smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCSCC(=O)c1ccc([O-])cc1 ZINC000308519950 342853211 /nfs/dbraw/zinc/85/32/11/342853211.db2.gz HFEZOOMXLFIJEX-UHFFFAOYSA-N -1 1 208.282 2.494 10 30 BEEEMM C=C(Cl)CSc1nc(C)cc(=O)[n-]1 ZINC000075627139 187359366 /nfs/dbraw/zinc/35/93/66/187359366.db2.gz KTTLRJWPWWCAOQ-UHFFFAOYSA-N -1 1 216.693 2.335 10 30 BEEEMM CC(=CC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000100797347 187301859 /nfs/dbraw/zinc/30/18/59/187301859.db2.gz GVZFSNIWFXMNSU-VQHVLOKHSA-N -1 1 204.225 2.209 10 30 BEEEMM CCOc1cc2c(cc1C=N[O-])O[C@H](C)C2 ZINC000252369959 345516388 /nfs/dbraw/zinc/51/63/88/345516388.db2.gz IVJSJHXRGCWOBV-MRVPVSSYSA-N -1 1 221.256 2.217 10 30 BEEEMM Cc1cccc2c1C(C)(C)C(=O)C([N+](=O)[O-])=C2[O-] ZINC000169315800 179213791 /nfs/dbraw/zinc/21/37/91/179213791.db2.gz JOPCEDMHPWEONI-UHFFFAOYSA-N -1 1 247.250 2.359 10 30 BEEEMM Cc1n[n-]c(=S)n1N=Cc1ccccc1C ZINC000000148920 179244547 /nfs/dbraw/zinc/24/45/47/179244547.db2.gz UIEPOLIQWRSWPX-GHXNOFRVSA-N -1 1 232.312 2.440 10 30 BEEEMM N#Cc1cc([O-])cc(Br)c1F ZINC000306827426 351135726 /nfs/dbraw/zinc/13/57/26/351135726.db2.gz HDUZQQATLIXPGV-UHFFFAOYSA-N -1 1 216.009 2.165 10 30 BEEEMM CN(C)[C@@H](C#N)c1cccc([O-])c1Cl ZINC000307143648 351502304 /nfs/dbraw/zinc/50/23/04/351502304.db2.gz FPICURIGEBWNNT-QMMMGPOBSA-N -1 1 210.664 2.172 10 30 BEEEMM C/C(=N/[O-])c1ccc(F)cc1O[C@@H]1CCOC1 ZINC000070072224 188305198 /nfs/dbraw/zinc/30/51/98/188305198.db2.gz JAXCZPAAXCIFPD-DOQDJBIESA-N -1 1 239.246 2.192 10 30 BEEEMM N#Cc1cc(-c2ccccc2CO)ccc1[O-] ZINC000065341331 181081418 /nfs/dbraw/zinc/08/14/18/181081418.db2.gz BFTDHOQCYGQKNP-UHFFFAOYSA-N -1 1 225.247 2.423 10 30 BEEEMM N#Cc1ccc(-c2ccccc2CO)cc1[O-] ZINC000065341332 181095877 /nfs/dbraw/zinc/09/58/77/181095877.db2.gz ZXNNPXXXIPCASV-UHFFFAOYSA-N -1 1 225.247 2.423 10 30 BEEEMM CC(=O)N([O-])c1ccccc1Br ZINC000584607979 358268333 /nfs/dbraw/zinc/26/83/33/358268333.db2.gz ZSDUAPMFTPUFEL-UHFFFAOYSA-N -1 1 230.061 2.191 10 30 BEEEMM N#CCc1cc(F)cc(Br)c1[O-] ZINC000216658406 371788216 /nfs/dbraw/zinc/78/82/16/371788216.db2.gz YLGNVABIKYECLK-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM N#Cc1c([O-])[nH]c2c(Cl)cc(F)cc2c1=O ZINC000521399218 384628348 /nfs/dbraw/zinc/62/83/48/384628348.db2.gz VAWHLAAPCGHYAV-UHFFFAOYSA-N -1 1 238.605 2.310 10 30 BEEEMM Cc1c(Br)ccc([O-])c1C#N ZINC000258111900 385540019 /nfs/dbraw/zinc/54/00/19/385540019.db2.gz SFTKTQQCMGYWQB-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM CCOC(=O)c1cc([O-])c(C#N)c(C(F)F)c1 ZINC000575388115 386958716 /nfs/dbraw/zinc/95/87/16/386958716.db2.gz WXDWBPNCHUXPMF-UHFFFAOYSA-N -1 1 241.193 2.378 10 30 BEEEMM COC(=O)c1c([O-])ccc(C#N)c1C(F)(F)F ZINC000575391682 386963691 /nfs/dbraw/zinc/96/36/91/386963691.db2.gz DUIAUJHTXMRGAI-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM COC(=O)c1cc([O-])cc(C#N)c1C(F)(F)F ZINC000575392051 386964562 /nfs/dbraw/zinc/96/45/62/386964562.db2.gz NGMNKNYXPVHIQI-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM COC(=O)c1c(C#N)c([O-])ccc1C(F)(F)F ZINC000575392011 386964937 /nfs/dbraw/zinc/96/49/37/386964937.db2.gz