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[C@@H](C)C(=O)NCc1csc(C2CC2)n1 ZINC000584908656 928165924 /nfs/dbraw/zinc/16/59/24/928165924.db2.gz GXJLYSLSSHUNMP-SNVBAGLBSA-N 0 0 264.394 3.239 50 30 CGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1nc2ccccc2[nH]1 ZINC001506426455 937990199 /nfs/dbraw/zinc/99/01/99/937990199.db2.gz IKTLLZWJIPAUES-CHWSQXEVSA-N 0 0 281.359 3.298 50 30 CGEARN N#CCCCSc1n[nH]c(C=Cc2cccs2)n1 ZINC000012813059 230371027 /nfs/dbraw/zinc/37/10/27/230371027.db2.gz WQERSYDXMYMDNC-AATRIKPKSA-N 0 0 276.390 3.432 50 30 CGEARN CCN(CC)c1cccc(Br)c1C#N ZINC000095495715 184998808 /nfs/dbraw/zinc/99/88/08/184998808.db2.gz PNRILEQBGUNVBB-UHFFFAOYSA-N 0 0 253.143 3.167 50 30 CGEARN COc1ccc(NC(=O)/C=C\c2ccccc2C#N)cc1 ZINC000096930839 185132002 /nfs/dbraw/zinc/13/20/02/185132002.db2.gz ADCVUPNZMLESNZ-WDZFZDKYSA-N 0 0 278.311 3.219 50 30 CGEARN C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccc(O)cc2)C1 ZINC000000048460 344854163 /nfs/dbraw/zinc/85/41/63/344854163.db2.gz VPPQKVUYJXAKHG-AWEZNQCLSA-N 0 0 284.359 3.410 50 30 CGEARN N#CCc1ccccc1/C=C1\OC(=O)c2ccccc21 ZINC000005945938 344864029 /nfs/dbraw/zinc/86/40/29/344864029.db2.gz VWYNXKIVDXQRHJ-WJDWOHSUSA-N 0 0 261.280 3.421 50 30 CGEARN N#Cc1ccc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1 ZINC000015580040 344884192 /nfs/dbraw/zinc/88/41/92/344884192.db2.gz TYJBPANYNDQYNH-HNNXBMFYSA-N 0 0 298.729 3.154 50 30 CGEARN CC[C@@H](CC#N)NC(=O)c1csc2ccccc21 ZINC000054177857 345130235 /nfs/dbraw/zinc/13/02/35/345130235.db2.gz CDKDHDOIOLLRGW-JTQLQIEISA-N 0 0 258.346 3.323 50 30 CGEARN C[C@H](Nc1cccc(F)c1C#N)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000060856747 345223675 /nfs/dbraw/zinc/22/36/75/345223675.db2.gz ACJQFJCVGBDEQW-VIFPVBQESA-N 0 0 296.305 3.040 50 30 CGEARN CC(=O)c1ccc(C(=O)N[C@@H](C#N)c2ccccc2C)cc1 ZINC000072290601 345409016 /nfs/dbraw/zinc/40/90/16/345409016.db2.gz XQSBZZNNFUYRHS-KRWDZBQOSA-N 0 0 292.338 3.192 50 30 CGEARN N#Cc1cccc(NC(=O)/C=C\c2ccccc2C#N)c1 ZINC000073141923 345432303 /nfs/dbraw/zinc/43/23/03/345432303.db2.gz LJRMIPHKBINCKT-HJWRWDBZSA-N 0 0 273.295 3.082 50 30 CGEARN N#Cc1cc(F)ccc1N[C@H](CCO)c1ccccc1 ZINC000078302228 345599556 /nfs/dbraw/zinc/59/95/56/345599556.db2.gz JPZRPEBJFDTWEH-MRXNPFEDSA-N 0 0 270.307 3.233 50 30 CGEARN CC(=O)N1C(=Nc2ccccc2C)SCC1(C)C ZINC000096576453 345903230 /nfs/dbraw/zinc/90/32/30/345903230.db2.gz ISRAWIIDVRMPLS-UHFFFAOYSA-N 0 0 262.378 3.356 50 30 CGEARN CC=CC=CC(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000106141480 345929995 /nfs/dbraw/zinc/92/99/95/345929995.db2.gz CJGUFQRQTZTHRV-QMEIYDMWSA-N 0 0 252.273 3.136 50 30 CGEARN CCCCCCCOc1ccc([C@H]2CC(=O)NC2=O)cc1 ZINC000100660532 345911845 /nfs/dbraw/zinc/91/18/45/345911845.db2.gz QAUHPGOLGUHYIV-OAHLLOKOSA-N 0 0 289.375 3.166 50 30 CGEARN CC(Nc1cccc2ccccc21)=C1C(=O)CSC1=O ZINC000136500280 346091405 /nfs/dbraw/zinc/09/14/05/346091405.db2.gz NYUVWYIPNFGBAB-XNTDXEJSSA-N 0 0 283.352 3.368 50 30 CGEARN COc1cccc(Cl)c1CC(=O)O[C@H](C#N)C(C)(C)C ZINC000170617331 346195390 /nfs/dbraw/zinc/19/53/90/346195390.db2.gz BJVBUWCZVYMRLY-CYBMUJFWSA-N 0 0 295.766 3.373 50 30 CGEARN CC1=C2[C@@H]3OC(=O)C(C)(C)[C@H]3CC[C@@]2(C)CCC1=O ZINC000230210065 346320701 /nfs/dbraw/zinc/32/07/01/346320701.db2.gz DCEIGKSWGIVFLR-WNMQOVRZSA-N 0 0 262.349 3.034 50 30 CGEARN N#CCC1CN(Cc2ccc(C(F)(F)F)s2)C1 ZINC000597203190 347554321 /nfs/dbraw/zinc/55/43/21/347554321.db2.gz HSANPOANNJGUFE-UHFFFAOYSA-N 0 0 260.284 3.112 50 30 CGEARN CN(C)N=C/C=C1\CCC/C(=C\c2ccc(F)cc2)C1=O ZINC000606347750 348176552 /nfs/dbraw/zinc/17/65/52/348176552.db2.gz YPGPUEPLJRAHSC-JQYZFIOWSA-N 0 0 286.350 3.436 50 30 CGEARN CCc1cc(C#N)c(NC(=O)[C@@H]2Cc3ccccc32)s1 ZINC000336497324 213370561 /nfs/dbraw/zinc/37/05/61/213370561.db2.gz RGUNROIUAYYQLS-CQSZACIVSA-N 0 0 282.368 3.461 50 30 CGEARN C[C@@H](C[C@H](O)c1ccc(F)cc1)Nc1ccc(C#N)nc1 ZINC000154118195 188124380 /nfs/dbraw/zinc/12/43/80/188124380.db2.gz GFTMNSZWWVRJJV-ZBEGNZNMSA-N 0 0 285.322 3.016 50 30 CGEARN N#Cc1c2nc3ccccc3n2c(O)cc1C(F)(F)F ZINC000001001156 283083161 /nfs/dbraw/zinc/08/31/61/283083161.db2.gz NSMPADIWUYJQKF-UHFFFAOYSA-N 0 0 277.205 3.084 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1 ZINC000005702604 283113414 /nfs/dbraw/zinc/11/34/14/283113414.db2.gz NNCFBTKFKJOTTD-UHFFFAOYSA-N 0 0 258.208 3.398 50 30 CGEARN N#Cc1ccc(N2CCC(F)(F)C2)c(Br)c1 ZINC000169725869 283153378 /nfs/dbraw/zinc/15/33/78/283153378.db2.gz PBLIUBJOIPHDGU-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 ZINC000000230020 368320232 /nfs/dbraw/zinc/32/02/32/368320232.db2.gz YXZQFVGYUCERHF-XDJHFCHBSA-N 0 0 279.387 3.151 50 30 CGEARN CCC1(CC)C(=O)C(C)(C)C(=O)O[C@@H]1C#Cc1ccccc1 ZINC000000032882 368272995 /nfs/dbraw/zinc/27/29/95/368272995.db2.gz ACYJHSKFIFZBFZ-OAHLLOKOSA-N 0 0 298.382 3.365 50 30 CGEARN CC(=O)Nc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000000061181 368280596 /nfs/dbraw/zinc/28/05/96/368280596.db2.gz UMRCBZYYJHXQRS-MHWRWJLKSA-N 0 0 283.287 3.304 50 30 CGEARN COc1ccccc1C/N=C(\C)c1ccccc1O ZINC000000104118 368290395 /nfs/dbraw/zinc/29/03/95/368290395.db2.gz XUVRSBAYAZOWPQ-SFQUDFHCSA-N 0 0 255.317 3.410 50 30 CGEARN CCOC(=O)[C@@H](C#N)[C@@H](c1ccco1)c1ccccc1OC ZINC000000105380 368290985 /nfs/dbraw/zinc/29/09/85/368290985.db2.gz IHPGYIFHMJXLSW-BBRMVZONSA-N 0 0 299.326 3.123 50 30 CGEARN N#Cc1ccccc1NC(=O)c1ccccc1Cl ZINC000000112710 368293938 /nfs/dbraw/zinc/29/39/38/368293938.db2.gz JRWDMHLLRMAAGG-UHFFFAOYSA-N 0 0 256.692 3.464 50 30 CGEARN COC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1 ZINC000000125162 368296242 /nfs/dbraw/zinc/29/62/42/368296242.db2.gz REGJGNAXUMYLND-UHFFFAOYSA-N 0 0 286.356 3.139 50 30 CGEARN COc1cccc2c1OC1=C(C2)C(=O)CC(C)(C)C1 ZINC000000138064 368299330 /nfs/dbraw/zinc/29/93/30/368299330.db2.gz QPUIRWKOMDHNGL-UHFFFAOYSA-N 0 0 258.317 3.273 50 30 CGEARN CC(C)Oc1cccc(OCC(F)(F)F)c1C#N ZINC000000162074 368306097 /nfs/dbraw/zinc/30/60/97/368306097.db2.gz QDGFXYPAXBMFFT-UHFFFAOYSA-N 0 0 259.227 3.287 50 30 CGEARN CNc1ccc(-c2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000000251253 368325897 /nfs/dbraw/zinc/32/58/97/368325897.db2.gz SYUREEPOMYZVJA-UHFFFAOYSA-N 0 0 289.342 3.035 50 30 CGEARN CCCN(CCC)C1=CC(=O)C(C(C)(C)C)=CC1=O ZINC000000264443 368328177 /nfs/dbraw/zinc/32/81/77/368328177.db2.gz WOXQGZMCJLLPIS-UHFFFAOYSA-N 0 0 263.381 3.117 50 30 CGEARN C/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000000371473 368350148 /nfs/dbraw/zinc/35/01/48/368350148.db2.gz SQBWYGZDSUBEPK-ZROIWOOFSA-N 0 0 290.300 3.237 50 30 CGEARN N#CCC(=O)Nc1ccc(Nc2ccccc2)cc1 ZINC000000395947 368356500 /nfs/dbraw/zinc/35/65/00/368356500.db2.gz WZWYLDOAMXZIPG-UHFFFAOYSA-N 0 0 251.289 3.282 50 30 CGEARN CCOC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000000422244 368362540 /nfs/dbraw/zinc/36/25/40/368362540.db2.gz ASBDPVKYQKFTAG-UHFFFAOYSA-N 0 0 286.356 3.070 50 30 CGEARN COc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1 ZINC000000536758 368384951 /nfs/dbraw/zinc/38/49/51/368384951.db2.gz YOXDNLZEIOYSLM-UHFFFAOYSA-N 0 0 295.298 3.427 50 30 CGEARN COc1ccc(Sc2nc3sccn3c2C#N)cc1 ZINC000001393382 368410229 /nfs/dbraw/zinc/41/02/29/368410229.db2.gz JIAUUMODYZVDDL-UHFFFAOYSA-N 0 0 287.369 3.427 50 30 CGEARN CCOC(=O)c1cccc(-c2ccc(C#N)cc2)c1 ZINC000002245384 368450149 /nfs/dbraw/zinc/45/01/49/368450149.db2.gz KPLMOZNBQVTKCS-UHFFFAOYSA-N 0 0 251.285 3.402 50 30 CGEARN N#Cc1ccc(C(=O)c2ccccc2CN2CC=CC2)cc1 ZINC000002515880 368458544 /nfs/dbraw/zinc/45/85/44/368458544.db2.gz YZGTUPOJCGBAAI-UHFFFAOYSA-N 0 0 288.350 3.161 50 30 CGEARN C=CCN1C(=S)N=NC1[C@H](C)Oc1ccc(F)cc1 ZINC000002532695 368461932 /nfs/dbraw/zinc/46/19/32/368461932.db2.gz ZONDTQRLTAZGFU-VIFPVBQESA-N 0 0 279.340 