smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccc([O-])cc2)C1 ZINC000000048460 344854174 /nfs/dbraw/zinc/85/41/74/344854174.db2.gz VPPQKVUYJXAKHG-AWEZNQCLSA-N -1 3 284.359 3.410 50 30 CGEAHM CC=CC=CC([O-])=C(C#N)c1nc2ccccc2o1 ZINC000106141480 345930001 /nfs/dbraw/zinc/93/00/01/345930001.db2.gz CJGUFQRQTZTHRV-QMEIYDMWSA-N -1 3 252.273 3.136 50 30 CGEAHM N#Cc1c2nc3ccccc3n2c([O-])cc1C(F)(F)F ZINC000001001156 283083172 /nfs/dbraw/zinc/08/31/72/283083172.db2.gz NSMPADIWUYJQKF-UHFFFAOYSA-N -1 3 277.205 3.084 50 30 CGEAHM COc1ccccc1C/N=C(\C)c1ccccc1[O-] ZINC000000104118 368290404 /nfs/dbraw/zinc/29/04/04/368290404.db2.gz XUVRSBAYAZOWPQ-SFQUDFHCSA-N -1 3 255.317 3.410 50 30 CGEAHM CCOc1ccc2c(c1)O/C(=C\c1ccccc1[O-])C2=O ZINC000011865104 368598643 /nfs/dbraw/zinc/59/86/43/368598643.db2.gz FERYBLJFSDRPGQ-SXGWCWSVSA-N -1 3 282.295 3.407 50 30 biogenic CGEAHM COc1ccc(C/C(=N/[O-])c2ccc(OC)cc2)cc1 ZINC000013468844 368654302 /nfs/dbraw/zinc/65/43/02/368654302.db2.gz HQIRMFJXORPNQN-MSUUIHNZSA-N -1 3 271.316 3.125 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1F)O2 ZINC000026461460 368859958 /nfs/dbraw/zinc/85/99/58/368859958.db2.gz QLSCUJFIOCWBDA-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 CGEAHM CCOC(=O)C(Cl)=N[N-]c1ccccc1C(F)(F)F ZINC000242547638 376781247 /nfs/dbraw/zinc/78/12/47/376781247.db2.gz KOTWSMZTIFTQHU-UHFFFAOYSA-N -1 3 294.660 3.233 50 30 CGEAHM [O-]c1cccc(C=Nc2nc3c(s2)CCCC3)c1 ZINC000252458620 377624016 /nfs/dbraw/zinc/62/40/16/377624016.db2.gz XTOAIYAQCLEQBV-UHFFFAOYSA-N -1 3 258.346 3.478 50 30 CGEAHM CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1[O-] ZINC000254607551 377711276 /nfs/dbraw/zinc/71/12/76/377711276.db2.gz KQCBWGOEINFAPB-UHFFFAOYSA-N -1 3 266.304 3.105 50 30 CGEAHM CCS[C@H](C)C[C@@H]1Cc2onc(C)c2/C(=N\[O-])C1 ZINC000100523680 392266981 /nfs/dbraw/zinc/26/69/81/392266981.db2.gz WSPHPYGXDDGWJW-KKRGZHQXSA-N -1 3 268.382 3.255 50 30 CGEAHM COc1cc2c(cc1OC)[C@@H](c1ccccc1)C/C2=N\[O-] ZINC000013732810 286259886 /nfs/dbraw/zinc/25/98/86/286259886.db2.gz YEOQBMPIBWLDJL-JIUKNFRESA-N -1 3 283.327 3.418 50 30 CGEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000011865212 280671788 /nfs/dbraw/zinc/67/17/88/280671788.db2.gz IJHNSNKIFMQUNR-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 biogenic CGEAHM [O-]c1ccccc1/C=N/c1ccnn1-c1ccccc1 ZINC000001045290 368400365 /nfs/dbraw/zinc/40/03/65/368400365.db2.gz FVJFUIKPDGUAGA-SFQUDFHCSA-N -1 3 263.300 3.329 50 30 CGEAHM O=C1[N-]/C(=N/c2ccccc2)S[C@@H]1Cc1ccccc1 ZINC000018157609 368739806 /nfs/dbraw/zinc/73/98/06/368739806.db2.gz PPDYGCWUBUMCPQ-CQSZACIVSA-N -1 3 282.368 3.148 50 30 CGEAHM COc1cc(/C=C\C(=O)c2ccncc2)cc(Cl)c1[O-] ZINC000221984451 376225666 /nfs/dbraw/zinc/22/56/66/376225666.db2.gz ARAJPXVYDZGVQU-IHWYPQMZSA-N -1 3 289.718 3.345 50 30 CGEAHM COC(=O)c1ccc(/N=C/c2ccccc2[O-])c(F)c1 ZINC000100542753 392266671 /nfs/dbraw/zinc/26/66/71/392266671.db2.gz YFWMPZIAIBOEFT-RQZCQDPDSA-N -1 3 273.263 3.069 50 30 CGEAHM [O-]c1ccccc1C=NNc1ccc2ccccc2n1 ZINC000005011646 170054988 /nfs/dbraw/zinc/05/49/88/170054988.db2.gz DWLVYMCSQRJOBF-GZTJUZNOSA-N -1 3 263.300 3.386 50 30 CGEAHM COc1ccccc1/C=C/C(=O)c1cccc([O-])c1 ZINC000008322406 170330970 /nfs/dbraw/zinc/33/09/70/170330970.db2.gz PTCUSSCTSQTZEN-MDZDMXLPSA-N -1 3 254.285 3.297 50 30 CGEAHM CCOc1cc(/C=N/[O-])cc(Cl)c1OC(C)C ZINC000013914624 170607328 /nfs/dbraw/zinc/60/73/28/170607328.db2.gz ACUPAPLUUKEMDI-VGOFMYFVSA-N -1 3 257.717 3.334 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C\c1cccc(F)c1 ZINC000096931920 280331155 /nfs/dbraw/zinc/33/11/55/280331155.db2.gz ROKUHYPOXLIHJK-YRNVUSSQSA-N -1 3 254.260 3.354 50 30 CGEAHM COc1cc(C(=O)/C=C\c2cccc(F)c2)ccc1[O-] ZINC000096551625 640833051 /nfs/dbraw/zinc/83/30/51/640833051.db2.gz IZTBGVJSHQKMIE-ALCCZGGFSA-N -1 3 272.275 3.436 50 30 CGEAHM COc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)c(OC)c1 ZINC000096931915 185131734 /nfs/dbraw/zinc/13/17/34/185131734.db2.gz PHKMEBMTSSVWGC-WQLSENKSSA-N -1 3 296.322 3.232 50 30 CGEAHM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[O-])o1 ZINC000000176795 391907316 /nfs/dbraw/zinc/90/73/16/391907316.db2.gz LBTYFPIBXZXWOW-CXUHLZMHSA-N -1 3 267.288 3.249 50 30 CGEAHM CCc1noc2c1/C(=N\[O-])C[C@H](c1ccccc1)C2 ZINC000100319768 392264670 /nfs/dbraw/zinc/26/46/70/392264670.db2.gz ZXZJUYDNQVPKQF-CQINNJSPSA-N -1 3 256.305 3.145 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N\CCOC[C@@H]1CCCO1 ZINC000606443658 348184654 /nfs/dbraw/zinc/18/46/54/348184654.db2.gz QOSAPWKMHHALFC-CCRNYGKSSA-N -1 3 299.370 3.160 50 30 CGEAHM CCCCCCCCOC(=O)c1cc(O)c([O-])c(O)c1 ZINC000001632635 368424858 /nfs/dbraw/zinc/42/48/58/368424858.db2.gz NRPKURNSADTHLJ-UHFFFAOYSA-N -1 3 282.336 3.321 50 30 endogenous,in-man CGEAHM C/C(=N\N=C\c1ccccc1[O-])c1cccc([N+](=O)[O-])c1 ZINC000004579641 368552032 /nfs/dbraw/zinc/55/20/32/368552032.db2.gz SFEIIDXLCJEUOB-OTYYAQKOSA-N -1 3 283.287 3.144 50 30 CGEAHM NC(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000013125127 368643734 /nfs/dbraw/zinc/64/37/34/368643734.db2.gz RVNDCIQDTBTVJQ-RGVLZGJSSA-N -1 3 290.322 3.395 50 30 CGEAHM C/C(=N\[O-])c1cccc(NC(=O)c2ccccc2)c1 ZINC000019426702 368753065 /nfs/dbraw/zinc/75/30/65/368753065.db2.gz OQRLONBSUPFJKF-GZTJUZNOSA-N -1 3 254.289 3.137 50 30 CGEAHM Cc1nc2cc(N=Cc3ccccc3[O-])ccc2n1C ZINC000252626194 377642655 /nfs/dbraw/zinc/64/26/55/377642655.db2.gz QYBZVWJBVOORFZ-UHFFFAOYSA-N -1 3 265.316 3.338 50 30 CGEAHM [O-]c1c(O)ccc(C=Nc2cccc3cnccc32)c1O ZINC000254447881 377708187 /nfs/dbraw/zinc/70/81/87/377708187.db2.gz ARYONMJMXOIYAN-UHFFFAOYSA-N -1 3 280.283 3.102 50 30 CGEAHM CC(=O)c1ccc(C(=O)[N-]c2sccc2C#N)s1 ZINC000058162748 392112716 /nfs/dbraw/zinc/11/27/16/392112716.db2.gz VPMPJCBPYUCGBD-UHFFFAOYSA-N -1 3 276.342 3.136 50 30 CGEAHM C/N=C1\S/C(=C/c2c([O-])ccc3ccccc32)C(=O)N1C ZINC000101643335 397645492 /nfs/dbraw/zinc/64/54/92/397645492.db2.gz UBRFZFURLCJBNX-ZFCMMHTMSA-N -1 3 298.367 3.077 50 30 CGEAHM CC=CC=CC([O-])=C(C#N)c1nc2ccccc2o1 ZINC000049005399 416462018 /nfs/dbraw/zinc/46/20/18/416462018.db2.gz CJGUFQRQTZTHRV-DGUGFVOFSA-N -1 3 252.273 3.136 50 30 CGEAHM O=C1c2cc(Cl)ccc2O/C1=C\c1ccc(O)cc1[O-] ZINC000299738179 567148002 /nfs/dbraw/zinc/14/80/02/567148002.db2.gz GRUSCNWYMLHHNG-RZNTYIFUSA-N -1 3 288.686 3.367 50 30 CGEAHM COc1ccc(OC)c(/N=C/c2ccccc2[O-])c1 ZINC000095851153 185029817 /nfs/dbraw/zinc/02/98/17/185029817.db2.gz AVYZBJKQGNDSEQ-MHWRWJLKSA-N -1 3 257.289 3.160 50 30 CGEAHM O=[N+]([O-])c1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000013142118 344880630 /nfs/dbraw/zinc/88/06/30/344880630.db2.gz OTFSSODKJATZQV-UHFFFAOYSA-N -1 3 282.259 3.182 50 30 CGEAHM Cn1c(C=Nc2ccccc2[O-])nc2ccccc21 ZINC000252617909 377643137 /nfs/dbraw/zinc/64/31/37/377643137.db2.gz LBBDZNWXTHOYCT-UHFFFAOYSA-N -1 3 251.289 3.030 50 30 CGEAHM O=C(/C=C/c1ccccc1[O-])c1ccc2c(c1)OCO2 ZINC000051330029 392066875 /nfs/dbraw/zinc/06/68/75/392066875.db2.gz HZAYAYSAMKMROF-FNORWQNLSA-N -1 3 268.268 3.017 50 30 CGEAHM CC(C)c1csc(C(C#N)=C([O-])c2cccn2C)n1 ZINC000080457684 392221588 /nfs/dbraw/zinc/22/15/88/392221588.db2.gz XRENREDUQYSEPW-JTQLQIEISA-N -1 3 273.361 3.095 50 30 CGEAHM CN(/N=C/c1ccccc1[O-])C(=S)Nc1ccccc1 ZINC000670422482 543154852 /nfs/dbraw/zinc/15/48/52/543154852.db2.gz SDDIWLLDRUTGCK-LFIBNONCSA-N -1 3 285.372 3.055 50 30 CGEAHM Cc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc(F)cc1 ZINC000103503607 397649299 /nfs/dbraw/zinc/64/92/99/397649299.db2.gz GLYZGPFMZXUZJM-CQSZACIVSA-N -1 3 296.301 3.095 50 30 CGEAHM COc1ccc(C(=O)/C=C\c2ccccc2[O-])cc1 ZINC000005052258 170061842 /nfs/dbraw/zinc/06/18/42/170061842.db2.gz DPALPZWFXXPWMO-FLIBITNWSA-N -1 3 254.285 3.297 50 30 CGEAHM CCOc1cc(/C=N/c2ccc(C#N)cc2)ccc1[O-] ZINC000000096132 368287886 /nfs/dbraw/zinc/28/78/86/368287886.db2.gz ANJIODMXAGZNNJ-WOJGMQOQSA-N -1 3 266.300 3.413 50 30 CGEAHM CC(=O)Nc1nnc(SCCCc2ccccc2)[n-]1 ZINC000006498753 368567799 /nfs/dbraw/zinc/56/77/99/368567799.db2.gz JJAUBHJBEBPWNB-UHFFFAOYSA-N -1 3 276.365 3.138 50 30 CGEAHM CC(=O)Nc1nc(SCCCc2ccccc2)n[n-]1 ZINC000006498753 368567805 /nfs/dbraw/zinc/56/78/05/368567805.db2.gz JJAUBHJBEBPWNB-UHFFFAOYSA-N -1 3 276.365 3.138 50 30 CGEAHM CC(=O)Nc1n[n-]c(SCCCc2ccccc2)n1 ZINC000006498753 368567813 /nfs/dbraw/zinc/56/78/13/368567813.db2.gz JJAUBHJBEBPWNB-UHFFFAOYSA-N -1 3 276.365 3.138 50 30 CGEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1ccccc1F)O2 ZINC000011865210 368598626 /nfs/dbraw/zinc/59/86/26/368598626.db2.gz JTICUOGTNKCNJV-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 CGEAHM C/C(=N\[O-])C(C)(C)Nc1ccc(Br)cc1 ZINC000015923246 368704362 /nfs/dbraw/zinc/70/43/62/368704362.db2.gz FAQQORAEHCBLGB-RIYZIHGNSA-N -1 3 271.158 3.490 50 30 CGEAHM N/C(COc1ccc(-c2ccccc2)cc1Cl)=N\[O-] ZINC000019808482 368768301 /nfs/dbraw/zinc/76/83/01/368768301.db2.gz DSAQERBDDSZDCS-UHFFFAOYSA-N -1 3 276.723 3.132 50 30 CGEAHM N#CCCn1nc(-c2ccc3c(c2)CCC3)[n-]c1=S ZINC000078938941 541918151 /nfs/dbraw/zinc/91/81/51/541918151.db2.gz PWEKLRKQJUDRDV-UHFFFAOYSA-N -1 3 270.361 3.010 50 30 CGEAHM Cc1cccc(NC(=O)C(C#N)=C([O-])c2ccc(F)cc2)c1 ZINC000103503962 397649322 /nfs/dbraw/zinc/64/93/22/397649322.db2.gz NHTDUHBNKQTXMZ-HNNXBMFYSA-N -1 3 296.301 3.095 50 30 CGEAHM [O-]/N=C(/CCc1ccccc1)c1ccc2c(c1)OCCO2 ZINC000005682351 170127957 /nfs/dbraw/zinc/12/79/57/170127957.db2.gz AALSXVYLEMDJDV-SDXDJHTJSA-N -1 3 283.327 3.269 50 30 CGEAHM Cc1ccccc1C([O-])=C(C#N)c1ccc(F)cn1 ZINC000098016228 230391274 /nfs/dbraw/zinc/39/12/74/230391274.db2.gz WMVATWYLXUSEHP-CYBMUJFWSA-N -1 3 254.264 3.019 50 30 CGEAHM CSC(=S)C(=C[O-])c1ccc(Br)cc1 ZINC000003210656 344858159 /nfs/dbraw/zinc/85/81/59/344858159.db2.gz CIQJLKFLVZRJKD-SECBINFHSA-N -1 3 289.219 3.422 50 30 CGEAHM COc1cc(C(C)=N[O-])ccc1OCc1ccccc1 ZINC000390752154 346574453 /nfs/dbraw/zinc/57/44/53/346574453.db2.gz DPQDPRNUDZTVRI-UHFFFAOYSA-N -1 3 271.316 3.472 50 30 CGEAHM CCCOc1c(Cl)cc(/C=N/[O-])cc1OCC ZINC000002651896 368471640 /nfs/dbraw/zinc/47/16/40/368471640.db2.gz ARPJAYRTWFVXMT-RIYZIHGNSA-N -1 3 257.717 3.336 50 30 CGEAHM Cc1ccc(NC(=O)CCc2ccc(C#N)cc2)c([O-])c1 ZINC000010784749 368586576 /nfs/dbraw/zinc/58/65/76/368586576.db2.gz VUZIZGDGTMIFSV-UHFFFAOYSA-N -1 3 280.327 3.144 50 30 CGEAHM O=C(/C=C/c1cccc2c1OCCCO2)c1cccc([O-])c1 ZINC000053105389 369478448 /nfs/dbraw/zinc/47/84/48/369478448.db2.gz GRKMRUPXUDODAN-CMDGGOBGSA-N -1 3 296.322 3.450 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C\c1ccccc1[N+](=O)[O-] ZINC000069895276 369775010 /nfs/dbraw/zinc/77/50/10/369775010.db2.gz GSYQUVBJQMZITD-DHZHZOJOSA-N -1 3 281.267 3.123 50 30 CGEAHM Cc1cc([O-])ccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000003110105 134642644 /nfs/dbraw/zinc/64/26/44/134642644.db2.gz NYHVBZMJYXCLGX-UYRXBGFRSA-N -1 3 296.370 3.288 50 30 CGEAHM CCOC(=O)c1cccc(/N=C\c2ccccc2[O-])c1 ZINC000005111066 170067016 /nfs/dbraw/zinc/06/70/16/170067016.db2.gz NKZZZSBKNHXNBL-BOPFTXTBSA-N -1 3 269.300 3.320 50 30 CGEAHM Cc1ncc(CO)c(/C=N/c2cccc(Cl)c2C)c1[O-] ZINC000005110560 170067322 /nfs/dbraw/zinc/06/73/22/170067322.db2.gz HYZXPWCELBPLIE-CNHKJKLMSA-N -1 3 290.750 3.300 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc([O-])c1 ZINC000005379129 170091612 /nfs/dbraw/zinc/09/16/12/170091612.db2.gz IFNPZQMCRBTZBP-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM COc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1F ZINC000007909525 170307255 /nfs/dbraw/zinc/30/72/55/170307255.db2.gz VGOKWYYOPQPBAV-FNORWQNLSA-N -1 3 272.275 3.436 50 30 CGEAHM N#CC=C([O-])c1c[nH]c2cc(Br)ccc12 ZINC000035605868 172292571 /nfs/dbraw/zinc/29/25/71/172292571.db2.gz ZESUTWLLHSUQED-UHFFFAOYSA-N -1 3 263.094 3.027 50 30 CGEAHM O=C(/C=C\c1cnn(-c2ccccc2)c1)c1cccc([O-])c1 ZINC000096891388 185124972 /nfs/dbraw/zinc/12/49/72/185124972.db2.gz HFRKJBNABMPUKG-KTKRTIGZSA-N -1 3 290.322 3.474 50 30 CGEAHM N#Cc1ccc([N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005335527 283181660 /nfs/dbraw/zinc/18/16/60/283181660.db2.gz NZAAIYBEHOAXNB-UHFFFAOYSA-N -1 3 284.231 3.118 50 30 CGEAHM C/N=C1/S/C(=C\c2c([O-])ccc3ccccc32)C(=O)N1C ZINC000000977372 368399286 /nfs/dbraw/zinc/39/92/86/368399286.db2.gz UBRFZFURLCJBNX-ASTXAYLFSA-N -1 3 298.367 3.077 50 30 CGEAHM COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(OC)c1[O-] ZINC000012797856 368628378 /nfs/dbraw/zinc/62/83/78/368628378.db2.gz LZFGALICCBVDLY-AATRIKPKSA-N -1 3 288.299 3.207 50 30 CGEAHM COc1ccc([C@@H]2C[C@H]2/C(=N/[O-])c2ccccn2)cc1 ZINC000013123178 368643939 /nfs/dbraw/zinc/64/39/39/368643939.db2.gz OJGRNFVPEVPBEU-AYGAQVIVSA-N -1 3 268.316 3.072 50 30 CGEAHM C[C@]1(/C=N/[O-])CS/C(=N\Cc2ccccc2)S1 ZINC000017246537 368730254 /nfs/dbraw/zinc/73/02/54/368730254.db2.gz BKGLNULNPXFNNU-WHLZVDKPSA-N -1 3 266.391 3.241 50 30 CGEAHM CCOc1ccc(N=Cc2cccc([O-])c2O)cc1 ZINC000252461238 377623696 /nfs/dbraw/zinc/62/36/96/377623696.db2.gz LNZIWFOJJMYIKH-UHFFFAOYSA-N -1 3 257.289 3.247 50 30 CGEAHM Cc1ccc(-c2nn(-c3ccccc3)cc2C=N[O-])o1 ZINC000254381338 377705922 /nfs/dbraw/zinc/70/59/22/377705922.db2.gz LBTYFPIBXZXWOW-UHFFFAOYSA-N -1 3 267.288 3.249 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C/c1ccccc1[N+](=O)[O-] ZINC000011335886 285017444 /nfs/dbraw/zinc/01/74/44/285017444.db2.gz GSYQUVBJQMZITD-FLIBITNWSA-N -1 3 281.267 3.123 50 30 CGEAHM Nc1ccc(Cl)cc1[C@@]([O-])(C#CC1CC1)C(F)(F)F ZINC000022054357 391944632 /nfs/dbraw/zinc/94/46/32/391944632.db2.gz KEMUGFRERPPUHB-LBPRGKRZSA-N -1 3 289.684 3.086 50 30 in-vitro CGEAHM C[C@H](C#N)Sc1nnc([N-]c2ccccc2F)s1 ZINC000003469276 169890484 /nfs/dbraw/zinc/89/04/84/169890484.db2.gz TYGJKLCPUVVSJG-SSDOTTSWSA-N -1 3 280.353 3.425 50 30 CGEAHM O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc([O-])c1 ZINC000005156247 170071954 /nfs/dbraw/zinc/07/19/54/170071954.db2.gz HSQFWCRQYCGDOC-GQCTYLIASA-N -1 3 282.295 3.060 50 30 biogenic CGEAHM CCOc1[n-]c(=S)c(C#N)c(-c2ccccc2)c1C#N ZINC000038921979 174159456 /nfs/dbraw/zinc/15/94/56/174159456.db2.gz GNZKELASMNXPMU-UHFFFAOYSA-N -1 3 281.340 3.179 50 30 CGEAHM COc1cc2c(cc1OC)[C@H](c1ccccc1)C/C2=N\[O-] ZINC000013732813 277394914 /nfs/dbraw/zinc/39/49/14/277394914.db2.gz YEOQBMPIBWLDJL-ZSPVLXODSA-N -1 3 283.327 3.418 50 30 CGEAHM CCCCCCCCCCCCN1CC(=O)[N-]C1=O ZINC000002512264 528123932 /nfs/dbraw/zinc/12/39/32/528123932.db2.gz IHWNCNSXOZBQBX-UHFFFAOYSA-N -1 3 268.401 3.459 50 30 CGEAHM COc1cccc(/C=N/c2ccc(C#N)cc2)c1[O-] ZINC000000096105 368287985 /nfs/dbraw/zinc/28/79/85/368287985.db2.gz NLRSQJATJAWMAV-LICLKQGHSA-N -1 3 252.273 3.023 50 30 CGEAHM N#Cc1cc(F)cc(F)c1[N-]C(=O)c1cccs1 ZINC000000166573 368307481 /nfs/dbraw/zinc/30/74/81/368307481.db2.gz GGSZATNFTZGHTC-UHFFFAOYSA-N -1 3 264.256 3.150 50 30 CGEAHM [O-]c1ccccc1/C=N/N=C/c1ccccc1Cl ZINC000001709445 368434242 /nfs/dbraw/zinc/43/42/42/368434242.db2.gz ICABSMKUDLEVCA-CZCYGEDCSA-N -1 3 258.708 3.499 50 30 CGEAHM COc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1[O-] ZINC000013137336 368645080 /nfs/dbraw/zinc/64/50/80/368645080.db2.gz MVIINFNBVZHXFF-FNORWQNLSA-N -1 3 270.284 3.003 50 30 CGEAHM COc1cc(/C=N/[O-])ccc1OCc1cccc(F)c1 ZINC000016214801 368709638 /nfs/dbraw/zinc/70/96/38/368709638.db2.gz RWILEYPSQQLEAO-RQZCQDPDSA-N -1 3 275.279 3.221 50 30 CGEAHM C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[n-]c1=O ZINC000017968631 368736407 /nfs/dbraw/zinc/73/64/07/368736407.db2.gz QFXYHOORQFPEGM-UHFFFAOYSA-N -1 3 278.714 3.266 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C\c1ccc3c(c1)OCO3)O2 ZINC000002127366 291602571 /nfs/dbraw/zinc/60/25/71/291602571.db2.gz AWXYMGVAGFPRNB-VIZOYTHASA-N -1 3 296.278 3.046 50 30 CGEAHM COc1cccc(C=Nc2ccccc2C#N)c1[O-] ZINC000252461893 377623438 /nfs/dbraw/zinc/62/34/38/377623438.db2.gz NXKJGMWKPVRYME-UHFFFAOYSA-N -1 3 252.273 3.023 50 30 CGEAHM Cc1cc(C)n(N=Cc2c([O-])ccc3ccccc23)c(=O)c1 ZINC000252460040 377623932 /nfs/dbraw/zinc/62/39/32/377623932.db2.gz BCWIIYITFBTJCM-UHFFFAOYSA-N -1 3 292.338 3.206 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)s1 ZINC000103503968 397649310 /nfs/dbraw/zinc/64/93/10/397649310.db2.gz GLKJDTIJFQHHDD-ZDUSSCGKSA-N -1 3 298.367 3.326 50 30 CGEAHM COc1cc(C(=O)/C=C/c2ccccc2F)ccc1[O-] ZINC000008322731 170330904 /nfs/dbraw/zinc/33/09/04/170330904.db2.gz BJISXYFLYFYYCR-SOFGYWHQSA-N -1 3 272.275 3.436 50 30 CGEAHM [O-]c1ccccc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000004058889 230368057 /nfs/dbraw/zinc/36/80/57/230368057.db2.gz OJKPTUHPOLYREY-CNHKJKLMSA-N -1 3 281.237 3.252 50 30 CGEAHM CCOC(=O)c1ccc(NN=Cc2ccccc2[O-])cc1 ZINC000004344504 368543707 /nfs/dbraw/zinc/54/37/07/368543707.db2.gz STXIVCTVLKWSRD-GZTJUZNOSA-N -1 3 284.315 3.015 50 30 CGEAHM COc1ccccc1/C=C1\Oc2cc(C)cc([O-])c2C1=O ZINC000011865201 368598331 /nfs/dbraw/zinc/59/83/31/368598331.db2.gz FLMBIEKBHUOUKA-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 biogenic CGEAHM COc1ccccc1/C=C1\Oc2c(ccc([O-])c2C)C1=O ZINC000026461466 286489576 /nfs/dbraw/zinc/48/95/76/286489576.db2.gz NGXUIQKQVIBFIN-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 CGEAHM CC(C)Cc1nc(C([O-])=C(C#N)c2ccccn2)cs1 ZINC000049501183 416473397 /nfs/dbraw/zinc/47/33/97/416473397.db2.gz SQIFEEUVROFEPE-LLVKDONJSA-N -1 3 285.372 3.227 50 30 CGEAHM N#Cc1c([N-]C(=O)c2cccs2)oc2cccnc12 ZINC000004052778 368528717 /nfs/dbraw/zinc/52/87/17/368528717.db2.gz RCBIDKYYSPRWKJ-UHFFFAOYSA-N -1 3 269.285 3.013 50 30 CGEAHM N#Cc1c(=S)[nH]c2c(c1-c1ccc([O-])cc1)CCC2 ZINC000004278831 368540364 /nfs/dbraw/zinc/54/03/64/368540364.db2.gz OYOOJTBNRDYEGA-UHFFFAOYSA-N -1 3 268.341 3.477 50 30 CGEAHM C=CCOc1c(Cl)cc(/C=N/[O-])cc1OCC ZINC000013914628 368669824 /nfs/dbraw/zinc/66/98/24/368669824.db2.gz WJGAMUHMBYXZGH-RIYZIHGNSA-N -1 3 255.701 3.112 50 30 CGEAHM [O-]/N=C(/C=C/C(=N\O)c1ccccc1)c1ccccc1 ZINC000017148787 368728451 /nfs/dbraw/zinc/72/84/51/368728451.db2.gz BUVQFUKVZNDQAJ-VPFKSJBZSA-N -1 3 266.300 3.300 50 30 CGEAHM [O-]/N=C(\C=C\C(=N\O)c1ccccc1)c1ccccc1 ZINC000017148787 368728458 /nfs/dbraw/zinc/72/84/58/368728458.db2.gz BUVQFUKVZNDQAJ-VPFKSJBZSA-N -1 3 266.300 3.300 50 30 CGEAHM C=CCN(C(=O)c1cc(=O)c2ccccc2[n-]1)C1CCCC1 ZINC000057262949 369533912 /nfs/dbraw/zinc/53/39/12/369533912.db2.gz VAYNSPUYPJHFIX-UHFFFAOYSA-N -1 3 296.370 3.099 50 30 CGEAHM N#CCOc1ccccc1C=Nc1ccccc1[O-] ZINC000252628317 393125793 /nfs/dbraw/zinc/12/57/93/393125793.db2.gz SNMMNVNHFGDTOD-UHFFFAOYSA-N -1 3 252.273 3.045 50 30 CGEAHM Cc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc(F)cc1 ZINC000103503605 397649228 /nfs/dbraw/zinc/64/92/28/397649228.db2.gz GLYZGPFMZXUZJM-AWEZNQCLSA-N -1 3 296.301 3.095 50 30 CGEAHM CN(/N=C/c1c([O-])ccc2ccccc21)c1ccccn1 ZINC000005248163 170078824 /nfs/dbraw/zinc/07/88/24/170078824.db2.gz JIYRPFKBIGSNLW-XDHOZWIPSA-N -1 3 277.327 3.411 50 30 CGEAHM CCCCCCc1cc(/C(C)=N/[O-])c(O)cc1O ZINC000005418457 170096726 /nfs/dbraw/zinc/09/67/26/170096726.db2.gz IAQDOAZDQHZYFD-XNTDXEJSSA-N -1 3 251.326 3.419 50 30 CGEAHM N#CC=C([O-])c1c[nH]c2c1cccc2Br ZINC000035605872 172292736 /nfs/dbraw/zinc/29/27/36/172292736.db2.gz OYNXVZJENHJPBN-UHFFFAOYSA-N -1 3 263.094 3.027 50 30 CGEAHM COc1ccc(/C=C\C(=O)c2cccc([O-])c2)c(OC)c1 ZINC000096792711 230386091 /nfs/dbraw/zinc/38/60/91/230386091.db2.gz MMJHQICOQQTKCA-CLFYSBASSA-N -1 3 284.311 3.306 50 30 CGEAHM [S-]C1N=C(c2ccccc2)CC(c2ccccc2)=N1 ZINC000000479920 368376389 /nfs/dbraw/zinc/37/63/89/368376389.db2.gz LHHYEZUVQSAICV-MRXNPFEDSA-N -1 3 266.369 3.333 50 30 CGEAHM C=CCc1cccc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-] ZINC000003902928 368522991 /nfs/dbraw/zinc/52/29/91/368522991.db2.gz IOLHJWYEWHBPKC-WOJGMQOQSA-N -1 3 292.342 3.443 50 30 CGEAHM [O-]c1cc(O)ccc1/C=N/N=C1/C[C@H](c2ccccc2)N=N1 ZINC000004575248 368551231 /nfs/dbraw/zinc/55/12/31/368551231.db2.gz AWESEVIGGXETBK-DQTNCDJQSA-N -1 3 294.314 3.427 50 30 CGEAHM C#Cc1cccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000024346734 368831078 /nfs/dbraw/zinc/83/10/78/368831078.db2.gz XRCHWSOUMRUWML-UHFFFAOYSA-N -1 3 299.395 3.394 50 30 CGEAHM C=CCN(Cc1ccc(F)cc1)Cc1nc(C)ccc1[O-] ZINC000055182794 369512266 /nfs/dbraw/zinc/51/22/66/369512266.db2.gz MWFGIMIMVRKZGW-UHFFFAOYSA-N -1 3 286.350 3.423 50 30 CGEAHM [O-]c1ccc(Br)cc1C=Nc1ccccn1 ZINC000254371624 285383943 /nfs/dbraw/zinc/38/39/43/285383943.db2.gz RXKWERDYZGNGDB-UHFFFAOYSA-N -1 3 277.121 3.300 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000004470585 280259929 /nfs/dbraw/zinc/25/99/29/280259929.db2.gz AWXYMGVAGFPRNB-CHHVJCJISA-N -1 3 296.278 3.046 50 30 biogenic CGEAHM O=[N+]([O-])c1cc(/N=C/c2ccc([O-])cc2)ccc1F ZINC000601147055 347875188 /nfs/dbraw/zinc/87/51/88/347875188.db2.gz GKFONABYUZWFSC-OVCLIPMQSA-N -1 3 260.224 3.190 50 30 CGEAHM C/C(=N\Cc1ccc2c(c1)OCO2)c1ccccc1[O-] ZINC000000097720 368288460 /nfs/dbraw/zinc/28/84/60/368288460.db2.gz PTZNNSQNWBJDFK-GZTJUZNOSA-N -1 3 269.300 3.130 50 30 CGEAHM CCOc1ccc(/N=C/c2ccc(O)c([O-])c2)cc1 ZINC000000297563 368335583 /nfs/dbraw/zinc/33/55/83/368335583.db2.gz MSEALPWYWDSFQZ-MHWRWJLKSA-N -1 3 257.289 3.247 50 30 CGEAHM COc1cccc(C=Nc2ccc(C(C)=O)cc2)c1[O-] ZINC000002167533 368448169 /nfs/dbraw/zinc/44/81/69/368448169.db2.gz RNLPKRGMSYKQJE-LICLKQGHSA-N -1 3 269.300 3.354 50 30 CGEAHM CCS[C@H](C)C[C@H]1Cc2onc(C)c2/C(=N\[O-])C1 ZINC000013154772 368646107 /nfs/dbraw/zinc/64/61/07/368646107.db2.gz WSPHPYGXDDGWJW-CRPHWPJVSA-N -1 3 268.382 3.255 50 30 CGEAHM CCC[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2C#N)C1 ZINC000062878020 369631135 /nfs/dbraw/zinc/63/11/35/369631135.db2.gz BYUODJLSBRXZBQ-QGZVFWFLSA-N -1 3 286.375 3.025 50 30 CGEAHM CCCOc1c(Br)cc(/C=N/[O-])cc1OC ZINC000100182677 370274254 /nfs/dbraw/zinc/27/42/54/370274254.db2.gz SCTSKSMXYFYWOO-NTUHNPAUSA-N -1 3 288.141 3.055 50 30 CGEAHM CCOc1ccc(O)c(C=Nc2ccc([O-])cc2)c1 ZINC000254822886 377714870 /nfs/dbraw/zinc/71/48/70/377714870.db2.gz ZRJJDXGCWXTFDV-UHFFFAOYSA-N -1 3 257.289 3.247 50 30 CGEAHM COc1cccc(/C=C/C(=O)c2cccc([O-])c2)c1OC ZINC000008322394 397603661 /nfs/dbraw/zinc/60/36/61/397603661.db2.gz VNHDCNXSQATWSW-MDZDMXLPSA-N -1 3 284.311 3.306 50 30 CGEAHM N#Cc1c([N-]C(=O)c2ccco2)sc2c1CCCC2 ZINC000000342382 283080995 /nfs/dbraw/zinc/08/09/95/283080995.db2.gz YUNCXWHACRSKKB-UHFFFAOYSA-N -1 3 272.329 3.344 50 30 CGEAHM Cc1c(/N=C/c2ccc([O-])cc2O)cccc1[N+](=O)[O-] ZINC000000273963 368331174 /nfs/dbraw/zinc/33/11/74/368331174.db2.gz FFIUPJVDRBDRII-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM Cc1c(/N=C/c2ccc(O)cc2[O-])cccc1[N+](=O)[O-] ZINC000000273963 368331178 /nfs/dbraw/zinc/33/11/78/368331178.db2.gz FFIUPJVDRBDRII-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM CC(=O)Nc1ccc(/C=N/c2ccccc2[O-])cc1 ZINC000071771064 392191191 /nfs/dbraw/zinc/19/11/91/392191191.db2.gz UWIFHNOOUKZTBV-MHWRWJLKSA-N -1 3 254.289 3.101 50 30 CGEAHM CC=CC=CC([O-])=C(C#N)c1nc2ccccc2o1 ZINC000058209781 397637068 /nfs/dbraw/zinc/63/70/68/397637068.db2.gz CJGUFQRQTZTHRV-CUXVHTKASA-N -1 3 252.273 3.136 50 30 CGEAHM CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc([O-])cc1 ZINC000055031611 518464382 /nfs/dbraw/zinc/46/43/82/518464382.db2.gz IEAGPKOKOOCLPU-XNTDXEJSSA-N -1 3 271.276 3.137 50 30 CGEAHM [O-]c1ccc(Br)cc1/C=N/Cc1ccncc1 ZINC000000098028 368288415 /nfs/dbraw/zinc/28/84/15/368288415.db2.gz BZCJALRWDHLHHV-CXUHLZMHSA-N -1 3 291.148 3.169 50 30 CGEAHM O=C([O-])CCCCCN=C1CCCc2ccccc2N1 ZINC000001826128 368438062 /nfs/dbraw/zinc/43/80/62/368438062.db2.gz ZOQAJOZSAUEUGS-UHFFFAOYSA-N -1 3 274.364 3.478 50 30 biogenic CGEAHM N/C(=N/[O-])c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000004394823 368546336 /nfs/dbraw/zinc/54/63/36/368546336.db2.gz GQLWJSLITHXMLU-UHFFFAOYSA-N -1 3 298.129 3.275 50 30 CGEAHM COC(=O)c1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1 ZINC000011336004 368590665 /nfs/dbraw/zinc/59/06/65/368590665.db2.gz MYNRJHKKPLBHQI-UKTHLTGXSA-N -1 3 294.306 3.001 50 30 CGEAHM COc1ccc([C@H]2C[C@@H]2/C(=N/[O-])c2ccccn2)cc1 ZINC000013123177 368643574 /nfs/dbraw/zinc/64/35/74/368643574.db2.gz OJGRNFVPEVPBEU-OFXSGMSSSA-N -1 3 268.316 3.072 50 30 CGEAHM O=C(C/C=N\[O-])Nc1ccc(Oc2ccccc2)cc1 ZINC000013545411 368655785 /nfs/dbraw/zinc/65/57/85/368655785.db2.gz AZQDJUFJDDWQLR-WJDWOHSUSA-N -1 3 270.288 3.268 50 30 CGEAHM COc1ccc(OC)c(C/N=C/c2ccccc2[O-])c1 ZINC000027069400 368868165 /nfs/dbraw/zinc/86/81/65/368868165.db2.gz QLQLQBHDRSMIHB-LICLKQGHSA-N -1 3 271.316 3.029 50 30 CGEAHM O=C(CSC(c1ccccc1)c1ccccc1)N[O-] ZINC000063110803 369641021 /nfs/dbraw/zinc/64/10/21/369641021.db2.gz UZYHNABIVREYIR-UHFFFAOYSA-N -1 3 273.357 3.015 50 30 CGEAHM COc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1OC ZINC000069811614 369771958 /nfs/dbraw/zinc/77/19/58/369771958.db2.gz GCHAWWNSDXOWEC-WQLSENKSSA-N -1 3 296.322 3.232 50 30 CGEAHM Cc1cc2nc(C=C([O-])c3ccccc3)c(=O)[nH]c2cc1C ZINC000101007830 370285926 /nfs/dbraw/zinc/28/59/26/370285926.db2.gz FLOVNBPPPHTIDC-MHWRWJLKSA-N -1 3 292.338 3.434 50 30 CGEAHM [O-]c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000254043426 377703421 /nfs/dbraw/zinc/70/34/21/377703421.db2.gz MKWMJLJVBCWMHC-UHFFFAOYSA-N -1 3 269.329 3.448 50 30 CGEAHM C=C(C)C(=O)Nc1ccc([O-])c(-c2nc3ccccc3[nH]2)c1 ZINC000000246174 169586005 /nfs/dbraw/zinc/58/60/05/169586005.db2.gz BQQSSZLXYWTPIA-UHFFFAOYSA-N -1 3 293.326 3.450 50 30 CGEAHM Cc1ccccc1NC(=O)C(=O)C=C([O-])c1ccccc1 ZINC000100563514 392267122 /nfs/dbraw/zinc/26/71/22/392267122.db2.gz MEDHIISACLXRMN-WJDWOHSUSA-N -1 3 281.311 3.258 50 30 CGEAHM CCC(=O)C=C([O-])c1ccc(Br)cc1 ZINC000101034675 397644356 /nfs/dbraw/zinc/64/43/56/397644356.db2.gz RWXDTFARANDNOI-JXMROGBWSA-N -1 3 255.111 3.484 50 30 biogenic CGEAHM CCC([O-])=CC(=O)c1ccc(Br)cc1 ZINC000101034675 397644358 /nfs/dbraw/zinc/64/43/58/397644358.db2.gz RWXDTFARANDNOI-JXMROGBWSA-N -1 3 255.111 3.484 50 30 biogenic CGEAHM CC(C)Cc1nc(C([O-])=C(C#N)c2ccccn2)cs1 ZINC000049501181 416473650 /nfs/dbraw/zinc/47/36/50/416473650.db2.gz SQIFEEUVROFEPE-NSHDSACASA-N -1 3 285.372 3.227 50 30 CGEAHM Fc1ccccc1C=N[N-]c1nc2ccccc2o1 ZINC000003909486 294770133 /nfs/dbraw/zinc/77/01/33/294770133.db2.gz DODROLSCGPHEPQ-CXUHLZMHSA-N -1 3 255.252 3.413 50 30 CGEAHM CC(=N[O-])C(C)=NN=C(C)C(C)=NOCc1ccccc1 ZINC000254582493 640912832 /nfs/dbraw/zinc/91/28/32/640912832.db2.gz OYVWHZKSOUHXEW-UHFFFAOYSA-N -1 3 288.351 3.266 50 30 CGEAHM COc1ccc(/C=C2\Oc3cc(C)cc([O-])c3C2=O)cc1 ZINC000011865203 368598491 /nfs/dbraw/zinc/59/84/91/368598491.db2.gz AUDKNHPUQNWHBZ-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 biogenic CGEAHM CC(=O)Nc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1 ZINC000012974312 368637573 /nfs/dbraw/zinc/63/75/73/368637573.db2.gz GEFPZLQTNMQVKI-JXMROGBWSA-N -1 3 281.311 3.247 50 30 CGEAHM CCOc1cc(-c2cc(C(C)C)nc(N)c2C#N)ccc1[O-] ZINC000067790168 369728830 /nfs/dbraw/zinc/72/88/30/369728830.db2.gz FWWDSXOHQBNECY-UHFFFAOYSA-N -1 3 297.358 3.430 50 30 CGEAHM COc1cccc([O-])c1/C=C/C(=O)c1ccccc1 ZINC000095100005 370176618 /nfs/dbraw/zinc/17/66/18/370176618.db2.gz HXAZTZBBKKVGHH-ZHACJKMWSA-N -1 3 254.285 3.297 50 30 CGEAHM COc1cc(/N=C/c2ccccc2[O-])cc(OC)c1 ZINC000100037351 370270666 /nfs/dbraw/zinc/27/06/66/370270666.db2.gz NREPXPYVXIADHY-MHWRWJLKSA-N -1 3 257.289 3.160 50 30 CGEAHM CO/C(=C\c1ccccc1[O-])C(=O)c1ccccc1 ZINC000215999324 376157570 /nfs/dbraw/zinc/15/75/70/376157570.db2.gz NTRKVFVYJCJKCU-PTNGSMBKSA-N -1 3 254.285 3.262 50 30 CGEAHM C[C@@H]1CC(=O)N([O-])C1(Cc1ccccc1)Cc1ccccc1 ZINC000004526649 296269269 /nfs/dbraw/zinc/26/92/69/296269269.db2.gz BVVLZLOVQSQCCE-OAHLLOKOSA-N -1 3 295.382 3.468 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C/c1cccc(F)c1 ZINC000011335941 285017231 /nfs/dbraw/zinc/01/72/31/285017231.db2.gz ROKUHYPOXLIHJK-XFFZJAGNSA-N -1 3 254.260 3.354 50 30 CGEAHM COc1cccc(/C=C2\Oc3cc(C)cc([O-])c3C2=O)c1 ZINC000011865202 278007138 /nfs/dbraw/zinc/00/71/38/278007138.db2.gz OKMAMNMKNSAGCW-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 biogenic CGEAHM [O-]c1ccc(Br)cc1/C=N/Cc1cccnc1 ZINC000000097998 368288286 /nfs/dbraw/zinc/28/82/86/368288286.db2.gz SSJLADKOGNYPCK-CXUHLZMHSA-N -1 3 291.148 3.169 50 30 CGEAHM [S-]C1N=C(c2ccccc2)CC(c2ccccc2)=N1 ZINC000000479918 368377080 /nfs/dbraw/zinc/37/70/80/368377080.db2.gz LHHYEZUVQSAICV-INIZCTEOSA-N -1 3 266.369 3.333 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N\C[C@@H]1CCCO1 