LBKNLMOPJURBSC-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM COc1c(Cl)cc(/C=N/[O-])cc1C#N ZINC000575602900 387366967 /nfs/dbraw/zinc/36/69/67/387366967.db2.gz VYIPSDVHWSUDEO-LFYBBSHMSA-N -1 1 210.620 2.028 10 30 BEEEMM COC(=O)c1cc(C(F)(F)F)cc([O-])c1C#N ZINC000575391690 388596862 /nfs/dbraw/zinc/59/68/62/388596862.db2.gz FTIARFNFSCJPBV-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM C#C[C@@H](NCc1ccc(C(=O)[O-])o1)C(C)(C)C ZINC000702278142 977074717 /nfs/dbraw/zinc/07/47/17/977074717.db2.gz VRNCWNHSAPUZPQ-LLVKDONJSA-N -1 1 235.283 2.115 10 30 BEEEMM Cc1[n-]n(C)c(=O)c1-c1ccc(C)c(C#N)c1 ZINC000675054106 537891230 /nfs/dbraw/zinc/89/12/30/537891230.db2.gz NSWOIBBNYCSNCY-UHFFFAOYSA-N -1 1 227.267 2.281 10 30 BEEEMM N#Cc1ccc(C(=O)c2ccc([O-])cc2)cc1 ZINC000137253128 345839764 /nfs/dbraw/zinc/83/97/64/345839764.db2.gz CZYTUQCWOMSDFL-UHFFFAOYSA-N -1 1 223.231 2.495 10 30 BEEEMM Cc1ccc(C=Nn2cn[n-]c2=S)cc1 ZINC000035418243 190986755 /nfs/dbraw/zinc/98/67/55/190986755.db2.gz LCXITEGCINHTGW-SDQBBNPISA-N -1 1 218.285 2.131 10 30 BEEEMM CCOC(=O)c1c(C#N)c([O-])ccc1C(F)F ZINC000575388019 386958351 /nfs/dbraw/zinc/95/83/51/386958351.db2.gz RJROUJIEGOALFD-UHFFFAOYSA-N -1 1 241.193 2.378 10 30 BEEEMM N#Cc1cc([O-])c(OC(F)F)c(F)c1 ZINC000575660245 387054067 /nfs/dbraw/zinc/05/40/67/387054067.db2.gz WMFJSWOOHKHHEZ-UHFFFAOYSA-N -1 1 203.119 2.004 10 30 BEEEMM Cc1c([O-])c(Br)ccc1C#N ZINC000575692835 387380014 /nfs/dbraw/zinc/38/00/14/387380014.db2.gz NKXQEDNVMLCFGU-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM Cc1ccc([O-])c(Br)c1C#N ZINC000575693053 387385891 /nfs/dbraw/zinc/38/58/91/387385891.db2.gz RYUBHYDWAYLXCG-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM N#CCc1c([O-])cc(C#N)cc1C(F)F ZINC000575643059 387866934 /nfs/dbraw/zinc/86/69/34/387866934.db2.gz MFRRXNCNPBJRIV-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM CN(C)/N=C/c1ccc([O-])c(Br)c1 ZINC000076261898 172352254 /nfs/dbraw/zinc/35/22/54/172352254.db2.gz RWPXUGRFTGITPL-IZZDOVSWSA-N -1 1 243.104 2.050 10 30 BEEEMM C[C@H]1CC[C@H](C)c2[n-]c(=O)c(C#N)cc21 ZINC000049812451 177199869 /nfs/dbraw/zinc/19/98/69/177199869.db2.gz YMLGKRXKDKNGFJ-YUMQZZPRSA-N -1 1 202.257 2.247 10 30 BEEEMM CC[C@@H](C#N)NC(=O)c1cc(Cl)ccc1[O-] ZINC000040350812 1165816488 /nfs/dbraw/zinc/81/64/88/1165816488.db2.gz PZDQEHDVXUOBLW-QMMMGPOBSA-N -1 1 238.674 2.078 10 30 BEEEMM C#C[C@H](N[C@@H](C(=O)[O-])c1ccccc1)C(C)(C)C ZINC000702275306 977075334 /nfs/dbraw/zinc/07/53/34/977075334.db2.gz JFIRLRCDIHQRMH-QWHCGFSZSA-N -1 1 245.322 2.450 10 30 BEEEMM C#C[C@H](NCc1ccc(C(=O)[O-])o1)C(C)(C)C ZINC000702278143 977075412 /nfs/dbraw/zinc/07/54/12/977075412.db2.gz VRNCWNHSAPUZPQ-NSHDSACASA-N -1 1 235.283 2.115 10 30 BEEEMM CC(C)[C@H](C)NC(=O)c1ccc(C#N)c([O-])c1 ZINC000188232859 398344717 /nfs/dbraw/zinc/34/47/17/398344717.db2.gz VMILTLKPQSBVQU-VIFPVBQESA-N -1 1 232.283 2.038 10 30 BEEEMM N#Cc1cc(=O)c2ccc(Cl)cc2[n-]1 ZINC000062569253 181091178 /nfs/dbraw/zinc/09/11/78/181091178.db2.gz WENNVZCISVLXHM-UHFFFAOYSA-N -1 1 204.616 2.465 10 30 BEEEMM Cc1cc(Cl)cnc1/C(Cl)=N/[O-] ZINC000584628826 358297871 /nfs/dbraw/zinc/29/78/71/358297871.db2.gz SVTDCKRGLSLILC-XFFZJAGNSA-N -1 1 205.044 2.418 10 30 BEEEMM Cc1ccc(C#N)c(Br)c1[O-] ZINC000258003738 385520735 /nfs/dbraw/zinc/52/07/35/385520735.db2.gz HMIUELSDHZTJKI-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM N#CCc1cc(C#N)cc([O-])c1C(F)F ZINC000575644127 387871194 /nfs/dbraw/zinc/87/11/94/387871194.db2.gz VZLYJOPTKNMTIL-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM N#CCc1cc([O-])cc(C(F)F)c1C#N ZINC000575644228 387872724 /nfs/dbraw/zinc/87/27/24/387872724.db2.gz XELLPYFPJRVKSA-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM N#CCc1cc(C(F)F)c([O-])cc1C#N ZINC000575644629 387876267 /nfs/dbraw/zinc/87/62/67/387876267.db2.gz ZRNDWNRLUNMWBJ-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1 ZINC000033305714 175050153 /nfs/dbraw/zinc/05/01/53/175050153.db2.gz NOQBWLUWAXRSBI-GHXNOFRVSA-N -1 1 248.311 2.140 10 30 BEEEMM C#CCN(Cc1cc(C(=O)[O-])c(C)o1)C(C)C ZINC000708470994 977428313 /nfs/dbraw/zinc/42/83/13/977428313.db2.gz ZBKJYSOIGNSYJB-UHFFFAOYSA-N -1 1 235.283 2.130 10 30 BEEEMM COc1ccc([O-])c(C(=O)/C=C\c2cocn2)c1 ZINC000588579736 959347771 /nfs/dbraw/zinc/34/77/71/959347771.db2.gz YTQSIYZGEPOMPQ-RQOWECAXSA-N -1 1 245.234 2.285 10 30 BEEEMM COc1cc(/C=N\[O-])ccc1OC(F)F ZINC000003337366 342732727 /nfs/dbraw/zinc/73/27/27/342732727.db2.gz ZBRAYHQANBMXJA-XGICHPGQSA-N -1 1 217.171 2.105 10 30 BEEEMM COC(=O)c1ccc(/C=N/[O-])c2ccccc12 ZINC000115086696 343120718 /nfs/dbraw/zinc/12/07/18/343120718.db2.gz OFHLRRXUWMUDQG-RIYZIHGNSA-N -1 1 229.235 2.435 10 30 BEEEMM C=CCn1c(=O)[n-]c(=S)cc1-c1ccccc1 ZINC000409437647 343843218 /nfs/dbraw/zinc/84/32/18/343843218.db2.gz HZNTXRQVTXGFJS-UHFFFAOYSA-N -1 1 244.319 2.385 10 30 BEEEMM Cc1ccc([O-])c(C#N)c1Br ZINC000148803522 346452418 /nfs/dbraw/zinc/45/24/18/346452418.db2.gz XBMYCFLFZOAPHQ-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM N#CCc1cc([O-])c(F)cc1Br ZINC000307041695 351443591 /nfs/dbraw/zinc/44/35/91/351443591.db2.gz PQMRXWOIWOFLQS-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM CO/N=C/c1ccc([O-])c(Br)c1 ZINC000307528048 352634942 /nfs/dbraw/zinc/63/49/42/352634942.db2.gz SLXNQZHPINFAKP-BJMVGYQFSA-N -1 1 230.061 2.135 10 30 BEEEMM CCCCc1nc(Cl)c(C=NO)[nH]1 ZINC000085348081 188317131 /nfs/dbraw/zinc/31/71/31/188317131.db2.gz YFCKPMVXCSYQQG-BJMVGYQFSA-N -1 1 201.657 2.214 10 30 BEEEMM N#Cc1cc(-c2cccc(CO)c2)ccc1[O-] ZINC000065341334 181080688 /nfs/dbraw/zinc/08/06/88/181080688.db2.gz QUGSQFGDFVTQMZ-UHFFFAOYSA-N -1 1 225.247 2.423 10 30 BEEEMM CCOc1cc(C=N[O-])ccc1OC(F)F ZINC000252370150 364667985 /nfs/dbraw/zinc/66/79/85/364667985.db2.gz WSVOHKMNLADWSS-UHFFFAOYSA-N -1 1 231.198 2.495 10 30 BEEEMM N#Cc1ccc(OC(F)(F)F)cc1[O-] ZINC000225055421 368140599 /nfs/dbraw/zinc/14/05/99/368140599.db2.gz LTDFDTHLUUTJBG-UHFFFAOYSA-N -1 1 203.119 2.162 10 30 BEEEMM CCO[P@](C)(=O)c1ccc(/C=N/[O-])cc1 ZINC000221835791 368416770 /nfs/dbraw/zinc/41/67/70/368416770.db2.gz QLBBOGCCQACUKX-SHQCLWGWSA-N -1 1 227.200 2.064 10 30 BEEEMM Cc1cc(C#N)c([O-])cc1Br ZINC000575693293 384655384 /nfs/dbraw/zinc/65/53/84/384655384.db2.gz