3.032 50 30 CGEARN CCn1c(S[C@@H](C)C#N)nc2sc(C)c(C)c2c1=O ZINC000003374175 368505480 /nfs/dbraw/zinc/50/54/80/368505480.db2.gz XNEVSXPVDRTBIM-ZETCQYMHSA-N 0 0 293.417 3.099 50 30 CGEARN COc1ccc(N(N=C(C#N)C#N)c2ccccc2)cc1 ZINC000003208241 368495991 /nfs/dbraw/zinc/49/59/91/368495991.db2.gz FNPXKPLLBVPMDD-UHFFFAOYSA-N 0 0 276.299 3.236 50 30 CGEARN N#Cc1ccc(COC(=O)c2c(F)cccc2F)cc1 ZINC000003266059 368498655 /nfs/dbraw/zinc/49/86/55/368498655.db2.gz HSEYCZPEILLGQA-UHFFFAOYSA-N 0 0 273.238 3.193 50 30 CGEARN CCOC(=O)c1sc(N=NCc2ccccc2)nc1C ZINC000004038840 368528579 /nfs/dbraw/zinc/52/85/79/368528579.db2.gz QBCSKDDXCWSUIG-OQLLNIDSSA-N 0 0 289.360 3.074 50 30 CGEARN COc1cccc(CON=C2CCSCC2)c1 ZINC000004106883 368531457 /nfs/dbraw/zinc/53/14/57/368531457.db2.gz OZSIUTGVFBNKOS-UHFFFAOYSA-N 0 0 251.351 3.095 50 30 CGEARN COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1 ZINC000004114697 368532131 /nfs/dbraw/zinc/53/21/31/368532131.db2.gz QSCCDAGMEXKGHL-DHZHZOJOSA-N 0 0 278.311 3.468 50 30 CGEARN C[C@@H]1CCCC(=CNc2ccc(N(C)C)cc2)C1=O ZINC000003639232 368516877 /nfs/dbraw/zinc/51/68/77/368516877.db2.gz XAPOXXKWXACDTJ-NPRUJURCSA-N 0 0 258.365 3.438 50 30 CGEARN [O-]/N=C/c1[nH+]c(-c2ccccc2Cl)n2ccccc12 ZINC000005887324 368564336 /nfs/dbraw/zinc/56/43/36/368564336.db2.gz RBXNFLUPKHOAPN-CXUHLZMHSA-N 0 0 271.707 3.463 50 30 CGEARN N=C(NN=Cc1cccs1)SCc1ccccc1 ZINC000004377721 368544502 /nfs/dbraw/zinc/54/45/02/368544502.db2.gz XGCZPUCSUQAHMB-OQLLNIDSSA-N 0 0 275.402 3.330 50 30 CGEARN N#Cc1cccc(COC(=O)c2ccc(Cl)c(N)c2)c1 ZINC000010876457 368586585 /nfs/dbraw/zinc/58/65/85/368586585.db2.gz WXCOSYYRKLWIME-UHFFFAOYSA-N 0 0 286.718 3.151 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O ZINC000011865104 368598639 /nfs/dbraw/zinc/59/86/39/368598639.db2.gz FERYBLJFSDRPGQ-SXGWCWSVSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN Cc1cc(=O)oc2cc(Oc3ncccc3C#N)ccc12 ZINC000012537304 368618285 /nfs/dbraw/zinc/61/82/85/368618285.db2.gz UVHFOHQWWZSARH-UHFFFAOYSA-N 0 0 278.267 3.160 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(F)c2)cc1O ZINC000012979269 368638787 /nfs/dbraw/zinc/63/87/87/368638787.db2.gz UNAXXSNZVZAWPH-FNORWQNLSA-N 0 0 272.275 3.436 50 30 CGEARN Cc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000013114136 368644203 /nfs/dbraw/zinc/64/42/03/368644203.db2.gz SBYSTNNUEIHPTH-LZYBPNLTSA-N 0 0 284.271 3.383 50 30 CGEARN C(=N\c1ncnc2sccc21)\NOCc1ccccc1 ZINC000013138617 368645183 /nfs/dbraw/zinc/64/51/83/368645183.db2.gz BHCGDTYDYBZBJK-UHFFFAOYSA-N 0 0 284.344 3.073 50 30 CGEARN COc1ccc(C/C(=N/O)c2ccc(OC)cc2)cc1 ZINC000013468844 368654291 /nfs/dbraw/zinc/65/42/91/368654291.db2.gz HQIRMFJXORPNQN-MSUUIHNZSA-N 0 0 271.316 3.125 50 30 CGEARN C=CCN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000013785171 368667885 /nfs/dbraw/zinc/66/78/85/368667885.db2.gz MIEYPXOZKDNHJN-YFHOEESVSA-N 0 0 281.427 3.444 50 30 CGEARN Cc1ccc(C(=O)ONC(=N)c2ccccc2)c(Cl)c1 ZINC000013635663 368659910 /nfs/dbraw/zinc/65/99/10/368659910.db2.gz IKFKASUJAPXLKY-UHFFFAOYSA-N 0 0 288.734 3.126 50 30 CGEARN CCNC(=S)NN=C1c2ccccc2-c2ccccc21 ZINC000013684837 368662499 /nfs/dbraw/zinc/66/24/99/368662499.db2.gz MDZZWZVMJUEZSE-UHFFFAOYSA-N 0 0 281.384 3.315 50 30 CGEARN COc1ccccc1[C@H](C)Nc1ncccc1C#N ZINC000015170200 368690939 /nfs/dbraw/zinc/69/09/39/368690939.db2.gz XICOPSCRISNJJE-NSHDSACASA-N 0 0 253.305 3.135 50 30 CGEARN C[C@@H]1Cc2ccccc2N1CCOc1ccc(C#N)cc1 ZINC000015255449 368692291 /nfs/dbraw/zinc/69/22/91/368692291.db2.gz APOKTKSBJYVDKM-CQSZACIVSA-N 0 0 278.355 3.388 50 30 CGEARN C=CCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000015566155 368697431 /nfs/dbraw/zinc/69/74/31/368697431.db2.gz CNDSNDIKVJMBEN-UHFFFAOYSA-N 0 0 272.323 3.149 50 30 CGEARN Cc1nc2ccccc2nc1COc1ccccc1C#N ZINC000016265483 368710067 /nfs/dbraw/zinc/71/00/67/368710067.db2.gz LGVFYIJGSKPKOY-UHFFFAOYSA-N 0 0 275.311 3.389 50 30 CGEARN CC(C)CNc1oc(Cc2ccccc2)nc1C#N ZINC000016741719 368720938 /nfs/dbraw/zinc/72/09/38/368720938.db2.gz VRULFKKVGNYEAN-UHFFFAOYSA-N 0 0 255.321 3.205 50 30 CGEARN C=CCn1c(C)nnc1SCc1ccccc1C ZINC000013989943 368673248 /nfs/dbraw/zinc/67/32/48/368673248.db2.gz LKQGBACVFWQWSW-UHFFFAOYSA-N 0 0 259.378 3.373 50 30 CGEARN N#Cc1cccnc1N1CCC[C@H]1c1cccs1 ZINC000014043559 368674632 /nfs/dbraw/zinc/67/46/32/368674632.db2.gz DVUPYRHSWNUWRO-LBPRGKRZSA-N 0 0 255.346 3.356 50 30 CGEARN C=CCSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000014173858 368676959 /nfs/dbraw/zinc/67/69/59/368676959.db2.gz WJWXTTCGSCBKJN-VMPITWQZSA-N 0 0 261.325 3.392 50 30 CGEARN CC(=O)Nc1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000018283624 368742491 /nfs/dbraw/zinc/74/24/91/368742491.db2.gz SOILZCPNINMLHK-MDZDMXLPSA-N 0 0 260.337 3.186 50 30 CGEARN N=C(N)Nc1nc(-c2cc(Cl)sc2Cl)cs1 ZINC000019880201 368776024 /nfs/dbraw/zinc/77/60/24/368776024.db2.gz XZVWQNJJRGGNEL-UHFFFAOYSA-N 0 0 293.204 3.083 50 30 CGEARN C/C(=N\NC(N)N)C1CCCCCCCCCCC1 ZINC000019325902 368748345 /nfs/dbraw/zinc/74/83/45/368748345.db2.gz RBVYHTBVQRSLOA-QGOAFFKASA-N 0 0 268.449 3.074 50 30 CGEARN COc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)cc1 ZINC000019497101 368754472 /nfs/dbraw/zinc/75/44/72/368754472.db2.gz OEYDEQAMUAYMPS-NSHDSACASA-N 0 0 293.370 3.336 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000026461460 368859957 /nfs/dbraw/zinc/85/99/57/368859957.db2.gz QLSCUJFIOCWBDA-ZSOIEALJSA-N 0 0 270.259 3.456 50 30 CGEARN CC1(C)Cc2nc(OCc3ccccc3)c(C#N)cc2CO1 ZINC000032103728 368924058 /nfs/dbraw/zinc/92/40/58/368924058.db2.gz AXMGCIHKIYVVCW-UHFFFAOYSA-N 0 0 294.354 3.384 50 30 CGEARN COc1ccccc1NC(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000036397966 369020983 /nfs/dbraw/zinc/02/09/83/369020983.db2.gz YKEIWFJVGSFWKI-LBPRGKRZSA-N 0 0 295.342 3.450 50 30 CGEARN C[C@@H](Sc1nc(N)cc(N)c1C#N)c1ccc(F)cc1 ZINC000036397253 369021124 /nfs/dbraw/zinc/02/11/24/369021124.db2.gz BDSMIXHFYKTYDX-MRVPVSSYSA-N 0 0 288.351 3.110 50 30 CGEARN Cc1occc1CN(C)c1nc2c(cc1C#N)CCCC2 ZINC000043410192 369252280 /nfs/dbraw/zinc/25/22/80/369252280.db2.gz FBRYHGTUEKCNAV-UHFFFAOYSA-N 0 0 281.359 3.370 50 30 CGEARN C[C@H](C#N)CN(C)Cc1c(Cl)ccc2cccnc21 ZINC000049001424 369381268 /nfs/dbraw/zinc/38/12/68/369381268.db2.gz QZPPQVQOMPXDNF-LLVKDONJSA-N 0 0 273.767 3.480 50 30 CGEARN N#Cc1cccc(CNc2ncnc3cccc(F)c32)c1 ZINC000054058558 369492823 /nfs/dbraw/zinc/49/28/23/369492823.db2.gz POYKIKTXDJNZMM-UHFFFAOYSA-N 0 0 278.290 3.253 50 30 CGEARN C=CCOc1ccccc1CN(CC)C(=O)c1ccncc1 ZINC000055098926 369510930 /nfs/dbraw/zinc/51/09/30/369510930.db2.gz 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N#Cc1ccccc1OCC(=O)c1cccc(Cl)c1 ZINC000002659165 169819383 /nfs/dbraw/zinc/81/93/83/169819383.db2.gz QJWGWKXUSWKPIY-UHFFFAOYSA-N 0 0 271.703 3.473 50 30 CGEARN COc1ccc(Br)cc1/C=C/C(=O)C1CC1 ZINC000003080726 169853811 /nfs/dbraw/zinc/85/38/11/169853811.db2.gz MAIMGOQZKOTTOW-GQCTYLIASA-N 0 0 281.149 3.450 50 30 CGEARN Cc1onc(C#N)c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000003106066 169856277 /nfs/dbraw/zinc/85/62/77/169856277.db2.gz URAWGRJUPWBENV-UHFFFAOYSA-N 0 0 295.220 3.126 50 30 CGEARN Cc1ccc(NC(=O)COc2ccccc2C#N)cc1C ZINC000003445380 169888847 /nfs/dbraw/zinc/88/88/47/169888847.db2.gz AZGNDQFVEANEMN-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN O=[N+]([O-])c1ccc(N=NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000003861385 169917254 /nfs/dbraw/zinc/91/72/54/169917254.db2.gz QLWXZRVOHCYKKK-UHFFFAOYSA-N 0 0 278.268 3.235 50 30 CGEARN COc1ccc(C=NNc2ccccc2)cc1OC ZINC000004826043 170024673 /nfs/dbraw/zinc/02/46/73/170024673.db2.gz YQNSBWJQNNQCMO-LFIBNONCSA-N 0 0 256.305 3.150 50 30 CGEARN COc1ccc(NC(=O)O/N=C\c2ccc(F)cc2)cc1 ZINC000005007626 170054637 /nfs/dbraw/zinc/05/46/37/170054637.db2.gz HIRUTWIOZZIDFI-YVLHZVERSA-N 0 0 288.278 3.417 50 30 CGEARN COc1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1 ZINC000005026722 170058012 /nfs/dbraw/zinc/05/80/12/170058012.db2.gz AKSYTQMXZPZDKH-WOJGMQOQSA-N 0 0 278.311 3.287 50 30 CGEARN O=C(/C=C/c1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000005129141 170069215 /nfs/dbraw/zinc/06/92/15/170069215.db2.gz FYPPFGYGLDIJDG-GQCTYLIASA-N 0 0 270.259 3.451 50 30 CGEARN C=CCN1C[C@H](c2nc3ccccc3n2CC(=C)C)CC1=O ZINC000005235736 170078473 /nfs/dbraw/zinc/07/84/73/170078473.db2.gz PYIOFMQEOTZIRV-CQSZACIVSA-N 0 0 295.386 3.114 50 30 CGEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1cccs1 ZINC000005494722 170104473 /nfs/dbraw/zinc/10/44/73/170104473.db2.gz NYRZNCZIMABHNT-UKTHLTGXSA-N 0 0 261.306 3.492 50 30 CGEARN CCc1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000005569421 170114595 /nfs/dbraw/zinc/11/45/95/170114595.db2.gz VBKOPOBUMKHWRV-UHFFFAOYSA-N 0 0 277.323 3.467 50 30 CGEARN N#Cc1cccc(CSc2nnc(-c3ccco3)o2)c1 ZINC000005813900 170142406 /nfs/dbraw/zinc/14/24/06/170142406.db2.gz ILKZSDNNALFAPR-UHFFFAOYSA-N 0 0 283.312 3.494 50 30 CGEARN CCn1c(C)cc(C(=O)COc2ccc(C#N)cc2)c1C ZINC000005868079 170148747 /nfs/dbraw/zinc/14/87/47/170148747.db2.gz IXFXBPXMAMUEPD-UHFFFAOYSA-N 0 0 282.343 3.258 50 30 CGEARN COc1cccc(C(=O)/C=C/c2ccc(C#N)cc2)c1 ZINC000006259009 170186399 /nfs/dbraw/zinc/18/63/99/170186399.db2.gz UZLSLLRCKLOKSU-MDZDMXLPSA-N 0 0 263.296 3.463 50 30 CGEARN COc1ccc(Cl)cc1-c1nc(S[C@H](C)C#N)n[nH]1 ZINC000006463968 170203138 /nfs/dbraw/zinc/20/31/38/170203138.db2.gz JFIJKEHAFCFWQZ-SSDOTTSWSA-N 0 0 294.767 3.138 50 30 CGEARN S=C(N/N=C/c1ccccc1)Nc1ccccc1 ZINC000006514348 170209045 /nfs/dbraw/zinc/20/90/45/170209045.db2.gz AXBWEHNBWRHZBB-RVDMUPIBSA-N 0 0 255.346 3.007 50 30 CGEARN C=C(C)Cn1c(COc2cccc(C)c2)n[nH]c1=S ZINC000006556994 170213484 /nfs/dbraw/zinc/21/34/84/170213484.db2.gz VNUUUUGBSXTLKE-UHFFFAOYSA-N 0 0 275.377 3.404 50 30 CGEARN C=C(C)COc1ccc(C(=O)Nc2ccncc2)cc1 ZINC000006715940 170231926 /nfs/dbraw/zinc/23/19/26/170231926.db2.gz QHXZIBWYYFKFFI-UHFFFAOYSA-N 0 0 268.316 3.289 50 30 CGEARN CCc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)s1 ZINC000007133653 170268519 /nfs/dbraw/zinc/26/85/19/170268519.db2.gz PTWSADPSAZZCFF-UHFFFAOYSA-N 0 0 299.351 3.222 50 30 CGEARN COc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000007223482 170272735 /nfs/dbraw/zinc/27/27/35/170272735.db2.gz DMUIVIMVVQCOCD-GFCCVEGCSA-N 0 0 295.342 3.006 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)ccc1O ZINC000007586592 170291510 /nfs/dbraw/zinc/29/15/10/170291510.db2.gz JXTQZWDOTXWREB-ONNFQVAWSA-N 0 0 297.354 3.363 50 30 CGEARN CCCCC[C@H](C)NC(=O)COc1ccc(C#N)cc1 ZINC000007813822 170304027 /nfs/dbraw/zinc/30/40/27/170304027.db2.gz VZGLJPMTNRYILY-ZDUSSCGKSA-N 0 0 274.364 3.022 50 30 CGEARN N#Cc1cccc(NC(=O)c2ccc3c(c2)CCC3)c1 ZINC000007888833 170306008 /nfs/dbraw/zinc/30/60/08/170306008.db2.gz LSSSEHHOFCWOSV-UHFFFAOYSA-N 0 0 262.312 3.299 50 30 CGEARN N#Cc1cccc(NC(=O)c2cccc3cccnc32)c1 ZINC000007988838 170312020 /nfs/dbraw/zinc/31/20/20/170312020.db2.gz PCHJOFKWGOJVFU-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN CCc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000009112609 170364017 /nfs/dbraw/zinc/36/40/17/170364017.db2.gz XOLWFRRTPSRZED-UHFFFAOYSA-N 0 0 289.722 3.323 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(C)o1 ZINC000009157426 170364990 /nfs/dbraw/zinc/36/49/90/170364990.db2.gz VRYSLINZMPKLLU-OAHLLOKOSA-N 0 0 268.316 3.341 50 30 CGEARN N#CC1(C#N)[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccc(F)cc1 ZINC000009328160 170372122 /nfs/dbraw/zinc/37/21/22/170372122.db2.gz YBRVFKCQAJJXSR-JKSUJKDBSA-N 0 0 290.297 3.456 50 30 CGEARN Cc1c(/C=C/C(=O)c2ccc(F)cc2F)cc(C#N)n1C ZINC000009364052 170374062 /nfs/dbraw/zinc/37/40/62/170374062.db2.gz BCCXEHUVOQHJNU-ZZXKWVIFSA-N 0 0 286.281 3.380 50 30 CGEARN N#Cc1cccc(COc2ccc(-c3nnco3)cc2)c1 ZINC000009449548 170376815 /nfs/dbraw/zinc/37/68/15/170376815.db2.gz FUQNLUMJTOHQDL-UHFFFAOYSA-N 0 0 277.283 3.187 50 30 CGEARN CN(C)c1ccnc(Sc2ccccc2)c1C#N ZINC000019339038 170775684 /nfs/dbraw/zinc/77/56/84/170775684.db2.gz UUUPBKAJNUAWIM-UHFFFAOYSA-N 0 0 255.346 3.170 50 30 CGEARN CCc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 ZINC000020590334 171260705 /nfs/dbraw/zinc/26/07/05/171260705.db2.gz ZQDZOAZHPCUNBJ-UHFFFAOYSA-N 0 0 292.386 3.402 50 30 CGEARN Cc1cccc(OCCCNC(=O)c2cccc(C#N)c2)c1 ZINC000021965492 171343412 /nfs/dbraw/zinc/34/34/12/171343412.db2.gz GYIUXMXOONOEAS-UHFFFAOYSA-N 0 0 294.354 3.066 50 30 CGEARN C#Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1 ZINC000022530821 171390226 /nfs/dbraw/zinc/39/02/26/171390226.db2.gz IIEZOVVLGRLMOQ-DHZHZOJOSA-N 0 0 265.287 3.459 50 30 CGEARN C=CCn1cnc2c(-c3cccc(F)c3)csc2c1=O ZINC000023126183 171413710 /nfs/dbraw/zinc/41/37/10/171413710.db2.gz UQRKGIUGMUGFNC-UHFFFAOYSA-N 0 0 286.331 3.450 50 30 CGEARN C/C(=N\NCC#N)c1ccc(Oc2ccccc2)cc1 ZINC000026441914 171484618 /nfs/dbraw/zinc/48/46/18/171484618.db2.gz DJJUUUOZSAEQNZ-CPNJWEJPSA-N 0 0 265.316 3.316 50 30 CGEARN C=CCOc1ccc(CN=Nc2oc(CC)nc2C#N)cc1 ZINC000028467645 171559500 /nfs/dbraw/zinc/55/95/00/171559500.db2.gz CUHFXDQVPCRMLR-WOJGMQOQSA-N 0 0 296.330 3.119 50 30 CGEARN N#Cc1cccc(NC(=O)c2cccc3ncccc32)c1 ZINC000032871967 171756986 /nfs/dbraw/zinc/75/69/86/171756986.db2.gz XBVRPUDUDRUHLG-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN C=C(C)CN(CC)C(=O)c1cccc(OC(F)F)c1 ZINC000044868460 175268238 /nfs/dbraw/zinc/26/82/38/175268238.db2.gz WGNXMGWGXNJRSA-UHFFFAOYSA-N 0 0 269.291 3.326 50 30 CGEARN Cc1cc(C)cc(C(=O)N(CCC#N)CC2CC2)c1 ZINC000071185098 176059815 /nfs/dbraw/zinc/05/98/15/176059815.db2.gz ZMXDNKANICAZKO-UHFFFAOYSA-N 0 0 256.349 3.069 50 30 CGEARN CC(C)(C)c1cc(-c2cccc(O)c2)c(C#N)c(N)n1 ZINC000071747942 176258903 /nfs/dbraw/zinc/25/89/03/176258903.db2.gz YWBPTIIBKXERDZ-UHFFFAOYSA-N 0 0 267.332 3.206 50 30 CGEARN C=CCN(CC=C)C(=O)c1nnsc1-c1ccccc1 ZINC000072240000 176347846 /nfs/dbraw/zinc/34/78/46/176347846.db2.gz HPOKGYPTRGNOCV-UHFFFAOYSA-N 0 0 285.372 3.019 50 30 CGEARN CC[C@@H](Nc1cccc(Oc2ccc(C#N)cc2)c1)C(N)=O ZINC000072281427 176358633 /nfs/dbraw/zinc/35/86/33/176358633.db2.gz QSJWAMAQOSLXFC-MRXNPFEDSA-N 0 0 295.342 3.026 50 30 CGEARN FC(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000078740269 177379905 /nfs/dbraw/zinc/37/99/05/177379905.db2.gz GGMPBPONEOPDTJ-UHFFFAOYSA-N 0 0 282.077 3.397 50 30 CGEARN N#Cc1ccc(NC[C@@H](O)c2ccco2)c(C(F)(F)F)c1 ZINC000084429579 416496614 /nfs/dbraw/zinc/49/66/14/416496614.db2.gz NGOKZIFWALQCPY-GFCCVEGCSA-N 0 0 296.248 3.316 50 30 CGEARN N#C[C@@H](NC(=O)c1cnc2ccccc2c1)C1CCCCC1 ZINC000297707915 260132761 /nfs/dbraw/zinc/13/27/61/260132761.db2.gz XYHRJIFEDCXCBN-QGZVFWFLSA-N 0 0 293.370 3.437 50 30 CGEARN C=CCNC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1 ZINC000071909602 264260816 /nfs/dbraw/zinc/26/08/16/264260816.db2.gz PUJDLCYDLQVCPZ-FQEVSTJZSA-N 0 0 294.420 3.041 50 30 CGEARN C=CCC(=O)N(Cc1ccccc1OCC)C1CC1 ZINC000055282120 264351471 /nfs/dbraw/zinc/35/14/71/264351471.db2.gz FCLILWRLKGRBCT-UHFFFAOYSA-N 0 0 259.349 3.152 50 30 CGEARN O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3[nH]2)cc1 ZINC000000177284 275035048 /nfs/dbraw/zinc/03/50/48/275035048.db2.gz ZWEVABQIESQLRF-OQLLNIDSSA-N 0 0 266.260 3.222 50 30 CGEARN C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000019901661 275401034 /nfs/dbraw/zinc/40/10/34/275401034.db2.gz YRPSRGOIFMXUQK-JZJYNLBNSA-N 0 0 293.414 3.228 50 30 CGEARN CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055231537 276035522 /nfs/dbraw/zinc/03/55/22/276035522.db2.gz IUAFISYSOJMBMP-QZTJIDSGSA-N 0 0 286.419 3.163 50 30 