364714.db2.gz HRYPVWHICYLABW-AWEZNQCLSA-N -1 3 335.816 3.036 40 30 EGEBHM COc1c([O-])c(C(=O)/C=C\c2ccccc2)c(OC)c(O)c1OC ZINC000005412259 521881727 /nfs/dbraw/zinc/88/17/27/521881727.db2.gz PPRMAMORBLMPSR-KTKRTIGZSA-N -1 3 330.336 3.020 40 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/nfs/dbraw/zinc/59/62/76/457596276.db2.gz HOHSZRWUHGTNQX-DJKKODMXSA-N -1 3 348.786 3.483 40 30 EGEBHM COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222989972 456052337 /nfs/dbraw/zinc/05/23/37/456052337.db2.gz XAASNCLGKIMSRD-UHFFFAOYSA-N -1 3 328.393 3.051 40 30 EGEBHM O=C1CN(/N=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)[N-]1 ZINC000408976798 457590914 /nfs/dbraw/zinc/59/09/14/457590914.db2.gz TZRUZZSILMACIK-UBKPWBPPSA-N -1 3 338.150 3.139 40 30 EGEBHM CCCCN1c2ccccc2C(=N[N-]c2ccc(Cl)nn2)C1=O ZINC000020930100 212190136 /nfs/dbraw/zinc/19/01/36/212190136.db2.gz NLAIRARSXSWLQR-QNGOZBTKSA-N -1 3 329.791 3.093 40 30 EGEBHM [O-]c1ccc(Cl)cc1C=NNC(=S)Nc1ccc2c[nH]nc2c1 ZINC000004822270 210287631 /nfs/dbraw/zinc/28/76/31/210287631.db2.gz UPMYIYPPUGNQDJ-LSCVHKIXSA-N -1 3 345.815 3.242 40 30 EGEBHM CCCCS(=O)(=O)[N-]c1ccccc1/C(=N/O)c1ccccc1 ZINC000005729268 520942131 /nfs/dbraw/zinc/94/21/31/520942131.db2.gz FJGSJPQCAYPVAV-ISLYRVAYSA-N -1 3 332.425 3.455 40 30 EGEBHM COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000008113145 453163425 /nfs/dbraw/zinc/16/34/25/453163425.db2.gz ASQSUYNILKEVHK-GIJQJNRQSA-N -1 3 334.759 3.174 40 30 EGEBHM CCOc1cc(Br)cc(C=NNc2ccccn2)c1[O-] ZINC000015015410 453551616 /nfs/dbraw/zinc/55/16/16/453551616.db2.gz GWKPJWSBUDDEFI-MFOYZWKCSA-N -1 3 336.189 3.394 40 30 EGEBHM Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000083577337 453953428 /nfs/dbraw/zinc/95/34/28/453953428.db2.gz BBYDGCPZQBMPLQ-UHFFFAOYSA-N -1 3 341.314 3.081 40 30 EGEBHM O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1[O-] ZINC000059516381 454260345 /nfs/dbraw/zinc/26/03/45/454260345.db2.gz BMIZJQOQSHQQME-LCYFTJDESA-N -1 3 344.164 3.499 40 30 EGEBHM COC(=O)c1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000408739739 457588137 /nfs/dbraw/zinc/58/81/37/457588137.db2.gz FCZBXOHCSXMSNH-XNHPLOEXSA-N -1 3 335.363 3.214 40 30 EGEBHM CC/N=C1\S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C(=O)N1CC ZINC000408848793 457588847 /nfs/dbraw/zinc/58/88/47/457588847.db2.gz UIKWOIOOGLXCEK-LVFICAAZSA-N 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/nfs/dbraw/zinc/27/65/06/453276506.db2.gz SDKLHOVKYJFFLS-UHFFFAOYSA-N -1 3 329.747 3.025 40 30 EGEBHM [O-]c1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000013897275 453491604 /nfs/dbraw/zinc/49/16/04/453491604.db2.gz ARDWODGNHLSJCV-MOSHPQCFSA-N -1 3 329.831 3.197 40 30 EGEBHM [O-]c1ccccc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000016919407 453624252 /nfs/dbraw/zinc/62/42/52/453624252.db2.gz DPPAMQMIUHIPLO-YBFXNURJSA-N -1 3 329.469 3.159 40 30 EGEBHM Cc1ncc(CO)c(C=NNc2ccnc3cc(Cl)ccc32)c1[O-] ZINC000007786971 210848027 /nfs/dbraw/zinc/84/80/27/210848027.db2.gz ZTRQJMLXJOFABV-ODCIPOBUSA-N -1 3 342.786 3.236 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccccc1Cl ZINC000008113246 453163570 /nfs/dbraw/zinc/16/35/70/453163570.db2.gz HUDIPWGSTAPLKA-NVMNQCDNSA-N -1 3 334.759 3.174 40 30 EGEBHM COc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccccc1C ZINC000008571330 453217276 /nfs/dbraw/zinc/21/72/76/453217276.db2.gz FEJQRKRFUMRGKI-OCKHKDLRSA-N -1 3 348.786 3.483 40 30 EGEBHM O=[N+]([O-])c1ccc(N=NCc2cc(Cl)ccc2[O-])c([N+](=O)[O-])c1 ZINC000408934420 457589784 /nfs/dbraw/zinc/58/97/84/457589784.db2.gz ANUIGPZMUNGQII-CHHVJCJISA-N -1 3 336.691 3.308 40 30 EGEBHM COc1cc(/C=N\[O-])ccc1OCC(=O)Nc1cccc(C)c1C ZINC000409268129 457596874 /nfs/dbraw/zinc/59/68/74/457596874.db2.gz QDEYYEDEGDIQKZ-GRSHGNNSSA-N -1 3 328.368 3.138 40 30 EGEBHM COc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2Cl)cc1 ZINC000409376033 457598102 /nfs/dbraw/zinc/59/81/02/457598102.db2.gz SLVXBBWVJMSJSU-NVMNQCDNSA-N -1 3 334.759 3.174 40 30 EGEBHM COc1ccc(C(=O)[C@@H](C)Sc2nc3c([n-]2)C(C)=CC3=O)cc1 ZINC000006419724 523776876 /nfs/dbraw/zinc/77/68/76/523776876.db2.gz DRYLOMHRPLSLSF-SNVBAGLBSA-N -1 3 328.393 3.381 40 30 EGEBHM COc1ccc(C(=O)[C@@H](C)Sc2nc3c([n-]2)C(=O)C=C3C)cc1 ZINC000006419724 523776885 /nfs/dbraw/zinc/77/68/85/523776885.db2.gz DRYLOMHRPLSLSF-SNVBAGLBSA-N -1 3 328.393 3.381 40 30 EGEBHM [O-]c1ccc(Cl)cc1C=NNC(=S)Nc1ccc2c[nH]nc2c1 ZINC000017417503 453634971 /nfs/dbraw/zinc/63/49/71/453634971.db2.gz UPMYIYPPUGNQDJ-QGMBQPNBSA-N -1 3 345.815 3.242 40 30 EGEBHM CCOc1cn(-c2ccccc2)nc1C([O-])=C(C#N)c1ccccn1 ZINC000078411044 217049753 /nfs/dbraw/zinc/04/97/53/217049753.db2.gz BAOUQVMYPSTXQN-HNNXBMFYSA-N -1 3 332.363 3.156 40 30 EGEBHM COc1cc(C=NNc2nc3ccccc3n2C)cc(Cl)c1[O-] ZINC000052412215 454670988 /nfs/dbraw/zinc/67/09/88/454670988.db2.gz CKKXTKNNMDGVHQ-GIJQJNRQSA-N -1 3 330.775 3.387 40 30 EGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000408630208 457584318 /nfs/dbraw/zinc/58/43/18/457584318.db2.gz PKSOEOYDFZUVOD-UHFFFAOYSA-N -1 3 333.409 3.369 40 30 EGEBHM C#CCOc1c(Br)cc(/C=N/[O-])cc1Br