VURJWVSLLLHANB-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM O=C1N=C(Nc2ccccc2)C(=N[O-])S1 ZINC000005905459 386492215 /nfs/dbraw/zinc/49/22/15/386492215.db2.gz GMWJVQOPJQTZJN-WQLSENKSSA-N -1 1 221.241 2.165 10 30 BEEEMM Cc1c([O-])c(C#N)ccc1Br ZINC000575693129 387384608 /nfs/dbraw/zinc/38/46/08/387384608.db2.gz VKXGANBPIVISSZ-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM CN(C)/N=C/c1cccc(Br)c1[O-] ZINC000306346289 387592029 /nfs/dbraw/zinc/59/20/29/387592029.db2.gz QZHPCAUJSNEUEY-IZZDOVSWSA-N -1 1 243.104 2.050 10 30 BEEEMM N#CCc1cc(C(F)F)cc(C#N)c1[O-] ZINC000575643543 387867580 /nfs/dbraw/zinc/86/75/80/387867580.db2.gz RIEHIJHAOHFOLU-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM C#CCN[C@](CC(C)C)(C(=O)[O-])c1ccccc1 ZINC000041730676 166191978 /nfs/dbraw/zinc/19/19/78/166191978.db2.gz LQPXWHNBIYNNIY-HNNXBMFYSA-N -1 1 245.322 2.235 10 30 BEEEMM CCOC1=NC(=Cc2ccccc2)C([O-])=C1 ZINC000039100179 170320903 /nfs/dbraw/zinc/32/09/03/170320903.db2.gz VQGQNNYISHXVMY-DHZHZOJOSA-N -1 1 215.252 2.435 10 30 BEEEMM O=C1c2ccc([O-])cc2C/C1=C/c1cocn1 ZINC000588580573 959354822 /nfs/dbraw/zinc/35/48/22/959354822.db2.gz VYKQZMFHKQZEIX-WTKPLQERSA-N -1 1 227.219 2.203 10 30 BEEEMM C#CC[N@@H+](Cc1ccc(C(=O)[O-])c(F)c1)C(C)C ZINC000688825016 976194743 /nfs/dbraw/zinc/19/47/43/976194743.db2.gz PZUZEIFILZKYFF-UHFFFAOYSA-N -1 1 249.285 2.368 10 30 BEEEMM C[C@]1(C#N)CCN([C@H](C(=O)[O-])c2ccccc2)C1 ZINC000703717514 977177780 /nfs/dbraw/zinc/17/77/80/977177780.db2.gz NSNVHPDRIDBMCK-GXTWGEPZSA-N -1 1 244.294 2.048 10 30 BEEEMM N#CCc1c([O-])ccc(Br)c1F ZINC000216658270 342834756 /nfs/dbraw/zinc/83/47/56/342834756.db2.gz MVBGKOQBNOGNFB-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM C=CCn1c(-c2ccc(C)o2)cc(=S)[n-]c1=O ZINC000409438801 343845217 /nfs/dbraw/zinc/84/52/17/343845217.db2.gz OYDSREZOVNTMDT-UHFFFAOYSA-N -1 1 248.307 2.286 10 30 BEEEMM COC(=O)Cc1csc2cc([O-])cc(C#N)c12 ZINC000584606216 358265423 /nfs/dbraw/zinc/26/54/23/358265423.db2.gz CLMDZYUVISZUAG-UHFFFAOYSA-N -1 1 247.275 2.194 10 30 BEEEMM O=C1c2ncccc2C([O-])=C1c1ccncc1 ZINC000584638026 358323422 /nfs/dbraw/zinc/32/34/22/358323422.db2.gz FNRRPAKCMPVPAK-UHFFFAOYSA-N -1 1 224.219 2.099 10 30 BEEEMM O=C(C=C[O-])c1ccc(Br)o1 ZINC000131800316 371680199 /nfs/dbraw/zinc/68/01/99/371680199.db2.gz KKULKECTCGPIFQ-ONEGZZNKSA-N -1 1 217.018 2.297 10 30 BEEEMM N#CCc1cc([O-])c(F)c(Br)c1 ZINC000216658536 371786870 /nfs/dbraw/zinc/78/68/70/371786870.db2.gz QLDHSBRVGUFXOD-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM CCc1cc(/C=N\[O-])c(OC)cc1OC ZINC000100259619 384627744 /nfs/dbraw/zinc/62/77/44/384627744.db2.gz BBMVMIIUKLSXFB-GHXNOFRVSA-N -1 1 209.245 2.074 10 30 BEEEMM COC(=O)c1cc(C#N)c(C(F)(F)F)cc1[O-] 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/nfs/dbraw/zinc/90/63/27/344906327.db2.gz RKJHQIPFDSFFRF-RXMQYKEDSA-N -1 1 228.045 2.384 10 30 BEEEMM [O-]/N=C/c1nc(C(F)(F)F)n2ccccc12 ZINC000033960849 345956848 /nfs/dbraw/zinc/95/68/48/345956848.db2.gz WKNTUEOPYPQXBR-WLRTZDKTSA-N -1 1 229.161 2.161 10 30 BEEEMM Cc1nc2ccc(/C=N\O)c([O-])c2s1 ZINC000045237643 180086542 /nfs/dbraw/zinc/08/65/42/180086542.db2.gz