ZINC000012360333 368609381 /nfs/dbraw/zinc/60/93/81/368609381.db2.gz YDNZNCPBDSCZFD-MFVBVHDHSA-N -1 3 255.317 3.143 50 30 CGEAHM CSc1ccc(C#N)cc1[N-]C(=O)c1scnc1C ZINC000069600060 369764372 /nfs/dbraw/zinc/76/43/72/369764372.db2.gz IAOSBADICSGHBZ-UHFFFAOYSA-N -1 3 289.385 3.297 50 30 CGEAHM COc1ccc(C/C(=N\[O-])c2ccc(OC)cc2)cc1 ZINC000100337888 370276952 /nfs/dbraw/zinc/27/69/52/370276952.db2.gz HQIRMFJXORPNQN-WUKNDPDISA-N -1 3 271.316 3.125 50 30 CGEAHM Cc1ccc(N=Cc2ccc(O)c([O-])c2O)cc1F ZINC000254667486 377711594 /nfs/dbraw/zinc/71/15/94/377711594.db2.gz AVDUKHVQFVPSRN-UHFFFAOYSA-N -1 3 261.252 3.002 50 30 CGEAHM COc1cc(/C=C\C(=O)c2ccsc2)cc(OC)c1[O-] ZINC000096256345 392246810 /nfs/dbraw/zinc/24/68/10/392246810.db2.gz XCCKMUAGENKQIZ-ARJAWSKDSA-N -1 3 290.340 3.367 50 30 CGEAHM N#Cc1c([N-]C(=O)C(F)(F)F)sc2c1CCCCC2 ZINC000004837437 170026893 /nfs/dbraw/zinc/02/68/93/170026893.db2.gz OJBFEJPFDPPTIL-UHFFFAOYSA-N -1 3 288.294 3.389 50 30 CGEAHM COc1cc(/N=C\c2ccccc2[O-])cc(OC)c1 ZINC000005287267 170083233 /nfs/dbraw/zinc/08/32/33/170083233.db2.gz NREPXPYVXIADHY-YBEGLDIGSA-N -1 3 257.289 3.160 50 30 CGEAHM CCOc1cc(/C=N/c2ccc([O-])cc2)ccc1O ZINC000044122545 175143140 /nfs/dbraw/zinc/14/31/40/175143140.db2.gz SFFHHNWAGMZLCZ-MHWRWJLKSA-N -1 3 257.289 3.247 50 30 CGEAHM CCOc1cc(/C=N\[O-])ccc1OCc1ccccc1C#N ZINC000004681388 260016101 /nfs/dbraw/zinc/01/61/01/260016101.db2.gz QORUGMCVLFNHOU-ODLFYWEKSA-N -1 3 296.326 3.344 50 30 CGEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1ccccc1)O2 ZINC000011865197 280671734 /nfs/dbraw/zinc/67/17/34/280671734.db2.gz LRUIUQXCXBZLKW-ZROIWOOFSA-N -1 3 252.269 3.317 50 30 biogenic CGEAHM CC(=NNc1cccc([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000254628884 640913731 /nfs/dbraw/zinc/91/37/31/640913731.db2.gz LDCXXHWSEKXUOB-UHFFFAOYSA-N -1 3 271.276 3.137 50 30 CGEAHM CCOC(=O)c1cccc(/N=C/c2ccccc2[O-])c1 ZINC000100037367 370270656 /nfs/dbraw/zinc/27/06/56/370270656.db2.gz NKZZZSBKNHXNBL-GZTJUZNOSA-N -1 3 269.300 3.320 50 30 CGEAHM CCCOc1c(Cl)cc(C=N[O-])cc1OCC ZINC000249769559 377530337 /nfs/dbraw/zinc/53/03/37/377530337.db2.gz ARPJAYRTWFVXMT-UHFFFAOYSA-N -1 3 257.717 3.336 50 30 CGEAHM O=C1[N-]/C(=N/c2ccccc2)S[C@H]1Cc1ccccc1 ZINC000013477843 284854986 /nfs/dbraw/zinc/85/49/86/284854986.db2.gz PPDYGCWUBUMCPQ-AWEZNQCLSA-N -1 3 282.368 3.148 50 30 CGEAHM COc1cc(C(=O)/C=C\c2ccc(F)cc2)ccc1[O-] ZINC000033466946 171804509 /nfs/dbraw/zinc/80/45/09/171804509.db2.gz DQFFJCPPUCZRKT-YWEYNIOJSA-N -1 3 272.275 3.436 50 30 CGEAHM CN1CCc2c(C#N)c(/N=C/c3ccccc3[O-])sc2C1 ZINC000004739505 277186895 /nfs/dbraw/zinc/18/68/95/277186895.db2.gz OFTYEOABXZHFGG-GIJQJNRQSA-N -1 3 297.383 3.064 50 30 CGEAHM CSc1nnc(NC(=O)C=Cc2cccc(C)c2)[n-]1 ZINC000062581544 526206868 /nfs/dbraw/zinc/20/68/68/526206868.db2.gz LKJGVIHQKJCTCM-VOTSOKGWSA-N -1 3 274.349 3.136 50 30 CGEAHM CSc1n[n-]c(NC(=O)C=Cc2cccc(C)c2)n1 ZINC000062581544 526206874 /nfs/dbraw/zinc/20/68/74/526206874.db2.gz LKJGVIHQKJCTCM-VOTSOKGWSA-N -1 3 274.349 3.136 50 30 CGEAHM CSc1nc(NC(=O)C=Cc2cccc(C)c2)n[n-]1 ZINC000062581544 526206881 /nfs/dbraw/zinc/20/68/81/526206881.db2.gz LKJGVIHQKJCTCM-VOTSOKGWSA-N -1 3 274.349 3.136 50 30 CGEAHM COc1ccc(/C=N/c2ccc([O-])cc2)cc1OC ZINC000000294441 368334872 /nfs/dbraw/zinc/33/48/72/368334872.db2.gz IYEYNXRUMDCYGJ-MHWRWJLKSA-N -1 3 257.289 3.160 50 30 CGEAHM COc1cc(/C=C2\Cc3ccccc3C2=O)cc(OC)c1[O-] ZINC000003291736 368500357 /nfs/dbraw/zinc/50/03/57/368500357.db2.gz GTKZOZHCPXVOKP-NTUHNPAUSA-N -1 3 296.322 3.232 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc([O-])c1O ZINC000004656635 368554142 /nfs/dbraw/zinc/55/41/42/368554142.db2.gz FSPIYLYXWZJQRE-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(O)c1[O-] ZINC000004656635 368554148 /nfs/dbraw/zinc/55/41/48/368554148.db2.gz FSPIYLYXWZJQRE-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM COc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1OC ZINC000011335888 368590295 /nfs/dbraw/zinc/59/02/95/368590295.db2.gz HBMPJHDILFKCDD-FMIVXFBMSA-N -1 3 296.322 3.232 50 30 CGEAHM Cc1ccc(-c2nc(/C=N/[O-])n(-c3ccccc3)n2)cc1 ZINC000032593330 368936997 /nfs/dbraw/zinc/93/69/97/368936997.db2.gz KLFSJYVPRDIYGR-GZTJUZNOSA-N -1 3 278.315 3.051 50 30 CGEAHM Cc1cc(C(C#N)=C([O-])c2ccc(Cl)cc2)nc(C)n1 ZINC000041574347 369192103 /nfs/dbraw/zinc/19/21/03/369192103.db2.gz WSAPTOZIMQJYHX-CYBMUJFWSA-N -1 3 285.734 3.237 50 30 CGEAHM [O-]/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl ZINC000100037594 370270201 /nfs/dbraw/zinc/27/02/01/370270201.db2.gz WDFDJSRQMAZXEJ-RVDMUPIBSA-N -1 3 270.119 3.068 50 30 CGEAHM Cc1ccc(C=NNC([S-])=NC2CCCCC2)o1 ZINC000013879003 260076631 /nfs/dbraw/zinc/07/66/31/260076631.db2.gz PFFACAUEOWYDHH-NTEUORMPSA-N -1 3 265.382 3.130 50 30 CGEAHM CC(C)(C)/N=C/c1cc(Br)ccc1[O-] ZINC000000046149 277127652 /nfs/dbraw/zinc/12/76/52/277127652.db2.gz NHQOUGCHFVEMRF-NTUHNPAUSA-N -1 3 256.143 3.372 50 30 CGEAHM Cc1c2c(c(C)n1/N=C/c1ccccc1[O-])c(C)nnc2C ZINC000000520068 280259885 /nfs/dbraw/zinc/25/98/85/280259885.db2.gz DAGGDLUMQDYGAL-GIJQJNRQSA-N -1 3 294.358 3.253 50 30 CGEAHM Cc1c(/N=C/c2ccccc2[O-])cccc1[N+](=O)[O-] ZINC000000066086 368281968 /nfs/dbraw/zinc/28/19/68/368281968.db2.gz IMYQJWJDMJPBKK-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM COc1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)c(OC)c1 ZINC000011335902 368590456 /nfs/dbraw/zinc/59/04/56/368590456.db2.gz PHKMEBMTSSVWGC-XYOKQWHBSA-N -1 3 296.322 3.232 50 30 CGEAHM C/N=C1/S/C(=C/c2c([O-])ccc3ccccc32)C(=O)N1C ZINC000034222241 368972815 /nfs/dbraw/zinc/97/28/15/368972815.db2.gz UBRFZFURLCJBNX-WNBKNDGGSA-N -1 3 298.367 3.077 50 30 CGEAHM CC(=CN=Nc1cn[n-]c(=O)c1Cl)Cc1ccccc1 ZINC000031858814 368919484 /nfs/dbraw/zinc/91/94/84/368919484.db2.gz IIERGTIBWDBEKG-WOAIVXIPSA-N -1 3 288.738 3.337 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C/c1csc([N+](=O)[O-])c1 ZINC000077181971 541911722 /nfs/dbraw/zinc/91/17/22/541911722.db2.gz MPWXRHVUDPXNIF-WTKPLQERSA-N -1 3 287.296 3.184 50 30 CGEAHM CC(C)(C)[C@H](OC(=O)c1ccc(C#N)[n-]1)C(F)(F)F ZINC000132902590 542077317 /nfs/dbraw/zinc/07/73/17/542077317.db2.gz CIHMPYPESWGUAO-JTQLQIEISA-N -1 3 274.242 3.020 50 30 CGEAHM CCOc1cc(C=N[O-])cc(Br)c1OCC ZINC000250395647 377558617 /nfs/dbraw/zinc/55/86/17/377558617.db2.gz ONXURFHOFCQMLV-UHFFFAOYSA-N -1 3 288.141 3.055 50 30 CGEAHM CC(=Nc1nc2ccccc2n1C)c1ccccc1[O-] ZINC000252624270 377643099 /nfs/dbraw/zinc/64/30/99/377643099.db2.gz PKMDUMLDNLWZJV-UHFFFAOYSA-N -1 3 265.316 3.420 50 30 CGEAHM CSc1nnc(NC(=O)C=Cc2cccc(C)c2)[n-]1 ZINC000096314875 256773099 /nfs/dbraw/zinc/77/30/99/256773099.db2.gz LKJGVIHQKJCTCM-SREVYHEPSA-N -1 3 274.349 3.136 50 30 CGEAHM CSc1n[n-]c(NC(=O)C=Cc2cccc(C)c2)n1 ZINC000096314875 256773101 /nfs/dbraw/zinc/77/31/01/256773101.db2.gz LKJGVIHQKJCTCM-SREVYHEPSA-N -1 3 274.349 3.136 50 30 CGEAHM CSc1nc(NC(=O)C=Cc2cccc(C)c2)n[n-]1 ZINC000096314875 256773103 /nfs/dbraw/zinc/77/31/03/256773103.db2.gz LKJGVIHQKJCTCM-SREVYHEPSA-N -1 3 274.349 3.136 50 30 CGEAHM CCCCC/C(=N\[O-])c1ccc(OC)cc1OC ZINC000005417781 170096663 /nfs/dbraw/zinc/09/66/63/170096663.db2.gz PLLMZHSLPZJRAT-FYWRMAATSA-N -1 3 251.326 3.462 50 30 CGEAHM CCC(C)(C)c1cc(-c2ccc([O-])c(O)c2)c(C#N)c(N)n1 ZINC000071715258 176249467 /nfs/dbraw/zinc/24/94/67/176249467.db2.gz IEKGPJUBHLLYIU-UHFFFAOYSA-N -1 3 297.358 3.301 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000026461454 280259832 /nfs/dbraw/zinc/25/98/32/280259832.db2.gz PYVVWPPCHFSRLB-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 CGEAHM COc1ccc(C(=O)/C=C\c2ccccc2[O-])cc1OC ZINC000033750700 523544157 /nfs/dbraw/zinc/54/41/57/523544157.db2.gz HRNFCBLCRKYODN-CLFYSBASSA-N -1 3 284.311 3.306 50 30 CGEAHM Cc1cc(C(=O)/C=C\c2ccnn2C(C)C)cc(O)c1[O-] ZINC000606445632 348184755 /nfs/dbraw/zinc/18/47/55/348184755.db2.gz WMHXUBIJVDSCAF-PLNGDYQASA-N -1 3 286.331 3.080 50 30 CGEAHM C[C@@H](C#N)Sc1nnc([N-]c2ccccc2F)s1 ZINC000003469271 368509698 /nfs/dbraw/zinc/50/96/98/368509698.db2.gz TYGJKLCPUVVSJG-ZETCQYMHSA-N -1 3 280.353 3.425 50 30 CGEAHM Cc1cc(N=Cc2cc(Br)ccc2[O-])no1 ZINC000252603246 377640181 /nfs/dbraw/zinc/64/01/81/377640181.db2.gz FPFBEVQHLLUVKZ-UHFFFAOYSA-N -1 3 281.109 3.202 50 30 CGEAHM O=C([N-]c1nnc2ccccn21)C(F)(F)c1ccccc1 ZINC000044500737 175185520 /nfs/dbraw/zinc/18/55/20/175185520.db2.gz BDIANRNSBDBFFZ-UHFFFAOYSA-N -1 3 288.257 3.109 50 30 CGEAHM COc1cccc(/C=C2/Cc3c(cccc3[O-])C2=O)c1 ZINC000096931917 277451732 /nfs/dbraw/zinc/45/17/32/277451732.db2.gz DPAZIDPQVDSPSX-WQLSENKSSA-N -1 3 266.296 3.223 50 30 CGEAHM C[C@H](NC(=O)c1cccc(O)c1[O-])c1cccc(C#N)c1 ZINC000328600134 525918804 /nfs/dbraw/zinc/91/88/04/525918804.db2.gz VTMUIFOZCWIXDF-JTQLQIEISA-N -1 3 282.299 3.035 50 30 CGEAHM O=C1c2cccc(Cl)c2O/C1=C\c1ccc([O-])c(O)c1 ZINC000299738181 567148322 /nfs/dbraw/zinc/14/83/22/567148322.db2.gz GVOIHJGFQFFGIU-QPEQYQDCSA-N -1 3 288.686 3.367 50 30 CGEAHM COc1ccc(/C=N/[O-])cc1OCc1ccccc1 ZINC000011895325 368598403 /nfs/dbraw/zinc/59/84/03/368598403.db2.gz JQROGBWOMGLWJX-MHWRWJLKSA-N -1 3 257.289 3.082 50 30 CGEAHM COc1cccc(/C=N/c2ccccc2C#N)c1[O-] ZINC000013130066 368643481 /nfs/dbraw/zinc/64/34/81/368643481.db2.gz NXKJGMWKPVRYME-LICLKQGHSA-N -1 3 252.273 3.023 50 30 CGEAHM COc1cc(/C(C)=N\[O-])ccc1OCc1ccccc1 ZINC000019809208 368769143 /nfs/dbraw/zinc/76/91/43/368769143.db2.gz DPQDPRNUDZTVRI-ATVHPVEESA-N -1 3 271.316 3.472 50 30 CGEAHM CCOc1ccc(C=NNc2nc3ccccc3[nH]2)c([O-])c1 ZINC000254625714 377711088 /nfs/dbraw/zinc/71/10/88/377711088.db2.gz ZITUFMBYLWSRPC-UHFFFAOYSA-N -1 3 296.330 3.113 50 30 CGEAHM O=C(/C=C/c1cnn(-c2ccccc2)c1)c1cccc([O-])c1 ZINC000007909538 170307352 /nfs/dbraw/zinc/30/73/52/170307352.db2.gz HFRKJBNABMPUKG-MDZDMXLPSA-N -1 3 290.322 3.474 50 30 CGEAHM COc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)cc1 ZINC000008657143 170344265 /nfs/dbraw/zinc/34/42/65/170344265.db2.gz FSOXMTPAWNDEOH-GDNBJRDFSA-N -1 3 294.310 3.476 50 30 CGEAHM COc1ccc2c(c1)O/C(=C\c1ccc([O-])cc1)C2=O ZINC000011865133 277970289 /nfs/dbraw/zinc/97/02/89/277970289.db2.gz MFVPNDADRDUDMC-NVNXTCNLSA-N -1 3 268.268 3.017 50 30 biogenic CGEAHM Cn1ccc2c1cccc2C([O-])=C(C#N)c1ccccn1 ZINC000098013021 230390381 /nfs/dbraw/zinc/39/03/81/230390381.db2.gz GIFFPLLDFZQYJZ-CQSZACIVSA-N -1 3 275.311 3.063 50 30 CGEAHM Cc1cc(C(=O)/C=C/c2ccnn2C(C)C)cc(O)c1[O-] ZINC000585136214 346725335 /nfs/dbraw/zinc/72/53/35/346725335.db2.gz WMHXUBIJVDSCAF-SNAWJCMRSA-N -1 3 286.331 3.080 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N\CCOC[C@H]1CCCO1 ZINC000606443663 348184294 /nfs/dbraw/zinc/18/42/94/348184294.db2.gz QOSAPWKMHHALFC-VUFYJBQKSA-N -1 3 299.370 3.160 50 30 CGEAHM [O-]c1ccccc1C=NNc1ccc2ccccc2n1 ZINC000017020554 368725804 /nfs/dbraw/zinc/72/58/04/368725804.db2.gz DWLVYMCSQRJOBF-BOPFTXTBSA-N -1 3 263.300 3.386 50 30 CGEAHM C=CCSc1ccccc1[N-]C(=O)c1cnsn1 ZINC000040150800 369152301 /nfs/dbraw/zinc/15/23/01/369152301.db2.gz SEJKPFMRYMNJQV-UHFFFAOYSA-N -1 3 277.374 3.069 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2)s1 ZINC000103504172 397648962 /nfs/dbraw/zinc/64/89/62/397648962.db2.gz GPZUMQBCHLTSKH-GFCCVEGCSA-N -1 3 284.340 3.018 50 30 CGEAHM CC(=O)N1CCCc2cc(/N=C/c3ccc([O-])cc3)ccc21 ZINC000071771700 278032371 /nfs/dbraw/zinc/03/23/71/278032371.db2.gz DHVNPTWVFFEAHN-XDHOZWIPSA-N -1 3 294.354 3.442 50 30 CGEAHM COc1ccc(C=N[N-]c2nc3ccccc3o2)cc1OC ZINC000013151998 344880945 /nfs/dbraw/zinc/88/09/45/344880945.db2.gz YRONOUXWYIBQQO-UHFFFAOYSA-N -1 3 297.314 3.291 50 30 CGEAHM Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([O-])cc1O ZINC000000561253 368387501 /nfs/dbraw/zinc/38/75/01/368387501.db2.gz OHGBEXURQXMCFU-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(O)cc1[O-] ZINC000000561253 368387504 /nfs/dbraw/zinc/38/75/04/368387504.db2.gz OHGBEXURQXMCFU-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM C/C(=N/[O-])c1cccc(N2Cc3ccccc3C2)c1 ZINC000015986862 368705797 /nfs/dbraw/zinc/70/57/97/368705797.db2.gz LABPTVBJROJJKY-ATVHPVEESA-N -1 3 252.317 3.405 50 30 CGEAHM Cc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)c(C)c1 ZINC000017720083 368733269 /nfs/dbraw/zinc/73/32/69/368733269.db2.gz DPEUZSMQOMEABG-YBEGLDIGSA-N -1 3 292.338 3.434 50 30 CGEAHM COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/[O-] ZINC000100049068 370270026 /nfs/dbraw/zinc/27/00/26/370270026.db2.gz SJOCPYUKFOTDAN-ZSOIEALJSA-N -1 3 299.417 3.407 50 30 CGEAHM [O-]c1ccc(/C=N/c2cccc3ncccc23)c(O)c1 ZINC000100706790 370281844 /nfs/dbraw/zinc/28/18/44/370281844.db2.gz FUNZVMDJAHYSOY-VCHYOVAHSA-N -1 3 264.284 3.397 50 30 CGEAHM [O-]c1cc(O)ccc1/C=N/c1cccc2ncccc12 ZINC000100706790 370281847 /nfs/dbraw/zinc/28/18/47/370281847.db2.gz FUNZVMDJAHYSOY-VCHYOVAHSA-N -1 3 264.284 3.397 50 30 CGEAHM CC1(C)Cc2ccccc2C(NN=Cc2ccccc2[O-])=N1 ZINC000252590203 377641719 /nfs/dbraw/zinc/64/17/19/377641719.db2.gz ARACHFZUFSXQHQ-UHFFFAOYSA-N -1 3 293.370 3.097 50 30 CGEAHM N#Cc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1 ZINC000069878581 392175457 /nfs/dbraw/zinc/17/54/57/392175457.db2.gz ODIOVEURIXLCDR-MDWZMJQESA-N -1 3 261.280 3.086 50 30 CGEAHM Cc1cc(C)nc(N=NCc2c([O-])ccc3ccccc32)n1 ZINC000005157921 170071670 /nfs/dbraw/zinc/07/16/70/170071670.db2.gz QCQROWBWQSSSTI-VCHYOVAHSA-N -1 3 292.342 3.398 50 30 CGEAHM CCOc1cccc(/C=N/c2ccc(C#N)cc2)c1[O-] ZINC000044835991 175262814 /nfs/dbraw/zinc/26/28/14/175262814.db2.gz LOLXOKPLZYJIBQ-WOJGMQOQSA-N -1 3 266.300 3.413 50 30 CGEAHM CC(C)(C)c1n[nH]cc1C=C1Cc2c(cccc2[O-])C1=O ZINC000098055256 277272593 /nfs/dbraw/zinc/27/25/93/277272593.db2.gz LDKAHLMEEKKTGK-JXMROGBWSA-N -1 3 282.343 3.235 50 30 CGEAHM Cc1cc(/N=C/c2cc(Br)ccc2[O-])no1 ZINC000013130794 280292339 /nfs/dbraw/zinc/29/23/39/280292339.db2.gz FPFBEVQHLLUVKZ-AWNIVKPZSA-N -1 3 281.109 3.202 50 30 CGEAHM C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1[O-] ZINC000000045994 368277039 /nfs/dbraw/zinc/27/70/39/368277039.db2.gz YCGQCCOZQBDGEZ-LDADJPATSA-N -1 3 299.399 3.411 50 30 CGEAHM COc1ccc(C=N[N-]c2nc3ccccc3o2)cc1OC ZINC000003909423 368524417 /nfs/dbraw/zinc/52/44/17/368524417.db2.gz