ZINC000409050735 457592657 /nfs/dbraw/zinc/59/26/57/457592657.db2.gz ZCSRVQSDTLKQAX-AWNIVKPZSA-N -1 3 332.979 3.032 40 30 EGEBHM O=C1[N-]/C(=N/N=C\c2cccs2)S[C@@H]1Cc1ccc(F)cc1 ZINC000004866454 210306415 /nfs/dbraw/zinc/30/64/15/210306415.db2.gz FVJDHQXBYPVFCY-ZLYHGVDXSA-N -1 3 333.413 3.051 40 30 EGEBHM Cc1sc([N-]C(=S)NC(=O)Cc2ccccc2)c(C#N)c1C ZINC000014257831 453527693 /nfs/dbraw/zinc/52/76/93/453527693.db2.gz MQVDZNOCIZCIST-UHFFFAOYSA-N -1 3 329.450 3.292 40 30 EGEBHM CCO[C@@H]1Oc2ccc(C)cc2C(=O)C1=CNc1n[n-]c(=S)s1 ZINC000005953360 452912044 /nfs/dbraw/zinc/91/20/44/452912044.db2.gz LLFCSMPTMLNMEO-PGJNLMOESA-N -1 3 349.437 3.069 40 30 EGEBHM COC(=O)c1ccc2c(=O)cc(C3C(=O)CC(C)(C)CC3=O)[n-]c2c1 ZINC000012406682 211370320 /nfs/dbraw/zinc/37/03/20/211370320.db2.gz UBIWBJVUWJLRSH-UHFFFAOYSA-N -1 3 341.363 3.010 40 30 EGEBHM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cn1 ZINC000095447355 218390793 /nfs/dbraw/zinc/39/07/93/218390793.db2.gz CRWNIOBMPJONBA-UHFFFAOYSA-N -1 3 328.180 3.061 40 30 EGEBHM COc1c([O-])c(C(=O)/C=C/c2ccccc2)c(OC)c(OC)c1OC ZINC000005998576 452915353 /nfs/dbraw/zinc/91/53/53/452915353.db2.gz LETBAZLAGJPEIM-ZHACJKMWSA-N -1 3 344.363 3.323 40 30 biogenic,in-vitro EGEBHM Cc1csc([C@@H]([N-]S(=O)(=O)c2cc(C#N)ccc2C)C2CC2)n1 ZINC000096428402 454340291 /nfs/dbraw/zinc/34/02/91/454340291.db2.gz LMAWCOWZERFWFF-HNNXBMFYSA-N -1 3 347.465 3.061 40 30 EGEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1 ZINC000014257824 453527839 /nfs/dbraw/zinc/52/78/39/453527839.db2.gz FPVCZBDTMLOQTI-UHFFFAOYSA-N -1 3 345.449 3.372 40 30 EGEBHM N#CCOc1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1 ZINC000018895518 453652346 /nfs/dbraw/zinc/65/23/46/453652346.db2.gz AWOULLRRACWGFJ-UHFFFAOYSA-N -1 3 340.763 3.182 40 30 EGEBHM C=CCc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-] ZINC000005290767 519141244 /nfs/dbraw/zinc/14/12/44/519141244.db2.gz OSKCQUHDIDBANL-LICLKQGHSA-N -1 3 342.311 3.383 40 30 EGEBHM N#Cc1ccsc1[N-]C(=O)c1nc(C2CC2)n(-c2ccccc2)n1 ZINC000078979253 217163190 /nfs/dbraw/zinc/16/31/90/217163190.db2.gz UUHBNRZLSSXIKF-UHFFFAOYSA-N -1 3 335.392 3.330 40 30 EGEBHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)cc2F)cc1 ZINC000330032300 258002388 /nfs/dbraw/zinc/00/23/88/258002388.db2.gz LYUDGTZKZZPMDH-UHFFFAOYSA-N -1 3 342.298 3.100 40 30 EGEBHM [O-]c1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000002320971 452692947 /nfs/dbraw/zinc/69/29/47/452692947.db2.gz HCYHYCYKYZJWRG-MFOYZWKCSA-N -1 3 330.800 3.475 40 30 EGEBHM