smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2ccccc2c1C=NNc1ccccn1 ZINC000004421372 368546260 /nfs/dbraw/zinc/54/62/60/368546260.db2.gz SJAJMGQSQCLFSP-WOJGMQOQSA-N -1 3 263.300 3.386 40 30 CGEBHM [O-]/N=C(\c1ccc(Br)cc1)c1cccnc1 ZINC000100926474 370285509 /nfs/dbraw/zinc/28/55/09/370285509.db2.gz YLWYXBQTOOZIRJ-NTCAYCPXSA-N -1 3 277.121 3.071 40 30 CGEBHM Cc1cc(Cl)ccc1-c1ccc(C(=O)N[O-])o1 ZINC000226290152 393014280 /nfs/dbraw/zinc/01/42/80/393014280.db2.gz XLMBNZGXJCFZHP-UHFFFAOYSA-N -1 3 251.669 3.027 40 30 CGEBHM CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1[O-] ZINC000005070703 170063883 /nfs/dbraw/zinc/06/38/83/170063883.db2.gz KQCBWGOEINFAPB-ZDLGFXPLSA-N -1 3 266.304 3.105 40 30 CGEBHM CCCOc1c(Cl)cc(/C=N\[O-])cc1OCC ZINC000012732971 368624122 /nfs/dbraw/zinc/62/41/22/368624122.db2.gz ARPJAYRTWFVXMT-ZSOIEALJSA-N -1 3 257.717 3.336 40 30 CGEBHM CCOC(=O)c1ccc(/C=N/c2ccc([O-])cc2)cc1 ZINC000016687798 368719992 /nfs/dbraw/zinc/71/99/92/368719992.db2.gz YPUVISMASWAARH-GZTJUZNOSA-N -1 3 269.300 3.320 40 30 CGEBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000408743263 380023172 /nfs/dbraw/zinc/02/31/72/380023172.db2.gz ZSBDNGCSAYTXCQ-GYKGCMEESA-N -1 3 293.326 3.133 40 30 CGEBHM CCOP(=O)(OCC)/C(C#N)=N\[N-]c1cccc(F)c1 ZINC000006402385 170198780 /nfs/dbraw/zinc/19/87/80/170198780.db2.gz RMYIXFYPAXRFPR-VBKFSLOCSA-N -1 3 299.242 3.341 40 30 CGEBHM O=C(N[O-])c1sc2cc(Cl)ccc2c1Cl ZINC000226289890 279872551 /nfs/dbraw/zinc/87/25/51/279872551.db2.gz BSAKKUIVDMFFFT-UHFFFAOYSA-N -1 3 262.117 3.327 40 30 CGEBHM CCCc1cc(C(=O)OC/C(C)=N/[O-])c2ccccc2n1 ZINC000017312048 368730602 /nfs/dbraw/zinc/73/06/02/368730602.db2.gz VYSNNXAYFYKZAR-WOJGMQOQSA-N -1 3 286.331 3.194 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C/C=N\N=C/c1ccccc1[O-] ZINC000071164220 392188497 /nfs/dbraw/zinc/18/84/97/392188497.db2.gz WFEUZFKDNXQCNF-KEUMBMSFSA-N -1 3 295.298 3.419 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N\N=C\c1ccccc1O ZINC000005030480 170058415 /nfs/dbraw/zinc/05/84/15/170058415.db2.gz UZSNVMBNTIYVJG-WIBPKFNESA-N -1 3 274.707 3.204 40 30 CGEBHM CCOc1cc2c(cc1/C=N/c1ccccc1[O-])OCO2 ZINC000409103194 261137432 /nfs/dbraw/zinc/13/74/32/261137432.db2.gz XJXAKJFFYFPQDN-RQZCQDPDSA-N -1 3 285.299 3.270 40 30 CGEBHM C/C(=N\O)c1ccc2c(c1)/C(=N\[O-])c1ccccc1-2 ZINC000102024440 275730660 /nfs/dbraw/zinc/73/06/60/275730660.db2.gz NTBKDTVVDKHXEL-CEIRTLRLSA-N -1 3 252.273 3.092 40 30 CGEBHM [O-]c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 ZINC000059138222 262386670 /nfs/dbraw/zinc/38/66/70/262386670.db2.gz HRBZLEZOIWPJFH-LFIBNONCSA-N -1 3 256.305 3.336 40 30 CGEBHM CC(=O)N([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2 ZINC000001678213 368430470 /nfs/dbraw/zinc/43/04/70/368430470.db2.gz UAUQZGBNJDVZJI-UHFFFAOYSA-N -1 3 257.264 3.139 40 30 CGEBHM CN(C)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000016186301 368709094 /nfs/dbraw/zinc/70/90/94/368709094.db2.gz HESRPAIRQJNDQS-MHWRWJLKSA-N -1 3 285.303 3.117 40 30 CGEBHM Cc1ccc(-c2ccc(C(=O)N[O-])o2)c(Br)c1 ZINC000226290140 376349731 /nfs/dbraw/zinc/34/97/31/376349731.db2.gz PNMZFUVRPQOWFL-UHFFFAOYSA-N -1 3 296.120 3.137 40 30 CGEBHM COc1ccc(/C=N\[O-])cc1OCc1ccccc1C ZINC000011859985 397604184 /nfs/dbraw/zinc/60/41/84/397604184.db2.gz LNGVAHHPPQTPJB-YVLHZVERSA-N -1 3 271.316 3.391 40 30 CGEBHM [O-]c1ccc(Br)cc1/C=N/c1cccnc1 ZINC000003160199 368495416 /nfs/dbraw/zinc/49/54/16/368495416.db2.gz ATSIGWCQWOFHLX-VIZOYTHASA-N -1 3 277.121 3.300 40 30 CGEBHM [O-]c1ccc(Br)cc1/C=N/N=C\c1ccco1 ZINC000016919210 368722369 /nfs/dbraw/zinc/72/23/69/368722369.db2.gz GRIIXCQXBHLFGN-GOBHWCIESA-N -1 3 293.120 3.201 40 30 CGEBHM COc1cc(/C=N\[O-])ccc1OCc1cccc(F)c1 ZINC000100250293 370274885 /nfs/dbraw/zinc/27/48/85/370274885.db2.gz RWILEYPSQQLEAO-MFOYZWKCSA-N -1 3 275.279 3.221 40 30 CGEBHM COc1ccc(/C=N\[O-])cc1OCc1ccccc1 ZINC000100313701 370276143 /nfs/dbraw/zinc/27/61/43/370276143.db2.gz JQROGBWOMGLWJX-YBEGLDIGSA-N -1 3 257.289 3.082 40 30 CGEBHM O=C1C=CC(=CC=CC=Cc2ccc(O)cc2[O-])C(=O)C1 ZINC000104047044 370335812 /nfs/dbraw/zinc/33/58/12/370335812.db2.gz LCVZGTGLFCSBSA-AHRIBXHZSA-N -1 3 282.295 3.174 40 30 CGEBHM [O-]c1ccc(Br)cc1/C=N\N=C\c1ccco1 ZINC000104098813 370337309 /nfs/dbraw/zinc/33/73/09/370337309.db2.gz GRIIXCQXBHLFGN-UFSWOOAPSA-N -1 3 293.120 3.201 40 30 CGEBHM CC(C)(O)/C(=N\[O-])c1ccc(-c2ccccc2)cc1 ZINC000104335992 370344292 /nfs/dbraw/zinc/34/42/92/370344292.db2.gz UXZNUTVCVBZPCR-ICFOKQHNSA-N -1 3 255.317 3.303 40 30 CGEBHM C/C(=N\NC(=S)c1ccc(C)cc1)c1ccccc1[O-] ZINC000409014898 380026525 /nfs/dbraw/zinc/02/65/25/380026525.db2.gz QPTFIKVCZSFJLN-SFQUDFHCSA-N -1 3 284.384 3.390 40 30 CGEBHM CCCCc1sc(NN=C2CCCCC2)nc1[O-] ZINC000004753364 170011772 /nfs/dbraw/zinc/01/17/72/170011772.db2.gz GWBDZYUFBUEDBD-LLVKDONJSA-N -1 3 267.398 3.084 40 30 CGEBHM [O-]c1ccc(/C=N/c2ccc(Br)cn2)c(O)c1 ZINC000005799235 170141491 /nfs/dbraw/zinc/14/14/91/170141491.db2.gz XAMSALBSNSTPCH-MKMNVTDBSA-N -1 3 293.120 3.006 40 30 CGEBHM [O-]c1cc(O)ccc1/C=N/c1ccc(Br)cn1 ZINC000005799235 170141492 /nfs/dbraw/zinc/14/14/92/170141492.db2.gz XAMSALBSNSTPCH-MKMNVTDBSA-N -1 3 293.120 3.006 40 30 CGEBHM NC(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000000297519 368335836 /nfs/dbraw/zinc/33/58/36/368335836.db2.gz ACZOPDXPANCKJA-RGVLZGJSSA-N -1 3 290.322 3.395 40 30 CGEBHM CCC(C)(C)/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/[O-] ZINC000104306847 370342925 /nfs/dbraw/zinc/34/29/25/370342925.db2.gz SJXCKFYUPNKRCI-UBKPWBPPSA-N -1 3 295.223 3.499 40 30 CGEBHM CCCCc1c(C)nc(N=NC(C)CC)[n-]c1=O ZINC000008742077 170353574 /nfs/dbraw/zinc/35/35/74/170353574.db2.gz GTVFUFOXJFCOJC-CXUHLZMHSA-N -1 3 250.346 3.031 40 30 CGEBHM COc1cc(/C=N\[O-])cc(Cl)c1OCc1cccnc1 ZINC000216845600 262341436 /nfs/dbraw/zinc/34/14/36/262341436.db2.gz GQJRKIPSKYHNCL-IUXPMGMMSA-N -1 3 292.722 3.131 40 30 CGEBHM [O-]c1ccccc1/C=N\N=C\c1ccccc1Cl ZINC000016919549 368722317 /nfs/dbraw/zinc/72/23/17/368722317.db2.gz ICABSMKUDLEVCA-IPPJXQLGSA-N -1 3 258.708 3.499 40 30 CGEBHM Nc1cc2c(cc1Br)-c1ccccc1/C2=N\[O-] ZINC000102848131 370312216 /nfs/dbraw/zinc/31/22/16/370312216.db2.gz PIQPJULZHQBVRW-DTQAZKPQSA-N -1 3 289.132 3.238 40 30 CGEBHM CC(Cl)=CC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000104233966 370341307 /nfs/dbraw/zinc/34/13/07/370341307.db2.gz JYENZIPBDCEVFP-HJWRWDBZSA-N -1 3 276.723 3.212 40 30 CGEBHM