YRONOUXWYIBQQO-LICLKQGHSA-N -1 3 297.314 3.291 50 30 CGEAHM CN(C)c1ccc(/C=N/c2ccccc2[O-])cc1[N+](=O)[O-] ZINC000004180077 368535223 /nfs/dbraw/zinc/53/52/23/368535223.db2.gz MZEHPFJLOALUAH-MHWRWJLKSA-N -1 3 285.303 3.117 50 30 CGEAHM COc1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000023382774 368821909 /nfs/dbraw/zinc/82/19/09/368821909.db2.gz OVMLNIFPRJXHGH-MHWRWJLKSA-N -1 3 267.288 3.282 50 30 CGEAHM NC(=O)[C@@H]1CCC[C@@H](/N=C/c2c([O-])ccc3ccccc32)C1 ZINC000130119060 371012065 /nfs/dbraw/zinc/01/20/65/371012065.db2.gz DZIYUTZKBHACON-WKKYRENDSA-N -1 3 296.370 3.008 50 30 CGEAHM CCCCn1c(SCc2ccc(C#N)s2)n[n-]c1=O ZINC000521394997 375874454 /nfs/dbraw/zinc/87/44/54/375874454.db2.gz NJQFUZFJQCAFON-UHFFFAOYSA-N -1 3 294.405 3.009 50 30 CGEAHM CN=C([S-])NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000252477103 377624912 /nfs/dbraw/zinc/62/49/12/377624912.db2.gz IFFJQTOGVCOLBL-UHFFFAOYSA-N -1 3 296.610 3.486 50 30 CGEAHM Cc1occc1C([O-])=C(C#N)C(=O)Nc1ccc(C)cc1C ZINC000103504743 397648893 /nfs/dbraw/zinc/64/88/93/397648893.db2.gz NMQBWMTZKSISKF-CQSZACIVSA-N -1 3 296.326 3.166 50 30 CGEAHM CC(=O)Nc1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000000587876 278189922 /nfs/dbraw/zinc/18/99/22/278189922.db2.gz GCODFBIPWZCMMP-MHWRWJLKSA-N -1 3 254.289 3.101 50 30 CGEAHM Cc1ccc(C=NNC([S-])=Nc2ccccc2)o1 ZINC000005237229 525964767 /nfs/dbraw/zinc/96/47/67/525964767.db2.gz XCGADGKEGUJZQJ-NTEUORMPSA-N -1 3 259.334 3.320 50 30 CGEAHM COc1ccccc1/C=C1/Cc2c(cccc2[O-])C1=O ZINC000096931921 185132342 /nfs/dbraw/zinc/13/23/42/185132342.db2.gz YOIZBDVDRLRHDP-XFXZXTDPSA-N -1 3 266.296 3.223 50 30 CGEAHM COc1ccc(/C=N/CCc2cccs2)c([O-])c1 ZINC000004377737 368544682 /nfs/dbraw/zinc/54/46/82/368544682.db2.gz WZLPMVZCMYAFFQ-XNTDXEJSSA-N -1 3 261.346 3.124 50 30 CGEAHM CCc1ccsc1C(=O)Nc1nnc(-c2ccccn2)[n-]1 ZINC000058282767 369562363 /nfs/dbraw/zinc/56/23/63/369562363.db2.gz MVENTPGDPDFFGT-UHFFFAOYSA-N -1 3 299.359 3.127 50 30 CGEAHM CCc1ccsc1C(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000058282767 369562366 /nfs/dbraw/zinc/56/23/66/369562366.db2.gz MVENTPGDPDFFGT-UHFFFAOYSA-N -1 3 299.359 3.127 50 30 CGEAHM CCc1ccsc1C(=O)Nc1n[n-]c(-c2ccccn2)n1 ZINC000058282767 369562369 /nfs/dbraw/zinc/56/23/69/369562369.db2.gz MVENTPGDPDFFGT-UHFFFAOYSA-N -1 3 299.359 3.127 50 30 CGEAHM CO/C(=C/c1ccccc1[O-])C(=O)c1ccccc1 ZINC000215999363 376156727 /nfs/dbraw/zinc/15/67/27/376156727.db2.gz NTRKVFVYJCJKCU-RVDMUPIBSA-N -1 3 254.285 3.262 50 30 CGEAHM O=C1C=C([O-])C[C@H](c2cccc(Br)c2)C1 ZINC000221525741 376217391 /nfs/dbraw/zinc/21/73/91/376217391.db2.gz WNZGNFLEBFRRDB-SECBINFHSA-N -1 3 267.122 3.338 50 30 CGEAHM O=C1C=C([O-])C[C@@H](c2cccc(Br)c2)C1 ZINC000221525741 376217396 /nfs/dbraw/zinc/21/73/96/376217396.db2.gz WNZGNFLEBFRRDB-SECBINFHSA-N -1 3 267.122 3.338 50 30 CGEAHM CCOc1ccc(C=N[N-]c2nc3ccccc3o2)c(O)c1 ZINC000254506372 377710226 /nfs/dbraw/zinc/71/02/26/377710226.db2.gz YTXIFZAIBXTOBW-UHFFFAOYSA-N -1 3 297.314 3.378 50 30 CGEAHM O=C1c2ccccc2OC/C1=C/c1ccc([O-])cc1 ZINC000039959530 285025017 /nfs/dbraw/zinc/02/50/17/285025017.db2.gz NIGIWYGQQJWVST-XFXZXTDPSA-N -1 3 252.269 3.051 50 30 CGEAHM C=CCSc1nnc([N-]C(=O)c2cccs2)s1 ZINC000007594430 391927351 /nfs/dbraw/zinc/92/73/51/391927351.db2.gz BYCZZGXOVAQAIB-UHFFFAOYSA-N -1 3 283.403 3.130 50 30 CGEAHM O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)ccc2[O-])cc1 ZINC000004978017 170048062 /nfs/dbraw/zinc/04/80/62/170048062.db2.gz DTVGWPITEFGSIO-OVCLIPMQSA-N -1 3 291.694 3.400 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1)O2 ZINC000026461491 280260046 /nfs/dbraw/zinc/26/00/46/280260046.db2.gz AUCBNYLILZDZOH-ZROIWOOFSA-N -1 3 252.269 3.317 50 30 CGEAHM COc1cc(C(=O)/C=C\c2ccccc2F)ccc1[O-] ZINC000096792752 185114995 /nfs/dbraw/zinc/11/49/95/185114995.db2.gz BJISXYFLYFYYCR-VURMDHGXSA-N -1 3 272.275 3.436 50 30 CGEAHM NC(=O)[C@@H]1CCC[C@@H](/N=C\c2c([O-])ccc3ccccc32)C1 ZINC000606443532 348184330 /nfs/dbraw/zinc/18/43/30/348184330.db2.gz DZIYUTZKBHACON-YEKKLBHNSA-N -1 3 296.370 3.008 50 30 CGEAHM C=CCc1cc2c(C)c(CC)c(=O)oc2c(C)c1[O-] ZINC000000383175 368353389 /nfs/dbraw/zinc/35/33/89/368353389.db2.gz SWFUDQLNWZGPGX-UHFFFAOYSA-N -1 3 258.317 3.406 50 30 CGEAHM COc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1[O-] ZINC000002164909 368448151 /nfs/dbraw/zinc/44/81/51/368448151.db2.gz MMVSAFYNASLWOQ-OQLLNIDSSA-N -1 3 272.260 3.060 50 30 CGEAHM CCCCCCCc1c(C)nc(N2CCCC2)[n-]c1=O ZINC000033356483 368963229 /nfs/dbraw/zinc/96/32/29/368963229.db2.gz SNNNVYDJTTUEOB-UHFFFAOYSA-N -1 3 277.412 3.191 50 30 CGEAHM COC(=O)c1ccc(/C=N/c2cc(C)ccc2[O-])cc1 ZINC000000226299 169580335 /nfs/dbraw/zinc/58/03/35/169580335.db2.gz UYTBEVQQSXVJRB-LICLKQGHSA-N -1 3 269.300 3.238 50 30 CGEAHM Cc1ccc(N=Cc2cccc([O-])c2O)cc1[N+](=O)[O-] ZINC000252614436 393123851 /nfs/dbraw/zinc/12/38/51/393123851.db2.gz JJFRSGJRDPVAOH-UHFFFAOYSA-N -1 3 272.260 3.065 50 30 CGEAHM N#CC(C(=O)Nc1ccccc1)=C([O-])c1ccccc1Cl ZINC000103504153 397649193 /nfs/dbraw/zinc/64/91/93/397649193.db2.gz DUSBEVXWIWYFFS-ZDUSSCGKSA-N -1 3 298.729 3.301 50 30 CGEAHM COc1cccc(/C=N/c2cc(C)ccc2[O-])c1O ZINC000002143571 169776676 /nfs/dbraw/zinc/77/66/76/169776676.db2.gz BHTJQRDVGTVQPD-CXUHLZMHSA-N -1 3 257.289 3.165 50 30 CGEAHM COc1cc(/N=C\c2ccccc2[O-])cc(OC)c1OC ZINC000005286870 170083260 /nfs/dbraw/zinc/08/32/60/170083260.db2.gz VEAAQDRXFLSRKY-YVLHZVERSA-N -1 3 287.315 3.169 50 30 CGEAHM CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccc1[O-] ZINC000252463000 346391609 /nfs/dbraw/zinc/39/16/09/346391609.db2.gz YCGQCCOZQBDGEZ-UHFFFAOYSA-N -1 3 299.399 3.411 50 30 CGEAHM COc1ccc(/C=N/c2cccc(C#N)c2)cc1[O-] ZINC000000095999 368287932 /nfs/dbraw/zinc/28/79/32/368287932.db2.gz JBBDZPWRQMUXQN-LICLKQGHSA-N -1 3 252.273 3.023 50 30 CGEAHM CC(=O)N1CCc2cc(/N=C/c3ccccc3[O-])ccc21 ZINC000000242017 368323111 /nfs/dbraw/zinc/32/31/11/368323111.db2.gz CSMGLHRMRGVQJM-WOJGMQOQSA-N -1 3 280.327 3.052 50 30 CGEAHM COc1cc(/C=N/c2ccc(C)cc2[O-])ccc1OC(C)=O ZINC000000288242 368332997 /nfs/dbraw/zinc/33/29/97/368332997.db2.gz PFTDIUKYENWUSL-VCHYOVAHSA-N -1 3 299.326 3.385 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N/C[C@@H]1CCCO1 ZINC000100039985 370270487 /nfs/dbraw/zinc/27/04/87/370270487.db2.gz YDNZNCPBDSCZFD-HNEYUBDGSA-N -1 3 255.317 3.143 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000069878549 285017606 /nfs/dbraw/zinc/01/76/06/285017606.db2.gz OWCAEJYEIMVIKL-DHZHZOJOSA-N -1 3 281.267 3.123 50 30 CGEAHM Cc1ccc(/C(=N/[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012405192 391929323 /nfs/dbraw/zinc/92/93/23/391929323.db2.gz OMVINLSWVSQCOX-PFONDFGASA-N -1 3 256.261 3.130 50 30 CGEAHM CC(C)(C)n1cc(C#N)c2c1[n-]c(-c1cccnc1)cc2=O ZINC000044978435 397621336 /nfs/dbraw/zinc/62/13/36/397621336.db2.gz JIBNZFFRTWMULG-UHFFFAOYSA-N -1 3 292.342 3.018 50 30 CGEAHM COc1cc(C(=O)/C=C\c2cccc(O)c2)ccc1[O-] ZINC000096021842 618789938 /nfs/dbraw/zinc/78/99/38/618789938.db2.gz MVIINFNBVZHXFF-ALCCZGGFSA-N -1 3 270.284 3.003 50 30 CGEAHM CCc1c(C)sc([N-]C(=O)c2ccco2)c1C#N ZINC000000482598 368377705 /nfs/dbraw/zinc/37/77/05/368377705.db2.gz JJAUBXUXYUWASK-UHFFFAOYSA-N -1 3 260.318 3.336 50 30 CGEAHM COc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1[O-] ZINC000004582921 368551215 /nfs/dbraw/zinc/55/12/15/368551215.db2.gz JIGCXVNWYKRDIB-OQLLNIDSSA-N -1 3 272.260 3.060 50 30 CGEAHM COc1cc(C(=O)/C=C/c2cccc(C#N)c2)ccc1[O-] ZINC000012798258 368628331 /nfs/dbraw/zinc/62/83/31/368628331.db2.gz UNFZLFQCAULYQR-FNORWQNLSA-N -1 3 279.295 3.169 50 30 CGEAHM C/C(=N\[O-])C(C)(C)Nc1cccc(Br)c1 ZINC000015923244 368704352 /nfs/dbraw/zinc/70/43/52/368704352.db2.gz QDFLLLZIGQWKHN-RIYZIHGNSA-N -1 3 271.158 3.490 50 30 CGEAHM CSCc1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000041493693 369187922 /nfs/dbraw/zinc/18/79/22/369187922.db2.gz KLVQVLPXPOJNJY-CQSZACIVSA-N -1 3 282.368 3.435 50 30 CGEAHM Cc1ccccc1C([O-])=C(C#N)c1ccc(F)cn1 ZINC000098016227 230391306 /nfs/dbraw/zinc/39/13/06/230391306.db2.gz WMVATWYLXUSEHP-ZDUSSCGKSA-N -1 3 254.264 3.019 50 30 CGEAHM CO[C@H](C(=O)Nc1n[n-]c(-c2ccoc2)n1)c1ccccc1 ZINC000071888468 392192701 /nfs/dbraw/zinc/19/27/01/392192701.db2.gz PPXPMGMZXWAAAM-LBPRGKRZSA-N -1 3 298.302 3.040 50 30 CGEAHM Cc1ccc(C=CC(=O)C(C#N)=C([O-])c2cccs2)o1 ZINC000103503181 397649107 /nfs/dbraw/zinc/64/91/07/397649107.db2.gz FAFDTASHERKPPG-SYTKJHMZSA-N -1 3 285.324 3.255 50 30 CGEAHM [O-]c1ccccc1C=NNc1cccc2cccnc21 ZINC000004955651 170045281 /nfs/dbraw/zinc/04/52/81/170045281.db2.gz BWRBMJPTFNQZAH-WOJGMQOQSA-N -1 3 263.300 3.386 50 30 CGEAHM CC(=O)Nc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1 ZINC000057406589 277064740 /nfs/dbraw/zinc/06/47/40/277064740.db2.gz ZZLDVVFKFFHTMP-LCYFTJDESA-N -1 3 293.322 3.173 50 30 CGEAHM N#CCCSc1nnc([N-]c2ccccc2F)s1 ZINC000003314627 526463876 /nfs/dbraw/zinc/46/38/76/526463876.db2.gz KANHKFFJSAKMLM-UHFFFAOYSA-N -1 3 280.353 3.427 50 30 CGEAHM [O-]c1cc(O)ccc1/C=N/N=C1/C[C@@H](c2ccccc2)N=N1 ZINC000004575247 368551949 /nfs/dbraw/zinc/55/19/49/368551949.db2.gz AWESEVIGGXETBK-QFMDIYGRSA-N -1 3 294.314 3.427 50 30 CGEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3C)C2=O)cc1 ZINC000012879577 368631902 /nfs/dbraw/zinc/63/19/02/368631902.db2.gz BOHAWDQJAFDPCA-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 biogenic CGEAHM COc1ccc([C@@H]2C[C@@H]2/C(=N/[O-])c2ccccn2)cc1 ZINC000013123176 368644128 /nfs/dbraw/zinc/64/41/28/368644128.db2.gz OJGRNFVPEVPBEU-IAOFPLEJSA-N -1 3 268.316 3.072 50 30 CGEAHM N#Cc1ccccc1NC(=O)c1cnc2ccccc2c1[O-] ZINC000013727026 368663131 /nfs/dbraw/zinc/66/31/31/368663131.db2.gz AOCROTAFUJQETC-UHFFFAOYSA-N -1 3 289.294 3.064 50 30 CGEAHM CCOc1ccc(C/N=C/c2ccccc2[O-])cc1 ZINC000057411747 369537432 /nfs/dbraw/zinc/53/74/32/369537432.db2.gz DNRMQTZSPVAOGT-SFQUDFHCSA-N -1 3 255.317 3.410 50 30 CGEAHM CCC[C@]1(C(=O)[O-])CCCN(Cc2ccccc2C#N)C1 ZINC000062878019 369631683 /nfs/dbraw/zinc/63/16/83/369631683.db2.gz BYUODJLSBRXZBQ-KRWDZBQOSA-N -1 3 286.375 3.025 50 30 CGEAHM Cc1ccc(C([O-])=CC(=O)C(=O)Nc2ccccc2)cc1 ZINC000100223196 370273865 /nfs/dbraw/zinc/27/38/65/370273865.db2.gz ORNOYARPQPNKBV-WJDWOHSUSA-N -1 3 281.311 3.258 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccc(C)cc2)s1 ZINC000103503765 397648878 /nfs/dbraw/zinc/64/88/78/397648878.db2.gz XYHQLTYWIXEMPA-CYBMUJFWSA-N -1 3 298.367 3.326 50 30 CGEAHM Cc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)cc2)cc1 ZINC000103503756 397649097 /nfs/dbraw/zinc/64/90/97/397649097.db2.gz BGIVQRWSRPYUBS-HNNXBMFYSA-N -1 3 296.301 3.095 50 30 CGEAHM N#Cc1cc(/C=C2/Cc3c(cccc3[O-])C2=O)ccc1F ZINC000098053164 279499313 /nfs/dbraw/zinc/49/93/13/279499313.db2.gz DFJFWTMCTTVRJS-WDZFZDKYSA-N -1 3 279.270 3.225 50 30 CGEAHM CCOc1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1 ZINC000004066970 528374052 /nfs/dbraw/zinc/37/40/52/528374052.db2.gz OMNVEKXPDYRBQG-RQZCQDPDSA-N -1 3 281.315 3.418 50 30 CGEAHM O=C(/C=C\c1ccc(-n2ccnc2)cc1)c1cccc([O-])c1 ZINC000096843652 185116902 /nfs/dbraw/zinc/11/69/02/185116902.db2.gz WPMMGAXRKDLQRM-TWGQIWQCSA-N -1 3 290.322 3.474 50 30 CGEAHM Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1[O-] ZINC000000297572 368335675 /nfs/dbraw/zinc/33/56/75/368335675.db2.gz JYUYXVCTSZXVHJ-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(O)cc1[O-] ZINC000004550752 368550274 /nfs/dbraw/zinc/55/02/74/368550274.db2.gz HIFLZAFJOXULJM-OVCLIPMQSA-N -1 3 272.260 3.065 50 30 CGEAHM CC(=O)Nc1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1 ZINC000011335837 368590253 /nfs/dbraw/zinc/59/02/53/368590253.db2.gz ZZLDVVFKFFHTMP-UKTHLTGXSA-N -1 3 293.322 3.173 50 30 CGEAHM CCOc1cc(/C=N/[O-])cc(Br)c1OCC ZINC000011861559 368598315 /nfs/dbraw/zinc/59/83/15/368598315.db2.gz ONXURFHOFCQMLV-NTUHNPAUSA-N -1 3 288.141 3.055 50 30 CGEAHM Cn1cnc2cc(/N=C/c3ccccc3[O-])ccc21 ZINC000013590333 368658960 /nfs/dbraw/zinc/65/89/60/368658960.db2.gz VTKIGSGDMSUXQE-CXUHLZMHSA-N -1 3 251.289 3.030 50 30 CGEAHM Cc1oc(C)c(C([O-])=C(C#N)c2ccccn2)c1C ZINC000041481974 369186389 /nfs/dbraw/zinc/18/63/89/369186389.db2.gz JHGUOHNDNNVGIY-GFCCVEGCSA-N -1 3 254.289 3.090 50 30 CGEAHM COc1cc(/C=N/c2sccc2C#N)ccc1[O-] ZINC000100298336 370276037 /nfs/dbraw/zinc/27/60/37/370276037.db2.gz RBPOPCUDUZQBMH-OVCLIPMQSA-N -1 3 258.302 3.085 50 30 CGEAHM CC(=NNC(=S)Nc1cccc(C)c1)c1ccccc1[O-] ZINC000252610062 377640251 /nfs/dbraw/zinc/64/02/51/377640251.db2.gz HYSJPMXXBBUBMN-UHFFFAOYSA-N -1 3 299.399 3.411 50 30 CGEAHM N#Cc1cccc(/C=C2/Cc3c(cccc3[O-])C2=O)c1 ZINC000014181082 391931400 /nfs/dbraw/zinc/93/14/00/391931400.db2.gz ODIOVEURIXLCDR-JYRVWZFOSA-N -1 3 261.280 3.086 50 30 CGEAHM COc1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1 ZINC000100551527 392267063 /nfs/dbraw/zinc/26/70/63/392267063.db2.gz MKWJEACOGUULPU-LZYBPNLTSA-N -1 3 267.288 3.028 50 30 CGEAHM C/C(=N\[O-])c1oc2ccc3c(C)cc(=O)oc3c2c1C ZINC000100745696 275401555 /nfs/dbraw/zinc/40/15/55/275401555.db2.gz VEUCARGUUJVDOF-CXUHLZMHSA-N -1 3 271.272 3.354 50 30 biogenic CGEAHM N#Cc1ccc(COC(=O)c2ccc(Cl)cc2[O-])cc1 ZINC000002630243 230367335 /nfs/dbraw/zinc/36/73/35/230367335.db2.gz KGXWDKFWIGEYNK-UHFFFAOYSA-N -1 3 287.702 3.274 50 30 CGEAHM Cc1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1 ZINC000004066969 230368378 /nfs/dbraw/zinc/36/83/78/230368378.db2.gz OQJLAMLATXOXDI-LZYBPNLTSA-N -1 3 251.289 3.328 50 30 CGEAHM N#Cc1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1 ZINC000096931933 283121355 /nfs/dbraw/zinc/12/13/55/283121355.db2.gz PVQJARRUBVZBCF-MDWZMJQESA-N -1 3 261.280 3.086 50 30 CGEAHM C/C(=N\Cc1ccc(C#N)cc1)c1ccccc1[O-] ZINC000000097693 368288556 /nfs/dbraw/zinc/28/85/56/368288556.db2.gz UIHMNSCPXGCLQK-LDADJPATSA-N -1 3 250.301 3.273 50 30 CGEAHM CCc1ccc([O-])c(/N=C/c2cccc(OC)c2O)c1 ZINC000000431730 368363577 /nfs/dbraw/zinc/36/35/77/368363577.db2.gz UKQHAGWQKDWGDE-LICLKQGHSA-N -1 3 271.316 3.419 50 30 CGEAHM Cc1ccc([O-])c(/C=N/c2ccc([N+](=O)[O-])cc2)c1 ZINC000004016258 368527360 /nfs/dbraw/zinc/52/73/60/368527360.db2.gz BKSTYRLMMAIQTD-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM N#Cc1ccsc1[N-]C(=O)c1nc2ccccc2s1 ZINC000004330542 368543152 /nfs/dbraw/zinc/54/31/52/368543152.db2.gz UFDAJCYPQSTXHE-UHFFFAOYSA-N -1 3 285.353 3.482 50 30 CGEAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1cc2ccccc2o1 ZINC000036714153 369025814 /nfs/dbraw/zinc/02/58/14/369025814.db2.gz LRKKQUXRFCRODX-UHFFFAOYSA-N -1 3 296.208 3.206 50 30 CGEAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1cc2ccccc2o1 ZINC000036714153 369025818 /nfs/dbraw/zinc/02/58/18/369025818.db2.gz LRKKQUXRFCRODX-UHFFFAOYSA-N -1 3 296.208 3.206 50 30 CGEAHM NC(=O)[C@@H]1CCC[C@H](/N=C/c2c([O-])ccc3ccccc32)C1 ZINC000130119270 371011334 /nfs/dbraw/zinc/01/13/34/371011334.db2.gz DZIYUTZKBHACON-NRGQBJHJSA-N -1 3 296.370 3.008 50 30 CGEAHM [O-]c1ccccc1C=NNc1cccc2cccnc21 ZINC000252594880 377641104 /nfs/dbraw/zinc/64/11/04/377641104.db2.gz BWRBMJPTFNQZAH-UHFFFAOYSA-N -1 3 263.300 3.386 50 30 CGEAHM COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000008322715 170331022 /nfs/dbraw/zinc/33/10/22/170331022.db2.gz MQKQVMWZNZCKPA-XBXARRHUSA-N -1 3 299.282 3.205 50 30 CGEAHM CCSc1cc(C([O-])=C(C#N)c2ccccn2)ccn1 ZINC000097112922 185538345 /nfs/dbraw/zinc/53/83/45/185538345.db2.gz NSVJIRWMYILUNE-GFCCVEGCSA-N -1 3 283.356 3.079 50 30 CGEAHM C(=N[N-]c1nc2ccccc2o1)c1ccc2c(c1)OCO2 ZINC000004746676 170011015 /nfs/dbraw/zinc/01/10/15/170011015.db2.gz NCEMMKXDKRMVFV-LZYBPNLTSA-N -1 3 281.271 3.003 50 30 CGEAHM COc1ccc(/N=C\c2ccccc2[O-])c(OC)c1 ZINC000005288095 170083156 /nfs/dbraw/zinc/08/31/56/170083156.db2.gz HELFVZKRALAMEA-YBEGLDIGSA-N -1 3 257.289 3.160 50 30 CGEAHM COc1ccc(/N=C\c2ccccc2[O-])cc1OC ZINC000005287580 170083282 /nfs/dbraw/zinc/08/32/82/170083282.db2.gz PCPYWEYVUZCFDR-YBEGLDIGSA-N -1 3 257.289 3.160 50 30 CGEAHM O=C(N/C(=N/[O-])c1ccccc1)Nc1ccc(Cl)cc1 ZINC000006492398 170206208 /nfs/dbraw/zinc/20/62/08/170206208.db2.gz BSILHFVGAZDSJS-UHFFFAOYSA-N -1 3 289.722 3.298 50 30 CGEAHM C=CCN(Cc1cccc(OC)c1)Cc1nc(C)ccc1[O-] ZINC000055108040 518784581 /nfs/dbraw/zinc/78/45/81/518784581.db2.gz SSCKGPNSEAULKQ-UHFFFAOYSA-N -1 3 298.386 3.292 50 30 CGEAHM COc1cccc(/C=C2/Cc3c(cccc3[O-])C2=O)c1OC ZINC000096931913 185131925 /nfs/dbraw/zinc/13/19/25/185131925.db2.gz HBMPJHDILFKCDD-XFXZXTDPSA-N -1 3 296.322 3.232 50 30 CGEAHM CCOC(=O)c1c(-c2ccc([O-])cc2)c(C#N)c(CC)n1C ZINC000144585506 346118378 /nfs/dbraw/zinc/11/83/78/346118378.db2.gz TXHZUXFMTAMRST-UHFFFAOYSA-N -1 3 298.342 3.008 50 30 CGEAHM CC(=NN=c1sc2ccccc2n1C)c1ccc([O-])cc1 ZINC000606347145 348176066 /nfs/dbraw/zinc/17/60/66/348176066.db2.gz IBBLEVSTQNHHRA-UHFFFAOYSA-N -1 3 297.383 3.270 50 30 CGEAHM CC(=O)c1ccc(N=Cc2cccc(O)c2[O-])cc1 ZINC000000065279 368281609 /nfs/dbraw/zinc/28/16/09/368281609.db2.gz QEOKSLTUQJUKIC-CXUHLZMHSA-N -1 3 255.273 3.051 50 30 CGEAHM COc1ccc(-c2nc(SC)[n-]c(=S)c2C#N)cc1 ZINC000000173706 368309175 /nfs/dbraw/zinc/30/91/75/368309175.db2.gz BLZMFTIGZCQNMU-UHFFFAOYSA-N -1 3 289.385 3.034 50 30 CGEAHM CSCc1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000041493692 369188198 /nfs/dbraw/zinc/18/81/98/369188198.db2.gz KLVQVLPXPOJNJY-AWEZNQCLSA-N -1 3 282.368 3.435 50 30 CGEAHM C=CCn1c(=O)c(-c2ccccc2)c([O-])c2ccccc21 ZINC000071771128 369810190 /nfs/dbraw/zinc/81/01/90/369810190.db2.gz BIGJBQFOZAMKDI-MRXNPFEDSA-N -1 3 277.323 3.186 50 30 CGEAHM [O-]c1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1 ZINC000095483314 370200326 /nfs/dbraw/zinc/20/03/26/370200326.db2.gz UOPYWJIBUUJJDQ-VCHYOVAHSA-N -1 3 264.284 3.397 50 30 CGEAHM [O-]c1cc(O)ccc1/C=N/c1ccc2ncccc2c1 ZINC000095483314 370200334 /nfs/dbraw/zinc/20/03/34/370200334.db2.gz UOPYWJIBUUJJDQ-VCHYOVAHSA-N -1 3 264.284 3.397 50 30 CGEAHM COc1ccc(CC/N=C(/C)c2ccccc2[O-])cc1OC ZINC000004552215 391921317 /nfs/dbraw/zinc/92/13/17/391921317.db2.gz DTTZPBCSBHBWMD-UYRXBGFRSA-N -1 3 299.370 3.461 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)s1 ZINC000103503971 397649061 /nfs/dbraw/zinc/64/90/61/397649061.db2.gz GLKJDTIJFQHHDD-CYBMUJFWSA-N -1 3 298.367 3.326 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccc(C)cc2)s1 ZINC000103503762 397649141 /nfs/dbraw/zinc/64/91/41/397649141.db2.gz XYHQLTYWIXEMPA-ZDUSSCGKSA-N -1 3 298.367 3.326 50 30 CGEAHM O=C1c2cc(Cl)ccc2O/C1=C\c1ccc([O-])c(O)c1 ZINC000299738199 567147726 /nfs/dbraw/zinc/14/77/26/567147726.db2.gz IXANVJSCCBIJHG-NSIKDUERSA-N -1 3 288.686 3.367 50 30 CGEAHM COc1ccc([O-])c(/C=N/c2ccc(C#N)cc2)c1 ZINC000000711472 368393573 /nfs/dbraw/zinc/39/35/73/368393573.db2.gz LUVVAIAJGZCPTI-LICLKQGHSA-N -1 3 252.273 3.023 50 30 CGEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc(C3CC3)on1)CCC2 ZINC000002497992 368457331 /nfs/dbraw/zinc/45/73/31/368457331.db2.gz KXXDDIMSHHMFOE-UHFFFAOYSA-N -1 3 299.355 3.226 50 30 CGEAHM C/C(=N\NC(=S)Nc1ccccc1)c1ccccc1[O-] ZINC000012362598 368609428 /nfs/dbraw/zinc/60/94/28/368609428.db2.gz NZKIXDJRXKVNOA-GZTJUZNOSA-N -1 3 285.372 3.103 50 30 CGEAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000016607440 368717585 /nfs/dbraw/zinc/71/75/85/368717585.db2.gz GXTOZPRCZVUZTQ-IQFISFIMSA-N -1 3 277.327 3.428 50 30 CGEAHM Cc1cc(C=O)c([O-])c(/C=N/c2nc3ccccc3n2C)c1 ZINC000102297199 370301530 /nfs/dbraw/zinc/30/15/30/370301530.db2.gz CQPZYDDGBLNCLH-GIJQJNRQSA-N -1 3 293.326 3.150 50 30 CGEAHM Cc1nc2cc(N=Cc3ccccc3[O-])ccc2[nH]1 ZINC000252462569 377623980 /nfs/dbraw/zinc/62/39/80/377623980.db2.gz UHYLLAMEOQBWJQ-UHFFFAOYSA-N -1 3 251.289 3.328 50 30 CGEAHM O=C(C=N[N-]c1nc2ccccc2o1)c1ccccc1 ZINC000254294002 377703580 /nfs/dbraw/zinc/70/35/80/377703580.db2.gz OLGICMLFOFGPQM-UHFFFAOYSA-N -1 3 265.272 3.108 50 30 CGEAHM COc1ccc(C=N[N-]c2nc3ccccc3o2)c(OC)c1 ZINC000005661281 170125160 /nfs/dbraw/zinc/12/51/60/170125160.db2.gz DMBXYBANCAPOGM-LICLKQGHSA-N -1 3 297.314 3.291 50 30 CGEAHM CCc1noc2c1/C(=N\[O-])C[C@@H](c1ccccc1)C2 ZINC000100319764 276705654 /nfs/dbraw/zinc/70/56/54/276705654.db2.gz ZXZJUYDNQVPKQF-KDUNNAQNSA-N -1 3 256.305 3.145 50 30 CGEAHM COc1c2c(c(Cl)c(/C(Cl)=N/[O-])c1Cl)OCO2 ZINC000015082614 277792212 /nfs/dbraw/zinc/79/22/12/277792212.db2.gz UMPRGWSFVLTKPW-LCYFTJDESA-N -1 3 298.509 3.105 50 30 CGEAHM COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([O-])cc1 ZINC000000065914 368281958 /nfs/dbraw/zinc/28/19/58/368281958.db2.gz HGGZNLSNTSEYEO-OQLLNIDSSA-N -1 3 272.260 3.060 50 30 CGEAHM CCc1c(C)sc([N-]C(=O)c2cc(C)on2)c1C#N ZINC000000426280 368363928 /nfs/dbraw/zinc/36/39/28/368363928.db2.gz JVBIQNDIMFHRHK-UHFFFAOYSA-N -1 3 275.333 3.039 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N\C[C@H]1CCCO1 ZINC000012360334 368609349 /nfs/dbraw/zinc/60/93/49/368609349.db2.gz YDNZNCPBDSCZFD-GPLLRDDGSA-N -1 3 255.317 3.143 50 30 CGEAHM [O-]/N=C/c1nc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000032593331 368937709 /nfs/dbraw/zinc/93/77/09/368937709.db2.gz KYSYXCRCMVVBJA-LICLKQGHSA-N -1 3 298.733 3.396 50 30 CGEAHM NC(=O)c1ccc(N=Cc2c([O-])ccc3ccccc32)cc1 ZINC000252462376 377624230 /nfs/dbraw/zinc/62/42/30/377624230.db2.gz RVNDCIQDTBTVJQ-UHFFFAOYSA-N -1 3 290.322 3.395 50 30 CGEAHM Cc1ccc(NC(=S)NN=Cc2ccccc2[O-])cc1C ZINC000254824202 377715020 /nfs/dbraw/zinc/71/50/20/377715020.db2.gz ICPMODQLSMMLQV-UHFFFAOYSA-N -1 3 299.399 3.330 50 30 CGEAHM COc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1[O-] ZINC000000276384 169595075 /nfs/dbraw/zinc/59/50/75/169595075.db2.gz DHFWFLDTWFNKQY-CAOOACKPSA-N -1 3 270.288 3.233 50 30 CGEAHM CC(=O)c1ccc(N=Cc2ccc(O)cc2[O-])cc1 ZINC000000566988 368387374 /nfs/dbraw/zinc/38/73/74/368387374.db2.gz GHXZGPRSVZJGIM-CXUHLZMHSA-N -1 3 255.273 3.051 50 30 CGEAHM [O-]c1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000003902924 368523047 /nfs/dbraw/zinc/52/30/47/368523047.db2.gz ISZKJVZXFUGBSO-LZYBPNLTSA-N -1 3 286.722 3.368 50 30 CGEAHM [O-]c1ccc(Cl)cc1C=NNc1nc2ccccc2[nH]1 ZINC000003902924 368523051 /nfs/dbraw/zinc/52/30/51/368523051.db2.gz ISZKJVZXFUGBSO-LZYBPNLTSA-N -1 3 286.722 3.368 50 30 CGEAHM COc1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1OC ZINC000011335894 368590304 /nfs/dbraw/zinc/59/03/04/368590304.db2.gz GCHAWWNSDXOWEC-XYOKQWHBSA-N -1 3 296.322 3.232 50 30 CGEAHM CCn1nc(C)c(/C=C/C(=O)c2cccc([O-])c2)c1C ZINC000071785184 369811604 /nfs/dbraw/zinc/81/16/04/369811604.db2.gz YUVSWLBNMXXTCW-CMDGGOBGSA-N -1 3 270.332 3.122 50 30 CGEAHM CCSc1cc(C([O-])=C(C#N)c2ccccn2)ccn1 ZINC000097112921 370228148 /nfs/dbraw/zinc/22/81/48/370228148.db2.gz NSVJIRWMYILUNE-LBPRGKRZSA-N -1 3 283.356 3.079 50 30 CGEAHM COc1ccc([O-])c(/C=N/c2ccccc2C#N)c1 ZINC000100324949 370275862 /nfs/dbraw/zinc/27/58/62/370275862.db2.gz HJFUDBRMWQQGRP-LICLKQGHSA-N -1 3 252.273 3.023 50 30 CGEAHM CCOC(=O)C(Cl)=N[N-]c1ccccc1C(F)(F)F ZINC000100415372 370278208 /nfs/dbraw/zinc/27/82/08/370278208.db2.gz KOTWSMZTIFTQHU-MFOYZWKCSA-N -1 3 294.660 3.233 50 30 CGEAHM [O-]/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000100674603 370281542 /nfs/dbraw/zinc/28/15/42/370281542.db2.gz JWZDVHOHVLYPHU-NXVVXOECSA-N -1 3 261.321 3.216 50 30 CGEAHM C[C@@H](NC(=O)c1cccc(O)c1[O-])c1cccc(C#N)c1 ZINC000328600135 374368665 /nfs/dbraw/zinc/36/86/65/374368665.db2.gz VTMUIFOZCWIXDF-SNVBAGLBSA-N -1 3 282.299 3.035 50 30 CGEAHM COc1cc(C=Nc2ccc([O-])cc2)ccc1OC(C)=O ZINC000252460181 377623297 /nfs/dbraw/zinc/62/32/97/377623297.db2.gz CHSRSTHYVUCKIX-UHFFFAOYSA-N -1 3 285.299 3.077 50 30 CGEAHM C/N=C1\S/C(=C\c2c([O-])ccc3ccccc32)C(=O)N1C ZINC000101643339 397645423 /nfs/dbraw/zinc/64/54/23/397645423.db2.gz UBRFZFURLCJBNX-PFHWNKLJSA-N -1 3 298.367 3.077 50 30 CGEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3C)C2=O)c1 ZINC000026461486 278007101 /nfs/dbraw/zinc/00/71/01/278007101.db2.gz FBCZGQVRFBQQAN-DHDCSXOGSA-N -1 3 282.295 3.325 50 30 CGEAHM COc1cc(/C=C\C(=O)c2ccc(C)o2)cc(OC)c1[O-] ZINC000096930424 185132238 /nfs/dbraw/zinc/13/22/38/185132238.db2.gz LZFGALICCBVDLY-WAYWQWQTSA-N -1 3 288.299 3.207 50 30 CGEAHM Cc1nc2cc(/N=C/c3ccc([O-])cc3)ccc2n1C ZINC000107186494 345933673 /nfs/dbraw/zinc/93/36/73/345933673.db2.gz MTRNDPZUEBIPQA-LICLKQGHSA-N -1 3 265.316 3.338 50 30 CGEAHM Cc1cc(=O)[n-]c(N=NC2CCCCc3ccccc32)n1 ZINC000606346864 348176436 /nfs/dbraw/zinc/17/64/36/348176436.db2.gz JSCBDROKGJUYHK-UHFFFAOYSA-N -1 3 282.347 3.033 50 30 CGEAHM CCOc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000000225312 368318303 /nfs/dbraw/zinc/31/83/03/368318303.db2.gz FDJYVHYOFBPXFS-MHWRWJLKSA-N -1 3 286.287 3.450 50 30 CGEAHM [O-]c1ccccc1/N=C/c1ccc2cccc(O)c2n1 ZINC000000235891 368320485 /nfs/dbraw/zinc/32/04/85/368320485.db2.gz KIBXJRHVVSRSKE-LICLKQGHSA-N -1 3 264.284 3.397 50 30 CGEAHM CC(C)=CCCC1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000001730009 368435693 /nfs/dbraw/zinc/43/56/93/368435693.db2.gz VOMDIEGPEURZJO-UHFFFAOYSA-N -1 3 272.300 3.150 50 30 biogenic,in-vitro CGEAHM CC(C)=CCCC1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000001730009 368435698 /nfs/dbraw/zinc/43/56/98/368435698.db2.gz VOMDIEGPEURZJO-UHFFFAOYSA-N -1 3 272.300 3.150 50 30 biogenic,in-vitro CGEAHM COc1cccc(C(=O)Oc2ccc(/C(C)=N/[O-])cc2)c1 ZINC000004566500 368551056 /nfs/dbraw/zinc/55/10/56/368551056.db2.gz OFXDJHQZBTWZFQ-GZTJUZNOSA-N -1 3 285.299 3.113 50 30 CGEAHM COc1ccc([C@H]2C[C@H]2/C(=N/[O-])c2ccccn2)cc1 ZINC000013123179 368643680 /nfs/dbraw/zinc/64/36/80/368643680.db2.gz OJGRNFVPEVPBEU-BCHHYXHLSA-N -1 3 268.316 3.072 50 30 CGEAHM COc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1[O-] ZINC000013137627 368645347 /nfs/dbraw/zinc/64/53/47/368645347.db2.gz LRQXXVWTVJPSEH-SOFGYWHQSA-N -1 3 279.295 3.169 50 30 CGEAHM COc1cc(C=N[O-])ccc1OCc1ccccc1 ZINC000250387637 377558715 /nfs/dbraw/zinc/55/87/15/377558715.db2.gz PPLVIICZBZGSPO-UHFFFAOYSA-N -1 3 257.289 3.082 50 30 CGEAHM O=C1C=C([O-])C[C@@H](c2ccc(Br)cc2)C1 ZINC000109610282 296313755 /nfs/dbraw/zinc/31/37/55/296313755.db2.gz HHMWBDMCXBQXKK-VIFPVBQESA-N -1 3 267.122 3.338 50 30 CGEAHM O=C1C=C([O-])C[C@H](c2ccc(Br)cc2)C1 ZINC000109610282 296313756 /nfs/dbraw/zinc/31/37/56/296313756.db2.gz HHMWBDMCXBQXKK-VIFPVBQESA-N -1 3 267.122 3.338 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000011335848 285017311 /nfs/dbraw/zinc/01/73/11/285017311.db2.gz OWCAEJYEIMVIKL-FLIBITNWSA-N -1 3 281.267 3.123 50 30 CGEAHM Cc1occc1C([O-])=C(C#N)C(=O)Nc1ccc(C)cc1C ZINC000103504739 397649130 /nfs/dbraw/zinc/64/91/30/397649130.db2.gz NMQBWMTZKSISKF-AWEZNQCLSA-N -1 3 296.326 3.166 50 30 CGEAHM COc1cc(/C=N/[O-])c(Br)cc1OC(C)C ZINC000005727338 170133904 /nfs/dbraw/zinc/13/39/04/170133904.db2.gz MOUBUDWFVMXHLL-AWNIVKPZSA-N -1 3 288.141 3.053 50 30 CGEAHM COc1ccc(C/N=C/c2ccccc2[O-])c(OC)c1 ZINC000048627772 416456247 /nfs/dbraw/zinc/45/62/47/416456247.db2.gz WKKZVSATWUBPHF-LICLKQGHSA-N -1 3 271.316 3.029 50 30 CGEAHM CC(=O)N1CCc2cc(/N=C/c3ccc([O-])cc3)ccc21 ZINC000000247903 275470176 /nfs/dbraw/zinc/47/01/76/275470176.db2.gz DROLAGZHQVQNLU-WOJGMQOQSA-N -1 3 280.327 3.052 50 30 CGEAHM N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1[O-] ZINC000002652204 368470589 /nfs/dbraw/zinc/47/05/89/368470589.db2.gz XNGZZMVQLCZITG-UHFFFAOYSA-N -1 3 287.702 3.274 50 30 CGEAHM C/C(=N\N=C\c1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000004579642 368551848 /nfs/dbraw/zinc/55/18/48/368551848.db2.gz BBQNJQAYNQEVQE-OTYYAQKOSA-N -1 3 283.287 3.144 50 30 CGEAHM CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1[O-] ZINC000004599038 368553427 /nfs/dbraw/zinc/55/34/27/368553427.db2.gz ZQWXHHHOFYAJDU-UHFFFAOYSA-N -1 3 294.306 3.254 50 30 CGEAHM COc1ccc(C(=O)/C=C/c2ccccc2[O-])cc1 ZINC000013483570 368654573 /nfs/dbraw/zinc/65/45/73/368654573.db2.gz DPALPZWFXXPWMO-DHZHZOJOSA-N -1 3 254.285 3.297 50 30 CGEAHM COc1cccc(C(=O)/C=C/c2ccccc2[O-])c1 ZINC000051330037 369448231 /nfs/dbraw/zinc/44/82/31/369448231.db2.gz LLSQVPSKPLUCMK-MDZDMXLPSA-N -1 3 254.285 3.297 50 30 CGEAHM COc1cccc(/C=N/c2cc(C)c(C)cc2[O-])c1O ZINC000070461129 369801326 /nfs/dbraw/zinc/80/13/26/369801326.db2.gz KEFADMDUPOZPDS-RQZCQDPDSA-N -1 3 271.316 3.474 50 30 CGEAHM [O-]c1cc(O)ccc1C=NNc1cccc2cccnc21 ZINC000252636328 377644599 /nfs/dbraw/zinc/64/45/99/377644599.db2.gz XHFHISCLVHPFPB-UHFFFAOYSA-N -1 3 279.299 3.092 50 30 aggregator CGEAHM