biogenic CGEARN COc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000002518988 277870066 /nfs/dbraw/zinc/87/00/66/277870066.db2.gz RIEOMNYBCNYHCE-UHFFFAOYSA-N 0 0 283.283 3.012 50 30 CGEARN COc1cccc(N=C2c3cccc4c3N(CCC4)C2=O)c1 ZINC000252679606 278017234 /nfs/dbraw/zinc/01/72/34/278017234.db2.gz OYHCPDZZUPPFEQ-UHFFFAOYSA-N 0 0 292.338 3.109 50 30 CGEARN N#Cc1ccc(N2CCSCC2)cc1C(F)(F)F ZINC000036805588 279521792 /nfs/dbraw/zinc/52/17/92/279521792.db2.gz VWVWMFOIFCJOTD-UHFFFAOYSA-N 0 0 272.295 3.130 50 30 CGEARN O=C1CCCc2c3cccc(Cl)c3n(C[C@H]3CO3)c21 ZINC000000504053 280253953 /nfs/dbraw/zinc/25/39/53/280253953.db2.gz ZTQPQKIDGCATLC-VIFPVBQESA-N 0 0 275.735 3.213 50 30 CGEARN Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1 ZINC000019593998 280411002 /nfs/dbraw/zinc/41/10/02/280411002.db2.gz AIGYFVPRVIBIBS-UHFFFAOYSA-N 0 0 265.238 3.324 50 30 CGEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000011865212 280671786 /nfs/dbraw/zinc/67/17/86/280671786.db2.gz IJHNSNKIFMQUNR-ZSOIEALJSA-N 0 0 270.259 3.456 50 30 biogenic CGEARN COc1ccc(-c2nc(C(C)C)ccc2C#N)c(OC)n1 ZINC000426538640 295049268 /nfs/dbraw/zinc/04/92/68/295049268.db2.gz UBXDFOAFTHIYTE-UHFFFAOYSA-N 0 0 283.331 3.156 50 30 CGEARN Cc1ccccc1OCc1noc(C2(C#N)CCCC2)n1 ZINC000225599088 327940344 /nfs/dbraw/zinc/94/03/44/327940344.db2.gz DMCVDTBZVMTSAA-UHFFFAOYSA-N 0 0 283.331 3.292 50 30 CGEARN Cc1ccc(C=NN2C(=S)N=NC2c2ccco2)s1 ZINC000001301047 326794222 /nfs/dbraw/zinc/79/42/22/326794222.db2.gz CFPHADXBYSDMLD-NTUHNPAUSA-N 0 0 290.373 3.079 50 30 CGEARN COc1ccc2c(c1)CC/C(=C/c1cccnc1)C2=O ZINC000013281629 326838948 /nfs/dbraw/zinc/83/89/48/326838948.db2.gz FSURPOBTVZYLSS-ZROIWOOFSA-N 0 0 265.312 3.303 50 30 CGEARN C#Cc1cccc(NC(=O)CCOCc2ccccc2)c1 ZINC000048333338 518363511 /nfs/dbraw/zinc/36/35/11/518363511.db2.gz JGHQACCEHCKOPI-UHFFFAOYSA-N 0 0 279.339 3.213 50 30 CGEARN C=C(Br)CNC(=O)N(CC(C)C)CC(C)C ZINC000069243915 518581670 /nfs/dbraw/zinc/58/16/70/518581670.db2.gz DUFIURZRRBUIRN-UHFFFAOYSA-N 0 0 291.233 3.219 50 30 CGEARN CCc1ccc([C@H](C)NC(=O)N2CCC(C#N)CC2)cc1 ZINC000058249043 524043579 /nfs/dbraw/zinc/04/35/79/524043579.db2.gz ONKJXZSMMKITEW-ZDUSSCGKSA-N 0 0 285.391 3.255 50 30 CGEARN Cc1cc(C)cc(C(=O)N(CCC#N)[C@@H](C)C2CC2)c1 ZINC000069529165 524362866 /nfs/dbraw/zinc/36/28/66/524362866.db2.gz KENBOQBDPIAXJI-AWEZNQCLSA-N 0 0 270.376 3.458 50 30 CGEARN N#C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000002243527 526508585 /nfs/dbraw/zinc/50/85/85/526508585.db2.gz OYNUPIUEKUPWOE-INIZCTEOSA-N 0 0 280.327 3.048 50 30 CGEARN N#Cc1ccc(NCCCC(F)(F)F)c([N+](=O)[O-])c1 ZINC000097987366 526661632 /nfs/dbraw/zinc/66/16/32/526661632.db2.gz IGYOTRRSVVVLGV-UHFFFAOYSA-N 0 0 273.214 3.221 50 30 CGEARN C=CCc1cc(/C=C(/C)c2cnccn2)cc(OC)c1O ZINC000126519953 527227285 /nfs/dbraw/zinc/22/72/85/527227285.db2.gz YEXQMLCKPPJRJP-WQLSENKSSA-N 0 0 282.343 3.480 50 30 CGEARN CC1CCN(C(=S)NCCc2ccccc2)CC1 ZINC000008686064 528212218 /nfs/dbraw/zinc/21/22/18/528212218.db2.gz UGGQDMUIFKSRCV-UHFFFAOYSA-N 0 0 262.422 3.247 50 30 CGEARN CCOc1ccc(C(=O)[C@H](C#N)c2ccc(F)cn2)cc1 ZINC000096446493 528408918 /nfs/dbraw/zinc/40/89/18/528408918.db2.gz PJQOSTVQANLBNB-CQSZACIVSA-N 0 0 284.290 3.109 50 30 CGEARN CC1(C)CCCN(C(=O)CCC(=O)c2ccccc2)[C@H]1C#N ZINC000277532974 528925028 /nfs/dbraw/zinc/92/50/28/528925028.db2.gz MQQGVHGKKVPRPS-INIZCTEOSA-N 0 0 298.386 3.190 50 30 CGEARN CCNC(=S)N(Cc1ccccc1)/N=C/c1ccccc1 ZINC000000432612 567875749 /nfs/dbraw/zinc/87/57/49/567875749.db2.gz DWNANQZIDKQVAV-CPNJWEJPSA-N 0 0 297.427 3.417 50 30 CGEARN C=C(C)[C@H](Cc1ccccc1)S(=O)(=O)C[Si](C)(C)C ZINC000195792866 570336280 /nfs/dbraw/zinc/33/62/80/570336280.db2.gz DJBBNYYWNHHZSC-HNNXBMFYSA-N 0 0 296.508 3.466 50 30 CGEARN COc1ccccc1/C=C\C(=O)Nc1ccc(C#N)cc1 ZINC000097986602 618215006 /nfs/dbraw/zinc/21/50/06/618215006.db2.gz ZHZXPIFVFXPTJI-FLIBITNWSA-N 0 0 278.311 3.219 50 30 CGEARN CC1=CC(=O)C(=CNc2cccc(C(F)(F)F)c2)C(=O)O1 ZINC000102493834 635043197 /nfs/dbraw/zinc/04/31/97/635043197.db2.gz NQPNMZUQVJHQAR-YRNVUSSQSA-N 0 0 297.232 3.031 50 30 CGEARN O=C(/C=C/c1cccnc1)c1c(Cl)nc2ccccn21 ZINC000078023139 640281073 /nfs/dbraw/zinc/28/10/73/640281073.db2.gz ZKPXDGWBCLVHFL-VOTSOKGWSA-N 0 0 283.718 3.279 50 30 CGEARN O=C(/C=C\c1ccco1)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000096834779 640840292 /nfs/dbraw/zinc/84/02/92/640840292.db2.gz QZZSJLNPEMMJKO-IVXNCWGASA-N 0 0 269.256 3.484 50 30 CGEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cccnc2)c1C ZINC000097996070 640888856 /nfs/dbraw/zinc/88/88/56/640888856.db2.gz CIPQQDFGGUNQOM-FPLPWBNLSA-N 0 0 298.342 3.099 50 30 CGEARN CCOc1cc(C=NNc2ccc(F)cc2)ccc1O ZINC000254484639 640911910 /nfs/dbraw/zinc/91/19/10/640911910.db2.gz VUPKQFMYJHEKBP-UHFFFAOYSA-N 0 0 274.295 3.376 50 30 CGEARN Cc1sc2ncnc(N=NCc3ccccc3O)c2c1C ZINC000254592526 640912566 /nfs/dbraw/zinc/91/25/66/640912566.db2.gz GUXSDTCRRCSSAE-UHFFFAOYSA-N 0 0 298.371 3.460 50 30 CGEARN N#Cc1c(N)c(NC(=O)C2(C(F)F)CCCC2)ccc1F ZINC000585128841 799679087 /nfs/dbraw/zinc/67/90/87/799679087.db2.gz OWDGISDQWVGOEE-UHFFFAOYSA-N 0 0 297.280 3.044 50 30 CGEARN CN(C)C(=O)c1ccccc1C#CCC1CCCC1 ZINC001506427578 937990020 /nfs/dbraw/zinc/99/00/20/937990020.db2.gz NMGNHWNAROZGPX-UHFFFAOYSA-N 0 0 255.361 3.320 50 30 CGEARN N#CCCSc1ccccc1NC(=O)C1CCC1 ZINC000095953422 185040692 /nfs/dbraw/zinc/04/06/92/185040692.db2.gz FHSQWWIGMVFQEH-UHFFFAOYSA-N 0 0 260.362 3.431 50 30 CGEARN C#CC[C@@H](C)OC(=O)Cc1ccccc1C(F)(F)F ZINC000095964408 185044819 /nfs/dbraw/zinc/04/48/19/185044819.db2.gz INJXEEVDEAZFMV-SNVBAGLBSA-N 0 0 270.250 3.203 50 30 CGEARN C#CC[C@H](C)OC(=O)Cc1ccccc1C(F)(F)F ZINC000095964407 185045026 /nfs/dbraw/zinc/04/50/26/185045026.db2.gz INJXEEVDEAZFMV-JTQLQIEISA-N 0 0 270.250 3.203 50 30 CGEARN CC(C)CCc1nnc(NCc2ccc(C#N)cc2)o1 ZINC000095990073 185057553 /nfs/dbraw/zinc/05/75/53/185057553.db2.gz LUZQZBAVRGMVDY-UHFFFAOYSA-N 0 0 270.336 3.142 50 30 CGEARN CC(C)(C)Cc1nnc(NCc2cccc(C#N)c2)o1 ZINC000095990071 185057714 /nfs/dbraw/zinc/05/77/14/185057714.db2.gz BOIKRZOXGYGTHS-UHFFFAOYSA-N 0 0 270.336 3.142 50 30 CGEARN CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 ZINC000001430829 295679111 /nfs/dbraw/zinc/67/91/11/295679111.db2.gz LNSXXKRXBUEEIY-GFCCVEGCSA-N 0 0 287.384 3.019 50 30 CGEARN C[C@@H](CC#N)N(C)C(=O)N[C@H](C1CCCC1)C(F)(F)F ZINC000127915646 187340678 /nfs/dbraw/zinc/34/06/78/187340678.db2.gz MVVGSPVJDCYFMQ-GXSJLCMTSA-N 0 0 291.317 3.051 50 30 CGEARN C=CCOC(=O)COc1ccc(OCc2ccccc2)cc1 ZINC000004740095 344860276 /nfs/dbraw/zinc/86/02/76/344860276.db2.gz ZDOAFOUPHROWEW-UHFFFAOYSA-N 0 0 298.338 3.374 50 30 CGEARN C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccncc2)C1 ZINC000017315939 344888122 /nfs/dbraw/zinc/88/81/22/344888122.db2.gz DFJXENPTGLEKTN-AWEZNQCLSA-N 0 0 269.348 3.100 50 30 CGEARN C=C(Cl)CNC(=O)CCCOc1ccccc1Cl ZINC000075142334 345495938 /nfs/dbraw/zinc/49/59/38/345495938.db2.gz JBYKPMAJWYSSFP-UHFFFAOYSA-N 0 0 288.174 3.368 50 30 CGEARN CN(CC#N)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1 ZINC000095957774 345901282 /nfs/dbraw/zinc/90/12/82/345901282.db2.gz VQAJGKVZUQQJRW-UHFFFAOYSA-N 0 0 269.348 3.061 50 30 CGEARN O=C(C=Cc1ccco1)Nc1n[nH]c(-c2ccccc2)n1 ZINC000096871161 345906988 /nfs/dbraw/zinc/90/69/88/345906988.db2.gz FSXCLIULHZCXSD-HJWRWDBZSA-N 0 0 280.287 3.366 50 30 CGEARN N#C[C@H]1CC[C@H](OC(=O)Cc2cccc(C(F)F)c2)C1 ZINC000170618346 346195681 /nfs/dbraw/zinc/19/56/81/346195681.db2.gz OLZVTQBUOYQQLX-AAEUAGOBSA-N 0 0 279.286 3.402 50 30 CGEARN C[C@@H](c1ccccc1Cl)[S@](=O)CCCC#N ZINC000195567901 346274129 /nfs/dbraw/zinc/27/41/29/346274129.db2.gz PIQNVECNLFRPRF-MGPLVRAMSA-N 0 0 255.770 3.453 50 30 CGEARN C=C(C)CNC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1 