O=C1c2ccccc2S/C1=C/c1ccc(O)cc1[O-] ZINC000408718491 380021150 /nfs/dbraw/zinc/02/11/50/380021150.db2.gz ZRPDQZITJSNPEN-VGOFMYFVSA-N -1 3 270.309 3.427 40 30 CGEBHM [O-]c1ccccc1C=NN1CC(c2ccccc2)=NC1=S ZINC000006210997 170183027 /nfs/dbraw/zinc/18/30/27/170183027.db2.gz DVBDNLSSVSRFAD-LICLKQGHSA-N -1 3 295.367 3.427 40 30 CGEBHM C/C(=N\[O-])c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000022115885 171353408 /nfs/dbraw/zinc/35/34/08/171353408.db2.gz YBPJMJLZDVSKSD-OQLLNIDSSA-N -1 3 250.298 3.232 40 30 CGEBHM CC1(C)CC(/N=C/c2ccccc2[O-])CC(C)(C)N1O ZINC000017046981 368727042 /nfs/dbraw/zinc/72/70/42/368727042.db2.gz VQAWNNNMWXYQLZ-GZTJUZNOSA-N -1 3 276.380 3.222 40 30 CGEBHM [O-]/N=C1/c2ccccc2N=C1c1c[nH]c2ccccc12 ZINC000104080341 370337274 /nfs/dbraw/zinc/33/72/74/370337274.db2.gz XAAWBVZEDORGKZ-MNDPQUGUSA-N -1 3 261.284 3.481 40 30 CGEBHM C[C@H]1CCc2c(sc([N-]C(=O)C(F)(F)F)c2C#N)C1 ZINC000001959624 391913565 /nfs/dbraw/zinc/91/35/65/391913565.db2.gz FASGPAALCPHVDQ-LURJTMIESA-N -1 3 288.294 3.245 40 30 CGEBHM Cc1nc2ccccc2nc1COc1ccc(/C=N/[O-])cc1 ZINC000016265297 282087052 /nfs/dbraw/zinc/08/70/52/282087052.db2.gz DZNNTDNKMWCHOM-VCHYOVAHSA-N -1 3 293.326 3.325 40 30 CGEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccc(F)cc1 ZINC000256051002 346398726 /nfs/dbraw/zinc/39/87/26/346398726.db2.gz HIHQQZROGGNART-NVMNQCDNSA-N -1 3 287.290 3.470 40 30 CGEBHM Cc1ccc(NC(=S)N/N=C/c2ccccc2[O-])cc1 ZINC000000498377 368380207 /nfs/dbraw/zinc/38/02/07/368380207.db2.gz OVHMKBPLRDYIKQ-MHWRWJLKSA-N -1 3 285.372 3.021 40 30 CGEBHM O=C1C=CC(=CC=CC=Cc2ccc(O)cc2[O-])C(=O)C1 ZINC000104047051 370335580 /nfs/dbraw/zinc/33/55/80/370335580.db2.gz LCVZGTGLFCSBSA-IYELIZCISA-N -1 3 282.295 3.174 40 30 CGEBHM O=S([O-])/C(=N\c1ccccc1)Nc1ccccc1 ZINC000001757621 368437929 /nfs/dbraw/zinc/43/79/29/368437929.db2.gz LCRSTTZKQRWKER-UHFFFAOYSA-N -1 3 260.318 3.008 40 30 CGEBHM COc1cc(C(=O)/C=C\c2ccccc2O)ccc1[O-] ZINC000017147694 368728052 /nfs/dbraw/zinc/72/80/52/368728052.db2.gz OXGAITGZSZZRGR-VURMDHGXSA-N -1 3 270.284 3.003 40 30 CGEBHM O=C1C=CC(=CC=CC=Cc2ccc(O)cc2[O-])C(=O)C1 ZINC000104047041 370335488 /nfs/dbraw/zinc/33/54/88/370335488.db2.gz LCVZGTGLFCSBSA-VRKNDVPDSA-N -1 3 282.295 3.174 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C/C=N/N=C\c1ccccc1[O-] ZINC000071164221 176046942 /nfs/dbraw/zinc/04/69/42/176046942.db2.gz WFEUZFKDNXQCNF-MIMQWMONSA-N -1 3 295.298 3.419 40 30 CGEBHM [O-]c1ccccc1/C=N/c1nonc1-c1ccccc1 ZINC000005490373 326815779 /nfs/dbraw/zinc/81/57/79/326815779.db2.gz SBDRHCSZJMNLKO-MHWRWJLKSA-N -1 3 265.272 3.193 40 30 CGEBHM [O-]c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000016672850 368719815 /nfs/dbraw/zinc/71/98/15/368719815.db2.gz MKWMJLJVBCWMHC-DHDCSXOGSA-N -1 3 269.329 3.448 40 30 CGEBHM C=CCOc1c(CC=C)cc(/C=N/[O-])cc1OCC ZINC000409067647 380026451 /nfs/dbraw/zinc/02/64/51/380026451.db2.gz QJPKSCNPIVLCEV-LFIBNONCSA-N -1 3 261.321 3.187 40 30 CGEBHM O=C1[N-]/C(=N\N=C2CCCCC2)S[C@@H]1c1ccccc1 ZINC000009189507 296354251 /nfs/dbraw/zinc/35/42/51/296354251.db2.gz JEZROQYAFUWCFZ-CYBMUJFWSA-N -1 3 287.388 3.267 40 30 CGEBHM COc1ccc(/C=N/c2nc3ccccc3n2C)c([O-])c1 ZINC000100565531 392267661 /nfs/dbraw/zinc/26/76/61/392267661.db2.gz DXMLMIBFHMSDRM-LICLKQGHSA-N -1 3 281.315 3.038 40 30 CGEBHM CC(C)(O)/C(=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000017285244 368730265 /nfs/dbraw/zinc/73/02/65/368730265.db2.gz UXZNUTVCVBZPCR-BMRADRMJSA-N -1 3 255.317 3.303 40 30 CGEBHM O=[N+]([O-])c1ccccc1S/N=C\c1ccccc1[O-] ZINC000104156543 370339219 /nfs/dbraw/zinc/33/92/19/370339219.db2.gz SYZQVCTZKHWQJS-ZROIWOOFSA-N -1 3 274.301 3.427 40 30 CGEBHM Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc([O-])cc1 ZINC000409093945 380026246 /nfs/dbraw/zinc/02/62/46/380026246.db2.gz BWSQQSXSABYISC-CPNJWEJPSA-N -1 3 296.370 3.288 40 30 CGEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccccc1F ZINC000256052300 346399559 /nfs/dbraw/zinc/39/95/59/346399559.db2.gz MUEHYUIDCVDYAR-NVMNQCDNSA-N -1 3 287.290 3.470 40 30 CGEBHM C/C(=N\O)c1ccc2c(c1)/C(=N/[O-])c1ccccc1-2 ZINC000018183188 368742077 /nfs/dbraw/zinc/74/20/77/368742077.db2.gz NTBKDTVVDKHXEL-HXWFAXSVSA-N -1 3 252.273 3.092 40 30 CGEBHM CCOc1ccc(/N=C\c2ccc(O)cc2)c([O-])c1 ZINC000104109004 370336850 /nfs/dbraw/zinc/33/68/50/370336850.db2.gz ICJRXGTWAJBJEL-YBEGLDIGSA-N -1 3 257.289 3.247 40 30 CGEBHM O=C1[C@H](c2ccc(Cl)cc2Cl)[C@H]2CC=C[C@@H]2N1[O-] ZINC000004962596 285005764 /nfs/dbraw/zinc/00/57/64/285005764.db2.gz BSIAOHWBQSQEDP-ZMLRMANQSA-N -1 3 284.142 3.253 40 30 CGEBHM COc1cc(C(=O)/C=C/c2ccccc2O)ccc1[O-] ZINC000004683181 368556527 /nfs/dbraw/zinc/55/65/27/368556527.db2.gz OXGAITGZSZZRGR-SOFGYWHQSA-N -1 3 270.284 3.003 40 30 CGEBHM CCOc1ccccc1/C=N\N=C/c1ccccc1[O-] ZINC000016919532 368722765 /nfs/dbraw/zinc/72/27/65/368722765.db2.gz BSDWKECUMMWPFC-WHYMJUELSA-N -1 3 268.316 3.244 40 30 CGEBHM CC(=O)Nc1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000100207587 370274089 /nfs/dbraw/zinc/27/40/89/370274089.db2.gz OKBVVJYMRKKEKE-YBEGLDIGSA-N -1 3 254.289 3.101 40 30 CGEBHM Cc1ccc(C)c(NN=C2C(=O)[N-]c3c2cccc3F)c1 ZINC000223760144 376262916 /nfs/dbraw/zinc/26/29/16/376262916.db2.gz FHPPIACQZKKNTG-UHFFFAOYSA-N -1 3 283.306 3.211 40 30 CGEBHM C=CCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000408913129 380022281 /nfs/dbraw/zinc/02/22/81/380022281.db2.gz SSEQCOSHQRKMGB-BOPFTXTBSA-N -1 3 297.314 3.475 40 30 CGEBHM CCOc1ccccc1/C=N\N=C\c1ccccc1[O-] ZINC000005030449 170058102 /nfs/dbraw/zinc/05/81/02/170058102.db2.gz BSDWKECUMMWPFC-HMQSQOOHSA-N -1 3 268.316 3.244 40 30 CGEBHM CCN(/N=C/c1ccc(O)cc1[O-])c1ccc(C)cc1 ZINC000007014862 170262235 /nfs/dbraw/zinc/26/22/35/170262235.db2.gz SZUWWFGSUVVOKG-GZTJUZNOSA-N -1 3 270.332 3.267 40 30 CGEBHM CC(=O)/C(=C/c1ccccc1[O-])C(=O)Nc1ccccc1C ZINC000008653085 170343934 /nfs/dbraw/zinc/34/39/34/170343934.db2.gz OICCOCINNFRHHF-PTNGSMBKSA-N -1 3 295.338 3.312 40 30 CGEBHM C/C(=N/[O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000102874906 517309152 /nfs/dbraw/zinc/30/91/52/517309152.db2.gz HLGPTVACOOFNMW-SXGWCWSVSA-N -1 3 268.272 3.364 40 30 CGEBHM Cc1ccc(C)c(NC(=O)COc2ccc(/C=N\[O-])cc2)c1 ZINC000008369955 344874087 /nfs/dbraw/zinc/87/40/87/344874087.db2.gz LDRRDXDNAUCCRW-ZDLGFXPLSA-N -1 3 298.342 3.129 40 30 CGEBHM N#Cc1c(N)c(C#N)c(-c2ccc([O-])cc2)c2c1CCCC2 ZINC000000029116 283076887 /nfs/dbraw/zinc/07/68/87/283076887.db2.gz QSNQOVVRCSWLNX-UHFFFAOYSA-N -1 3 289.338 