Cc1ccc([N+](=O)[O-])cc1N=Cc1c(C)cc(O)cc1[O-] ZINC000252614709 393124329 /nfs/dbraw/zinc/12/43/29/393124329.db2.gz JMJGYZWDQNRWCK-UHFFFAOYSA-N -1 3 286.287 3.373 50 30 CGEAHM COc1ccccc1/C=C1\Cc2c(cccc2[O-])C1=O ZINC000011335946 286489622 /nfs/dbraw/zinc/48/96/22/286489622.db2.gz YOIZBDVDRLRHDP-FMIVXFBMSA-N -1 3 266.296 3.223 50 30 CGEAHM C[C@@]1(/C=N/[O-])CS/C(=N\Cc2ccccc2)S1 ZINC000005377331 170090861 /nfs/dbraw/zinc/09/08/61/170090861.db2.gz BKGLNULNPXFNNU-OEPVLYELSA-N -1 3 266.391 3.241 50 30 CGEAHM CCCOC(=O)c1ccc(/N=C/c2cccc([O-])c2O)cc1 ZINC000005431169 170098451 /nfs/dbraw/zinc/09/84/51/170098451.db2.gz BLUHPTWPQPDHHB-WOJGMQOQSA-N -1 3 299.326 3.415 50 30 CGEAHM CC(=O)Nc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1 ZINC000096792705 185114531 /nfs/dbraw/zinc/11/45/31/185114531.db2.gz GEFPZLQTNMQVKI-YFHOEESVSA-N -1 3 281.311 3.247 50 30 CGEAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000100944379 185730662 /nfs/dbraw/zinc/73/06/62/185730662.db2.gz GXTOZPRCZVUZTQ-YAJBTMAUSA-N -1 3 277.327 3.428 50 30 CGEAHM COc1cc(/C=N/[O-])cc(Br)c1OC(C)C ZINC000000151853 368303620 /nfs/dbraw/zinc/30/36/20/368303620.db2.gz YPHOLOYWWRCCFA-AWNIVKPZSA-N -1 3 288.141 3.053 50 30 CGEAHM COc1cc(/C=N/c2ccccc2)cc(OC)c1[O-] ZINC000000436516 368365402 /nfs/dbraw/zinc/36/54/02/368365402.db2.gz ICDSDYLTPWWJTQ-MHWRWJLKSA-N -1 3 257.289 3.160 50 30 CGEAHM O=C([O-])CCCCCN=C1CCc2ccccc2N1 ZINC000002313899 368451057 /nfs/dbraw/zinc/45/10/57/368451057.db2.gz MFHOZHNRKURQCA-UHFFFAOYSA-N -1 3 260.337 3.088 50 30 CGEAHM N#Cc1cccc(NCc2ccc([O-])c3ncccc23)c1 ZINC000012062414 368603821 /nfs/dbraw/zinc/60/38/21/368603821.db2.gz QRJCRTRFGCGENY-UHFFFAOYSA-N -1 3 275.311 3.424 50 30 CGEAHM CC(C)(C)C(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100010785 370269458 /nfs/dbraw/zinc/26/94/58/370269458.db2.gz SQNZLBOJCWQLGQ-UHFFFAOYSA-N -1 3 296.182 3.394 50 30 CGEAHM CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000100010785 370269463 /nfs/dbraw/zinc/26/94/63/370269463.db2.gz SQNZLBOJCWQLGQ-UHFFFAOYSA-N -1 3 296.182 3.394 50 30 CGEAHM COc1cccc(C=N[N-]c2nc3ccccc3o2)c1OC ZINC000254303895 377705886 /nfs/dbraw/zinc/70/58/86/377705886.db2.gz MVDXJBAVVIDWOY-UHFFFAOYSA-N -1 3 297.314 3.291 50 30 CGEAHM CCCSc1nnc(NN=C(C)c2ccc(F)cc2)[n-]1 ZINC000007262854 391927336 /nfs/dbraw/zinc/92/73/36/391927336.db2.gz HNZLRSQYSXNNFT-SXGWCWSVSA-N -1 3 293.371 3.282 50 30 CGEAHM CCCSc1nnc([N-][NH+]=C(C)c2ccc(F)cc2)[n-]1 ZINC000007262854 391927337 /nfs/dbraw/zinc/92/73/37/391927337.db2.gz HNZLRSQYSXNNFT-SXGWCWSVSA-N -1 3 293.371 3.282 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2)s1 ZINC000103504175 397649042 /nfs/dbraw/zinc/64/90/42/397649042.db2.gz GPZUMQBCHLTSKH-LBPRGKRZSA-N -1 3 284.340 3.018 50 30 CGEAHM Cc1ccc(C=CC(=O)C(C#N)=C([O-])c2cccs2)o1 ZINC000104257696 397650079 /nfs/dbraw/zinc/65/00/79/397650079.db2.gz FAFDTASHERKPPG-DGMVEKRQSA-N -1 3 285.324 3.255 50 30 CGEAHM N#CC1(C(=O)Nc2ccc(Cl)cc2[O-])CCCC1 ZINC000095976260 185050936 /nfs/dbraw/zinc/05/09/36/185050936.db2.gz PNKJWZOUYBBTGJ-UHFFFAOYSA-N -1 3 264.712 3.068 50 30 CGEAHM COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1[O-] ZINC000004317035 368543804 /nfs/dbraw/zinc/54/38/04/368543804.db2.gz IZTBGVJSHQKMIE-FNORWQNLSA-N -1 3 272.275 3.436 50 30 CGEAHM O=[N+]([O-])c1cccc(/C(=N/[O-])N2CCCc3ccccc32)c1 ZINC000005673183 368565181 /nfs/dbraw/zinc/56/51/81/368565181.db2.gz ZRXDJAPYGMXDPU-MSUUIHNZSA-N -1 3 297.314 3.183 50 30 CGEAHM CCOC(=O)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000016978847 368723852 /nfs/dbraw/zinc/72/38/52/368723852.db2.gz LFPLHVSNSZORMO-GZTJUZNOSA-N -1 3 269.300 3.320 50 30 biogenic CGEAHM COc1ccc(C=N[N-]c2nc3ccccc3o2)cc1OC ZINC000031939370 368920776 /nfs/dbraw/zinc/92/07/76/368920776.db2.gz YRONOUXWYIBQQO-YVLHZVERSA-N -1 3 297.314 3.291 50 30 CGEAHM O=c1[nH]c2ccccc2nc1C=C([O-])c1ccc(Cl)cc1 ZINC000100297024 370276049 /nfs/dbraw/zinc/27/60/49/370276049.db2.gz CWZOPSSVGBGCBS-NTEUORMPSA-N -1 3 298.729 3.471 50 30 CGEAHM [O-]c1ccccc1C=Nc1cccc(-n2ccnc2)c1 ZINC000252630278 377645611 /nfs/dbraw/zinc/64/56/11/377645611.db2.gz UYJRKSDTPLQSIQ-UHFFFAOYSA-N -1 3 263.300 3.329 50 30 CGEAHM O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl ZINC000004096213 284780225 /nfs/dbraw/zinc/78/02/25/284780225.db2.gz CCBICDLNWJRFPO-UHFFFAOYSA-N -1 3 268.099 3.293 50 30 in-vitro CGEAHM Cc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)cc2)cc1 ZINC000103503758 397649120 /nfs/dbraw/zinc/64/91/20/397649120.db2.gz BGIVQRWSRPYUBS-OAHLLOKOSA-N -1 3 296.301 3.095 50 30 CGEAHM Cc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)cc1C ZINC000006382620 170196708 /nfs/dbraw/zinc/19/67/08/170196708.db2.gz CZRQSHFLIQGZEK-YBEGLDIGSA-N -1 3 292.338 3.434 50 30 CGEAHM Cn1ccc2c1cccc2C([O-])=C(C#N)c1ccccn1 ZINC000098013020 230390260 /nfs/dbraw/zinc/39/02/60/230390260.db2.gz GIFFPLLDFZQYJZ-AWEZNQCLSA-N -1 3 275.311 3.063 50 30 CGEAHM COc1cc(/C=N/c2ccc([O-])cc2)ccc1OC(C)=O ZINC000000288238 368333339 /nfs/dbraw/zinc/33/33/39/368333339.db2.gz CHSRSTHYVUCKIX-LICLKQGHSA-N -1 3 285.299 3.077 50 30 CGEAHM CCOc1cc(Br)c(/C=N/[O-])cc1OCC ZINC000000484339 368377977 /nfs/dbraw/zinc/37/79/77/368377977.db2.gz VRIXXITXYZHAHX-NTUHNPAUSA-N -1 3 288.141 3.055 50 30 CGEAHM CC(=NNc1cccc(C)c1C)c1ccc(O)c([O-])c1O ZINC000003908990 368524541 /nfs/dbraw/zinc/52/45/41/368524541.db2.gz XEBHJZJNGBTNKU-BOPFTXTBSA-N -1 3 286.331 3.256 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1[O-] ZINC000004582920 368551543 /nfs/dbraw/zinc/55/15/43/368551543.db2.gz DTUPFPVZADSSNJ-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM CC(C)(C)C(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000103710471 370332896 /nfs/dbraw/zinc/33/28/96/370332896.db2.gz KOVLSXMJFLEIRU-UHFFFAOYSA-N -1 3 295.174 3.208 50 30 CGEAHM CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000103710471 370332901 /nfs/dbraw/zinc/33/29/01/370332901.db2.gz KOVLSXMJFLEIRU-UHFFFAOYSA-N -1 3 295.174 3.208 50 30 CGEAHM CCOC(=O)c1ccc(N=Cc2cccc([O-])c2O)cc1 ZINC000252460763 377623843 /nfs/dbraw/zinc/62/38/43/377623843.db2.gz HZERKWBALDJSSY-UHFFFAOYSA-N -1 3 285.299 3.025 50 30 CGEAHM CC(=N[O-])c1oc2ccc3c(C)cc(=O)oc3c2c1C ZINC000252630846 377645296 /nfs/dbraw/zinc/64/52/96/377645296.db2.gz VEUCARGUUJVDOF-UHFFFAOYSA-N -1 3 271.272 3.354 50 30 CGEAHM CCS[C@@H](C)C[C@@H]1Cc2onc(C)c2/C(=N\[O-])C1 ZINC000100523676 392266909 /nfs/dbraw/zinc/26/69/09/392266909.db2.gz WSPHPYGXDDGWJW-IQJUBKRVSA-N -1 3 268.382 3.255 50 30 CGEAHM Cc1csc(C(C#N)=C([O-])c2cccc(N(C)C)c2)n1 ZINC000390833631 392928133 /nfs/dbraw/zinc/92/81/33/392928133.db2.gz KNPLKBVDQMMBMW-ZDUSSCGKSA-N -1 3 285.372 3.008 50 30 CGEAHM Cc1ccc(/N=C/c2ccccc2[O-])cc1[N+](=O)[O-] ZINC000002164737 169777963 /nfs/dbraw/zinc/77/79/63/169777963.db2.gz WRWQKZQDOQONHW-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM COc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1OC ZINC000006667083 170224300 /nfs/dbraw/zinc/22/43/00/170224300.db2.gz INUGQAHOPUVTAQ-SOFGYWHQSA-N -1 3 284.311 3.306 50 30 CGEAHM [O-]c1ccc(Br)cc1/C=N/Cc1ccco1 ZINC000000437439 368366236 /nfs/dbraw/zinc/36/62/36/368366236.db2.gz VRBMWRUQMPQXDE-VGOFMYFVSA-N -1 3 280.121 3.367 50 30 CGEAHM [O-]N=C(Cc1nc2ccccc2[nH]1)c1cccs1 ZINC000012505197 368614653 /nfs/dbraw/zinc/61/46/53/368614653.db2.gz RNXDQPRNNRNWSG-WJDWOHSUSA-N -1 3 257.318 3.045 50 30 CGEAHM [O-]/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1 ZINC000012505197 368614657 /nfs/dbraw/zinc/61/46/57/368614657.db2.gz RNXDQPRNNRNWSG-WJDWOHSUSA-N -1 3 257.318 3.045 50 30 CGEAHM C/C(=N\[O-])c1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000019479811 368754950 /nfs/dbraw/zinc/75/49/50/368754950.db2.gz IKLSBULITZHMND-VCHYOVAHSA-N -1 3 272.279 3.276 50 30 CGEAHM C/C(=N/[O-])c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000100398813 370277919 /nfs/dbraw/zinc/27/79/19/370277919.db2.gz CBBMMXMDMXFIBL-UYRXBGFRSA-N -1 3 296.326 3.214 50 30 CGEAHM CCCSc1nnc(NN=C(C)c2ccc(F)cc2)[n-]1 ZINC000253476395 377695386 /nfs/dbraw/zinc/69/53/86/377695386.db2.gz HNZLRSQYSXNNFT-UHFFFAOYSA-N -1 3 293.371 3.282 50 30 CGEAHM CCCSc1nnc([N-][NH+]=C(C)c2ccc(F)cc2)[n-]1 ZINC000253476395 377695388 /nfs/dbraw/zinc/69/53/88/377695388.db2.gz HNZLRSQYSXNNFT-UHFFFAOYSA-N -1 3 293.371 3.282 50 30 CGEAHM CCOc1ccc2c(c1)O/C(=C\c1ccc([O-])cc1)C2=O ZINC000005900648 170152656 /nfs/dbraw/zinc/15/26/56/170152656.db2.gz WWDIVNMEJBXNPP-SXGWCWSVSA-N -1 3 282.295 3.407 50 30 biogenic CGEAHM C=CCN=C([S-])NN=Cc1c(Cl)cccc1Cl ZINC000006158459 170179779 /nfs/dbraw/zinc/17/97/79/170179779.db2.gz LJGGLEVLUJQHMF-VIZOYTHASA-N -1 3 288.203 3.389 50 30 CGEAHM CCCOc1ccc(/C(C)=N/[O-])cc1COCC ZINC000026953722 171504235 /nfs/dbraw/zinc/50/42/35/171504235.db2.gz WHDSCRIEJSDERZ-RVDMUPIBSA-N -1 3 251.326 3.210 50 30 CGEAHM Cc1oc([N-]C(=O)c2ccc(F)c(F)c2F)c(C#N)c1C ZINC000012295038 294038900 /nfs/dbraw/zinc/03/89/00/294038900.db2.gz KKGHCOQUFCLOSD-UHFFFAOYSA-N -1 3 294.232 3.438 50 30 CGEAHM COc1cc(C(=O)/C=C\c2ccc(C#N)cc2)ccc1[O-] ZINC000096792739 185114327 /nfs/dbraw/zinc/11/43/27/185114327.db2.gz LRQXXVWTVJPSEH-VURMDHGXSA-N -1 3 279.295 3.169 50 30 CGEAHM C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)c2ccc([O-])cc2)C1 ZINC000000048458 344854458 /nfs/dbraw/zinc/85/44/58/344854458.db2.gz VPPQKVUYJXAKHG-CQSZACIVSA-N -1 3 284.359 3.410 50 30 CGEAHM Cc1nc2cc(N=Cc3ccccc3[O-])ccc2[nH]1 ZINC000000218325 368318624 /nfs/dbraw/zinc/31/86/24/368318624.db2.gz UHYLLAMEOQBWJQ-CXUHLZMHSA-N -1 3 251.289 3.328 50 30 CGEAHM CCOc1ccc(/N=C/c2cccc([O-])c2O)cc1 ZINC000000310700 368338186 /nfs/dbraw/zinc/33/81/86/368338186.db2.gz LNZIWFOJJMYIKH-MHWRWJLKSA-N -1 3 257.289 3.247 50 30 CGEAHM CCOC(=O)c1ccc(/N=C/c2cccc([O-])c2O)cc1 ZINC000000310766 368338222 /nfs/dbraw/zinc/33/82/22/368338222.db2.gz HZERKWBALDJSSY-LICLKQGHSA-N -1 3 285.299 3.025 50 30 CGEAHM O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc([O-])cc2)c1 ZINC000004549809 368550718 /nfs/dbraw/zinc/55/07/18/368550718.db2.gz BKCZJTVHPDFGDR-OVCLIPMQSA-N -1 3 260.224 3.190 50 30 CGEAHM N#Cc1ccc(CSc2n[n-]c(-c3ccccn3)n2)cc1 ZINC000075140374 369896296 /nfs/dbraw/zinc/89/62/96/369896296.db2.gz LEJFYQHSCYJQRD-UHFFFAOYSA-N -1 3 293.355 3.031 50 30 CGEAHM COc1ccc(N=Cc2ccc(O)c([O-])c2O)cc1Cl ZINC000254764435 377713251 /nfs/dbraw/zinc/71/32/51/377713251.db2.gz USGSNRTZNIKFPJ-UHFFFAOYSA-N -1 3 293.706 3.216 50 30 CGEAHM CCOc1ccc(C=Nc2ccc3c(c2)OCO3)c([O-])c1 ZINC000254614431 377711300 /nfs/dbraw/zinc/71/13/00/377711300.db2.gz GIVBCDFVMNBMBW-UHFFFAOYSA-N -1 3 285.299 3.270 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(O)cc1)O2 ZINC000299738170 329529387 /nfs/dbraw/zinc/52/93/87/329529387.db2.gz DWORZWXTYCIFAG-ZSOIEALJSA-N -1 3 268.268 3.022 50 30 CGEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3C)C2=O)ccc1O ZINC000299738171 567147897 /nfs/dbraw/zinc/14/78/97/567147897.db2.gz FVAGVQADPQVILV-NVNXTCNLSA-N -1 3 298.294 3.031 50 30 CGEAHM COc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1OC ZINC000096792709 185114801 /nfs/dbraw/zinc/11/48/01/185114801.db2.gz VNHDCNXSQATWSW-KTKRTIGZSA-N -1 3 284.311 3.306 50 30 CGEAHM COc1cc(C(=O)/C=C\c2cccc(C#N)c2)ccc1[O-] ZINC000096939773 185134099 /nfs/dbraw/zinc/13/40/99/185134099.db2.gz UNFZLFQCAULYQR-ALCCZGGFSA-N -1 3 279.295 3.169 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccs1)O2 ZINC000026461473 368859845 /nfs/dbraw/zinc/85/98/45/368859845.db2.gz HFFHCUYHNNOYCW-GHXNOFRVSA-N -1 3 258.298 3.378 50 30 CGEAHM N#CC(C(=O)Nc1ccccc1)=C([O-])c1ccccc1Cl ZINC000103504156 397648977 /nfs/dbraw/zinc/64/89/77/397648977.db2.gz DUSBEVXWIWYFFS-CYBMUJFWSA-N -1 3 298.729 3.301 50 30 CGEAHM CC(C)(C)c1n[nH]cc1C=C1Cc2c(cccc2[O-])C1=O ZINC000063278229 277272604 /nfs/dbraw/zinc/27/26/04/277272604.db2.gz LDKAHLMEEKKTGK-YFHOEESVSA-N -1 3 282.343 3.235 50 30 CGEAHM CC(=O)Nc1nnc(SCc2ccccc2Cl)[n-]1 ZINC000001255752 368405698 /nfs/dbraw/zinc/40/56/98/368405698.db2.gz FUVFHEBORARLHT-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM CC(=O)Nc1nc(SCc2ccccc2Cl)n[n-]1 ZINC000001255752 368405708 /nfs/dbraw/zinc/40/57/08/368405708.db2.gz FUVFHEBORARLHT-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM CC(=O)Nc1n[n-]c(SCc2ccccc2Cl)n1 ZINC000001255752 368405712 /nfs/dbraw/zinc/40/57/12/368405712.db2.gz FUVFHEBORARLHT-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM COc1ccc([O-])c(/C=N/c2ccc([N+](=O)[O-])cc2)c1 ZINC000003894487 368523806 /nfs/dbraw/zinc/52/38/06/368523806.db2.gz DOFDZBCBFGDCTC-OQLLNIDSSA-N -1 3 272.260 3.060 50 30 CGEAHM COc1ccc(C(=O)/C=C/c2ccccc2[O-])cc1OC ZINC000004027297 368527192 /nfs/dbraw/zinc/52/71/92/368527192.db2.gz HRNFCBLCRKYODN-VQHVLOKHSA-N -1 3 284.311 3.306 50 30 biogenic CGEAHM COc1cc(/C=N/[O-])ccc1OCc1ccccc1 ZINC000018251322 368742322 /nfs/dbraw/zinc/74/23/22/368742322.db2.gz PPLVIICZBZGSPO-MHWRWJLKSA-N -1 3 257.289 3.082 50 30 CGEAHM N#CC=C([O-])c1c[nH]c2ccc(Br)cc12 ZINC000019735935 368761728 /nfs/dbraw/zinc/76/17/28/368761728.db2.gz JNOHABODURGTQE-UHFFFAOYSA-N -1 3 263.094 3.027 50 30 CGEAHM C/C(=N/[O-])c1cc2c(cc1N1Cc3ccccc3C1)OCO2 ZINC000100067383 370271377 /nfs/dbraw/zinc/27/13/77/370271377.db2.gz OPFDEZJYHWKNJL-WQRHYEAKSA-N -1 3 296.326 3.134 50 30 CGEAHM COc1ccc(C=N[O-])cc1OCc1ccccc1 ZINC000250440498 377560288 /nfs/dbraw/zinc/56/02/88/377560288.db2.gz JQROGBWOMGLWJX-UHFFFAOYSA-N -1 3 257.289 3.082 50 30 CGEAHM CCN=C([S-])NN=Cc1c(Cl)cccc1Cl ZINC000005214005 170076620 /nfs/dbraw/zinc/07/66/20/170076620.db2.gz GHENJUXVBSVUSE-NSIKDUERSA-N -1 3 276.192 3.223 50 30 CGEAHM Cc1ccc(C(=O)OC/C(=N\[O-])c2ccccc2)cc1 ZINC000005277339 170082174 /nfs/dbraw/zinc/08/21/74/170082174.db2.gz UHTLEROXUBMMAD-BMRADRMJSA-N -1 3 269.300 3.030 50 30 CGEAHM COc1cccc(/C=C/C(=O)c2cccc([O-])c2)c1 ZINC000008322398 170331036 /nfs/dbraw/zinc/33/10/36/170331036.db2.gz OQTGMMAQPMLWCC-CMDGGOBGSA-N -1 3 254.285 3.297 50 30 CGEAHM COc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1[O-] ZINC000008322719 522049528 /nfs/dbraw/zinc/04/95/28/522049528.db2.gz NCKRXLJBOCONNK-SOFGYWHQSA-N -1 3 299.282 3.205 50 30 CGEAHM CCCCCCCc1c(COC)[nH]c(=S)[n-]c1=O ZINC000003134155 528138969 /nfs/dbraw/zinc/13/89/69/528138969.db2.gz KJJJBZCKCUDQII-UHFFFAOYSA-N -1 3 270.398 3.092 50 30 CGEAHM Cc1cccc(NC(=S)N/N=C/c2ccccc2[O-])c1 ZINC000003194402 368496333 /nfs/dbraw/zinc/49/63/33/368496333.db2.gz PWWSLMUDOPKCNE-MHWRWJLKSA-N -1 3 285.372 3.021 50 30 CGEAHM [O-]c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000003909451 368524402 /nfs/dbraw/zinc/52/44/02/368524402.db2.gz MKWMJLJVBCWMHC-OQLLNIDSSA-N -1 3 269.329 3.448 50 30 CGEAHM C/C(=N\[O-])c1cc2c(ccc3ccccc32)oc1=O ZINC000009434523 368576161 /nfs/dbraw/zinc/57/61/61/368576161.db2.gz RXHANHHPTQWHPJ-CXUHLZMHSA-N -1 3 253.257 3.144 50 30 CGEAHM Cc1cc(C)cc(N/C(=N\[O-])c2cccc([N+](=O)[O-])c2)c1 ZINC000013285700 368649233 /nfs/dbraw/zinc/64/92/33/368649233.db2.gz NKPUVZWTGDOJTD-UHFFFAOYSA-N -1 3 285.303 3.460 50 30 CGEAHM Cc1cc(C(C#N)=C([O-])c2ccc(Cl)cc2)nc(C)n1 ZINC000041574348 369191914 /nfs/dbraw/zinc/19/19/14/369191914.db2.gz WSAPTOZIMQJYHX-ZDUSSCGKSA-N -1 3 285.734 3.237 50 30 CGEAHM [O-]c1ccc2ccccc2c1CN=Nc1nccnc1Cl ZINC000004947215 170044203 /nfs/dbraw/zinc/04/42/03/170044203.db2.gz DUMDTQLVVXOBCF-DJKKODMXSA-N -1 3 298.733 3.435 50 30 CGEAHM Cc1ccc(/N=C/c2c([O-])c(C)ncc2CO)cc1Cl ZINC000005110530 170067070 /nfs/dbraw/zinc/06/70/70/170067070.db2.gz BYRXXSLYRDURIN-CNHKJKLMSA-N -1 3 290.750 3.300 50 30 CGEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000026461496 280260032 /nfs/dbraw/zinc/26/00/32/280260032.db2.gz LEZTUAAWGVQBHT-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 CGEAHM COc1cc(/C=C\C(=O)c2cccnc2)cc(Cl)c1[O-] ZINC000096766366 185112443 /nfs/dbraw/zinc/11/24/43/185112443.db2.gz IOBOMXKAPQGWLR-PLNGDYQASA-N -1 3 289.718 3.345 50 30 CGEAHM CCCCCCC[C@]1(C)SC([N-]C(C)=O)=NN1C(C)=O ZINC000002475760 368456263 /nfs/dbraw/zinc/45/62/63/368456263.db2.gz ZQFYAFXFNLCOTE-AWEZNQCLSA-N -1 3 299.440 3.066 50 30 CGEAHM Cc1oc(C)c(C([O-])=C(C#N)c2ccccn2)c1C ZINC000041481972 369187110 /nfs/dbraw/zinc/18/71/10/369187110.db2.gz JHGUOHNDNNVGIY-LBPRGKRZSA-N -1 3 254.289 3.090 50 30 CGEAHM O=C1C=C([O-])C[C@@H](c2cccc(Br)c2)C1 ZINC000221525790 376218067 /nfs/dbraw/zinc/21/80/67/376218067.db2.gz WNZGNFLEBFRRDB-VIFPVBQESA-N -1 3 267.122 3.338 50 30 CGEAHM O=C1C=C([O-])C[C@H](c2cccc(Br)c2)C1 ZINC000221525790 376218071 /nfs/dbraw/zinc/21/80/71/376218071.db2.gz WNZGNFLEBFRRDB-VIFPVBQESA-N -1 3 267.122 3.338 50 30 CGEAHM Cc1c(N=Cc2cccc([O-])c2O)cccc1[N+](=O)[O-] ZINC000252461199 377624127 /nfs/dbraw/zinc/62/41/27/377624127.db2.gz LFFUVOIVYZBEIM-UHFFFAOYSA-N -1 3 272.260 3.065 50 30 CGEAHM Cc1cc([N+](=O)[O-])ccc1N=Cc1cccc(O)c1[O-] ZINC000252460480 377624332 /nfs/dbraw/zinc/62/43/32/377624332.db2.gz FSPIYLYXWZJQRE-UHFFFAOYSA-N -1 3 272.260 3.065 50 30 CGEAHM Cc1csc(C(C#N)=C([O-])c2cccc(N(C)C)c2)n1 ZINC000390833630 392927925 /nfs/dbraw/zinc/92/79/25/392927925.db2.gz KNPLKBVDQMMBMW-CYBMUJFWSA-N -1 3 285.372 3.008 50 30 CGEAHM Cc1ccc(C=CC(=O)C(C#N)=C([O-])c2cccs2)o1 ZINC000103503179 397649000 /nfs/dbraw/zinc/64/90/00/397649000.db2.gz FAFDTASHERKPPG-NNNHXZLVSA-N -1 3 285.324 3.255 50 30 CGEAHM CCOC(=O)c1ccccc1/N=C\c1ccccc1[O-] ZINC000044835710 397620211 /nfs/dbraw/zinc/62/02/11/397620211.db2.gz LMLMAMKUGATGPZ-BOPFTXTBSA-N -1 3 269.300 3.320 50 30 CGEAHM [O-]c1ccc2ccccc2c1CN=Nc1nccs1 ZINC000005010212 170055204 /nfs/dbraw/zinc/05/52/04/170055204.db2.gz ZCWXMSGNHAXDPG-SXGWCWSVSA-N -1 3 269.329 3.448 50 30 CGEAHM N#Cc1cccc(COC(=O)c2ccc(Cl)cc2[O-])c1 ZINC000007199460 170271011 /nfs/dbraw/zinc/27/10/11/170271011.db2.gz GHGTZVVOYWIDIY-UHFFFAOYSA-N -1 3 287.702 3.274 50 30 CGEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1ccc2c(c1)OCO2 ZINC000022726618 171396963 /nfs/dbraw/zinc/39/69/63/171396963.db2.gz LLJRHBQYFHAHLR-CAOOACKPSA-N -1 3 289.718 3.393 50 30 CGEAHM Cc1ccc(N=Cc2c([O-])c3ccccc3n(C)c2=O)cc1 ZINC000103880593 637989904 /nfs/dbraw/zinc/98/99/04/637989904.db2.gz AUKYHHULBSTGMV-PTNGSMBKSA-N -1 3 292.338 3.150 50 30 CGEAHM O=[N+]([O-])c1ccc(F)c(N=Cc2ccccc2[O-])c1 ZINC000252463140 346391675 /nfs/dbraw/zinc/39/16/75/346391675.db2.gz ZDJDFGXUXIRJPJ-UHFFFAOYSA-N -1 3 260.224 3.190 50 30 CGEAHM [O-]/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 ZINC000013123251 368643421 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CC1=Nc2ccccc2C1=NNc1ccc(C(=O)[O-])cc1 ZINC000606347818 348176634 /nfs/dbraw/zinc/17/66/34/348176634.db2.gz ZZWVKHOATKKYNB-UHFFFAOYSA-N -1 3 279.299 3.307 50 30 CGEAHM Cc1nc2cc(/N=C/c3ccccc3[O-])ccc2n1C ZINC000016671338 368720256 /nfs/dbraw/zinc/72/02/56/368720256.db2.gz QYBZVWJBVOORFZ-LICLKQGHSA-N -1 3 265.316 3.338 50 30 CGEAHM O=C([N-]c1nc[nH]n1)c1c(Cl)ccc(Cl)c1Cl ZINC000018144244 368740736 /nfs/dbraw/zinc/74/07/36/368740736.db2.gz KBDDCRNUQDKWIA-UHFFFAOYSA-N -1 3 291.525 3.401 50 30 CGEAHM O=C(CCOC1c2ccccc2C=Cc2ccccc21)N[O-] ZINC000252494920 189977628 /nfs/dbraw/zinc/97/76/28/189977628.db2.gz OICURVFAVPIRRM-UHFFFAOYSA-N -1 3 295.338 3.172 50 30 CGEAHM [O-]c1ccc(Br)cc1/C=N/c1nccs1 ZINC000086041037 280451530 /nfs/dbraw/zinc/45/15/30/280451530.db2.gz QEWNZPOSOPGCFS-AWNIVKPZSA-N -1 3 283.150 3.362 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000069900490 345386781 /nfs/dbraw/zinc/38/67/81/345386781.db2.gz ZTXBUIMTUKDKBG-YRNVUSSQSA-N -1 3 281.267 3.123 50 30 CGEAHM C#Cc1cc(F)c([N-]C(=O)c2ncoc2C(C)C)c(F)c1 ZINC000170073868 346193607 /nfs/dbraw/zinc/19/36/07/346193607.db2.gz OGAKZTHWDJQERZ-UHFFFAOYSA-N -1 3 290.269 3.310 50 30 CGEAHM O=[N+]([O-])c1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000003909430 368524390 /nfs/dbraw/zinc/52/43/90/368524390.db2.gz OTFSSODKJATZQV-OQLLNIDSSA-N -1 3 282.259 3.182 50 30 CGEAHM Cc1nnc(/N=C/c2cc(Br)ccc2[O-])s1 ZINC000016363401 368711321 /nfs/dbraw/zinc/71/13/21/368711321.db2.gz WCYQLDXJKKNLPX-LFYBBSHMSA-N -1 3 298.165 3.065 50 30 CGEAHM CCc1c(C)sc([N-]C(=O)c2c(C)noc2C)c1C#N ZINC000016604717 368716941 /nfs/dbraw/zinc/71/69/41/368716941.db2.gz LMXICSNEEJYRAM-UHFFFAOYSA-N -1 3 289.360 3.348 50 30 CGEAHM C/C(=N\N=C(/C)c1ccccc1O)c1ccccc1[O-] ZINC000100395649 370278165 /nfs/dbraw/zinc/27/81/65/370278165.db2.gz SGLFMIPRTDRQPP-JYFOCSDGSA-N -1 3 268.316 3.331 50 30 CGEAHM COc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)c([O-])c1 ZINC000254391809 377705582 /nfs/dbraw/zinc/70/55/82/377705582.db2.gz XRGRLQOOVAUDJF-UHFFFAOYSA-N -1 3 296.330 3.113 50 30 CGEAHM COc1cc(/C=N/c2ccc(C)cc2[O-])ccc1O ZINC000000243755 368322811 /nfs/dbraw/zinc/32/28/11/368322811.db2.gz VGBMZWFTOJHUAH-CXUHLZMHSA-N -1 3 257.289 3.165 50 30 CGEAHM COc1ccc([O-])c(C=Nc2ccc(C#N)cc2)c1 ZINC000252619954 393124663 /nfs/dbraw/zinc/12/46/63/393124663.db2.gz LUVVAIAJGZCPTI-UHFFFAOYSA-N -1 3 252.273 3.023 50 30 CGEAHM Fc1ccc(-c2csc(=NN=Cc3ccco3)[n-]2)cc1 ZINC000004755691 170012695 /nfs/dbraw/zinc/01/26/95/170012695.db2.gz KQJYYYWXQZUJJW-LZYBPNLTSA-N -1 3 287.319 3.410 50 30 CGEAHM Cc1ncc(CO)c(/C=N/c2ccc(C(C)C)cc2)c1[O-] ZINC000005110585 170067021 /nfs/dbraw/zinc/06/70/21/170067021.db2.gz DUNDEFUVYMWJII-DJKKODMXSA-N -1 3 284.359 3.462 50 30 CGEAHM CCOc1cc(/C=C2/Cc3c(cccc3[O-])C2=O)ccc1O ZINC000096931929 185132009 /nfs/dbraw/zinc/13/20/09/185132009.db2.gz APOGYZXWGNTKQY-WQLSENKSSA-N -1 3 296.322 3.319 50 30 CGEAHM COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1[O-] ZINC000000066070 368281780 /nfs/dbraw/zinc/28/17/80/368281780.db2.gz FRIHZDIPSLTTCR-CXUHLZMHSA-N -1 3 286.287 3.368 50 30 CGEAHM C=CCc1cc(C)cc(-n2nc3ccccc3n2)c1[O-] ZINC000000151989 368303952 /nfs/dbraw/zinc/30/39/52/368303952.db2.gz YKONWVIRECCMQE-UHFFFAOYSA-N -1 3 265.316 3.163 50 30 CGEAHM C=CCc1c(C)nc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000018022373 368737609 /nfs/dbraw/zinc/73/76/09/368737609.db2.gz SOVYWRNVSMLEGW-UHFFFAOYSA-N -1 3 260.724 3.127 50 30 CGEAHM O=C(/C=C\c1ccc2c(c1)OCCO2)c1cccc([O-])c1 ZINC000033476764 368965250 /nfs/dbraw/zinc/96/52/50/368965250.db2.gz HSQFWCRQYCGDOC-XQRVVYSFSA-N -1 3 282.295 3.060 50 30 CGEAHM Cc1ccc(C=CC(=O)C(C#N)=C([O-])c2cccs2)o1 ZINC000104257689 397650072 /nfs/dbraw/zinc/65/00/72/397650072.db2.gz FAFDTASHERKPPG-ZHRWSRJISA-N -1 3 285.324 3.255 50 30 CGEAHM COc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1 ZINC000011335916 278007169 /nfs/dbraw/zinc/00/71/69/278007169.db2.gz DPAZIDPQVDSPSX-XYOKQWHBSA-N -1 3 266.296 3.223 50 30 CGEAHM COc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1F ZINC000096891386 185124538 /nfs/dbraw/zinc/12/45/38/185124538.db2.gz VGOKWYYOPQPBAV-ALCCZGGFSA-N -1 3 272.275 3.436 50 30 CGEAHM Cn1c2ccccc2nc1/N=C/c1ccc([O-])cc1 ZINC000005286091 344860973 /nfs/dbraw/zinc/86/09/73/344860973.db2.gz QQICRFYBLUSOLQ-MHWRWJLKSA-N -1 3 251.289 3.030 50 30 CGEAHM CC1(C)Cc2ccccc2C(NN=Cc2ccccc2[O-])=N1 ZINC000000231763 368320309 /nfs/dbraw/zinc/32/03/09/368320309.db2.gz ARACHFZUFSXQHQ-XDHOZWIPSA-N -1 3 293.370 3.097 50 30 CGEAHM COc1ccc(OC)c(/N=C\c2ccccc2[O-])c1 ZINC000002170692 368448120 /nfs/dbraw/zinc/44/81/20/368448120.db2.gz AVYZBJKQGNDSEQ-YBEGLDIGSA-N -1 3 257.289 3.160 50 30 CGEAHM O=C1c2cccc([O-])c2C/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000011335844 368590569 /nfs/dbraw/zinc/59/05/69/368590569.db2.gz ZTXBUIMTUKDKBG-XFFZJAGNSA-N -1 3 281.267 3.123 50 30 CGEAHM COc1ccc2c(c1)O/C(=C\c1ccccc1[O-])C2=O ZINC000011869336 368598360 /nfs/dbraw/zinc/59/83/60/368598360.db2.gz ICMWTPVWUOBMQZ-NVNXTCNLSA-N -1 3 268.268 3.017 50 30 biogenic CGEAHM CCS[C@@H](C)C[C@H]1Cc2onc(C)c2/C(=N\[O-])C1 ZINC000013154771 368646459 /nfs/dbraw/zinc/64/64/59/368646459.db2.gz WSPHPYGXDDGWJW-YTUMRLNUSA-N -1 3 268.382 3.255 50 30 CGEAHM N#Cc1ccccc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000016101128 368707627 /nfs/dbraw/zinc/70/76/27/368707627.db2.gz NESQVFOUKYQOAT-UHFFFAOYSA-N -1 3 292.747 3.012 50 30 CGEAHM COc1cc(/C=N/[O-])ccc1OCc1ccc(C)cc1 ZINC000016292470 368711758 /nfs/dbraw/zinc/71/17/58/368711758.db2.gz STTXDXFTIULFQC-LICLKQGHSA-N -1 3 271.316 3.391 50 30 CGEAHM CC(=O)Nc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000016918418 368722485 /nfs/dbraw/zinc/72/24/85/368722485.db2.gz OKBVVJYMRKKEKE-MHWRWJLKSA-N -1 3 254.289 3.101 50 30 CGEAHM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccccc1 ZINC000017971300 368736042 /nfs/dbraw/zinc/73/60/42/368736042.db2.gz MJEQZGUYSNGRPW-NTEUORMPSA-N -1 3 298.729 3.471 50 30 CGEAHM O=[N+]([O-])c1ccc(C=N[N-]c2nc3ccccc3o2)cc1 ZINC000031939381 368921208 /nfs/dbraw/zinc/92/12/08/368921208.db2.gz OTFSSODKJATZQV-DHDCSXOGSA-N -1 3 282.259 3.182 50 30 CGEAHM CC(C)(C)[C@@H](OC(=O)c1ccc(C#N)[n-]1)C(F)(F)F ZINC000132902813 542077197 /nfs/dbraw/zinc/07/71/97/542077197.db2.gz CIHMPYPESWGUAO-SNVBAGLBSA-N -1 3 274.242 3.020 50 30 CGEAHM Cc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1[N+](=O)[O-] ZINC000098002294 392263500 /nfs/dbraw/zinc/26/35/00/392263500.db2.gz UVKFPMNNJYWQCA-GHXNOFRVSA-N -1 3 295.294 3.431 50 30 CGEAHM C=C(C)CCSc1nc(=O)cc([O-])n1C1CCCC1 ZINC000252489956 131135119 /nfs/dbraw/zinc/13/51/19/131135119.db2.gz KGBTWRSJVVXIQI-UHFFFAOYSA-N -1 3 280.393 3.122 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2C)s1 ZINC000103503611 397649289 /nfs/dbraw/zinc/64/92/89/397649289.db2.gz ATGKJFLBJKUKSU-GFCCVEGCSA-N -1 3 298.367 3.326 50 30 CGEAHM CN=C([S-])NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000004749709 170011413 /nfs/dbraw/zinc/01/14/13/170011413.db2.gz IFFJQTOGVCOLBL-CPSFFCFKSA-N -1 3 296.610 3.486 50 30 CGEAHM COc1cccc(C=N[N-]c2nc3ccccc3o2)c1 ZINC000004863113 170031940 /nfs/dbraw/zinc/03/19/40/170031940.db2.gz KZXJXGWHWYOUCC-MHWRWJLKSA-N -1 3 267.288 3.282 50 30 CGEAHM COc1cc(/C=C/C(=O)c2cccnc2)cc(Cl)c1[O-] ZINC000009460040 170377477 /nfs/dbraw/zinc/37/74/77/170377477.db2.gz IOBOMXKAPQGWLR-SNAWJCMRSA-N -1 3 289.718 3.345 50 30 CGEAHM CSC(=S)C(=C[O-])c1ccc(Br)cc1 ZINC000003210655 344857632 /nfs/dbraw/zinc/85/76/32/344857632.db2.gz CIQJLKFLVZRJKD-VIFPVBQESA-N -1 3 289.219 3.422 50 30 CGEAHM [O-]c1ccc(/C=N/c2nc3c(s2)CCCC3)cc1 ZINC000000064300 368280921 /nfs/dbraw/zinc/28/09/21/368280921.db2.gz WPCPFPOAZIPPRP-OQLLNIDSSA-N -1 3 258.346 3.478 50 30 CGEAHM CCOc1ccc2c(c1)O/C(=C/c1ccc([O-])cc1)C2=O ZINC000002135561 368447638 /nfs/dbraw/zinc/44/76/38/368447638.db2.gz WWDIVNMEJBXNPP-CXUHLZMHSA-N -1 3 282.295 3.407 50 30 biogenic CGEAHM C=CCSC(=N)N/N=C/c1c([O-])ccc2ccccc21 ZINC000002319460 368452128 /nfs/dbraw/zinc/45/21/28/368452128.db2.gz IXIGRVITDDGCKN-LICLKQGHSA-N -1 3 285.372 3.323 50 30 CGEAHM [O-]c1ccc2ccccc2c1CN=Nc1ccc(Cl)nn1 ZINC000012360339 368609914 /nfs/dbraw/zinc/60/99/14/368609914.db2.gz KMZGIUJBTYFKMG-MFOYZWKCSA-N -1 3 298.733 3.435 50 30 CGEAHM [O-]/N=C(/c1nccn1-c1ccccc1)c1ccccc1 ZINC000032004944 368922480 /nfs/dbraw/zinc/92/24/80/368922480.db2.gz AVRTVXCQEPODGG-OBGWFSINSA-N -1 3 263.300 3.099 50 30 CGEAHM COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000004672246 169996237 /nfs/dbraw/zinc/99/62/37/169996237.db2.gz FZKRJJCWTXXELC-OQLLNIDSSA-N -1 3 272.260 3.060 50 30 CGEAHM Cc1ccc(Cl)cc1/N=C/c1c([O-])c(C)ncc1CO ZINC000005110693 170067130 /nfs/dbraw/zinc/06/71/30/170067130.db2.gz NKVLUEKKCCGPON-CNHKJKLMSA-N -1 3 290.750 3.300 50 30 CGEAHM CC(=O)Nc1nnc(SCc2ccc(Cl)cc2)[n-]1 ZINC000009926589 170391153 /nfs/dbraw/zinc/39/11/53/170391153.db2.gz DZMPPBXUUGHKDE-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM CC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[n-]1 ZINC000009926589 170391155 /nfs/dbraw/zinc/39/11/55/170391155.db2.gz DZMPPBXUUGHKDE-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM CC(=O)Nc1n[n-]c(SCc2ccc(Cl)cc2)n1 ZINC000009926589 170391158 /nfs/dbraw/zinc/39/11/58/170391158.db2.gz DZMPPBXUUGHKDE-UHFFFAOYSA-N -1 3 282.756 3.358 50 30 CGEAHM Cc1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1[N+](=O)[O-] ZINC000011336129 278779152 /nfs/dbraw/zinc/77/91/52/278779152.db2.gz UVKFPMNNJYWQCA-KPKJPENVSA-N -1 3 295.294 3.431 50 30 CGEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000011865211 280671746 /nfs/dbraw/zinc/67/17/46/280671746.db2.gz IBIYWWMZUHRNTD-ZSOIEALJSA-N -1 3 270.259 3.456 50 30 biogenic CGEAHM CC(=O)Nc1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252623097 346392256 /nfs/dbraw/zinc/39/22/56/346392256.db2.gz OKBVVJYMRKKEKE-UHFFFAOYSA-N -1 3 254.289 3.101 50 30 