ZINC000225418396 346304070 /nfs/dbraw/zinc/30/40/70/346304070.db2.gz AFGSYCUGVXCJMG-ZDUSSCGKSA-N 0 0 296.374 3.080 50 30 CGEARN C[C@H](Nc1cccc(C#N)c1)c1cccc(-n2ccnn2)c1 ZINC000585135261 346724336 /nfs/dbraw/zinc/72/43/36/346724336.db2.gz VDDKFHZFJUDNHA-ZDUSSCGKSA-N 0 0 289.342 3.312 50 30 CGEARN Cn1c2ccccc2sc1=NN=C1C[C@@H]2CC=C[C@@H]12 ZINC000606348002 348176626 /nfs/dbraw/zinc/17/66/26/348176626.db2.gz BSHKHHDBMUXOFN-WDEREUQCSA-N 0 0 269.373 3.093 50 30 CGEARN Cc1cnc([C@@H](C)Nc2ccc(C#N)c(C)n2)s1 ZINC000291922381 198106346 /nfs/dbraw/zinc/10/63/46/198106346.db2.gz LQJFYFATFYTBGK-SNVBAGLBSA-N 0 0 258.350 3.200 50 30 CGEARN Cc1cnc([C@H](C)Nc2ccc(C#N)c(C)n2)s1 ZINC000291922377 198106699 /nfs/dbraw/zinc/10/66/99/198106699.db2.gz LQJFYFATFYTBGK-JTQLQIEISA-N 0 0 258.350 3.200 50 30 CGEARN N#Cc1ccc(NCc2ccn(-c3ccc(F)cc3)n2)cc1 ZINC000153620434 188093339 /nfs/dbraw/zinc/09/33/39/188093339.db2.gz MFKIHIXUPFQGJE-UHFFFAOYSA-N 0 0 292.317 3.495 50 30 CGEARN Fc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000003909483 283028816 /nfs/dbraw/zinc/02/88/16/283028816.db2.gz OQIVLCCQGYQPCO-CXUHLZMHSA-N 0 0 254.268 3.148 50 30 CGEARN N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1 ZINC000003098930 283077659 /nfs/dbraw/zinc/07/76/59/283077659.db2.gz RVAUJCJDJMOIOL-UHFFFAOYSA-N 0 0 272.311 3.264 50 30 in-vivo CGEARN N#Cc1cnn2c1nc(-c1cccs1)cc2C(F)(F)F ZINC000000354999 283245665 /nfs/dbraw/zinc/24/56/65/283245665.db2.gz JFZHGOCYDMCOTA-UHFFFAOYSA-N 0 0 294.261 3.348 50 30 CGEARN N#Cc1sc2nc(-c3ccccc3)ccc2c1N ZINC000000049907 283260434 /nfs/dbraw/zinc/26/04/34/283260434.db2.gz FYMPETSORRUHBW-UHFFFAOYSA-N 0 0 251.314 3.417 50 30 CGEARN N#Cc1cn(CC(=O)NC2CCCCCC2)c2ccccc12 ZINC000000029023 368270714 /nfs/dbraw/zinc/27/07/14/368270714.db2.gz QEEZNFWGRMNAFL-UHFFFAOYSA-N 0 0 295.386 3.352 50 30 CGEARN COC(=O)c1sc(SC)c(C#N)c1-c1ccco1 ZINC000000094832 368288260 /nfs/dbraw/zinc/28/82/60/368288260.db2.gz VXRCDGVJCRLQPE-UHFFFAOYSA-N 0 0 279.342 3.388 50 30 CGEARN O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)OCCO3)s1 ZINC000000099132 368289493 /nfs/dbraw/zinc/28/94/93/368289493.db2.gz XKHKGFIQEGZYJP-RIYZIHGNSA-N 0 0 290.300 3.178 50 30 CGEARN O=C(ON=C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000000137528 368299361 /nfs/dbraw/zinc/29/93/61/368299361.db2.gz GUMIWXNLHNLOLQ-UHFFFAOYSA-N 0 0 262.265 3.072 50 30 CGEARN C=CCn1cnc2scc(-c3ccccc3)c2c1=O ZINC000000144778 368301101 /nfs/dbraw/zinc/30/11/01/368301101.db2.gz BYVWXIIHUHVAMW-UHFFFAOYSA-N 0 0 268.341 3.311 50 30 CGEARN COc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1 ZINC000000288720 368333032 /nfs/dbraw/zinc/33/30/32/368333032.db2.gz XLCNHKILNKCMAR-GZTJUZNOSA-N 0 0 299.399 3.324 50 30 CGEARN COc1ccc(C(=O)Nc2ccccc2C#N)cc1Cl ZINC000000309913 368338674 /nfs/dbraw/zinc/33/86/74/368338674.db2.gz OQUAMTOFPJUUKN-UHFFFAOYSA-N 0 0 286.718 3.473 50 30 CGEARN Cc1cc(C)c(C#N)c(SCc2cccnc2)n1 ZINC000000335552 368341405 /nfs/dbraw/zinc/34/14/05/368341405.db2.gz VVOXAOQSWMRYOX-UHFFFAOYSA-N 0 0 255.346 3.257 50 30 CGEARN CO[C@]1(C)C(C)(C)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000000340830 368343261 /nfs/dbraw/zinc/34/32/61/368343261.db2.gz BYTUCXKFCVJQJG-DZGCQCFKSA-N 0 0 299.330 3.157 50 30 CGEARN COc1ccc2c(c1)C=C1C(=CC(=O)CC1(C)C)O2 ZINC000000349430 368346011 /nfs/dbraw/zinc/34/60/11/368346011.db2.gz ONFDVNFEXMXGRR-UHFFFAOYSA-N 0 0 256.301 3.354 50 30 CGEARN N#Cc1nc(-c2cccs2)oc1NCc1ccco1 ZINC000000468434 368372708 /nfs/dbraw/zinc/37/27/08/368372708.db2.gz OCKMFZJZKPBHCT-UHFFFAOYSA-N 0 0 271.301 3.480 50 30 CGEARN COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O ZINC000000531380 368383854 /nfs/dbraw/zinc/38/38/54/368383854.db2.gz SHBMMHXXUIDWTC-UHFFFAOYSA-N 0 0 293.322 3.344 50 30 CGEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C ZINC000000555448 368386318 /nfs/dbraw/zinc/38/63/18/368386318.db2.gz IEUXSDXCQXMUCP-ZDUSSCGKSA-N 0 0 295.386 3.222 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1cccc(C(C)=O)c1 ZINC000000610016 368391371 /nfs/dbraw/zinc/39/13/71/368391371.db2.gz DUUCYTAOSNVSKD-UHFFFAOYSA-N 0 0 272.348 3.203 50 30 CGEARN N#Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000000618908 368393847 /nfs/dbraw/zinc/39/38/47/368393847.db2.gz XSGJQKWZWNQEIG-UHFFFAOYSA-N 0 0 290.282 3.319 50 30 CGEARN CCC(=O)O/N=C1/c2ccccc2N(c2ccccc2)C1=O ZINC000001403264 368412018 /nfs/dbraw/zinc/41/20/18/368412018.db2.gz WOEXXXILPYHXIX-VLGSPTGOSA-N 0 0 294.310 3.022 50 30 CGEARN C=CCN1C(=O)/C(=C\c2cccc(C)c2O)SC1=S ZINC000001178681 368404569 /nfs/dbraw/zinc/40/45/69/368404569.db2.gz YSNQAUCARVZNIG-DHZHZOJOSA-N 0 0 291.397 3.088 50 30 CGEARN COc1ccccc1Oc1nc(C)c(C(C)=O)cc1C#N ZINC000001382998 368407313 /nfs/dbraw/zinc/40/73/13/368407313.db2.gz LSGZCNRFDORMEA-UHFFFAOYSA-N 0 0 282.299 3.265 50 30 CGEARN CCCCCCOc1ccc(C(=O)OC)c(C#N)c1 ZINC000002022833 368444277 /nfs/dbraw/zinc/44/42/77/368444277.db2.gz PKXMKNOWLQDNBG-UHFFFAOYSA-N 0 0 261.321 3.304 50 30 CGEARN COc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000002634087 368470415 /nfs/dbraw/zinc/47/04/15/368470415.db2.gz AGCPOYBCAIEKMA-UHFFFAOYSA-N 0 0 270.244 3.267 50 30 CGEARN COc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1 ZINC000002646693 368471320 /nfs/dbraw/zinc/47/13/20/368471320.db2.gz OITYHWWETUWXAW-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN N#CCCCC(=O)c1ccccc1Br ZINC000002567549 368465197 /nfs/dbraw/zinc/46/51/97/368465197.db2.gz MFTLRBDYXAYVIQ-UHFFFAOYSA-N 0 0 252.111 3.326 50 30 CGEARN C[C@H]1CCc2nc3ccccc3c(C(=O)OCC#N)c2C1 ZINC000003331700 368503168 /nfs/dbraw/zinc/50/31/68/368503168.db2.gz KSVCVMZLGYYXDT-NSHDSACASA-N 0 0 280.327 3.040 50 30 CGEARN CO/N=C(C(=N/OC)/c1ccccc1)\c1ccccc1 ZINC000002865039 368482753 /nfs/dbraw/zinc/48/27/53/368482753.db2.gz IUKKYBJRHHLYIR-YTEMWHBBSA-N 0 0 268.316 3.088 50 30 CGEARN C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)/C=C/N(C)C ZINC000003017391 368489318 /nfs/dbraw/zinc/48/93/18/368489318.db2.gz WHSWXENYXJYIPH-QROSGCPLSA-N 0 0 287.281 3.117 50 30 CGEARN COc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccccc1 ZINC000004107123 368531445 /nfs/dbraw/zinc/53/14/45/368531445.db2.gz IYCTVSZYURLMAU-MDZDMXLPSA-N 0 0 298.298 3.412 50 30 CGEARN Cc1cc(F)ccc1N[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000003419798 368507229 /nfs/dbraw/zinc/50/72/29/368507229.db2.gz POIPULOVKWVMMX-GFCCVEGCSA-N 0 0 297.333 3.445 50 30 CGEARN Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 ZINC000003606613 368515399 /nfs/dbraw/zinc/51/53/99/368515399.db2.gz NDNOGGNKDUBYTE-CYBMUJFWSA-N 0 0 280.327 3.273 50 30 CGEARN Oc1ccc(C=NNc2ccc3ccccc3n2)cc1 ZINC000004600440 368553500 /nfs/dbraw/zinc/55/35/00/368553500.db2.gz YZMPETDLZXITHU-GZTJUZNOSA-N 0 0 263.300 3.386 50 30 CGEARN O=C1C=C(NCCc2ccccn2)C[C@H](c2ccccc2)C1 ZINC000004478220 368547603 /nfs/dbraw/zinc/54/76/03/368547603.db2.gz CLLVAGAMKFCJIT-INIZCTEOSA-N 0 0 292.382 3.244 50 30 CGEARN N#Cc1cccc(C(=O)OCc2cc(-c3ccco3)on2)c1 ZINC000007329214 368570100 /nfs/dbraw/zinc/57/01/00/368570100.db2.gz PSRZRWSALNFUKU-UHFFFAOYSA-N 0 0 294.266 3.163 50 30 CGEARN C=CCN1C(=S)N=NC1c1cccc(Br)c1 ZINC000012363685 368609311 /nfs/dbraw/zinc/60/93/11/368609311.db2.gz IXKYFOJFVVHCED-UHFFFAOYSA-N 0 0 296.193 3.182 50 30 CGEARN C[C@H](Oc1ccc(F)cc1)C(=O)OCc1cccc(C#N)c1 ZINC000012790197 368627739 /nfs/dbraw/zinc/62/77/39/368627739.db2.gz NJPXFIUJOSZABE-LBPRGKRZSA-N 0 0 299.301 3.208 50 30 CGEARN CC(=O)c1c(C)nc(C)nc1SCc1ccc(C#N)cc1 ZINC000012820017 368628689 /nfs/dbraw/zinc/62/86/89/368628689.db2.gz XBSYVVLCNGDNSB-UHFFFAOYSA-N 0 0 297.383 3.460 50 30 CGEARN N#Cc1ccc(CCC(=O)OCc2ccc(C#N)cc2)cc1 ZINC000012953250 368637254 /nfs/dbraw/zinc/63/72/54/368637254.db2.gz XLOXSDIKTUCGOM-UHFFFAOYSA-N 