3.264 40 30 CGEBHM O=C(N[O-])c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000226290234 284014765 /nfs/dbraw/zinc/01/47/65/284014765.db2.gz QKVYMSYNCJRDOG-UHFFFAOYSA-N -1 3 272.087 3.372 40 30 CGEBHM COc1cccc(/C=N/c2c(C)cccc2[O-])c1O ZINC000000224214 368318877 /nfs/dbraw/zinc/31/88/77/368318877.db2.gz DOGZFHDKHIQOET-CXUHLZMHSA-N -1 3 257.289 3.165 40 30 CGEBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1ccccc1 ZINC000100926490 370285521 /nfs/dbraw/zinc/28/55/21/370285521.db2.gz IJTQKMDZQMDSRZ-LDADJPATSA-N -1 3 292.342 3.332 40 30 CGEBHM O=[N+]([O-])c1cccc(S/N=C\c2ccccc2[O-])c1 ZINC000104156552 370338876 /nfs/dbraw/zinc/33/88/76/370338876.db2.gz ZRCQVVMXGMBXAK-ZROIWOOFSA-N -1 3 274.301 3.427 40 30 CGEBHM Cc1ccc(Cl)cc1-c1ccc(C(=O)N[O-])o1 ZINC000226290179 376350074 /nfs/dbraw/zinc/35/00/74/376350074.db2.gz ZGKLQXXZZQKCDX-UHFFFAOYSA-N -1 3 251.669 3.027 40 30 CGEBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000408743279 380023022 /nfs/dbraw/zinc/02/30/22/380023022.db2.gz ZSBDNGCSAYTXCQ-YCPFAOKUSA-N -1 3 293.326 3.133 40 30 CGEBHM COc1ccc(/C=N\[O-])cc1OCc1cccc(F)c1 ZINC000216802907 392992229 /nfs/dbraw/zinc/99/22/29/392992229.db2.gz WHZNMIQKFOYHHY-MFOYZWKCSA-N -1 3 275.279 3.221 40 30 CGEBHM CCN(CC)c1ccc(C=[NH+][N-]c2ccccn2)c([O-])c1 ZINC000006246413 170185141 /nfs/dbraw/zinc/18/51/41/170185141.db2.gz PWLNHUJUYFZKKZ-LDADJPATSA-N -1 3 284.363 3.079 40 30 CGEBHM C=CCn1c(SC(C)C)nnc1-c1ccccc1[O-] ZINC000027532726 368873102 /nfs/dbraw/zinc/87/31/02/368873102.db2.gz XROWDNXTPLGSGT-UHFFFAOYSA-N -1 3 275.377 3.337 40 30 CGEBHM C/C(=N\NCc1ccccc1Cl)c1ccc(O)cc1[O-] ZINC000408710663 380019465 /nfs/dbraw/zinc/01/94/65/380019465.db2.gz UCSCUCWZVUIWFR-VCHYOVAHSA-N -1 3 290.750 3.265 40 30 CGEBHM O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1[O-] ZINC000409084660 380026581 /nfs/dbraw/zinc/02/65/81/380026581.db2.gz PYPOKIXZZBVVAQ-LCYFTJDESA-N -1 3 299.713 3.390 40 30 CGEBHM Cc1ccc(NC(=O)N([O-])[C@@H]2CCCC[C@@H]2C#N)cc1 ZINC000004809104 170020544 /nfs/dbraw/zinc/02/05/44/170020544.db2.gz URHMCTZJVWHQPV-TZMCWYRMSA-N -1 3 273.336 3.301 40 30 CGEBHM [O-]c1ccc(Br)cc1/C=N\N=C/c1ccco1 ZINC000008637388 170343537 /nfs/dbraw/zinc/34/35/37/170343537.db2.gz GRIIXCQXBHLFGN-UOUVAZQYSA-N -1 3 293.120 3.201 40 30 CGEBHM [O-]c1ccc(Cl)cc1N=Nc1c(O)ccc2ccccc21 ZINC000100796803 185725737 /nfs/dbraw/zinc/72/57/37/185725737.db2.gz HVAZWHBUILNNGV-KNTRCKAVSA-N -1 3 298.729 3.458 40 30 CGEBHM C(=Nc1n[n-]c(N=Cc2ccccc2)n1)c1ccccc1 ZINC000018085068 368737489 /nfs/dbraw/zinc/73/74/89/368737489.db2.gz DJVVLEXQKXKHAZ-JYFOCSDGSA-N -1 3 275.315 3.306 40 30 CGEBHM CC(Cl)=CC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000104233961 370341351 /nfs/dbraw/zinc/34/13/51/370341351.db2.gz JYENZIPBDCEVFP-CMDGGOBGSA-N -1 3 276.723 3.212 40 30 CGEBHM O=C1[N-]/C(=N\N=C2CCCCC2)S[C@H]1c1ccccc1 ZINC000009189508 170365902 /nfs/dbraw/zinc/36/59/02/170365902.db2.gz JEZROQYAFUWCFZ-ZDUSSCGKSA-N -1 3 287.388 3.267 40 30 CGEBHM CCOc1cc2c(cc1/C=N\c1ccc([O-])cc1)OCO2 ZINC000409102464 261136501 /nfs/dbraw/zinc/13/65/01/261136501.db2.gz ABLOZPNDFFBFEK-MFOYZWKCSA-N -1 3 285.299 3.270 40 30 CGEBHM S=c1sc2c(n1-c1ccccc1)NC=N[C@H]2[S-] ZINC000017217287 368729576 /nfs/dbraw/zinc/72/95/76/368729576.db2.gz VNNUNZJDZBXRHC-JTQLQIEISA-N -1 3 279.415 3.460 40 30 CGEBHM CCc1ccc(NN=C2C(=O)[N-]c3c2cccc3F)cc1 ZINC000223759880 376263089 /nfs/dbraw/zinc/26/30/89/376263089.db2.gz BUXSJPPRAPVYJZ-UHFFFAOYSA-N -1 3 283.306 3.156 40 30 CGEBHM NC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1[O-] ZINC000409062412 380026738 /nfs/dbraw/zinc/02/67/38/380026738.db2.gz UJPSGWWVMPHHAK-RGVLZGJSSA-N -1 3 290.322 3.395 40 30 CGEBHM COc1cc(/C=N\[O-])ccc1OCc1ccccc1C ZINC000011896951 397604165 /nfs/dbraw/zinc/60/41/65/397604165.db2.gz QGSBJZMNHZPBGR-YVLHZVERSA-N -1 3 271.316 3.391 40 30 CGEBHM [O-]c1ccc(-c2nnc(/N=C/c3ccccc3)o2)cc1 ZINC000408718143 260028066 /nfs/dbraw/zinc/02/80/66/260028066.db2.gz MHMUDDKNBDKWJR-MHWRWJLKSA-N -1 3 265.272 3.193 40 30 CGEBHM Cc1ccccc1NN=C1C(=O)[N-]c2c1cc(F)cc2F ZINC000223751076 376262754 /nfs/dbraw/zinc/26/27/54/376262754.db2.gz WFARGFIEALVQBS-UHFFFAOYSA-N -1 3 287.269 3.042 40 30 CGEBHM C=CCN1C(=O)S/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000409108899 380028094 /nfs/dbraw/zinc/02/80/94/380028094.db2.gz ZFZMVACDJGUIKO-YRNVUSSQSA-N -1 3 295.747 3.268 40 30 CGEBHM FC(F)(F)c1nnc(N=Cc2ccc(Cl)cc2)[n-]1 ZINC000004292545 391920650 /nfs/dbraw/zinc/92/06/50/391920650.db2.gz YYTQATLHFJQNSC-PJQLUOCWSA-N -1 3 274.633 3.228 40 30 CGEBHM FC(F)(F)c1nc(N=Cc2ccc(Cl)cc2)n[n-]1 ZINC000004292545 391920656 /nfs/dbraw/zinc/92/06/56/391920656.db2.gz YYTQATLHFJQNSC-PJQLUOCWSA-N -1 3 274.633 3.228 40 30 CGEBHM FC(F)(F)c1n[n-]c(N=Cc2ccc(Cl)cc2)n1 ZINC000004292545 391920662 /nfs/dbraw/zinc/92/06/62/391920662.db2.gz YYTQATLHFJQNSC-PJQLUOCWSA-N -1 3 274.633 3.228 40 30 CGEBHM CCCOc1ccc(/C(=N/O)c2ccccc2)c([O-])c1 ZINC000005431551 170098579 /nfs/dbraw/zinc/09/85/79/170098579.db2.gz JKYKTRAKEYLIHX-WUKNDPDISA-N -1 3 271.316 3.408 40 30 CGEBHM CCCOc1ccc(/C(=N/[O-])c2ccccc2)c(O)c1 ZINC000005431551 170098580 /nfs/dbraw/zinc/09/85/80/170098580.db2.gz JKYKTRAKEYLIHX-WUKNDPDISA-N -1 3 271.316 3.408 40 30 CGEBHM N#CCOc1ccccc1/C=N/c1ccccc1[O-] ZINC000002766245 526476636 /nfs/dbraw/zinc/47/66/36/526476636.db2.gz SNMMNVNHFGDTOD-GZTJUZNOSA-N -1 3 252.273 3.045 40 30 CGEBHM CCOc1ccccc1/C=N/N=C/c1ccccc1[O-] ZINC000001709441 368433908 /nfs/dbraw/zinc/43/39/08/368433908.db2.gz BSDWKECUMMWPFC-JYFOCSDGSA-N -1 3 268.316 3.244 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N/N=C\c1ccccc1O ZINC000016919715 368722335 /nfs/dbraw/zinc/72/23/35/368722335.db2.gz UZSNVMBNTIYVJG-VAQFQWRASA-N -1 3 274.707 3.204 40 30 CGEBHM Cc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)c(C)c1 ZINC000102920745 370314364 /nfs/dbraw/zinc/31/43/64/370314364.db2.gz DPEUZSMQOMEABG-MHWRWJLKSA-N -1 3 292.338 3.434 40 30 CGEBHM CCCCCCCNC(=S)N/N=C\c1ccccc1[O-] ZINC000104377985 370344195 /nfs/dbraw/zinc/34/41/95/370344195.db2.gz HXVDEWVFBWGMCD-ATVHPVEESA-N -1 3 293.436 3.161 40 30 CGEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000408629911 380019516 /nfs/dbraw/zinc/01/95/16/380019516.db2.gz KHAXBUAGNGZHIX-UHFFFAOYSA-N -1 3 289.356 3.052 40 30 CGEBHM O=C1c2ccccc2C(=O)C1=C1C=Cc2ccc([O-])cc2N1 ZINC000004235736 285019499 /nfs/dbraw/zinc/01/94/99/285019499.db2.gz GBYYEVSWHQRYFI-UHFFFAOYSA-N -1 3 289.290 3.164 40 30 CGEBHM [O-]c1ccccc1C=NNc1ccc(O)c2ncccc12 ZINC000005583525 170116331 /nfs/dbraw/zinc/11/63/31/170116331.db2.gz BBUAEFKKZGZGIO-ZDLGFXPLSA-N -1 3 279.299 3.092 40 30 CGEBHM [O-]/N=C\c1ccc(OCc2cccnc2)c(Cl)c1 ZINC000216844516 227936862 /nfs/dbraw/zinc/93/68/62/227936862.db2.gz BDVSWMXQXSMVIS-PXNMLYILSA-N -1 3 262.696 3.122 40 30 CGEBHM CCCOc1ccc(/C=N/[O-])cc1Br ZINC000011994225 528642053 /nfs/dbraw/zinc/64/20/53/528642053.db2.gz VAPMCUJVJHZKOY-KPKJPENVSA-N -1 3 258.115 3.046 40 30 CGEBHM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccccc1 ZINC000104238117 185940070 /nfs/dbraw/zinc/94/00/70/185940070.db2.gz MJEQZGUYSNGRPW-ZROIWOOFSA-N -1 3 298.729 3.471 40 30 CGEBHM [O-]/N=C1\c2ccccc2N=C1c1c[nH]c2ccccc12 ZINC000104080338 283712074 /nfs/dbraw/zinc/71/20/74/283712074.db2.gz XAAWBVZEDORGKZ-KNTRCKAVSA-N -1 3 261.284 3.481 40 30 CGEBHM CCOc1ccc(/N=C\c2ccc3c(c2)OCO3)c([O-])c1 ZINC000100344926 370277269 /nfs/dbraw/zinc/27/72/69/370277269.db2.gz AHXGAMCZONKGBI-MFOYZWKCSA-N -1 3 285.299 3.270 40 30 CGEBHM COc1ccc(/C=N\c2ccccc2[O-])cc1OC ZINC000103816476 370333058 /nfs/dbraw/zinc/33/30/58/370333058.db2.gz CPOKOAWVSUHOCZ-YBEGLDIGSA-N -1 3 257.289 3.160 40 30 CGEBHM Nc1cc2c(cc1Br)-c1ccccc1/C2=N/[O-] ZINC000017420363 541853257 /nfs/dbraw/zinc/85/32/57/541853257.db2.gz PIQPJULZHQBVRW-SSZFMOIBSA-N -1 3 289.132 3.238 40 30 CGEBHM Cc1cc(NN=Cc2ccc(O)cc2[O-])c2ccccc2n1 ZINC000005006931 170054262 /nfs/dbraw/zinc/05/42/62/170054262.db2.gz GLIVMCXADCEBOE-VCHYOVAHSA-N -1 3 293.326 3.400 40 30 CGEBHM C=CCc1cccc(CN=Nc2ccccc2[N+](=O)[O-])c1[O-] ZINC000004401922 368546345 /nfs/dbraw/zinc/54/63/45/368546345.db2.gz PRBJRUVKDHHKGA-GZTJUZNOSA-N -1 3 297.314 3.475 40 30 CGEBHM N#CC=C([O-])c1cc(Cl)cc(OC(F)(F)F)c1 ZINC000097446544 370242536 /nfs/dbraw/zinc/24/25/36/370242536.db2.gz NBGQJHRBRSVANS-UHFFFAOYSA-N -1 3 263.602 3.335 40 30 CGEBHM CCOC(=O)c1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000100199512 370273713 /nfs/dbraw/zinc/27/37/13/370273713.db2.gz LFPLHVSNSZORMO-BOPFTXTBSA-N -1 3 269.300 3.320 40 30 CGEBHM CCOc1ccc(/N=C\c2ccc(NC(C)=O)cc2)c([O-])c1 ZINC000104108990 370337124 /nfs/dbraw/zinc/33/71/24/370337124.db2.gz OUFAIQIZLIEULE-WQRHYEAKSA-N -1 3 298.342 3.500 40 30 CGEBHM Cc1ccc(NN=C2C(=O)[N-]c3c2cccc3F)cc1C ZINC000223759785 376262299 /nfs/dbraw/zinc/26/22/99/376262299.db2.gz PFVPIRZQZHWQRF-UHFFFAOYSA-N -1 3 283.306 3.211 40 30 CGEBHM [O-]c1ccccc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408848661 380023089 /nfs/dbraw/zinc/02/30/89/380023089.db2.gz SCOZFEAHGHJYIC-WJDWOHSUSA-N -1 3 256.305 3.336 40 30 CGEBHM Cc1sc([N-]C(=S)NC(=O)C(C)(C)C)c(C#N)c1C ZINC000009140957 368575494 /nfs/dbraw/zinc/57/54/94/368575494.db2.gz OWUYEYNADXUTHE-UHFFFAOYSA-N -1 3 295.433 3.096 40 30 CGEBHM [O-]c1cccc(/N=C\c2ccc(N3CCCC3)o2)c1 ZINC000408851348 380023299 /nfs/dbraw/zinc/02/32/99/380023299.db2.gz BTECPOQHPMXFPR-WJDWOHSUSA-N -1 3 256.305 3.336 40 30 CGEBHM COc1cc(/C=N\[O-])ccc1OCc1ccc(F)cc1 ZINC000100250284 533483900 /nfs/dbraw/zinc/48/39/00/533483900.db2.gz INYUAFBGJOBIJN-MFOYZWKCSA-N -1 3 275.279 3.221 40 30 CGEBHM CCOc1ccc(/N=C/c2ccc3c(c2)OCO3)c([O-])c1 ZINC000018140398 170743858 /nfs/dbraw/zinc/74/38/58/170743858.db2.gz AHXGAMCZONKGBI-RQZCQDPDSA-N -1 3 285.299 3.270 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C\C=N\N=C/c1ccccc1[O-] ZINC000016919756 230371787 /nfs/dbraw/zinc/37/17/87/230371787.db2.gz WFEUZFKDNXQCNF-POXHTZFPSA-N -1 3 295.298 3.419 40 30 CGEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2)c(C)c1 ZINC000008369154 344874266 /nfs/dbraw/zinc/87/42/66/344874266.db2.gz BUSUTGAFCFSCAM-ZDLGFXPLSA-N -1 3 298.342 3.129 40 30 CGEBHM COc1ccc(/C=N\[O-])cc1OCc1ccc(C)cc1 ZINC000011860276 368598637 /nfs/dbraw/zinc/59/86/37/368598637.db2.gz RWWIHTGYPWBPKR-YVLHZVERSA-N -1 3 271.316 3.391 40 30 CGEBHM CCOC(=O)Nc1ccc2c(c1)/C(=N/[O-])c1ccccc1-2 ZINC000017020174 368726268 /nfs/dbraw/zinc/72/62/68/368726268.db2.gz BHTZDPAYXHVYJY-OBGWFSINSA-N -1 3 282.299 3.462 40 30 CGEBHM CCC(=O)Nc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000016609912 368717320 /nfs/dbraw/zinc/71/73/20/368717320.db2.gz FMWUPPUMUJXZQN-GZTJUZNOSA-N -1 3 268.316 3.491 40 30 CGEBHM CCOc1cc(/C=N\[O-])ccc1OCc1ccccc1 ZINC000101618701 370293463 /nfs/dbraw/zinc/29/34/63/370293463.db2.gz TVVQTPSJGOWDKY-BOPFTXTBSA-N -1 3 271.316 3.472 40 30 CGEBHM Cc1c(Cl)cccc1-c1ccc(C(=O)N[O-])o1 ZINC000226290163 393014263 /nfs/dbraw/zinc/01/42/63/393014263.db2.gz AGTWQHPPEOLDTL-UHFFFAOYSA-N -1 3 251.669 3.027 40 30 CGEBHM [O-]c1ccccc1/C=N/N=C\CCc1ccccc1 ZINC000008637428 170343686 /nfs/dbraw/zinc/34/36/86/170343686.db2.gz MZTZFSDMDKIZDC-BQWARBPISA-N -1 3 252.317 3.430 40 30 CGEBHM CC(=O)/C(=C\c1ccccc1[O-])C(=O)Nc1ccccc1C ZINC000001624108 368425139 /nfs/dbraw/zinc/42/51/39/368425139.db2.gz OICCOCINNFRHHF-RVDMUPIBSA-N -1 3 295.338 3.312 40 30 CGEBHM CCC(C)(C)/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\[O-] ZINC000017249182 368730089 /nfs/dbraw/zinc/73/00/89/368730089.db2.gz SJXCKFYUPNKRCI-FMQZQXMHSA-N -1 3 295.223 3.499 40 30 CGEBHM N#CCCN(CCC#N)Cc1c([O-])ccc2ccccc21 ZINC000028774202 368889206 /nfs/dbraw/zinc/88/92/06/368889206.db2.gz SNOGRGOFZKIKHI-UHFFFAOYSA-N -1 3 279.343 3.175 40 30 CGEBHM CC[C@H](C)Oc1c(Cl)cc(C=N[O-])cc1OC ZINC000409384295 380029593 /nfs/dbraw/zinc/02/95/93/380029593.db2.gz CNZARSZXZHKOSK-QMMMGPOBSA-N -1 3 257.717 3.334 40 30 CGEBHM [O-]c1cc(O)ccc1/C=N\c1cccc2cccnc21 ZINC000104955847 186035078 /nfs/dbraw/zinc/03/50/78/186035078.db2.gz RCLGTHAEYIXCGV-ZDLGFXPLSA-N -1 3 264.284 3.397 40 30 CGEBHM [O-]c1ccc(/C=N/c2cccc3cccnc32)c(O)c1 ZINC000104955852 186035452 /nfs/dbraw/zinc/03/54/52/186035452.db2.gz RCLGTHAEYIXCGV-VCHYOVAHSA-N -1 3 264.284 3.397 40 30 CGEBHM [O-]c1cc(O)ccc1/C=N/c1cccc2cccnc21 ZINC000104955852 186035453 /nfs/dbraw/zinc/03/54/53/186035453.db2.gz RCLGTHAEYIXCGV-VCHYOVAHSA-N -1 3 264.284 3.397 40 30 CGEBHM COc1ccc(/C=N/c2ccc([O-])cc2)c(OC)c1 ZINC000000061689 368280369 /nfs/dbraw/zinc/28/03/69/368280369.db2.gz FTQZBEZPTULXSW-MHWRWJLKSA-N -1 3 257.289 3.160 40 30 CGEBHM O=[N+]([O-])c1cccc(S/N=C/c2ccccc2[O-])c1 ZINC000017021630 368726196 /nfs/dbraw/zinc/72/61/96/368726196.db2.gz ZRCQVVMXGMBXAK-NTEUORMPSA-N -1 3 274.301 3.427 40 30 CGEBHM [O-]c1ccccc1/C=N\N=C/CCc1ccccc1 ZINC000016919637 368722180 /nfs/dbraw/zinc/72/21/80/368722180.db2.gz MZTZFSDMDKIZDC-MZGHLJKDSA-N -1 3 252.317 3.430 40 30 CGEBHM CC(=O)N1CCc2cccc(C/C(=N/[O-])c3ccccc3)c21 ZINC000016951753 368722562 /nfs/dbraw/zinc/72/25/62/368722562.db2.gz YWVSYDUESFOTDX-ZPHPHTNESA-N -1 3 294.354 3.017 40 30 CGEBHM N#CC=C([O-])c1cc(Cl)cc(Br)c1 ZINC000098210940 370268787 /nfs/dbraw/zinc/26/87/87/370268787.db2.gz JSPYWJRAAOYUSZ-UHFFFAOYSA-N -1 3 258.502 3.199 40 30 CGEBHM C=CCOc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000096510831 392257443 /nfs/dbraw/zinc/25/74/43/392257443.db2.gz ANDZIYLHIFZHRP-UHFFFAOYSA-N -1 3 252.653 3.349 40 30 CGEBHM COc1cc(/C=N/[O-])cc(Cl)c1OCC(C)C ZINC000072209146 397639979 /nfs/dbraw/zinc/63/99/79/397639979.db2.gz CGAAXGIRVTUCOG-MKMNVTDBSA-N -1 3 257.717 3.192 40 30 CGEBHM [O-]/N=C(\Cl)c1c[nH]c2c1cccc2Br ZINC000228913690 329347965 /nfs/dbraw/zinc/34/79/65/329347965.db2.gz IIIZLZOTLVSBRM-LCYFTJDESA-N -1 3 273.517 3.305 40 30 CGEBHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccco1 ZINC000004901504 368557941 /nfs/dbraw/zinc/55/79/41/368557941.db2.gz ZGDIYXOCNAPKFU-OAHLLOKOSA-N -1 3 297.310 3.077 40 30 CGEBHM Nc1ccc2c(c1)/C(=N/[O-])c1cc(Br)ccc1-2 ZINC000104081806 283668201 /nfs/dbraw/zinc/66/82/01/283668201.db2.gz PDRMRMMRZDAZMH-DTQAZKPQSA-N -1 3 289.132 3.238 40 30 CGEBHM Cc1sc([N-]C(=S)NC(=O)CC(C)C)c(C#N)c1C ZINC000014257827 368679300 /nfs/dbraw/zinc/67/93/00/368679300.db2.gz JXSSGNCQSLXFQY-UHFFFAOYSA-N -1 3 295.433 3.096 40 30 CGEBHM [O-]c1cccc(/C=N/c2nc3c(s2)CCCC3)c1 ZINC000032601348 368937281 /nfs/dbraw/zinc/93/72/81/368937281.db2.gz XTOAIYAQCLEQBV-OQLLNIDSSA-N -1 3 258.346 3.478 40 30 CGEBHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccco1 ZINC000004901515 391923248 /nfs/dbraw/zinc/92/32/48/391923248.db2.gz ZGDIYXOCNAPKFU-HNNXBMFYSA-N -1 3 297.310 3.077 40 30 CGEBHM CCCCCCCNC(=S)N/N=C/c1ccccc1[O-] ZINC000001685868 528134457 /nfs/dbraw/zinc/13/44/57/528134457.db2.gz HXVDEWVFBWGMCD-SFQUDFHCSA-N -1 3 293.436 3.161 40 30 CGEBHM CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=CC(C)(C)C ZINC000001674768 368430065 /nfs/dbraw/zinc/43/00/65/368430065.db2.gz BWXAYMFCRNQSTJ-UHFFFAOYSA-N -1 3 286.327 3.319 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N\N=C/c1ccccc1O ZINC000016919711 368722605 /nfs/dbraw/zinc/72/26/05/368722605.db2.gz UZSNVMBNTIYVJG-JCDHFMOQSA-N -1 3 274.707 3.204 40 30 CGEBHM CCCCc1c(C)nc(N=NC2CCCCC2)[n-]c1=O ZINC000008742075 170353519 /nfs/dbraw/zinc/35/35/19/170353519.db2.gz HZMGKLBAKQLYQJ-UHFFFAOYSA-N -1 3 276.384 3.153 40 30 CGEBHM O=C([O-])c1ccc(C/N=C/c2ccc(N3CCCC3)o2)cc1 ZINC000059138645 262386995 /nfs/dbraw/zinc/38/69/95/262386995.db2.gz XMTXYYPIKUTVGU-LDADJPATSA-N -1 3 298.342 3.197 40 30 CGEBHM Cc1ccc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)cc1 ZINC000223750593 280859260 /nfs/dbraw/zinc/85/92/60/280859260.db2.gz TVSXZISFPXOIRO-UHFFFAOYSA-N -1 3 287.269 3.042 40 30 CGEBHM COc1cc([O-])c(/C=C/C(=O)c2ccccc2)c(OC)c1 ZINC000014777847 344883144 /nfs/dbraw/zinc/88/31/44/344883144.db2.gz UEGGIRKULJYYBW-CMDGGOBGSA-N -1 3 284.311 3.306 40 30 CGEBHM O=C(N[O-])c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000226290201 284015020 /nfs/dbraw/zinc/01/50/20/284015020.db2.gz RBZHQGFJMUEGKD-UHFFFAOYSA-N -1 3 272.087 3.372 40 30 CGEBHM CCCc1cc(-c2ccc([O-])c(OCC)c2)c(C#N)c(N)n1 ZINC000019095855 368743608 /nfs/dbraw/zinc/74/36/08/368743608.db2.gz XOUGEAWFJJICQC-UHFFFAOYSA-N -1 3 297.358 3.259 40 30 CGEBHM CC(=NNc1ccccc1)/C(=N\[O-])c1ccc([N+](=O)[O-])cc1 ZINC000255190574 328119198 /nfs/dbraw/zinc/11/91/98/328119198.db2.gz YCLNQBUKWBEOFB-GSMXERBLSA-N -1 3 298.302 3.261 40 30 CGEBHM Cc1n[nH]c(C)c1/N=C/c1cc(Br)ccc1[O-] ZINC000408977217 380024948 /nfs/dbraw/zinc/02/49/48/380024948.db2.gz UYQGOWOLAGCWQC-MKMNVTDBSA-N -1 3 294.152 3.245 40 30 CGEBHM Cc1ccc(-c2ccc(C(=O)N[O-])o2)cc1Cl ZINC000226290169 393014369 /nfs/dbraw/zinc/01/43/69/393014369.db2.gz RQWABPQUWCLIFA-UHFFFAOYSA-N -1 3 251.669 3.027 40 30 CGEBHM CCOc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000100344931 185713058 /nfs/dbraw/zinc/71/30/58/185713058.db2.gz NVLYTLOZXPIQPT-YBEGLDIGSA-N -1 3 286.287 3.450 40 30 CGEBHM C/C(=N\[O-])c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000004566502 368550906 /nfs/dbraw/zinc/55/09/06/368550906.db2.gz OGOHPCCCHGTASA-SFQUDFHCSA-N -1 3 269.300 3.412 40 30 CGEBHM CCC(=O)Nc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000005500996 368563606 /nfs/dbraw/zinc/56/36/06/368563606.db2.gz TYGXFDQHTNJKSX-GZTJUZNOSA-N -1 3 268.316 3.491 40 30 CGEBHM [O-]c1ccccc1/C=N/N=C/CCc1ccccc1 ZINC000016919641 368722098 /nfs/dbraw/zinc/72/20/98/368722098.db2.gz MZTZFSDMDKIZDC-PWDIZTEBSA-N -1 3 252.317 3.430 40 30 CGEBHM Cc1cccc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)c1 ZINC000223751230 376262264 /nfs/dbraw/zinc/26/22/64/376262264.db2.gz ZNDYOSAHDFMIJA-UHFFFAOYSA-N -1 3 287.269 3.042 40 30 CGEBHM CCCCCCOc1ccc(/C=N/[O-])cc1OC ZINC000011888629 368597744 /nfs/dbraw/zinc/59/77/44/368597744.db2.gz NTJVXMVELZUDOK-RVDMUPIBSA-N -1 3 251.326 3.462 40 30 CGEBHM CCOc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000018129701 368739043 /nfs/dbraw/zinc/73/90/43/368739043.db2.gz NVLYTLOZXPIQPT-MHWRWJLKSA-N -1 3 286.287 3.450 40 30 CGEBHM Cc1ccc(N=Cc2c([O-])c3cc(C)ccc3[nH]c2=O)cc1 ZINC000100353036 370277232 /nfs/dbraw/zinc/27/72/32/370277232.db2.gz IHNKRMGMVDDGCO-GDNBJRDFSA-N -1 3 292.338 3.434 40 30 CGEBHM COc1cc(C)c(/C=N/c2ccc([O-])cc2)cc1OC ZINC000408549772 380018489 /nfs/dbraw/zinc/01/84/89/380018489.db2.gz YURYNDGILDDOKF-LICLKQGHSA-N -1 3 271.316 3.468 40 30 CGEBHM CCn1nc(C)c(C=N[N-]c2nc3ccccc3o2)c1C ZINC000005658774 170124689 /nfs/dbraw/zinc/12/46/89/170124689.db2.gz LQCFZMAJLDTXDS-CXUHLZMHSA-N -1 3 283.335 3.107 40 30 CGEBHM O=C1CCN(Cc2ccccc2)C=C1c1cccc([O-])c1 ZINC000044137654 175146004 /nfs/dbraw/zinc/14/60/04/175146004.db2.gz JHXUBGDRHLWEPE-UHFFFAOYSA-N -1 3 279.339 3.208 40 30 CGEBHM Cc1cc(Br)ccc1-c1ccc(C(=O)N[O-])o1 ZINC000226290260 280309643 /nfs/dbraw/zinc/30/96/43/280309643.db2.gz ZVODKZHJBOHPCO-UHFFFAOYSA-N -1 3 296.120 3.137 40 30 CGEBHM COc1ccc([O-])c(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000408955875 534195276 /nfs/dbraw/zinc/19/52/76/534195276.db2.gz PMRBOKIAVBKDLT-CAOOACKPSA-N -1 3 270.288 3.233 40 30 CGEBHM Cc1c(C(=O)N[O-])oc2c1C1(CCC2)SCCCS1 ZINC000217593848 392994399 /nfs/dbraw/zinc/99/43/99/392994399.db2.gz FFYIKDSXJNCQNQ-UHFFFAOYSA-N -1 3 299.417 3.066 40 30 CGEBHM Cc1ccc(NC(=O)N([O-])[C@H]2CCCC[C@H]2C#N)cc1 ZINC000004809108 292148799 /nfs/dbraw/zinc/14/87/99/292148799.db2.gz URHMCTZJVWHQPV-JSGCOSHPSA-N -1 3 273.336 3.301 40 30 CGEBHM [O-]c1cc(/C=N/c2nnc(-c3ccccc3)s2)ccc1O ZINC000003169898 368495456 /nfs/dbraw/zinc/49/54/56/368495456.db2.gz UZXOETPGDJZYBT-CXUHLZMHSA-N -1 3 297.339 3.367 40 30 CGEBHM [O-]c1ccc(Br)cc1/C=N/N=C/c1ccco1 ZINC000001709331 368434728 /nfs/dbraw/zinc/43/47/28/368434728.db2.gz GRIIXCQXBHLFGN-IROCBMIISA-N -1 3 293.120 3.201 40 30 CGEBHM CC(=O)c1ccc(N=Cc2ccc(O)c([O-])c2)cc1 ZINC000004745023 170010263 /nfs/dbraw/zinc/01/02/63/170010263.db2.gz UVJMCUXXNMFMQS-CXUHLZMHSA-N -1 3 255.273 3.051 40 30 CGEBHM COc1ccc(C(=O)/C=C\c2ccc(OC)cc2[O-])cc1 ZINC000004945956 170044117 /nfs/dbraw/zinc/04/41/17/170044117.db2.gz MAWLQXMNFZTBAY-POHAHGRESA-N -1 3 284.311 3.306 40 30 CGEBHM C/C(=N\[O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000017429277 275401557 /nfs/dbraw/zinc/40/15/57/275401557.db2.gz HLGPTVACOOFNMW-CXUHLZMHSA-N -1 3 268.272 3.364 40 30 CGEBHM N#CC=C([O-])c1cc(Br)ccc1Cl ZINC000002579798 368468088 /nfs/dbraw/zinc/46/80/88/368468088.db2.gz KNRIDDFLYKHQED-UHFFFAOYSA-N -1 3 258.502 3.199 40 30 CGEBHM CCCOc1c(Br)cc(/C=N\[O-])cc1OC ZINC000015986448 368706714 /nfs/dbraw/zinc/70/67/14/368706714.db2.gz SCTSKSMXYFYWOO-QPEQYQDCSA-N -1 3 288.141 3.055 40 30 CGEBHM CCOc1ccc(/N=C\c2cccc(O)c2)c([O-])c1 ZINC000100344940 370277138 /nfs/dbraw/zinc/27/71/38/370277138.db2.gz SOAIBXPFTBJFHI-YBEGLDIGSA-N -1 3 257.289 3.247 40 30 CGEBHM CCOc1cc(/C=N/[O-])ccc1OCc1ccccc1C#N ZINC000101597091 370292065 /nfs/dbraw/zinc/29/20/65/370292065.db2.gz QORUGMCVLFNHOU-YBFXNURJSA-N -1 3 296.326 3.344 40 30 CGEBHM COc1cc(C)c(/C=N\c2ccccc2[O-])cc1OC ZINC000408548583 380017543 /nfs/dbraw/zinc/01/75/43/380017543.db2.gz JBSKIJVZFKRJPX-YVLHZVERSA-N -1 3 271.316 3.468 40 30 CGEBHM C=CCOc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000096510843 392257909 /nfs/dbraw/zinc/25/79/09/392257909.db2.gz DJURINMTQMOKSI-UHFFFAOYSA-N -1 3 297.104 3.458 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C/C=N\N=C\c1ccccc1[O-] ZINC000072190232 176335741 /nfs/dbraw/zinc/33/57/41/176335741.db2.gz WFEUZFKDNXQCNF-GWFKDGEESA-N -1 3 295.298 3.419 40 30 CGEBHM CC(C)=CC([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000100472616 370279885 /nfs/dbraw/zinc/27/98/85/370279885.db2.gz NOQZTHSTUPFMOL-UHFFFAOYSA-N -1 3 294.166 3.314 40 30 CGEBHM CCCCCCCCS(=O)(=O)[N-]c1ccccn1 ZINC000100930247 370285403 /nfs/dbraw/zinc/28/54/03/370285403.db2.gz NVZLGSQYIWTYOE-UHFFFAOYSA-N -1 3 270.398 3.184 40 30 CGEBHM COc1cc(/C=N\[O-])ccc1OCc1ccc(C)cc1 ZINC000100250281 533484961 /nfs/dbraw/zinc/48/49/61/533484961.db2.gz STTXDXFTIULFQC-YVLHZVERSA-N -1 3 271.316 3.391 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N/OCc1cscn1 ZINC000016951182 368722596 /nfs/dbraw/zinc/72/25/96/368722596.db2.gz FNXWCFINGRFSCJ-LNKIKWGQSA-N -1 3 268.725 3.053 40 30 CGEBHM COc1ccc(/C=N/c2ccccc2[O-])cc1OC ZINC000017996048 368735904 /nfs/dbraw/zinc/73/59/04/368735904.db2.gz CPOKOAWVSUHOCZ-MHWRWJLKSA-N -1 3 257.289 3.160 40 30 CGEBHM CC(C)CC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100233883 370274954 /nfs/dbraw/zinc/27/49/54/370274954.db2.gz KLLRMSQGFYJEGT-UHFFFAOYSA-N -1 3 296.182 3.394 40 30 CGEBHM C[C@H](Oc1ccc(/C=N\C2CCCCC2)cc1)C(=O)[O-] ZINC000408825123 380023374 /nfs/dbraw/zinc/02/33/74/380023374.db2.gz RLSHZUQMNXFMQV-UEMWTREESA-N -1 3 275.348 3.290 40 30 CGEBHM Cc1cc(-c2ccc(C(=O)N[O-])o2)ccc1Br ZINC000226290251 280285120 /nfs/dbraw/zinc/28/51/20/280285120.db2.gz NCILHXFUJRWYGL-UHFFFAOYSA-N -1 3 296.120 3.137 40 30 CGEBHM O=[N+]([O-])c1ccccc1S/N=C/c1ccccc1[O-] ZINC000017021626 368726224 /nfs/dbraw/zinc/72/62/24/368726224.db2.gz SYZQVCTZKHWQJS-NTEUORMPSA-N -1 3 274.301 3.427 40 30 CGEBHM CCCCCCCCOCCNC(=O)c1ccccc1[O-] ZINC000103753377 370332693 /nfs/dbraw/zinc/33/26/93/370332693.db2.gz SZVVIWJCPQVPIG-UHFFFAOYSA-N -1 3 293.407 3.499 40 30 CGEBHM Cc1cccc(NC(=O)COc2ccc(/C=N\[O-])cc2)c1C ZINC000409256224 380028331 /nfs/dbraw/zinc/02/83/31/380028331.db2.gz KQPCMJWNWWAVLC-ZDLGFXPLSA-N -1 3 298.342 3.129 40 30 CGEBHM Cc1cc(C)nc(N=NCc2c([O-])ccc3ccccc32)n1 ZINC000005793250 170140706 /nfs/dbraw/zinc/14/07/06/170140706.db2.gz QCQROWBWQSSSTI-ZDLGFXPLSA-N -1 3 292.342 3.398 40 30 CGEBHM CC(=N\[O-])/C(C)=N/N=C(C)/C(C)=N/OCc1ccccc1 ZINC000097981175 526387652 /nfs/dbraw/zinc/38/76/52/526387652.db2.gz OYVWHZKSOUHXEW-ZUPXTIJGSA-N -1 3 288.351 3.266 40 30 CGEBHM O=C(N[O-])c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000226290240 284015099 /nfs/dbraw/zinc/01/50/99/284015099.db2.gz KUWSDFHQXAHFPK-UHFFFAOYSA-N -1 3 272.087 3.372 40 30 CGEBHM O=C1C=CC(=CC=CC=Cc2ccc(O)cc2[O-])C(=O)C1 ZINC000104047048 370335665 /nfs/dbraw/zinc/33/56/65/370335665.db2.gz LCVZGTGLFCSBSA-UVRBICKNSA-N -1 3 282.295 3.174 40 30 CGEBHM C=C(c1nonc1C)c1sc2ccccc2c1[O-] ZINC000408721296 380021194 /nfs/dbraw/zinc/02/11/94/380021194.db2.gz OAMSMIYWYUZDIY-QPEQYQDCSA-N -1 3 258.302 3.098 40 30 CGEBHM CCOc1ccccc1/C=N/N=C\c1ccccc1[O-] ZINC000016919536 368722411 /nfs/dbraw/zinc/72/24/11/368722411.db2.gz BSDWKECUMMWPFC-MJZABRMRSA-N -1 3 268.316 3.244 40 30 CGEBHM CC1(C)Cc2onc(Cc3ccccc3)c2/C(=N\[O-])C1 ZINC000100142840 370272868 /nfs/dbraw/zinc/27/28/68/370272868.db2.gz OJJACGOYDBXDRD-LGMDPLHJSA-N -1 3 270.332 3.416 40 30 CGEBHM CCOc1ccc(/N=C\c2ccc(O)c(OC)c2)c([O-])c1 ZINC000104109010 370337116 /nfs/dbraw/zinc/33/71/16/370337116.db2.gz AMHYSXKOEOULFV-YVLHZVERSA-N -1 3 287.315 3.256 40 30 CGEBHM CC[C@@H](C)Oc1c(Cl)cc(C=N[O-])cc1OC ZINC000409384292 380029875 /nfs/dbraw/zinc/02/98/75/380029875.db2.gz CNZARSZXZHKOSK-MRVPVSSYSA-N -1 3 257.717 3.334 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C\C=N/N=C/c1ccccc1[O-] ZINC000005030487 170058236 /nfs/dbraw/zinc/05/82/36/170058236.db2.gz WFEUZFKDNXQCNF-HEQQMUPMSA-N -1 3 295.298 3.419 40 30 CGEBHM [O-]c1ccccc1/C=N\N=C\CCc1ccccc1 ZINC000104099055 370336967 /nfs/dbraw/zinc/33/69/67/370336967.db2.gz MZTZFSDMDKIZDC-HUPOLGGESA-N -1 3 252.317 3.430 40 30 CGEBHM O=C1[N-]c2c(cccc2F)C1=NNc1ccc(Cl)cc1 ZINC000223759138 284925928 /nfs/dbraw/zinc/92/59/28/284925928.db2.gz QEKVHMALSICWOZ-UHFFFAOYSA-N -1 3 289.697 3.247 40 30 CGEBHM S=c1sc2c(n1-c1ccccc1)NC=N[C@@H]2[S-] ZINC000005729323 285409587 /nfs/dbraw/zinc/40/95/87/285409587.db2.gz VNNUNZJDZBXRHC-SNVBAGLBSA-N -1 3 279.415 3.460 40 30 CGEBHM [O-]/N=C(\Cl)c1c[nH]c2ccc(Br)cc12 ZINC000228914560 260316589 /nfs/dbraw/zinc/31/65/89/260316589.db2.gz FQYYSBWGGKXJCY-LCYFTJDESA-N -1 3 273.517 3.305 40 30 CGEBHM CCCc1cc(C(=O)OC/C(C)=N\[O-])c2ccccc2n1 ZINC000104371969 370343709 /nfs/dbraw/zinc/34/37/09/370343709.db2.gz