COc1cc(/C=N/[O-])cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000013747420 453488654 /nfs/dbraw/zinc/48/86/54/453488654.db2.gz JQYOXZZGCLLWEE-GIJQJNRQSA-N -1 3 334.759 3.174 40 30 EGEBHM CCSc1ccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)cn1 ZINC000171035931 455019119 /nfs/dbraw/zinc/01/91/19/455019119.db2.gz WRGVWRXJYKHDOO-HNNXBMFYSA-N -1 3 339.420 3.463 40 30 EGEBHM [O-]c1ccc(C=NNc2ccccc2)cc1I ZINC000408961145 457590026 /nfs/dbraw/zinc/59/00/26/457590026.db2.gz APBKNXIGEYXMIW-OQLLNIDSSA-N -1 3 338.148 3.443 40 30 EGEBHM C[C@@H](C(=O)N[O-])[C@@H](C)C=C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000257247160 244259963 /nfs/dbraw/zinc/25/99/63/244259963.db2.gz IXSRXDKUAIYCID-LSDHHAIUSA-N -1 3 346.427 3.123 40 30 EGEBHM [O-]c1cc(O)c(C=NN=c2[nH]c3ccccc3[nH]2)cc1Br ZINC000408719021 457588095 /nfs/dbraw/zinc/58/80/95/457588095.db2.gz FYHPNHVXWFLDQK-FRKPEAEDSA-N -1 3 347.172 3.183 40 30 EGEBHM [O-]c1cc(O)c(C=NNc2nc3ccccc3[nH]2)cc1Br ZINC000408719021 457588099 /nfs/dbraw/zinc/58/80/99/457588099.db2.gz FYHPNHVXWFLDQK-FRKPEAEDSA-N -1 3 347.172 3.183 40 30 EGEBHM CCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1[O-] ZINC000016611442 521658123 /nfs/dbraw/zinc/65/81/23/521658123.db2.gz CWPIPBCSPMTYPZ-HTXNQAPBSA-N -1 3 346.452 3.492 40 30 EGEBHM CCCCCCCCCNC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000226822345 1296141983 /nfs/dbraw/zinc/14/19/83/1296141983.db2.gz LHFYFFKTPVLCIU-UHFFFAOYSA-N -1 3 345.443 3.189 40 30 EGEBHM CCCCCCCCCNC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000226822345 1296141987 /nfs/dbraw/zinc/14/19/87/1296141987.db2.gz LHFYFFKTPVLCIU-UHFFFAOYSA-N -1 3 345.443 3.189 40 30 EGEBHM N#CC(=C([O-])c1cnc2c(cnn2C2CCCC2)c1)c1ccccn1 ZINC000079333272 454398619 /nfs/dbraw/zinc/39/86/19/454398619.db2.gz KCFBDZQIJMTERO-MRXNPFEDSA-N -1 3 331.379 3.431 40 30 EGEBHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1 ZINC000223002302 456052747 /nfs/dbraw/zinc/05/27/47/456052747.db2.gz YRWIKBSVZWKMOT-UHFFFAOYSA-N -1 3 342.420 3.441 40 30 EGEBHM Cn1c(C(C#N)=C([O-])c2ccc3nsnc3c2)nc2ccccc21 ZINC000390833144 457446589 /nfs/dbraw/zinc/44/65/89/457446589.db2.gz CUHOYHRACMSNHD-NSHDSACASA-N -1 3 333.376 3.068 40 30 EGEBHM COc1cc(/C=N\[O-])cc(Br)c1OCc1cccnc1 ZINC000216845686 241216427 /nfs/dbraw/zinc/21/64/27/241216427.db2.gz DLJVJSGBSKHWJU-IUXPMGMMSA-N -1 3 337.173 3.240 40 30 EGEBHM CCSc1ccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)cn1 ZINC000171035926 455019229 /nfs/dbraw/zinc/01/92/29/455019229.db2.gz WRGVWRXJYKHDOO-OAHLLOKOSA-N -1 3 339.420 3.463 40 30 EGEBHM