HXICICZJTABJCQ-WMZJFQQLSA-N -1 1 208.242 2.118 10 30 BEEEMM CCCCOc1ccc([O-])c(C#N)c1C#N ZINC000169201044 188161778 /nfs/dbraw/zinc/16/17/78/188161778.db2.gz FQRBSQCQTSDWST-UHFFFAOYSA-N -1 1 216.240 2.314 10 30 BEEEMM N#Cc1cc2nccc(Cl)c2cc1[O-] ZINC000584640517 358326748 /nfs/dbraw/zinc/32/67/48/358326748.db2.gz VIGALVIWECQUAD-UHFFFAOYSA-N -1 1 204.616 2.465 10 30 BEEEMM O=C(C=C([O-])C=Cc1ccco1)C(F)(F)F ZINC000100316312 384274773 /nfs/dbraw/zinc/27/47/73/384274773.db2.gz RKAWLTFMVGLLTJ-ONEGZZNKSA-N -1 1 232.157 2.383 10 30 BEEEMM CCOc1cc(/C=N/[O-])ccc1OC(F)F ZINC000057324178 384938070 /nfs/dbraw/zinc/93/80/70/384938070.db2.gz WSVOHKMNLADWSS-AWNIVKPZSA-N -1 1 231.198 2.495 10 30 BEEEMM CCOC(=O)c1cc(C(F)F)cc([O-])c1C#N ZINC000575387612 386947751 /nfs/dbraw/zinc/94/77/51/386947751.db2.gz JXWHLWNLWOUPLB-UHFFFAOYSA-N -1 1 241.193 2.378 10 30 BEEEMM COC(=O)c1ccc(C#N)c(C(F)(F)F)c1[O-] ZINC000575392334 386963180 /nfs/dbraw/zinc/96/31/80/386963180.db2.gz TVHBYNFZOZCUIK-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM CCc1cc([O-])cc(OC(F)F)c1C#N ZINC000575654039 387897444 /nfs/dbraw/zinc/89/74/44/387897444.db2.gz UBPCAWLMTZPNFR-UHFFFAOYSA-N -1 1 213.183 2.428 10 30 BEEEMM CCN[C@@H](C#N)c1ccc([O-])c(Cl)c1 ZINC000043488949 170137823 /nfs/dbraw/zinc/13/78/23/170137823.db2.gz HQDJWMLRPSEZRL-VIFPVBQESA-N -1 1 210.664 2.220 10 30 BEEEMM CCOC(=O)c1cc(C#N)c(Cl)cc1[O-] ZINC000002551304 170291055 /nfs/dbraw/zinc/29/10/55/170291055.db2.gz JLXSEYPIENPNSL-UHFFFAOYSA-N -1 1 225.631 2.094 10 30 BEEEMM CC[C@H](C#N)NC(=O)c1cc(Cl)ccc1[O-] ZINC000040350814 1165816836 /nfs/dbraw/zinc/81/68/36/1165816836.db2.gz PZDQEHDVXUOBLW-MRVPVSSYSA-N -1 1 238.674 2.078 10 30 BEEEMM C#CCC(=O)Nc1ccc([O-])c(Cl)c1 ZINC000236585916 346252543 /nfs/dbraw/zinc/25/25/43/346252543.db2.gz MGFZRPAADLSPDS-UHFFFAOYSA-N -1 1 209.632 2.007 10 30 BEEEMM N#Cc1cc(=O)c2cc(Cl)ccc2[n-]1 ZINC000034585987 181091982 /nfs/dbraw/zinc/09/19/82/181091982.db2.gz GRUGPNATXLNGRC-UHFFFAOYSA-N -1 1 204.616 2.465 10 30 BEEEMM CN(C)[C@@H](C#N)c1ccc([O-])c(Cl)c1 ZINC000043489840 384850437 /nfs/dbraw/zinc/85/04/37/384850437.db2.gz YJSJYXUJRBAPFT-VIFPVBQESA-N -1 1 210.664 2.172 10 30 BEEEMM CN(C)[C@H](C#N)c1ccc([O-])c(Cl)c1 ZINC000043489841 384851617 /nfs/dbraw/zinc/85/16/17/384851617.db2.gz YJSJYXUJRBAPFT-SECBINFHSA-N -1 1 210.664 2.172 10 30 BEEEMM Cc1cc([O-])c(C#N)c(Br)c1 ZINC000260037881 385657379 /nfs/dbraw/zinc/65/73/79/385657379.db2.gz JZFCSTILRJUIPB-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM Cc1ccc(Br)c(C#N)c1[O-] ZINC000257988254 385775860 /nfs/dbraw/zinc/77/58/60/385775860.db2.gz FYKBXEGEWLLTJZ-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM N#CCc1cc([O-])c(C#N)c(C(F)F)c1 ZINC000575643120 386580254 /nfs/dbraw/zinc/58/02/54/386580254.db2.gz NCMKPPYIVGQCFT-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM N#CCc1cc([O-])c(C(F)F)c(C#N)c1 ZINC000575644249 386585946 /nfs/dbraw/zinc/58/59/46/386585946.db2.gz XKYLWTBAYPBZIT-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM COC(=O)c1cc([O-])c(C#N)cc1C(F)(F)F ZINC000575391985 386963544 /nfs/dbraw/zinc/96/35/44/386963544.db2.gz