VYSNNXAYFYKZAR-WQRHYEAKSA-N -1 3 286.331 3.194 40 30 CGEBHM C/C(=N\NCc1ccc(Cl)cc1)c1ccc(O)cc1[O-] ZINC000408712025 380019609 /nfs/dbraw/zinc/01/96/09/380019609.db2.gz WFYFGMRKMFTDET-VCHYOVAHSA-N -1 3 290.750 3.265 40 30 CGEBHM Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1[O-] ZINC000409106365 380025681 /nfs/dbraw/zinc/02/56/81/380025681.db2.gz RPCVMEDCVHEERG-UYRXBGFRSA-N -1 3 296.370 3.288 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C/C=N/N=C/c1ccccc1[O-] ZINC000067957212 392163123 /nfs/dbraw/zinc/16/31/23/392163123.db2.gz WFEUZFKDNXQCNF-XXGWVQAISA-N -1 3 295.298 3.419 40 30 CGEBHM Cc1ccc(NC(=O)N([O-])[C@@H]2CCCC[C@H]2C#N)cc1 ZINC000004809106 170020733 /nfs/dbraw/zinc/02/07/33/170020733.db2.gz URHMCTZJVWHQPV-GXTWGEPZSA-N -1 3 273.336 3.301 40 30 CGEBHM COc1c(Cl)cc([N-]C(=S)C#N)cc1Cl ZINC000006403321 170198717 /nfs/dbraw/zinc/19/87/17/170198717.db2.gz MYDYYEVIDVIXIM-UHFFFAOYSA-N -1 3 261.133 3.265 40 30 CGEBHM O=c1oc2ccccc2cc1/N=C/c1ccccc1[O-] ZINC000002387477 368452688 /nfs/dbraw/zinc/45/26/88/368452688.db2.gz UCXAFCDYVZFKKR-LICLKQGHSA-N -1 3 265.268 3.249 40 30 in-vitro CGEBHM O=C(/C=C/c1ccccc1[O-])c1ccc2c(c1)OCCO2 ZINC000408719092 380021279 /nfs/dbraw/zinc/02/12/79/380021279.db2.gz DGUFXVRCCXEXOR-FNORWQNLSA-N -1 3 282.295 3.060 40 30 CGEBHM O=C1[C@@H](c2ccc(Cl)cc2Cl)[C@@H]2CC=C[C@@H]2N1[O-] ZINC000004962595 391922548 /nfs/dbraw/zinc/92/25/48/391922548.db2.gz BSIAOHWBQSQEDP-USWWRNFRSA-N -1 3 284.142 3.253 40 30 CGEBHM O=C(/C=C/c1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000005723277 170133347 /nfs/dbraw/zinc/13/33/47/170133347.db2.gz USKFJPLTNCKQRC-JXMROGBWSA-N -1 3 269.256 3.197 40 30 CGEBHM N#Cc1c(N)nc2c(c1-c1ccc([O-])cc1)CCCCC2 ZINC000020470127 171211286 /nfs/dbraw/zinc/21/12/86/171211286.db2.gz KCFRXSGLNRSCOI-UHFFFAOYSA-N -1 3 279.343 3.177 40 30 CGEBHM Cc1ccc(NN=C2C(=O)[N-]c3c2cccc3F)c(C)c1 ZINC000223759619 280859281 /nfs/dbraw/zinc/85/92/81/280859281.db2.gz ADIBLEOSPFFRLS-UHFFFAOYSA-N -1 3 283.306 3.211 40 30 CGEBHM Cc1ccc(NC(=O)C(=O)C=C([O-])c2ccccc2)cc1 ZINC000104817904 186026214 /nfs/dbraw/zinc/02/62/14/186026214.db2.gz SUBYONHYQFEZQK-WJDWOHSUSA-N -1 3 281.311 3.258 40 30 CGEBHM CCCCCCCS(=O)(=O)[N-]c1ccccc1O ZINC000059608708 392119669 /nfs/dbraw/zinc/11/96/69/392119669.db2.gz PIOJWILJWIOHIQ-UHFFFAOYSA-N -1 3 271.382 3.104 40 30 CGEBHM C#CCNc1ccccc1/N=C/c1ccc([O-])cc1 ZINC000005725067 170133657 /nfs/dbraw/zinc/13/36/57/170133657.db2.gz GWTQTXRTLVSEDE-LDADJPATSA-N -1 3 250.301 3.188 40 30 CGEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCCC ZINC000409072998 380025454 /nfs/dbraw/zinc/02/54/54/380025454.db2.gz WSANFBRWDJITPB-LFIBNONCSA-N -1 3 263.337 3.411 40 30 CGEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2)cc1C ZINC000409267199 380028812 /nfs/dbraw/zinc/02/88/12/380028812.db2.gz MJIDQGFJFKZZKI-ZDLGFXPLSA-N -1 3 298.342 3.129 40 30 CGEBHM C[C@@H]1CCc2c(sc([N-]C(=O)C(F)(F)F)c2C#N)C1 ZINC000001959627 391913363 /nfs/dbraw/zinc/91/33/63/391913363.db2.gz FASGPAALCPHVDQ-ZCFIWIBFSA-N -1 3 288.294 3.245 40 30 CGEBHM COc1ccc(/C=N\[O-])cc1OCc1ccc(F)cc1 ZINC000011861482 368598716 /nfs/dbraw/zinc/59/87/16/368598716.db2.gz VXNIMIMACUDAPW-MFOYZWKCSA-N -1 3 275.279 3.221 40 30 CGEBHM N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccccc1[O-] ZINC000408978337 380024729 /nfs/dbraw/zinc/02/47/29/380024729.db2.gz IHLSJDQCERDYTL-UHFFFAOYSA-N -1 3 287.322 3.405 40 30 CGEBHM O=c1cc(C=Nc2cccc(Cl)c2)[nH]c(=S)[n-]1 ZINC000016932461 368722624 /nfs/dbraw/zinc/72/26/24/368722624.db2.gz KFXKOAKLGVQBIB-AWNIVKPZSA-N -1 3 265.725 3.249 40 30 CGEBHM [O-]c1ccccc1/C=N\N=C/c1ccccc1Cl ZINC000016919540 368722793 /nfs/dbraw/zinc/72/27/93/368722793.db2.gz ICABSMKUDLEVCA-CQRYCMKKSA-N -1 3 258.708 3.499 40 30 CGEBHM CC(=O)N1CCc2cccc(C/C(=N\[O-])c3ccccc3)c21 ZINC000104124833 370337235 /nfs/dbraw/zinc/33/72/35/370337235.db2.gz YWVSYDUESFOTDX-HTXNQAPBSA-N -1 3 294.354 3.017 40 30 CGEBHM [O-]/N=C(/Cc1ccc(Br)cc1)c1cccnc1 ZINC000145325516 371517992 /nfs/dbraw/zinc/51/79/92/371517992.db2.gz RYCIPNLVSYCCPM-SSZFMOIBSA-N -1 3 291.148 3.265 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N\OCc1cscn1 ZINC000004963513 170046219 /nfs/dbraw/zinc/04/62/19/170046219.db2.gz FNXWCFINGRFSCJ-CPSFFCFKSA-N -1 3 268.725 3.053 40 30 CGEBHM O=C1[C@@H](c2ccc(Cl)cc2Cl)[C@H]2CC=C[C@@H]2N1[O-] ZINC000004962597 368559839 /nfs/dbraw/zinc/55/98/39/368559839.db2.gz BSIAOHWBQSQEDP-DLOVCJGASA-N -1 3 284.142 3.253 40 30 CGEBHM O=C1[C@H](c2ccc(Cl)cc2Cl)[C@@H]2CC=C[C@@H]2N1[O-] ZINC000004962593 368559985 /nfs/dbraw/zinc/55/99/85/368559985.db2.gz BSIAOHWBQSQEDP-ADEWGFFLSA-N -1 3 284.142 3.253 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N\N1CCCCCC1 ZINC000017354155 368732155 /nfs/dbraw/zinc/73/21/55/368732155.db2.gz DVTGPCIZUKQCJW-GDNBJRDFSA-N -1 3 252.745 3.256 40 30 CGEBHM Cn1cnc2cc(/N=C\c3ccccc3[O-])ccc21 ZINC000100269268 370274971 /nfs/dbraw/zinc/27/49/71/370274971.db2.gz VTKIGSGDMSUXQE-SXGWCWSVSA-N -1 3 251.289 3.030 40 30 CGEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccccc1 ZINC000256055235 346399624 /nfs/dbraw/zinc/39/96/24/346399624.db2.gz ZVMZRPQTMYDQCA-YVLHZVERSA-N -1 3 269.300 3.331 40 30 CGEBHM CN(/C=N/c1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC000002540050 368461885 /nfs/dbraw/zinc/46/18/85/368461885.db2.gz XHISAOSCQLEAFC-LFIBNONCSA-N -1 3 254.289 3.181 40 30 CGEBHM N#CC(=NNc1cccc([O-])c1)c1nc2ccccc2s1 ZINC000004292512 368541235 /nfs/dbraw/zinc/54/12/35/368541235.db2.gz PJZHZEFSPWTJDO-CPNJWEJPSA-N -1 3 294.339 3.342 40 30 CGEBHM CCOc1ccc(/N=C\c2ccccc2O)c([O-])c1 ZINC000016926664 368722644 /nfs/dbraw/zinc/72/26/44/368722644.db2.gz MNVNECJKPOFXJJ-YBEGLDIGSA-N -1 3 257.289 3.247 40 30 CGEBHM CCOc1ccc(/N=C/c2ccccc2O)c([O-])c1 ZINC000104108998 370337038 /nfs/dbraw/zinc/33/70/38/370337038.db2.gz MNVNECJKPOFXJJ-MHWRWJLKSA-N -1 3 257.289 3.247 40 30 CGEBHM CCOc1cc2c(cc1/C=N/c1cccc([O-])c1)OCO2 ZINC000409113017 261137854 /nfs/dbraw/zinc/13/78/54/261137854.db2.gz GGBJWXWRKIFLCD-RQZCQDPDSA-N -1 3 285.299 3.270 40 30 CGEBHM Nc1ccc2c(c1)/C(=N\[O-])c1cc(Br)ccc1-2 ZINC000017420371 283668126 /nfs/dbraw/zinc/66/81/26/283668126.db2.gz PDRMRMMRZDAZMH-SSZFMOIBSA-N -1 3 289.132 3.238 40 30 CGEBHM Cc1ccc(NC(=O)N([O-])[C@H]2CCCC[C@@H]2C#N)cc1 ZINC000004809105 170020599 /nfs/dbraw/zinc/02/05/99/170020599.db2.gz URHMCTZJVWHQPV-OCCSQVGLSA-N -1 3 273.336 3.301 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C\C=N/N=C\c1ccccc1[O-] ZINC000008637434 