0 0 290.322 3.106 50 30 CGEARN CCOc1ccc(NC(=S)NCc2cccnc2)cc1 ZINC000013659059 368661283 /nfs/dbraw/zinc/66/12/83/368661283.db2.gz UDNZIPDWCQCMMW-UHFFFAOYSA-N 0 0 287.388 3.378 50 30 CGEARN N#Cc1cccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)c1 ZINC000014176379 368677095 /nfs/dbraw/zinc/67/70/95/368677095.db2.gz YJGDWIPFBJAEEO-DHDCSXOGSA-N 0 0 292.269 3.042 50 30 CGEARN COc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(C)C ZINC000018068644 368737347 /nfs/dbraw/zinc/73/73/47/368737347.db2.gz DLOKJLMQXKZXHD-QPEQYQDCSA-N 0 0 289.331 3.046 50 30 CGEARN COc1ccc(NC=C2CCCCC2=O)cc1OC ZINC000018038321 368738163 /nfs/dbraw/zinc/73/81/63/368738163.db2.gz XTVJJWRDXABFOY-KHPPLWFESA-N 0 0 261.321 3.143 50 30 CGEARN O=C1N/C(=N/c2ccccc2)S[C@@H]1Cc1ccccc1 ZINC000018157609 368739795 /nfs/dbraw/zinc/73/97/95/368739795.db2.gz PPDYGCWUBUMCPQ-CQSZACIVSA-N 0 0 282.368 3.148 50 30 CGEARN Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1 ZINC000019733152 368761592 /nfs/dbraw/zinc/76/15/92/368761592.db2.gz YGIKFXACFMURIV-UHFFFAOYSA-N 0 0 267.332 3.373 50 30 aggregator CGEARN Cc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)cc1 ZINC000019899189 368776203 /nfs/dbraw/zinc/77/62/03/368776203.db2.gz IYLYIQZUZPGQNN-HMMYKYKNSA-N 0 0 293.414 3.147 50 30 CGEARN Cc1cc(SCc2cccc(C#N)c2)nc(C)n1 ZINC000024568069 368831803 /nfs/dbraw/zinc/83/18/03/368831803.db2.gz RZZRTLRZPOVIPO-UHFFFAOYSA-N 0 0 255.346 3.257 50 30 CGEARN COc1ccccc1NC(=O)Nc1ccc(OCC#N)cc1 ZINC000024689534 368834436 /nfs/dbraw/zinc/83/44/36/368834436.db2.gz BKLHVHQFNMUTBX-UHFFFAOYSA-N 0 0 297.314 3.242 50 30 CGEARN N#Cc1c(N)n2c(nc3ccccc32)nc1-c1cccs1 ZINC000020086187 368798337 /nfs/dbraw/zinc/79/83/37/368798337.db2.gz VPWYVMRNRSIAAM-UHFFFAOYSA-N 0 0 291.339 3.065 50 30 CGEARN N#Cc1ncoc1N=NCc1cccc2ccccc21 ZINC000026770258 368863503 /nfs/dbraw/zinc/86/35/03/368863503.db2.gz PLBSHSUJCUFITP-GIJQJNRQSA-N 0 0 262.272 3.145 50 30 CGEARN N#Cc1ccccc1OCC(=O)NCCCC1CCCC1 ZINC000029179946 368893403 /nfs/dbraw/zinc/89/34/03/368893403.db2.gz XJFKZHPOLIJLBS-UHFFFAOYSA-N 0 0 286.375 3.024 50 30 CGEARN CC(C)c1nc(CC(=O)Nc2sccc2C#N)cs1 ZINC000031683362 368916232 /nfs/dbraw/zinc/91/62/32/368916232.db2.gz YPEQSYVXPLPCNP-UHFFFAOYSA-N 0 0 291.401 3.381 50 30 CGEARN C=CCNC(=O)c1csc(-c2ccc(OCC)cc2)n1 ZINC000034711769 368977456 /nfs/dbraw/zinc/97/74/56/368977456.db2.gz LQZRCKZFYBCDAY-UHFFFAOYSA-N 0 0 288.372 3.125 50 30 CGEARN N#Cc1ccc(NC(=O)CCc2ccc(F)c(F)c2)cc1 ZINC000031873638 368919406 /nfs/dbraw/zinc/91/94/06/368919406.db2.gz ROYCWVUYBRZDQF-UHFFFAOYSA-N 0 0 286.281 3.408 50 30 CGEARN Cc1cccc(-c2nc(COc3ccc(C#N)cc3)no2)c1 ZINC000032322110 368930679 /nfs/dbraw/zinc/93/06/79/368930679.db2.gz FVEHBQOEAVYPTD-UHFFFAOYSA-N 0 0 291.310 3.496 50 30 CGEARN CCc1ccc(NC(=O)c2cccc(C#N)c2)cc1[N+](=O)[O-] ZINC000032796316 368945817 /nfs/dbraw/zinc/94/58/17/368945817.db2.gz GNGOFRUBTMBYJL-UHFFFAOYSA-N 0 0 295.298 3.281 50 30 CGEARN N#Cc1cc(Br)ccc1C(F)(F)F ZINC000036533229 369022605 /nfs/dbraw/zinc/02/26/05/369022605.db2.gz YXEMPTWEFRLPBY-UHFFFAOYSA-N 0 0 250.017 3.340 50 30 CGEARN N#Cc1ccnc(N2CCC(Cc3ccccc3)CC2)c1 ZINC000037389395 369083402 /nfs/dbraw/zinc/08/34/02/369083402.db2.gz AUEBYVGHSMIEKA-UHFFFAOYSA-N 0 0 277.371 3.412 50 30 CGEARN C[Si](C)(C)C#Cc1ccc(Br)cn1 ZINC000169808683 291455511 /nfs/dbraw/zinc/45/55/11/291455511.db2.gz SXNXITICOVAGOK-UHFFFAOYSA-N 0 0 254.203 3.073 50 30 CGEARN C[C@@H](C#N)CN(C)C(=O)c1cc2c(s1)CCCCC2 ZINC000042460144 369222384 /nfs/dbraw/zinc/22/23/84/369222384.db2.gz SHQRHZDTYYNAHY-NSHDSACASA-N 0 0 276.405 3.249 50 30 CGEARN COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2C)cc1 ZINC000049896074 369421399 /nfs/dbraw/zinc/42/13/99/369421399.db2.gz CTJJQYYIDRSSKW-HNNXBMFYSA-N 0 0 294.354 3.325 50 30 CGEARN C=CCC(O)(CC=C)CNc1nc(C)nc2sccc21 ZINC000055252405 369512911 /nfs/dbraw/zinc/51/29/11/369512911.db2.gz FEORRIAUNLTRDN-UHFFFAOYSA-N 0 0 289.404 3.295 50 30 CGEARN C#CCOC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000058818708 369575675 /nfs/dbraw/zinc/57/56/75/369575675.db2.gz JHWNQCVPCSFNOZ-UHFFFAOYSA-N 0 0 279.339 3.294 50 30 CGEARN C=CCN(CC=C)C(=O)c1ccc(-n2cc[nH]c2=S)cc1 ZINC000058230972 369559502 /nfs/dbraw/zinc/55/95/02/369559502.db2.gz SDUZQQHEXBRGHF-UHFFFAOYSA-N 0 0 299.399 3.349 50 30 CGEARN N#CCCn1ncc2c1ncnc2NCCC1=CCCCC1 ZINC000065520539 369681313 /nfs/dbraw/zinc/68/13/13/369681313.db2.gz CYNMZPQTCSXDPL-UHFFFAOYSA-N 0 0 296.378 3.042 50 30 CGEARN Cc1sc(NC(=O)CCc2ccco2)c(C#N)c1C ZINC000069260257 369755479 /nfs/dbraw/zinc/75/54/79/369755479.db2.gz NTHVCWKQPSRHHO-UHFFFAOYSA-N 0 0 274.345 3.401 50 30 CGEARN CC(C)C[C@H](C#N)NC(=O)CCc1c[nH]c2ccccc12 ZINC000069417190 369759186 /nfs/dbraw/zinc/75/91/86/369759186.db2.gz WTUXSRQDZWXIAM-CQSZACIVSA-N 0 0 283.375 3.155 50 30 CGEARN COc1ccsc1C(=O)N(CCC#N)CC(C)(C)C ZINC000079352461 369967680 /nfs/dbraw/zinc/96/76/80/369967680.db2.gz OYIXNWXZHNRXGS-UHFFFAOYSA-N 0 0 280.393 3.159 50 30 CGEARN CC(=O)Nc1ccc(Oc2ccccc2C#N)c(F)c1 ZINC000076068334 369928847 /nfs/dbraw/zinc/92/88/47/369928847.db2.gz GETNSFCMTKPSMN-UHFFFAOYSA-N 0 0 270.263 3.448 50 30 CGEARN NC(=O)C1CCN(CC(=O)Nc2cccc(Cl)c2)CC1 ZINC000082108691 369999954 /nfs/dbraw/zinc/99/99/54/369999954.db2.gz UKGCNFSHMIXFMI-UHFFFAOYSA-N 0 0 295.770 3.175 50 30 CGEARN COCC#CCSc1ncnc2sc(C)c(C)c21 ZINC000089565333 370043388 /nfs/dbraw/zinc/04/33/88/370043388.db2.gz PMLXMCGLTMZKEB-UHFFFAOYSA-N 0 0 278.402 3.050 50 30 CGEARN Cc1cc(C)c(CNc2ccc(C#N)c(Cl)c2)c(=O)[nH]1 ZINC000089568567 370043811 /nfs/dbraw/zinc/04/38/11/370043811.db2.gz IJCZALRUNBLNLV-UHFFFAOYSA-N 0 0 287.750 3.129 50 30 CGEARN N#Cc1nc(-c2cccc(F)c2)oc1N1CCCCC1 ZINC000096346380 370210244 /nfs/dbraw/zinc/21/02/44/370210244.db2.gz FRGSZMLFZJYBJW-UHFFFAOYSA-N 0 0 271.295 3.343 50 30 CGEARN Cc1nc(C)c(CNc2ccc([N+](=O)[O-])c(C#N)c2)s1 ZINC000097104662 370226259 /nfs/dbraw/zinc/22/62/59/370226259.db2.gz UYBPUEJGSNKOQI-UHFFFAOYSA-N 0 0 288.332 3.152 50 30 CGEARN CN(C)c1cc(-c2ccc(C(C)(C)C#N)cc2)ncn1 ZINC000097217700 370233599 /nfs/dbraw/zinc/23/35/99/370233599.db2.gz HKXSPMUYYAMVAM-UHFFFAOYSA-N 0 0 266.348 3.011 50 30 CGEARN COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1O ZINC000097797796 370254895 /nfs/dbraw/zinc/25/48/95/370254895.db2.gz KFSNPQNYROCQTD-LICLKQGHSA-N 0 0 284.315 3.110 50 30 biogenic CGEARN N#CCCn1ccc(-c2ccc(Br)cc2)n1 ZINC000095438771 370194247 /nfs/dbraw/zinc/19/42/47/370194247.db2.gz HZHXMZFFPPSNJD-UHFFFAOYSA-N 0 0 276.137 3.226 50 30 CGEARN Cc1cnc([C@H](C)Sc2nc(C)nc(C)c2C#N)o1 ZINC000095457503 370196570 /nfs/dbraw/zinc/19/65/70/370196570.db2.gz NLPRVBYHFJUQOA-VIFPVBQESA-N 0 0 274.349 3.115 50 30 CGEARN C=CCCO[C@@H](C)C(=O)O[C@H](C)c1nc2ccccc2o1 ZINC000095461463 370197962 /nfs/dbraw/zinc/19/79/62/370197962.db2.gz QGSSFTZIKHDTTM-NEPJUHHUSA-N 0 0 289.331 3.413 50 30 CGEARN CC(C)(C)C(=O)C=C(O)C(=O)C=C(O)C(C)(C)C ZINC000100331188 370277364 /nfs/dbraw/zinc/27/73/64/370277364.db2.gz CNVTVSNMYNWYBJ-FIFLTTCUSA-N 0 0 254.326 3.101 50 30 CGEARN COc1ccc2c(c1)S/C(=C/C(=O)c1ccncc1)N2C ZINC000100366875 370277968 /nfs/dbraw/zinc/27/79/68/370277968.db2.gz WDOKLEASYJIRQS-MHWRWJLKSA-N 0 0 298.367 3.356 50 30 CGEARN O=C(Cc1nc2ccccc2oc1=O)c1ccc(Cl)cc1 ZINC000100395416 370278275 /nfs/dbraw/zinc/27/82/75/370278275.db2.gz XARBPNLWLGOIKZ-LCYFTJDESA-N 0 0 299.713 3.438 50 30 CGEARN O=C1C=C(Nc2ccccc2)C(=O)C=C1Nc1ccccc1 ZINC000100487163 370280004 /nfs/dbraw/zinc/28/00/04/370280004.db2.gz GETDOINCEIMJDH-UHFFFAOYSA-N 0 0 290.322 3.130 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNNc1ccccc1 ZINC000100987051 370285971 /nfs/dbraw/zinc/28/59/71/370285971.db2.gz HOQAYVINRJASEB-IQFISFIMSA-N 0 0 292.342 3.123 50 30 CGEARN N#C[C@H]1CCCN(C(=O)CCCCc2ccccc2)C1 ZINC000220320433 376207474 /nfs/dbraw/zinc/20/74/74/376207474.db2.gz SUCRQYSSLVTZTQ-MRXNPFEDSA-N 0 0 270.376 3.162 50 30 CGEARN N#CCC1(COC(=O)/C=C/SCc2ccco2)CC1 ZINC000151651684 371622254 /nfs/dbraw/zinc/62/22/54/371622254.db2.gz GPYHDSBKEZGQIV-YCRREMRBSA-N 0 0 277.345 3.264 50 30 CGEARN CCOC(=O)Nc1ccc(NCc2cccnc2)cc1C#N ZINC000170593295 372640039 /nfs/dbraw/zinc/64/00/39/372640039.db2.gz CUXFBBWRBUCWBG-UHFFFAOYSA-N 0 0 296.330 3.134 50 30 CGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccco1 ZINC000012536901 284348732 /nfs/dbraw/zinc/34/87/32/284348732.db2.gz KVKFZSIOKDQCGR-UHFFFAOYSA-N 0 0 288.306 3.327 50 30 CGEARN CC(C)(C)c1nccc(NC(=O)c2ccc(F)c(C#N)c2)n1 ZINC000241694011 189904437 /nfs/dbraw/zinc/90/44/37/189904437.db2.gz QJQUWFLUNGVJLA-UHFFFAOYSA-N 0 0 298.321 3.037 50 30 CGEARN O=C(NCC1(O)CCC1)Nc1cccc2ccsc21 ZINC000328812693 374385899 /nfs/dbraw/zinc/38/58/99/374385899.db2.gz NCFKLISDNIWLMG-UHFFFAOYSA-N 0 0 276.361 3.142 50 30 CGEARN C=CCN(CC=C)C(=O)c1scnc1C(C)(C)C ZINC000193122309 375829349 /nfs/dbraw/zinc/82/93/49/375829349.db2.gz NGSHSIKGCVJTOM-UHFFFAOYSA-N 0 0 264.394 3.255 50 30 CGEARN COc1cc(/C=C\C(=O)c2ccncc2)cc(Cl)c1O ZINC000221984451 376225654 /nfs/dbraw/zinc/22/56/54/376225654.db2.gz ARAJPXVYDZGVQU-IHWYPQMZSA-N 0 0 289.718 3.345 50 30 CGEARN Cc1ccc(NC(=O)c2cc(O)cc(C#N)c2)cc1Cl ZINC000225412716 376307631 /nfs/dbraw/zinc/30/76/31/376307631.db2.gz YSNUAGOUAFVOTA-UHFFFAOYSA-N 0 0 286.718 3.478 50 30 CGEARN COC(=O)c1cc(Br)c(C(F)F)c(C#N)c1 ZINC000263623139 190070698 /nfs/dbraw/zinc/07/06/98/190070698.db2.gz DZLXTSJTFYEMEV-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN C=CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000252430816 377622396 /nfs/dbraw/zinc/62/23/96/377622396.db2.gz LUERPQAHIPSSOR-RBUKOAKNSA-N 0 0 298.430 3.329 50 30 CGEARN Cc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000252462781 377626284 /nfs/dbraw/zinc/62/62/84/377626284.db2.gz WEYIGWQPNRGXLI-UHFFFAOYSA-N 0 0 255.277 3.349 50 30 CGEARN C[C@H]1CC[C@@H](c2ccccc2)N(c2ccc(C#N)nn2)C1 ZINC000253418423 377691413 /nfs/dbraw/zinc/69/14/13/377691413.db2.gz QCWCWVCJEDCKEO-BBRMVZONSA-N 0 0 278.359 3.326 50 30 CGEARN C=Cc1ccc(C(=O)Nc2nn(C(C)C)cc2C#N)cc1 ZINC000253416476 377691479 /nfs/dbraw/zinc/69/14/79/377691479.db2.gz FMRVYNXGXWALBV-UHFFFAOYSA-N 0 0 280.331 3.231 50 30 CGEARN Cc1ccsc1C=NN1CCN(c2ccccc2)CC1 ZINC000254392302 377705455 /nfs/dbraw/zinc/70/54/55/377705455.db2.gz WLPQXYHZHCARMA-UHFFFAOYSA-N 0 0 285.416 3.213 50 30 CGEARN COc1ccc(N=Cc2ccc3c(c2)OCCO3)cc1 ZINC000254855546 377714914 /nfs/dbraw/zinc/71/49/14/377714914.db2.gz SSZWNGNGXMMTSZ-UHFFFAOYSA-N 0 0 269.300 3.217 50 30 CGEARN C=CCNC(=S)NN=C1CCC=C1CCCCC ZINC000254876222 377715285 /nfs/dbraw/zinc/71/52/85/377715285.db2.gz RPVRRHGATLSNQF-UHFFFAOYSA-N 0 0 265.426 3.293 50 30 CGEARN CO[C@@H](C(=O)Nc1ccc(CC#N)cc1)c1ccccc1 ZINC000000331335 169609280 /nfs/dbraw/zinc/60/92/80/169609280.db2.gz CKNCEEKOYPOECL-MRXNPFEDSA-N 0 0 280.327 3.079 50 30 CGEARN O=C1c2ccccc2OC/C1=C/c1ccc(F)cc1 ZINC000033317446 285024880 /nfs/dbraw/zinc/02/48/80/285024880.db2.gz OARINDURVVFBCQ-XFXZXTDPSA-N 0 0 254.260 3.484 50 30 CGEARN O=c1[nH]c(NN=Cc2ccc(Cl)cc2)nc2ccccc12 ZINC000016776883 285195888 /nfs/dbraw/zinc/19/58/88/285195888.db2.gz WTWDXONXQIMMBD-RQZCQDPDSA-N 0 0 298.733 3.023 50 30 CGEARN O=C(/C=C\c1cccc(O)c1)c1ccc2c(c1)CCC(=O)N2 ZINC000096179259 256774963 /nfs/dbraw/zinc/77/49/63/256774963.db2.gz UWYDXEVARLWCAU-YWEYNIOJSA-N 0 0 293.322 3.173 50 30 CGEARN C#Cc1cccc(N[C@@H](C)C(=O)Nc2sccc2C#N)c1 ZINC000030010360 391958165 /nfs/dbraw/zinc/95/81/65/391958165.db2.gz VZSLKBMYNBGZOM-NSHDSACASA-N 0 0 295.367 3.040 50 30 CGEARN C=C(C)CN(CC)C(=O)CCC(=O)NC1CCCCCC1 ZINC000055253223 392097900 /nfs/dbraw/zinc/09/79/00/392097900.db2.gz HIASYEFAQSDWGA-UHFFFAOYSA-N 0 0 294.439 3.030 50 30 CGEARN C#Cc1cccc(NC(=O)N(Cc2ccncc2)C2CC2)c1 ZINC000058357137 392114313 /nfs/dbraw/zinc/11/43/13/392114313.db2.gz LIWIPJLAZMDRMH-UHFFFAOYSA-N 0 0 291.354 3.259 50 30 CGEARN CCOc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1 ZINC000069433775 392174235 /nfs/dbraw/zinc/17/42/35/392174235.db2.gz GOJOJHKWNPYPAT-UHFFFAOYSA-N 0 0 298.342 3.234 50 30 CGEARN C[C@@](C#N)(NC(=O)C[C@H]1C=CCC1)C1CCCCC1 ZINC000071908449 392193159 /nfs/dbraw/zinc/19/31/59/392193159.db2.gz AVKUSHXLHLLGGH-BBRMVZONSA-N 0 0 260.381 3.321 50 30 CGEARN C[C@@H](OC(=O)C(C)(C)C#N)c1ccc(OC(F)F)cc1 ZINC000096407087 392250497 /nfs/dbraw/zinc/25/04/97/392250497.db2.gz UOWVEVXLEQCDNG-SECBINFHSA-N 0 0 283.274 3.442 50 30 CGEARN CC(=O)NCc1ccc(C(=O)/C=C\c2ccsc2)s1 ZINC000096930481 392258475 /nfs/dbraw/zinc/25/84/75/392258475.db2.gz UBOYUPNAFUMZSI-RQOWECAXSA-N 0 0 291.397 3.342 50 30 CGEARN COC(=O)c1ccc(/N=C/c2ccccc2O)c(F)c1 ZINC000100542753 392266659 /nfs/dbraw/zinc/26/66/59/392266659.db2.gz YFWMPZIAIBOEFT-RQZCQDPDSA-N 0 0 273.263 3.069 50 30 CGEARN CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3 ZINC000100812705 392268762 /nfs/dbraw/zinc/26/87/62/392268762.db2.gz AVOUJRWMHHYDNP-OQLLNIDSSA-N 0 0 259.378 3.397 50 30 CGEARN CC[C@H](C)CC(=O)NCCCO[C@@H]1CCCCO1 ZINC000328591416 392675384 /nfs/dbraw/zinc/67/53/84/392675384.db2.gz LTHOFZLCPPGPDP-GXTWGEPZSA-N 0 0 257.374 3.312 50 30 CGEARN C=CCCOc1cccc(NC(=O)C2CCC(O)CC2)c1 ZINC000252507515 393123925 /nfs/dbraw/zinc/12/39/25/393123925.db2.gz WNODTCQFTDIKSB-UHFFFAOYSA-N 0 0 289.375 3.131 50 30 CGEARN Cc1ccc(/N=C2\c3ccccc3NC2=O)cc1C ZINC000018283783 292042381 /nfs/dbraw/zinc/04/23/81/292042381.db2.gz YTYBJPIUORONGK-UHFFFAOYSA-N 0 0 250.301 3.376 50 30 CGEARN Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 ZINC000019732405 397604552 /nfs/dbraw/zinc/60/45/52/397604552.db2.gz KPHDCXIMMRQVFL-UHFFFAOYSA-N 0 0 263.344 3.390 50 30 CGEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C(N)=O)cc2)c1 ZINC000044844448 397620337 /nfs/dbraw/zinc/62/03/37/397620337.db2.gz IHNXVFMQQIHGMS-MDZDMXLPSA-N 0 0 294.354 3.211 50 30 CGEARN N#Cc1cnc(S[C@@H]2CCCc3ccccc32)nc1N ZINC000046876053 397630462 /nfs/dbraw/zinc/63/04/62/397630462.db2.gz HGFWYOMVWCZQMR-CYBMUJFWSA-N 0 0 282.372 3.100 50 30 CGEARN N#C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C1CCCCC1 ZINC000094817916 397641902 /nfs/dbraw/zinc/64/19/02/397641902.db2.gz FRJSTOODPMCYNI-HNNXBMFYSA-N 0 0 292.329 3.096 50 30 CGEARN S=C(NN=C1CCCCCC1)NC1CCCCC1 ZINC000007013684 296596512 /nfs/dbraw/zinc/59/65/12/296596512.db2.gz OKVXGGPJZOVYPT-UHFFFAOYSA-N 0 0 267.442 3.493 50 30 CGEARN COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1 ZINC000019943997 286438516 /nfs/dbraw/zinc/43/85/16/286438516.db2.gz KQSSUEMOQCYHLU-UHFFFAOYSA-N 0 0 279.343 3.090 50 30 CGEARN CCn1c(SCC#N)nnc1-c1cccc(Cl)c1 ZINC000004800562 170019027 /nfs/dbraw/zinc/01/90/27/170019027.db2.gz HMQOBNSFTWZYFI-UHFFFAOYSA-N 0 0 278.768 3.234 50 30 CGEARN N#Cc1ccc(C(=O)NCCCc2ccccc2)c(F)c1 ZINC000004840570 170027542 /nfs/dbraw/zinc/02/75/42/170027542.db2.gz PLFPBCCVLBHVDE-UHFFFAOYSA-N 0 0 282.318 3.060 50 30 CGEARN Cn1c2ccccc2s/c1=N\N=C/c1ccccc1 ZINC000004845115 170029711 /nfs/dbraw/zinc/02/97/11/170029711.db2.gz QJADRQPMTNALAU-NPQBOBRESA-N 0 0 267.357 3.175 50 30 CGEARN COc1cccc(/C=C/c2nc(C#N)c(NC3CC3)o2)c1 ZINC000004868280 170033931 /nfs/dbraw/zinc/03/39/31/170033931.db2.gz MIDPVVLDIZHCNS-VMPITWQZSA-N 0 0 281.315 3.300 50 30 CGEARN N#Cc1ccc(OCC(=O)Nc2ccccc2Cl)cc1 ZINC000004868723 170034017 /nfs/dbraw/zinc/03/40/17/170034017.db2.gz XSBRELYPKPBHMN-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN COc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000004904923 170039096 /nfs/dbraw/zinc/03/90/96/170039096.db2.gz TWQAJSVIHMCROE-UHFFFAOYSA-N 0 0 283.287 3.087 50 30 CGEARN Cc1ccc(-c2nnc(SCCC#N)o2)cc1C ZINC000004913568 170040600 /nfs/dbraw/zinc/04/06/00/170040600.db2.gz RINGYNFOMSQJSA-UHFFFAOYSA-N 0 0 259.334 