CGEAHM Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([O-])cc1 ZINC000000065535 368282132 /nfs/dbraw/zinc/28/21/32/368282132.db2.gz YCCKMOWVQGUYDJ-OQLLNIDSSA-N -1 3 256.261 3.359 50 30 CGEAHM CN(/N=C/c1ccccc1[O-])C(=S)c1ccccc1 ZINC000000432542 368365380 /nfs/dbraw/zinc/36/53/80/368365380.db2.gz GNOWARPDNBSMLG-LFIBNONCSA-N -1 3 270.357 3.034 50 30 CGEAHM COc1cc(/C=C2/Cc3ccccc3C2=O)cc(OC)c1[O-] ZINC000033414596 368963497 /nfs/dbraw/zinc/96/34/97/368963497.db2.gz GTKZOZHCPXVOKP-QPEQYQDCSA-N -1 3 296.322 3.232 50 30 CGEAHM CCCCCCCCc1c(O)nc(SCC)[n-]c1=O ZINC000059103747 369578152 /nfs/dbraw/zinc/57/81/52/369578152.db2.gz GEDAPHCDRLVCRB-UHFFFAOYSA-N -1 3 284.425 3.491 50 30 CGEAHM COc1cc(/N=C/c2ccccc2[O-])cc(OC)c1OC ZINC000100037353 370270643 /nfs/dbraw/zinc/27/06/43/370270643.db2.gz VEAAQDRXFLSRKY-LICLKQGHSA-N -1 3 287.315 3.169 50 30 CGEAHM CN(C)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1[O-] ZINC000044123985 175143533 /nfs/dbraw/zinc/14/35/33/175143533.db2.gz XUPPBOMDIRRIBP-ZHACJKMWSA-N -1 3 297.354 3.229 50 30 CGEAHM NC(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1 ZINC000000297549 368336126 /nfs/dbraw/zinc/33/61/26/368336126.db2.gz LZSTUHLVQSBCKL-RGVLZGJSSA-N -1 3 290.322 3.395 50 30 CGEAHM CCCCCCC[C@@]1(C)SC([N-]C(C)=O)=NN1C(C)=O ZINC000002475761 368455681 /nfs/dbraw/zinc/45/56/81/368455681.db2.gz ZQFYAFXFNLCOTE-CQSZACIVSA-N -1 3 299.440 3.066 50 30 CGEAHM COc1cc(/C=N/[O-])ccc1OCc1ccc(F)cc1 ZINC000016214651 368710406 /nfs/dbraw/zinc/71/04/06/368710406.db2.gz INYUAFBGJOBIJN-RQZCQDPDSA-N -1 3 275.279 3.221 50 30 CGEAHM CCOc1cc(Br)c(C=N[O-])cc1OCC ZINC000252632246 377645494 /nfs/dbraw/zinc/64/54/94/377645494.db2.gz VRIXXITXYZHAHX-UHFFFAOYSA-N -1 3 288.141 3.055 50 30 CGEAHM [O-]c1ccccc1/C=N/C1=NN(c2ccccc2)CC1 ZINC000000509953 285397589 /nfs/dbraw/zinc/39/75/89/285397589.db2.gz LYRBGXFUTKNNMW-SFQUDFHCSA-N -1 3 265.316 3.035 50 30 CGEAHM COc1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1 ZINC000252620735 393124220 /nfs/dbraw/zinc/12/42/20/393124220.db2.gz MKWJEACOGUULPU-UHFFFAOYSA-N -1 3 267.288 3.028 50 30 CGEAHM C[C@H]1CC(=O)N([O-])C1(Cc1ccccc1)Cc1ccccc1 ZINC000000391641 299703728 /nfs/dbraw/zinc/70/37/28/299703728.db2.gz BVVLZLOVQSQCCE-HNNXBMFYSA-N -1 3 295.382 3.468 50 30 CGEAHM N#Cc1ccsc1[N-]C(=O)c1ccc(Br)o1 ZINC000009154611 170364589 /nfs/dbraw/zinc/36/45/89/170364589.db2.gz SCTRXKJJBOIKGB-UHFFFAOYSA-N -1 3 297.133 3.228 50 30 CGEAHM C/C(=N\[O-])c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000015636943 170673298 /nfs/dbraw/zinc/67/32/98/170673298.db2.gz CBBMMXMDMXFIBL-CPNJWEJPSA-N -1 3 296.326 3.214 50 30 CGEAHM CCCCc1cc(=O)oc2c(C)c(O)c(/C(C)=N/[O-])cc12 ZINC000888088396 619233129 /nfs/dbraw/zinc/23/31/29/619233129.db2.gz VVRHQEZZQXUIMO-LICLKQGHSA-N -1 3 289.331 3.348 50 30 CGEAHM Cn1c2ccccc2nc1/N=C/c1ccccc1[O-] ZINC000000041817 368275446 /nfs/dbraw/zinc/27/54/46/368275446.db2.gz NFCJEGPENDRYJY-MHWRWJLKSA-N -1 3 251.289 3.030 50 30 CGEAHM CC(=O)Nc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000000276739 368331056 /nfs/dbraw/zinc/33/10/56/368331056.db2.gz WQCKPMQJVVEGCC-MHWRWJLKSA-N -1 3 254.289 3.101 50 30 CGEAHM C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1[O-] ZINC000018143439 368740778 /nfs/dbraw/zinc/74/07/78/368740778.db2.gz HYSJPMXXBBUBMN-LDADJPATSA-N -1 3 299.399 3.411 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000058193211 369558267 /nfs/dbraw/zinc/55/82/67/369558267.db2.gz ICKZPPGUUMABNJ-SNAWJCMRSA-N -1 3 297.343 3.230 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000058193211 369558272 /nfs/dbraw/zinc/55/82/72/369558272.db2.gz ICKZPPGUUMABNJ-SNAWJCMRSA-N -1 3 297.343 3.230 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000058193211 369558273 /nfs/dbraw/zinc/55/82/73/369558273.db2.gz ICKZPPGUUMABNJ-SNAWJCMRSA-N -1 3 297.343 3.230 50 30 CGEAHM CCOc1cc(C/N=C/c2ccccc2[O-])ccc1OC ZINC000057411867 392107165 /nfs/dbraw/zinc/10/71/65/392107165.db2.gz NKDYRKDDPSJGHI-LDADJPATSA-N -1 3 285.343 3.419 50 30 CGEAHM O=C(Cc1cccc(F)c1)Nc1nnc(-c2ccco2)[n-]1 ZINC000013002871 260067336 /nfs/dbraw/zinc/06/73/36/260067336.db2.gz HTOUOAKZIAZQPE-UHFFFAOYSA-N -1 3 286.266 3.035 50 30 CGEAHM O=C(Cc1cccc(F)c1)Nc1nc(-c2ccco2)n[n-]1 ZINC000013002871 260067337 /nfs/dbraw/zinc/06/73/37/260067337.db2.gz HTOUOAKZIAZQPE-UHFFFAOYSA-N -1 3 286.266 3.035 50 30 CGEAHM O=C(Cc1cccc(F)c1)Nc1n[n-]c(-c2ccco2)n1 ZINC000013002871 260067338 /nfs/dbraw/zinc/06/73/38/260067338.db2.gz HTOUOAKZIAZQPE-UHFFFAOYSA-N -1 3 286.266 3.035 50 30 CGEAHM COc1cc(/C=C/C(=O)c2ccncc2)cc(Cl)c1[O-] ZINC000095351091 620518001 /nfs/dbraw/zinc/51/80/01/620518001.db2.gz ARAJPXVYDZGVQU-NSCUHMNNSA-N -1 3 289.718 3.345 50 30 CGEAHM CCOC(=O)c1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000000131081 368297581 /nfs/dbraw/zinc/29/75/81/368297581.db2.gz IGSNRCBZTGTHDY-GZTJUZNOSA-N -1 3 269.300 3.320 50 30 CGEAHM CC(C)(C)c1cc(CCC(=O)N[O-])cc(C(C)(C)C)c1O ZINC000013510667 368655726 /nfs/dbraw/zinc/65/57/26/368655726.db2.gz SCUCTSXFKMZLNB-UHFFFAOYSA-N -1 3 293.407 3.425 50 30 CGEAHM COC(=O)c1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1 ZINC000069840452 369773903 /nfs/dbraw/zinc/77/39/03/369773903.db2.gz MYNRJHKKPLBHQI-LCYFTJDESA-N -1 3 294.306 3.001 50 30 CGEAHM COc1ccc(/C=C/C(=O)c2cccc([O-])c2)c(OC)c1 ZINC000008322395 397603866 /nfs/dbraw/zinc/60/38/66/397603866.db2.gz MMJHQICOQQTKCA-VQHVLOKHSA-N -1 3 284.311 3.306 50 30 CGEAHM [O-]c1cc(O)ccc1C=NNc1cccc2cccnc21 ZINC000005008891 170054798 /nfs/dbraw/zinc/05/47/98/170054798.db2.gz XHFHISCLVHPFPB-VCHYOVAHSA-N -1 3 279.299 3.092 50 30 CGEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1cccs1)O2 ZINC000011865216 278749710 /nfs/dbraw/zinc/74/97/10/278749710.db2.gz LQXUNCXJKRJKOX-GHXNOFRVSA-N -1 3 258.298 3.378 50 30 CGEAHM Cc1cc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)no1 ZINC000003908628 280375981 /nfs/dbraw/zinc/37/59/81/280375981.db2.gz ZSSNHLJWIDWUJU-UHFFFAOYSA-N -1 3 287.344 3.047 50 30 CGEAHM NC(=O)[C@@H]1CCC[C@H](/N=C\c2c([O-])ccc3ccccc32)C1 ZINC000606443530 348184481 /nfs/dbraw/zinc/18/44/81/348184481.db2.gz DZIYUTZKBHACON-ITWRBKLFSA-N -1 3 296.370 3.008 50 30 CGEAHM O=C1[N-]C(=NN=Cc2ccco2)S[C@@H]1c1ccccc1 ZINC000004482690 368547495 /nfs/dbraw/zinc/54/74/95/368547495.db2.gz AJSTWFHGCRTEHS-KMHUVPDISA-N -1 3 285.328 3.414 50 30 CGEAHM CCc1noc(C)c1C(=O)[N-]c1sc(C)c(C)c1C#N ZINC000013327170 368650333 /nfs/dbraw/zinc/65/03/33/368650333.db2.gz DWKPDFZOWDPZHA-UHFFFAOYSA-N -1 3 289.360 3.348 50 30 CGEAHM Cn1c(/C=N/c2ccccc2[O-])nc2ccccc21 ZINC000013777616 368667779 /nfs/dbraw/zinc/66/77/79/368667779.db2.gz LBBDZNWXTHOYCT-MHWRWJLKSA-N -1 3 251.289 3.030 50 30 CGEAHM Cc1ccc(-c2nnc(NC(=O)CSC(C)(C)C)[n-]2)o1 ZINC000095418910 370187171 /nfs/dbraw/zinc/18/71/71/370187171.db2.gz SXWKERLXLIECHH-UHFFFAOYSA-N -1 3 294.380 3.493 50 30 CGEAHM Cc1ccc(-c2n[n-]c(NC(=O)CSC(C)(C)C)n2)o1 ZINC000095418910 370187175 /nfs/dbraw/zinc/18/71/75/370187175.db2.gz SXWKERLXLIECHH-UHFFFAOYSA-N -1 3 294.380 3.493 50 30 CGEAHM Cc1ccc(-c2nc(NC(=O)CSC(C)(C)C)n[n-]2)o1 ZINC000095418910 370187179 /nfs/dbraw/zinc/18/71/79/370187179.db2.gz SXWKERLXLIECHH-UHFFFAOYSA-N -1 3 294.380 3.493 50 30 CGEAHM [O-]c1ccc2ccccc2c1/C=N/C[C@H]1CCCO1 ZINC000100039988 370270591 /nfs/dbraw/zinc/27/05/91/370270591.db2.gz YDNZNCPBDSCZFD-VVBXCHJUSA-N -1 3 255.317 3.143 50 30 CGEAHM COc1ccc(C=Nc2ccc([O-])cc2)cc1OC ZINC000252612975 377640914 /nfs/dbraw/zinc/64/09/14/377640914.db2.gz IYEYNXRUMDCYGJ-UHFFFAOYSA-N -1 3 257.289 3.160 50 30 CGEAHM CCOc1cc(C=N[O-])cc(Cl)c1OC(C)C ZINC000252588592 377641690 /nfs/dbraw/zinc/64/16/90/377641690.db2.gz ACUPAPLUUKEMDI-UHFFFAOYSA-N -1 3 257.717 3.334 50 30 CGEAHM O=C1c2ccccc2OC/C1=C\c1ccc([O-])cc1 ZINC000003637289 285024993 /nfs/dbraw/zinc/02/49/93/285024993.db2.gz NIGIWYGQQJWVST-FMIVXFBMSA-N -1 3 252.269 3.051 50 30 CGEAHM [O-]c1ccc(Br)cc1/C=N/c1ccccn1 ZINC000000101108 285384068 /nfs/dbraw/zinc/38/40/68/285384068.db2.gz RXKWERDYZGNGDB-OVCLIPMQSA-N -1 3 277.121 3.300 50 30 CGEAHM Cc1cccc(NC(=O)C(C#N)=C([O-])c2ccc(F)cc2)c1 ZINC000103503965 397649015 /nfs/dbraw/zinc/64/90/15/397649015.db2.gz NHTDUHBNKQTXMZ-OAHLLOKOSA-N -1 3 296.301 3.095 50 30 CGEAHM Cc1ncc(CO)c(/C=N/c2ccc(F)c(Cl)c2)c1[O-] ZINC000005110592 170067245 /nfs/dbraw/zinc/06/72/45/170067245.db2.gz WFKQPGWIZLSQOQ-NGYBGAFCSA-N -1 3 294.713 3.131 50 30 CGEAHM C=CCOc1ccc(-c2cc(C(F)(F)F)[n-]c(=O)n2)cc1 ZINC000005847454 170146817 /nfs/dbraw/zinc/14/68/17/170146817.db2.gz POEPOFYJGPGECJ-UHFFFAOYSA-N -1 3 296.248 3.433 50 30 CGEAHM COc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1 ZINC000006432881 170201055 /nfs/dbraw/zinc/20/10/55/170201055.db2.gz HCODGRNWIHKGNS-JXMROGBWSA-N -1 3 254.285 3.297 50 30 CGEAHM COc1cc(/C=C/C(=O)c2cccc([O-])c2)ccc1O ZINC000008322391 170331099 /nfs/dbraw/zinc/33/10/99/170331099.db2.gz FKAOVEGIBNDGIP-FNORWQNLSA-N -1 3 270.284 3.003 50 30 CGEAHM O=C(/C=C/c1cc(Br)ccc1[O-])C1CC1 ZINC000071785180 327105180 /nfs/dbraw/zinc/10/51/80/327105180.db2.gz FOLISHFUWHPTMG-HWKANZROSA-N -1 3 267.122 3.147 50 30 CGEAHM COc1cc(C(=O)/C=C\c2ccccc2[N+](=O)[O-])ccc1[O-] ZINC000097993506 640888163 /nfs/dbraw/zinc/88/81/63/640888163.db2.gz NCKRXLJBOCONNK-VURMDHGXSA-N -1 3 299.282 3.205 50 30 CGEAHM Cc1cc(C)n(/N=C/c2c([O-])ccc3ccccc23)c(=O)c1 ZINC000000358369 368347658 /nfs/dbraw/zinc/34/76/58/368347658.db2.gz BCWIIYITFBTJCM-YBFXNURJSA-N -1 3 292.338 3.206 50 30 CGEAHM Cc1noc(C)c1C(=O)[N-]c1sc(C)c(C)c1C#N ZINC000001056085 368400857 /nfs/dbraw/zinc/40/08/57/368400857.db2.gz RVKZWCGQLPGETM-UHFFFAOYSA-N -1 3 275.333 3.094 50 30 CGEAHM COC(=O)c1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1 ZINC000033476773 368965010 /nfs/dbraw/zinc/96/50/10/368965010.db2.gz RTLVEBIPIJOMFJ-YFHOEESVSA-N -1 3 282.295 3.075 50 30 CGEAHM COc1ccc(C=Nc2cccc([N+](=O)[O-])c2C)cc1[O-] ZINC000252460472 377623676 /nfs/dbraw/zinc/62/36/76/377623676.db2.gz FRIHZDIPSLTTCR-UHFFFAOYSA-N -1 3 286.287 3.368 50 30 CGEAHM O=C1C=C([O-])C[C@H](c2ccc(Br)cc2)C1 ZINC000005635216 296313772 /nfs/dbraw/zinc/31/37/72/296313772.db2.gz HHMWBDMCXBQXKK-SECBINFHSA-N -1 3 267.122 3.338 50 30 CGEAHM O=C1C=C([O-])C[C@@H](c2ccc(Br)cc2)C1 ZINC000005635216 296313773 /nfs/dbraw/zinc/31/37/73/296313773.db2.gz HHMWBDMCXBQXKK-SECBINFHSA-N -1 3 267.122 3.338 50 30 CGEAHM C=CCN(Cc1ccco1)C(=O)c1cc(C)ccc1[O-] ZINC000065382295 392146994 /nfs/dbraw/zinc/14/69/94/392146994.db2.gz IJIXYGGYQLLCID-UHFFFAOYSA-N -1 3 271.316 3.122 50 30 CGEAHM Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2C)s1 ZINC000103503610 397649247 /nfs/dbraw/zinc/64/92/47/397649247.db2.gz ATGKJFLBJKUKSU-LBPRGKRZSA-N -1 3 298.367 3.326 50 30 CGEAHM COC(=O)c1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1 ZINC000005156263 170071889 /nfs/dbraw/zinc/07/18/89/170071889.db2.gz RTLVEBIPIJOMFJ-JXMROGBWSA-N -1 3 282.295 3.075 50 30 CGEAHM C=CCN=C([S-])NN=Cc1c(Cl)cccc1Cl ZINC000005181912 170073921 /nfs/dbraw/zinc/07/39/21/170073921.db2.gz LJGGLEVLUJQHMF-CHHVJCJISA-N -1 3 288.203 3.389 50 30 CGEAHM C=CCN(CC=C)Cn1nc(-c2cccs2)[n-]c1=S ZINC000006312859 170190120 /nfs/dbraw/zinc/19/01/20/170190120.db2.gz FOYWIFYVIOWSBD-UHFFFAOYSA-N -1 3 292.433 3.301 50 30 CGEAHM N#CC=C([O-])c1c[nH]c2cccc(Br)c12 ZINC000035605865 172292586 /nfs/dbraw/zinc/29/25/86/172292586.db2.gz WHTCCMFNVUPUAI-UHFFFAOYSA-N -1 3 263.094 3.027 50 30 CGEAHM COc1ccc(CC(=N[O-])c2ccc(OC)cc2)cc1 ZINC000254848300 619397868 /nfs/dbraw/zinc/39/78/68/619397868.db2.gz HQIRMFJXORPNQN-UHFFFAOYSA-N -1 3 271.316 3.125 50 30 CGEAHM COc1cc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000033474364 624334961 /nfs/dbraw/zinc/33/49/61/624334961.db2.gz MQKQVMWZNZCKPA-YWEYNIOJSA-N -1 3 299.282 3.205 50 30 CGEAHM COc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1 ZINC000096792710 185114424 /nfs/dbraw/zinc/11/44/24/185114424.db2.gz HCODGRNWIHKGNS-YFHOEESVSA-N -1 3 254.285 3.297 50 30 CGEAHM Cc1ccc(NC(=S)NN=Cc2ccccc2[O-])cc1 ZINC000254490152 346395880 /nfs/dbraw/zinc/39/58/80/346395880.db2.gz OVHMKBPLRDYIKQ-UHFFFAOYSA-N -1 3 285.372 3.021 50 30 CGEAHM N#Cc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1 ZINC000011335962 283121293 /nfs/dbraw/zinc/12/12/93/283121293.db2.gz PVQJARRUBVZBCF-JYRVWZFOSA-N -1 3 261.280 3.086 50 30 CGEAHM [O-]c1ccc(Br)cc1CN=Nc1nccs1 ZINC000004387927 368546319 /nfs/dbraw/zinc/54/63/19/368546319.db2.gz OKZIDZZTEGNICL-AWNIVKPZSA-N -1 3 298.165 3.057 50 30 CGEAHM COc1ccc(CC/N=C/c2ccccc2[O-])cc1OC ZINC000100291627 370276132 /nfs/dbraw/zinc/27/61/32/370276132.db2.gz ASARVGFHKPGWSZ-LDADJPATSA-N -1 3 285.343 3.071 50 30 CGEAHM COc1cc(C=Nc2ccc(C)cc2[O-])ccc1OC(C)=O ZINC000252462023 377623828 /nfs/dbraw/zinc/62/38/28/377623828.db2.gz PFTDIUKYENWUSL-UHFFFAOYSA-N -1 3 299.326 3.385 50 30 CGEAHM CC(C)c1csc(C(C#N)=C([O-])c2cccn2C)n1 ZINC000080457686 392221749 /nfs/dbraw/zinc/22/17/49/392221749.db2.gz XRENREDUQYSEPW-SNVBAGLBSA-N -1 3 273.361 3.095 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000096313802 392248301 /nfs/dbraw/zinc/24/83/01/392248301.db2.gz ICKZPPGUUMABNJ-PLNGDYQASA-N -1 3 297.343 3.230 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000096313802 392248305 /nfs/dbraw/zinc/24/83/05/392248305.db2.gz ICKZPPGUUMABNJ-PLNGDYQASA-N -1 3 297.343 3.230 50 30 CGEAHM O=C(C=Cc1ccsc1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000096313802 392248310 /nfs/dbraw/zinc/24/83/10/392248310.db2.gz ICKZPPGUUMABNJ-PLNGDYQASA-N -1 3 297.343 3.230 50 30 CGEAHM Cc1ncc(CO)c(/C=N/c2cccc3ccccc32)c1[O-] ZINC000004703526 170001989 /nfs/dbraw/zinc/00/19/89/170001989.db2.gz AGZGDAFAOXSJAF-KEBDBYFISA-N -1 3 292.338 3.492 50 30 CGEAHM COc1cc(C(=O)/C=C/c2ccc(F)cc2)ccc1[O-] ZINC000006646395 170221973 /nfs/dbraw/zinc/22/19/73/170221973.db2.gz DQFFJCPPUCZRKT-XBXARRHUSA-N -1 3 272.275 3.436 50 30 CGEAHM CCOc1cc(/C=N/[O-])ccc1OCc1ccccc1 ZINC000018251316 170749110 /nfs/dbraw/zinc/74/91/10/170749110.db2.gz TVVQTPSJGOWDKY-GZTJUZNOSA-N -1 3 271.316 3.472 50 30 CGEAHM COc1cc(/C=C/C(=O)c2ccsc2)cc(OC)c1[O-] ZINC000069492789 521941291 /nfs/dbraw/zinc/94/12/91/521941291.db2.gz XCCKMUAGENKQIZ-ONEGZZNKSA-N -1 3 290.340 3.367 50 30 CGEAHM