JNGGTABCVVKBEN-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM N#Cc1cc(OC(F)F)c(F)cc1[O-] ZINC000575659316 387051342 /nfs/dbraw/zinc/05/13/42/387051342.db2.gz MIPMRLVYYJQUJK-UHFFFAOYSA-N -1 1 203.119 2.004 10 30 BEEEMM COc1ccc(Br)c([O-])c1CC#N ZINC000575692607 387381675 /nfs/dbraw/zinc/38/16/75/387381675.db2.gz JKQLWMSZGFBEKI-UHFFFAOYSA-N -1 1 242.072 2.229 10 30 BEEEMM N#CCc1cc(C#N)c([O-])cc1C(F)F ZINC000575644378 387872512 /nfs/dbraw/zinc/87/25/12/387872512.db2.gz YFVLITHOZHPMHA-UHFFFAOYSA-N -1 1 208.167 2.268 10 30 BEEEMM C#CCN[C@@](CC(C)C)(C(=O)[O-])c1ccccc1 ZINC000041730672 166191108 /nfs/dbraw/zinc/19/11/08/166191108.db2.gz LQPXWHNBIYNNIY-OAHLLOKOSA-N -1 1 245.322 2.235 10 30 BEEEMM CC[C@]1(CCC(C)C)C(=O)[N-]C(=O)N(O)C1=O ZINC000005923895 171211381 /nfs/dbraw/zinc/21/13/81/171211381.db2.gz YEUMGUWIUSGGRU-NSHDSACASA-N -1 1 242.275 2.127 10 30 in-vitro BEEEMM COc1cc2c(cc1Cl)CC/C2=N\[O-] ZINC000011549118 175021836 /nfs/dbraw/zinc/02/18/36/175021836.db2.gz IJNQFDMOQHSTTL-FMIVXFBMSA-N -1 1 211.648 2.473 10 30 BEEEMM C[C@@]1(C#N)CCN([C@H](C(=O)[O-])c2ccccc2)C1 ZINC000703717515 977177174 /nfs/dbraw/zinc/17/71/74/977177174.db2.gz NSNVHPDRIDBMCK-JSGCOSHPSA-N -1 1 244.294 2.048 10 30 BEEEMM Cc1cc(Nc2ccccc2)c(C#N)c(=O)[n-]1 ZINC000090562756 178194088 /nfs/dbraw/zinc/19/40/88/178194088.db2.gz NTBHJZUERYAPRA-UHFFFAOYSA-N -1 1 225.251 2.299 10 30 BEEEMM CC[C@@]1(CCC(C)C)C(=O)[N-]C(=O)N(O)C1=O ZINC000005954817 342772057 /nfs/dbraw/zinc/77/20/57/342772057.db2.gz YEUMGUWIUSGGRU-LLVKDONJSA-N -1 1 242.275 2.127 10 30 in-vitro BEEEMM Cc1ccccc1-c1cc(=O)[n-]cc1C#N ZINC000090562810 179235265 /nfs/dbraw/zinc/23/52/65/179235265.db2.gz VWDOSWIUAFHHQM-UHFFFAOYSA-N -1 1 210.236 2.222 10 30 BEEEMM C=CCn1c(C(C)(C)C)cc(=S)[n-]c1=O ZINC000409437128 350480419 /nfs/dbraw/zinc/48/04/19/350480419.db2.gz CIGVKGOKLLGTBV-UHFFFAOYSA-N -1 1 224.329 2.016 10 30 BEEEMM CN(C)[C@H](C#N)c1cccc([O-])c1Cl ZINC000307143647 351502070 /nfs/dbraw/zinc/50/20/70/351502070.db2.gz FPICURIGEBWNNT-MRVPVSSYSA-N -1 1 210.664 2.172 10 30 BEEEMM Fc1ccccc1C=NNc1n[n-]c(=S)[nH]1 ZINC000006335736 181010864 /nfs/dbraw/zinc/01/08/64/181010864.db2.gz XESLKFWPCZBOEY-VZUCSPMQSA-N -1 1 237.263 2.052 10 30 BEEEMM N#C[C@@H]1CCCC[C@@H]1Sc1nccc(=O)[n-]1 ZINC000037156308 181058728 /nfs/dbraw/zinc/05/87/28/181058728.db2.gz DBYVYFFILJMRHZ-IUCAKERBSA-N -1 1 235.312 2.357 10 30 BEEEMM N#C[C@H]1CCCC[C@@H]1Sc1nccc(=O)[n-]1 ZINC000037156304 181067767 /nfs/dbraw/zinc/06/77/67/181067767.db2.gz DBYVYFFILJMRHZ-BDAKNGLRSA-N -1 1 235.312 2.357 10 30 BEEEMM N#Cc1ccc(-c2cccc(CO)c2)cc1[O-] ZINC000065341335 181094744 /nfs/dbraw/zinc/09/47/44/181094744.db2.gz UURMCWNDDVYBHO-UHFFFAOYSA-N -1 1 225.247 2.423 10 30 BEEEMM C=CCCCCCC(C)(C(=O)[O-])C(=O)O ZINC000584604983 358263748 /nfs/dbraw/zinc/26/37/48/358263748.db2.gz TUNCUTDTHHXSQY-UHFFFAOYSA-N -1 1 214.261 2.298 10 30 BEEEMM O=[N+]([O-])c1ccc(Cl)cc1/C=N/[O-] ZINC000002529969 370587467 /nfs/dbraw/zinc/58/74/67/370587467.db2.gz UDAXAATUAUDQCX-RUDMXATFSA-N -1 1 200.581 2.056 10 30 BEEEMM N#CCc1c(Br)ccc([O-])c1F ZINC000216658719 371787469 /nfs/dbraw/zinc/78/74/69/371787469.db2.gz