260032494 /nfs/dbraw/zinc/03/24/94/260032494.db2.gz WFEUZFKDNXQCNF-OIIYOQQHSA-N -1 3 295.298 3.419 40 30 CGEBHM COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000039199026 260133219 /nfs/dbraw/zinc/13/32/19/260133219.db2.gz QZTUBNKNQLBQCC-OQLLNIDSSA-N -1 3 272.260 3.060 40 30 CGEBHM O=C(/C=C\c1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000017198225 326852441 /nfs/dbraw/zinc/85/24/41/326852441.db2.gz USKFJPLTNCKQRC-YFHOEESVSA-N -1 3 269.256 3.197 40 30 CGEBHM [O-]c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1 ZINC000306145824 346451208 /nfs/dbraw/zinc/45/12/08/346451208.db2.gz RPDDNRWTLIPPEI-UHFFFAOYSA-N -1 3 263.112 3.077 40 30 CGEBHM O=[N+]([O-])c1ccccc1/C=C\C=N\N=C\c1ccccc1[O-] ZINC000016919761 368722469 /nfs/dbraw/zinc/72/24/69/368722469.db2.gz WFEUZFKDNXQCNF-ZSTNEFMOSA-N -1 3 295.298 3.419 40 30 CGEBHM [O-]c1ccccc1/C=N/N=C\c1ccccc1Cl ZINC000016919544 368722729 /nfs/dbraw/zinc/72/27/29/368722729.db2.gz ICABSMKUDLEVCA-ZAGBYUSBSA-N -1 3 258.708 3.499 40 30 CGEBHM CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1[O-] ZINC000019848455 368773339 /nfs/dbraw/zinc/77/33/39/368773339.db2.gz YNDFBHOSDMSBSV-UHFFFAOYSA-N -1 3 297.358 3.178 40 30 CGEBHM Cc1cc(C)cc(NN=C2C(=O)[N-]c3c2cccc3F)c1 ZINC000223759693 274689562 /nfs/dbraw/zinc/68/95/62/274689562.db2.gz VRSHQEDVMBIPNT-UHFFFAOYSA-N -1 3 283.306 3.211 40 30 CGEBHM C/C(=N/O)c1ccc2c(c1)/C(=N\[O-])c1ccccc1-2 ZINC000017423771 275730668 /nfs/dbraw/zinc/73/06/68/275730668.db2.gz NTBKDTVVDKHXEL-MQJBALOHSA-N -1 3 252.273 3.092 40 30 CGEBHM C[C@@H](Oc1ccc(/C=N\C2CCCCC2)cc1)C(=O)[O-] ZINC000408825126 533919657 /nfs/dbraw/zinc/91/96/57/533919657.db2.gz RLSHZUQMNXFMQV-ZSAINHDTSA-N -1 3 275.348 3.290 40 30 CGEBHM O=C(N[O-])c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000226290192 284015049 /nfs/dbraw/zinc/01/50/49/284015049.db2.gz HOMHHPOPJRJZDP-UHFFFAOYSA-N -1 3 272.087 3.372 40 30 CGEBHM O=C(C=Cc1ccccc1)c1cnc2ccccc2c1[O-] ZINC000017323719 368732295 /nfs/dbraw/zinc/73/22/95/368732295.db2.gz DCVGTFPDLUPFRQ-KHPPLWFESA-N -1 3 275.307 3.424 40 30 CGEBHM CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1[O-] ZINC000019074783 368744507 /nfs/dbraw/zinc/74/45/07/368744507.db2.gz OBRQWFNRZWJTSQ-UHFFFAOYSA-N -1 3 294.306 3.254 40 30 CGEBHM CC1(C)CC(/N=C\c2ccccc2[O-])CC(C)(C)N1O ZINC000104184518 370338648 /nfs/dbraw/zinc/33/86/48/370338648.db2.gz VQAWNNNMWXYQLZ-BOPFTXTBSA-N -1 3 276.380 3.222 40 30 CGEBHM C=CCOc1ccc(CNCc2ccc(C(=O)[O-])cc2)cc1 ZINC000006856077 170249424 /nfs/dbraw/zinc/24/94/24/170249424.db2.gz LBICLEFGIWMLLD-UHFFFAOYSA-N -1 3 297.354 3.239 40 30 CGEBHM CN(/N=C\c1ccccc1[O-])c1ccc2ccccc2n1 ZINC000007996476 170312946 /nfs/dbraw/zinc/31/29/46/170312946.db2.gz CFYWZXMOVDVVDV-PDGQHHTCSA-N -1 3 277.327 3.411 40 30 in-vitro CGEBHM COc1ccc(C#Cc2ccc([O-])c(Cl)c2)cc1 ZINC000077028779 326923400 /nfs/dbraw/zinc/92/34/00/326923400.db2.gz ALINFICHFTXGRN-UHFFFAOYSA-N -1 3 258.704 3.454 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N/N=C/c1ccccc1O ZINC000016919719 368722116 /nfs/dbraw/zinc/72/21/16/368722116.db2.gz UZSNVMBNTIYVJG-GONBZBRSSA-N -1 3 274.707 3.204 40 30 CGEBHM CCOc1ccc(/N=C/c2ccc(NC(C)=O)cc2)c([O-])c1 ZINC000016926660 368722530 /nfs/dbraw/zinc/72/25/30/368722530.db2.gz OUFAIQIZLIEULE-WOJGMQOQSA-N -1 3 298.342 3.500 40 30 CGEBHM O=C(C=Cc1ccccc1)c1cnc2ccccc2c1[O-] ZINC000017002353 368725030 /nfs/dbraw/zinc/72/50/30/368725030.db2.gz DCVGTFPDLUPFRQ-ZHACJKMWSA-N -1 3 275.307 3.424 40 30 CGEBHM CCOc1ccc(/N=C/c2ccc(O)cc2)c([O-])c1 ZINC000018068164 368738013 /nfs/dbraw/zinc/73/80/13/368738013.db2.gz ICJRXGTWAJBJEL-MHWRWJLKSA-N -1 3 257.289 3.247 40 30 CGEBHM COc1ccc(C(=O)/C=C/c2ccc(OC)cc2[O-])cc1 ZINC000017381068 368733341 /nfs/dbraw/zinc/73/33/41/368733341.db2.gz MAWLQXMNFZTBAY-UXBLZVDNSA-N -1 3 284.311 3.306 40 30 biogenic CGEBHM COc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1OC ZINC000033373385 368964062 /nfs/dbraw/zinc/96/40/62/368964062.db2.gz INUGQAHOPUVTAQ-VURMDHGXSA-N -1 3 284.311 3.306 40 30 CGEBHM CCCCC(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000009140943 256799419 /nfs/dbraw/zinc/79/94/19/256799419.db2.gz HHDWMGXORZWVIW-UHFFFAOYSA-N -1 3 295.433 3.240 40 30 CGEBHM CCCCCCOc1ccc(/C=N\[O-])cc1OC ZINC000103854745 528146547 /nfs/dbraw/zinc/14/65/47/528146547.db2.gz NTJVXMVELZUDOK-PTNGSMBKSA-N -1 3 251.326 3.462 40 30 CGEBHM CN(/N=C/c1ccccc1[O-])c1ccc2ccccc2n1 ZINC000003954472 368524469 /nfs/dbraw/zinc/52/44/69/368524469.db2.gz CFYWZXMOVDVVDV-LDADJPATSA-N -1 3 277.327 3.411 40 30 in-vitro CGEBHM CCCSc1nnc(NN=C(C)c2ccc(F)cc2)[n-]1 ZINC000020608324 391940436 /nfs/dbraw/zinc/94/04/36/391940436.db2.gz HNZLRSQYSXNNFT-CXUHLZMHSA-N -1 3 293.371 3.282 40 30 CGEBHM CCCSc1nnc([N-][NH+]=C(C)c2ccc(F)cc2)[n-]1 ZINC000020608324 391940441 /nfs/dbraw/zinc/94/04/41/391940441.db2.gz HNZLRSQYSXNNFT-CXUHLZMHSA-N -1 3 293.371 3.282 40 30 CGEBHM [O-]c1cc(O)ccc1C=Nc1cccc2cccnc21 ZINC000254458214 334474813 /nfs/dbraw/zinc/47/48/13/334474813.db2.gz RCLGTHAEYIXCGV-UHFFFAOYSA-N -1 3 264.284 3.397 40 30 CGEBHM [O-]c1ccc(Cl)cc1/C=N/N1CCCCCC1 ZINC000001627394 368425047 /nfs/dbraw/zinc/42/50/47/368425047.db2.gz DVTGPCIZUKQCJW-XNTDXEJSSA-N -1 3 252.745 3.256 40 30 CGEBHM CCOC(=O)Nc1ccc2c(c1)/C(=N\[O-])c1ccccc1-2 ZINC000102814218 370312090 /nfs/dbraw/zinc/31/20/90/370312090.db2.gz BHTZDPAYXHVYJY-SDXDJHTJSA-N -1 3 282.299 3.462 40 30 CGEBHM CCCCc1sc(NN=C2CCCCC2)nc1[O-] ZINC000004753365 170012184 /nfs/dbraw/zinc/01/21/84/170012184.db2.gz GWBDZYUFBUEDBD-NSHDSACASA-N -1 3 267.398 3.084 40 30 CGEBHM CCOc1ccc(/N=C/c2ccc(O)c(OC)c2)c([O-])c1 ZINC000018056434 170740952 /nfs/dbraw/zinc/74/09/52/170740952.db2.gz AMHYSXKOEOULFV-LICLKQGHSA-N -1 3 287.315 3.256 40 30 CGEBHM [O-]N=C(Cn1ccnc1)c1ccc(Cl)cc1Cl ZINC000256008458 393136114 /nfs/dbraw/zinc/13/61/14/393136114.db2.gz WDFDJSRQMAZXEJ-UHFFFAOYSA-N -1 3 270.119 3.068 40 30 CGEBHM [O-]/N=C(\Cl)c1c[nH]c2cccc(Br)c12 ZINC000228914266 260316592 /nfs/dbraw/zinc/31/65/92/260316592.db2.gz YKDYEJBFGJTNMP-LCYFTJDESA-N -1 3 273.517 3.305 40 30 CGEBHM C/C(=N/O)c1ccc2c(c1)/C(=N/[O-])c1ccccc1-2 ZINC000102024449 275730673 /nfs/dbraw/zinc/73/06/73/275730673.db2.gz NTBKDTVVDKHXEL-KKWCCJFHSA-N -1 3 252.273 3.092 40 30 CGEBHM O=C(N[O-])c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000226290215 279872450 /nfs/dbraw/zinc/87/24/50/279872450.db2.gz GVWVQYLIDZEMSK-UHFFFAOYSA-N -1 3 272.087 3.372 40 30 CGEBHM