FHTDMBFMVIOVBG-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM CSc1c(C#N)c(=O)[n-]c2c1CCCC2 ZINC000039188420 372893314 /nfs/dbraw/zinc/89/33/14/372893314.db2.gz INLMUTQTXGLFRN-UHFFFAOYSA-N -1 1 220.297 2.260 10 30 BEEEMM [N-]=[N+]=Nc1cccc(Cl)c1-c1nn[n-]n1 ZINC000047844166 384467806 /nfs/dbraw/zinc/46/78/06/384467806.db2.gz NCDDDDHHUCILSM-UHFFFAOYSA-N -1 1 221.611 2.462 10 30 BEEEMM CCOc1cc2c(cc1/C=N/[O-])O[C@@H](C)C2 ZINC000057324193 384939097 /nfs/dbraw/zinc/93/90/97/384939097.db2.gz IVJSJHXRGCWOBV-MTDSNMTDSA-N -1 1 221.256 2.217 10 30 BEEEMM Cc1cc(O)c(/C=N/[O-])cc1Br ZINC000575423245 387038775 /nfs/dbraw/zinc/03/87/75/387038775.db2.gz SIPWDCOJPCFFNL-ONNFQVAWSA-N -1 1 230.061 2.271 10 30 BEEEMM N#Cc1cc([O-])cc(F)c1OC(F)F ZINC000575658158 387045377 /nfs/dbraw/zinc/04/53/77/387045377.db2.gz BXXXUZZHRIOHCW-UHFFFAOYSA-N -1 1 203.119 2.004 10 30 BEEEMM O=C(C=C[O-])c1cncc(Br)c1 ZINC000575469977 387109892 /nfs/dbraw/zinc/10/98/92/387109892.db2.gz VLRIHDYFILLSTF-OWOJBTEDSA-N -1 1 228.045 2.099 10 30 BEEEMM Cc1ccc2c(c1)C(=O)C(C)=C([O-])C2=O ZINC000014448049 168088686 /nfs/dbraw/zinc/08/86/86/168088686.db2.gz QOKALUAMROUVEI-UHFFFAOYSA-N -1 1 202.209 2.206 10 30 BEEEMM CCN[C@H](C#N)c1ccc([O-])c(Cl)c1 ZINC000043488951 170156236 /nfs/dbraw/zinc/15/62/36/170156236.db2.gz HQDJWMLRPSEZRL-SECBINFHSA-N -1 1 210.664 2.220 10 30 BEEEMM C#CCN(Cc1cc(C(=O)[O-])oc1C)C(C)C ZINC000688815210 976194917 /nfs/dbraw/zinc/19/49/17/976194917.db2.gz WHDXUQYWZQJAKK-UHFFFAOYSA-N -1 1 235.283 2.130 10 30 BEEEMM C#C[C@@H](N[C@@H](C(=O)[O-])c1ccccc1)C(C)(C)C ZINC000702275293 977075430 /nfs/dbraw/zinc/07/54/30/977075430.db2.gz JFIRLRCDIHQRMH-CHWSQXEVSA-N -1 1 245.322 2.450 10 30 BEEEMM C#C[C@@H](N[C@H](C(=O)[O-])c1ccccc1)C(C)(C)C ZINC000702275301 977075583 /nfs/dbraw/zinc/07/55/83/977075583.db2.gz JFIRLRCDIHQRMH-OLZOCXBDSA-N -1 1 245.322 2.450 10 30 BEEEMM CCOc1cc(C#N)cc(OCC)c1[O-] ZINC000238260418 344353074 /nfs/dbraw/zinc/35/30/74/344353074.db2.gz DDHQUECHKKWGIO-UHFFFAOYSA-N -1 1 207.229 2.061 10 30 BEEEMM Cc1nc(Nc2ccc(C#N)cc2)[n-]c(=O)c1C ZINC000057330648 187395204 /nfs/dbraw/zinc/39/52/04/187395204.db2.gz FAMUTRMBZXGDSI-UHFFFAOYSA-N -1 1 240.266 2.002 10 30 BEEEMM C=C(C)COc1cc([N+](=O)[O-])ccc1[O-] ZINC000035051301 356703601 /nfs/dbraw/zinc/70/36/01/356703601.db2.gz ZTAWMIUXJQLMDA-UHFFFAOYSA-N -1 1 209.201 2.255 10 30 BEEEMM N#Cc1c(=O)[nH]c(-c2cccs2)cc1C(=O)[O-] ZINC000409442646 369979768 /nfs/dbraw/zinc/97/97/68/369979768.db2.gz YTAAAYVVWWOBGC-UHFFFAOYSA-N -1 1 246.247 2.086 10 30 BEEEMM Cc1c(/C=C\C(=O)c2ccc([O-])cc2)cnn1C ZINC000009206158 373566857 /nfs/dbraw/zinc/56/68/57/373566857.db2.gz FJZDNPYEPPHCKQ-YVMONPNESA-N -1 1 242.278 2.330 10 30 BEEEMM CCOc1cc([O-])cc(OC(F)F)c1C#N ZINC000575657279 387043730 /nfs/dbraw/zinc/04/37/30/387043730.db2.gz RSMVZGIZPCPPKS-UHFFFAOYSA-N -1 1 229.182 2.264 10 30 BEEEMM Cc1cc(C#N)c(Br)cc1[O-] ZINC000575692724 387381789 /nfs/dbraw/zinc/38/17/89/387381789.db2.gz LDGTUBRANGXTAK-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM Cc1c([O-])ccc(C#N)c1Br ZINC000575693016 387385461 /nfs/dbraw/zinc/38/54/61/387385461.db2.gz QFUNLVZAZCBQFK-UHFFFAOYSA-N -1 1 212.046 2.335 10 30 BEEEMM C[C@@H]1CC[C@H](C)c2[n-]c(=O)c(C#N)cc21 ZINC000049812450 177187165 /nfs/dbraw/zinc/18/71/65/177187165.db2.gz YMLGKRXKDKNGFJ-SFYZADRCSA-N -1 1 202.257 2.247 10 30 BEEEMM [O-]/N=C(/c1nccs1)c1ccccc1 ZINC000117764033 343120927 /nfs/dbraw/zinc/12/09/27/343120927.db2.gz LDHLUFAAZKZTDE-FMIVXFBMSA-N -1 1 204.254 2.370 10 30 BEEEMM N#Cc1cc(-c2cscn2)ccc1[O-] ZINC000306283665 344099280 /nfs/dbraw/zinc/09/92/80/344099280.db2.gz CHTSHXFZAOCYKB-UHFFFAOYSA-N -1 1 202.238 2.387 10 30 BEEEMM N#CCc1cc(Br)cc([O-])c1F ZINC000307531684 352638540 /nfs/dbraw/zinc/63/85/40/352638540.db2.gz WFZZBANHRHHUJL-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM N#CCc1c([O-])cc(Br)cc1F ZINC000306317924 353003578 /nfs/dbraw/zinc/00/35/78/353003578.db2.gz ZPJCUKOCVVGYEB-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM N#CCc1cc(F)c([O-])cc1Br ZINC000306376142 359711706 /nfs/dbraw/zinc/71/17/06/359711706.db2.gz QYUXXMAALQQFIB-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM [O-]/N=C\c1ccc(Br)cc1 ZINC000100237463 384625545 /nfs/dbraw/zinc/62/55/45/384625545.db2.gz UIIZGAXKZZRCBN-UITAMQMPSA-N -1 1 200.035 2.257 10 30 BEEEMM COC(=O)c1cc([O-])c(C#N)c(C(F)(F)F)c1 ZINC000575391598 386962180 /nfs/dbraw/zinc/96/21/80/386962180.db2.gz BKFVPNSQHYSENJ-UHFFFAOYSA-N -1 1 245.156 2.069 10 30 BEEEMM COc1ccc(CC#N)c([O-])c1Br ZINC000217114884 344515767 /nfs/dbraw/zinc/51/57/67/344515767.db2.gz DLHAMRWXPZGSRG-UHFFFAOYSA-N -1 1 242.072 2.229 10 30 BEEEMM O=C(C=C[O-])c1ccc(Br)o1 ZINC000307927749 350049520 /nfs/dbraw/zinc/04/95/20/350049520.db2.gz KKULKECTCGPIFQ-ARJAWSKDSA-N -1 1 217.018 2.297 10 30 BEEEMM COc1ccc(Br)cc1C=N[O-] ZINC000252364431 350909960 /nfs/dbraw/zinc/90/99/60/350909960.db2.gz FOPPMJDZHLMQIP-UHFFFAOYSA-N -1 1 230.061 2.266 10 30 BEEEMM N#CCc1ccc(Br)c(F)c1[O-] ZINC000306823408 351130765 /nfs/dbraw/zinc/13/07/65/351130765.db2.gz PXBKWCFHGZRHCR-UHFFFAOYSA-N -1 1 230.036 2.360 10 30 BEEEMM O=C1c2cnccc2C([O-])=C1c1ccncc1 ZINC000584638139 358323367 /nfs/dbraw/zinc/32/33/67/358323367.db2.gz SLQRXDGSNDWNLJ-UHFFFAOYSA-N -1 1 224.219 2.099 10 30 BEEEMM C=C(c1n[n-]c(=S)s1)C(F)(F)F ZINC000306247366 359438855 /nfs/dbraw/zinc/43/88/55/359438855.db2.gz SMSQEOMVLNKRIU-UHFFFAOYSA-N -1 1 212.221 2.402 10 30 BEEEMM Cc1ccc(C)c(-c2nc[n-]c(=O)c2C#N)c1 ZINC000038417589 368326607 /nfs/dbraw/zinc/32/66/07/368326607.db2.gz NIFNJIPZIPVYRJ-UHFFFAOYSA-N -1 1 225.251 2.338 10 30 BEEEMM CCOc1cc2c(cc1/C=N/[O-])O[C@H](C)C2 ZINC000057324191 384940229 /nfs/dbraw/zinc/94/02/29/384940229.db2.gz IVJSJHXRGCWOBV-OREIZAMCSA-N -1 1 221.256 2.217 10 30 BEEEMM CCOC(=O)c1cc([O-])c(C#N)cc1C(F)F ZINC000575387720 386946674 /nfs/dbraw/zinc/94/66/74/386946674.db2.gz MHNPFXOJNWWJIY-UHFFFAOYSA-N -1 1 241.193 2.378 10 30 BEEEMM CCOC(=O)C1=C([O-])c2ccccc2NC(=O)C1 ZINC000100328385 170179301 /nfs/dbraw/zinc/17/93/01/170179301.db2.gz MGUIAQXPRHEMQG-UKTHLTGXSA-N -1 1 247.250 2.018 10 30 BEEEMM CCOC([O-])=C1CC(=O)Nc2ccccc2C1=O ZINC000100328385 170179303 /nfs/dbraw/zinc/17/93/03/170179303.db2.gz MGUIAQXPRHEMQG-UKTHLTGXSA-N -1 1 247.250 2.018 10 30 BEEEMM