3.359 50 30 CGEARN Oc1ccccc1C=NNc1ccc2ccccc2n1 ZINC000005011646 170054986 /nfs/dbraw/zinc/05/49/86/170054986.db2.gz DWLVYMCSQRJOBF-GZTJUZNOSA-N 0 0 263.300 3.386 50 30 CGEARN O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000005129721 170069240 /nfs/dbraw/zinc/06/92/40/170069240.db2.gz KWPWWWVJFPSDHS-XVNBXDOJSA-N 0 0 282.295 3.060 50 30 CGEARN COc1ccc(OC)c(/N=C/c2cccc(OC)c2O)c1 ZINC000005287714 170083330 /nfs/dbraw/zinc/08/33/30/170083330.db2.gz HCIBXKOSFGDJCH-LICLKQGHSA-N 0 0 287.315 3.169 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000005318129 170085595 /nfs/dbraw/zinc/08/55/95/170085595.db2.gz JDYAAQSQAGAQOZ-AMRJIULGSA-N 0 0 291.354 3.296 50 30 CGEARN C=CCN(CC=C)C(=O)c1ccc(OCC)c(OCC)c1 ZINC000005466394 170101972 /nfs/dbraw/zinc/10/19/72/170101972.db2.gz RHTRSEKAZWKJJX-UHFFFAOYSA-N 0 0 289.375 3.298 50 30 CGEARN CCOC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000005598272 170117770 /nfs/dbraw/zinc/11/77/70/170117770.db2.gz OKKQVOGHBDXVGJ-UHFFFAOYSA-N 0 0 264.350 3.457 50 30 CGEARN N#CCC(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000006261908 170186397 /nfs/dbraw/zinc/18/63/97/170186397.db2.gz HMCFNHOXJSZPFL-UHFFFAOYSA-N 0 0 273.361 3.131 50 30 CGEARN CC(C)Oc1ccc(/C=C/C(=O)c2ccnn2C)cc1 ZINC000006263060 170186835 /nfs/dbraw/zinc/18/68/35/170186835.db2.gz MFBGMAGXGPXETG-RMKNXTFCSA-N 0 0 270.332 3.103 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1O ZINC000006341034 170194098 /nfs/dbraw/zinc/19/40/98/170194098.db2.gz FSRHGPROHJCSBB-GORDUTHDSA-N 0 0 298.294 3.026 50 30 CGEARN N#Cc1ccsc1NC(=O)COc1ccc2c(c1)CCC2 ZINC000006582779 170215794 /nfs/dbraw/zinc/21/57/94/170215794.db2.gz KBHHIHFDOPTVED-UHFFFAOYSA-N 0 0 298.367 3.126 50 30 CGEARN N#CCCSc1nnc2c(Cl)cc(Cl)cn12 ZINC000006590371 170217034 /nfs/dbraw/zinc/21/70/34/170217034.db2.gz HBUAHOTUNMLHRH-UHFFFAOYSA-N 0 0 273.148 3.042 50 30 CGEARN CCOc1ccc(NC(=O)C#Cc2ccccc2)cc1 ZINC000006726388 170233286 /nfs/dbraw/zinc/23/32/86/170233286.db2.gz KMFFYAQYFMJZBV-UHFFFAOYSA-N 0 0 265.312 3.076 50 30 CGEARN N#Cc1ccccc1COC(=O)c1cc2c(s1)CCC2 ZINC000006884558 170252571 /nfs/dbraw/zinc/25/25/71/170252571.db2.gz CCJBFVLQRZXTCB-UHFFFAOYSA-N 0 0 283.352 3.465 50 30 CGEARN Cc1ccc(C[C@H](C#N)Sc2nnc(C3CC3)n2C)cc1 ZINC000007427012 170284456 /nfs/dbraw/zinc/28/44/56/170284456.db2.gz ATRZZMVCCKCHSS-CQSZACIVSA-N 0 0 298.415 3.228 50 30 CGEARN C[C@H](C#N)OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000007434215 170284833 /nfs/dbraw/zinc/28/48/33/170284833.db2.gz WPZBQURCCQWKTE-SNVBAGLBSA-N 0 0 290.319 3.102 50 30 CGEARN COc1cc(C#N)ccc1OCc1cccc(C#N)c1 ZINC000007470616 170286388 /nfs/dbraw/zinc/28/63/88/170286388.db2.gz ZCGKVRFCRKJFBH-UHFFFAOYSA-N 0 0 264.284 3.018 50 30 CGEARN C=CCNC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 ZINC000008074762 170317586 /nfs/dbraw/zinc/31/75/86/170317586.db2.gz AQZOIQKJMVEWNT-LBPRGKRZSA-N 0 0 269.344 3.254 50 30 CGEARN COc1ccccc1/C=C/C(=O)c1cccc(O)c1 ZINC000008322406 170330968 /nfs/dbraw/zinc/33/09/68/170330968.db2.gz PTCUSSCTSQTZEN-MDZDMXLPSA-N 0 0 254.285 3.297 50 30 CGEARN CSC(=N)NN=Cc1c(Cl)cccc1Cl ZINC000008552909 170339853 /nfs/dbraw/zinc/33/98/53/170339853.db2.gz JFACCSGVXISTHC-WLRTZDKTSA-N 0 0 262.165 3.005 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(OC)c1 ZINC000008777122 170355468 /nfs/dbraw/zinc/35/54/68/170355468.db2.gz VDDUVHHIYGDZRJ-VMPITWQZSA-N 0 0 293.322 3.472 50 30 CGEARN C=CCNC(=O)COc1ccc(C(C)(C)CC)cc1 ZINC000008905619 170358393 /nfs/dbraw/zinc/35/83/93/170358393.db2.gz GWIVVBRYOJPUAY-UHFFFAOYSA-N 0 0 261.365 3.055 50 30 CGEARN CC(=O)Nc1sc(CC#N)nc1-c1ccc(C)cc1 ZINC000008917121 170358740 /nfs/dbraw/zinc/35/87/40/170358740.db2.gz QZAALKAXTLTBTP-UHFFFAOYSA-N 0 0 271.345 3.143 50 30 CGEARN CCOc1cc(C#N)ccc1OC(=O)c1ccccc1OC ZINC000009077022 170363256 /nfs/dbraw/zinc/36/32/56/170363256.db2.gz WOJGFDUZHJRNLT-UHFFFAOYSA-N 0 0 297.310 3.185 50 30 CGEARN N#CCCSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000009882273 170388404 /nfs/dbraw/zinc/38/84/04/170388404.db2.gz FLVLPTRQRQANSN-UHFFFAOYSA-N 0 0 288.351 3.425 50 30 CGEARN CCOc1cc(/C=N/O)cc(Cl)c1OC(C)C ZINC000013914624 170607327 /nfs/dbraw/zinc/60/73/27/170607327.db2.gz ACUPAPLUUKEMDI-VGOFMYFVSA-N 0 0 257.717 3.334 50 30 CGEARN N#CCSc1nc2ccsc2c(=O)n1-c1ccccc1 ZINC000014018858 170616103 /nfs/dbraw/zinc/61/61/03/170616103.db2.gz SGDYFARDOMXPKZ-UHFFFAOYSA-N 0 0 299.380 3.063 50 30 CGEARN COc1ccc([C@H](C#N)NCc2ccccc2)cc1 ZINC000020173497 171041343 /nfs/dbraw/zinc/04/13/43/171041343.db2.gz SNFOVEHWKUQONB-INIZCTEOSA-N 0 0 252.317 3.050 50 30 CGEARN CCCN(CCC)c1nc2c(cc1C#N)COC(C)(C)C2 ZINC000020827560 171274627 /nfs/dbraw/zinc/27/46/27/171274627.db2.gz BMSIHSDULMVHNG-UHFFFAOYSA-N 0 0 287.407 3.431 50 30 CGEARN COc1ccc(C(C)=O)c(OCc2ccc(C#N)cc2)c1 ZINC000020837478 171275568 /nfs/dbraw/zinc/27/55/68/171275568.db2.gz IISQWNLELZZUHN-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN Cc1ccoc1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000021668415 171318540 /nfs/dbraw/zinc/31/85/40/171318540.db2.gz MGRITSBRPSGHQI-UHFFFAOYSA-N 0 0 260.680 3.365 50 30 CGEARN CC(=O)Nc1cccc(-c2nc(C)cc(C)c2C#N)c1 ZINC000032529661 171731965 /nfs/dbraw/zinc/73/19/65/171731965.db2.gz BSNXODKYBSRODB-UHFFFAOYSA-N 0 0 265.316 3.196 50 30 CGEARN CCCSc1nc2c(c(C#N)c1C#N)CCCC2 ZINC000035324071 172126113 /nfs/dbraw/zinc/12/61/13/172126113.db2.gz PQBRHZWDWDMDID-UHFFFAOYSA-N 0 0 257.362 3.206 50 30 CGEARN C=CCN(Cc1cccn1Cc1ccccc1)C(=O)CC ZINC000035729235 172380687 /nfs/dbraw/zinc/38/06/87/172380687.db2.gz VKGGZCKSGYCVEL-UHFFFAOYSA-N 0 0 282.387 3.461 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1ccc(Br)cc1F ZINC000040357336 174245758 /nfs/dbraw/zinc/24/57/58/174245758.db2.gz BJJCIUHWNIUAIT-LBPRGKRZSA-N 0 0 299.143 3.010 50 30 CGEARN C=C(C)CN(CC)C(=O)c1ccc(C(F)(F)F)nc1 ZINC000040489171 174290747 /nfs/dbraw/zinc/29/07/47/174290747.db2.gz MKTNXDLPTYRYDA-UHFFFAOYSA-N 0 0 272.270 3.139 50 30 CGEARN COC[C@H](C)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000044867607 175268126 /nfs/dbraw/zinc/26/81/26/175268126.db2.gz DWKHFGLYYPLMRG-JTQLQIEISA-N 0 0 273.361 3.129 50 30 CGEARN CCN(CC)C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000048181000 175421129 /nfs/dbraw/zinc/42/11/29/175421129.db2.gz PZZSPNHCLZOSAS-UHFFFAOYSA-N 0 0 298.342 3.212 50 30 CGEARN N#Cc1c(CSc2nncn2C2CC2)cn2ccccc12 ZINC000058341947 175619573 /nfs/dbraw/zinc/61/95/73/175619573.db2.gz PNVDVJUJHFSHMG-UHFFFAOYSA-N 0 0 295.371 3.030 50 30 CGEARN N#Cc1cccc(-c2nc(C3CC3)nn2-c2ccccn2)c1 ZINC000065507820 175745573 /nfs/dbraw/zinc/74/55/73/175745573.db2.gz IRPLEGCIFGGFIK-UHFFFAOYSA-N 0 0 287.326 3.078 50 30 CGEARN COc1ccc(C)cc1-n1cnnc1-c1cccc(C#N)c1 ZINC000067689243 175784177 /nfs/dbraw/zinc/78/41/77/175784177.db2.gz PAFGETYTRBHAER-UHFFFAOYSA-N 0 0 290.326 3.123 50 30 CGEARN Cc1ccc(CNc2c(F)cc(C#N)cc2F)cn1 ZINC000069445355 175830352 /nfs/dbraw/zinc/83/03/52/175830352.db2.gz NJERIVRANGCQKZ-UHFFFAOYSA-N 0 0 259.259 3.152 50 30 CGEARN N#Cc1ccc(C(=O)N(C2CC2)C2CCCC2)cc1 ZINC000071854313 176278238 /nfs/dbraw/zinc/27/82/38/176278238.db2.gz YMTQTCKVGWWVJO-UHFFFAOYSA-N 0 0 254.333 3.105 50 30 CGEARN Cc1nc(C#N)c(NCCSc2ccccc2)o1 ZINC000072238601 176347295 /nfs/dbraw/zinc/34/72/95/176347295.db2.gz QZRAXYITDZEHIY-UHFFFAOYSA-N 0 0 259.334 3.059 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(F)c1 ZINC000078281269 177330067 /nfs/dbraw/zinc/33/00/67/177330067.db2.gz YIJPLEQAMXUAOI-GQCTYLIASA-N 0 0 270.259 3.451 50 30 CGEARN COCC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C ZINC000048976240 416462330 /nfs/dbraw/zinc/46/23/30/416462330.db2.gz MYDXHZIXWXGDQY-UHFFFAOYSA-N 0 0 286.356 3.180 50 30 CGEARN N#CCOc1cccc(NC(=O)NCc2ccc(F)cc2)c1 ZINC000048516921 416453255 /nfs/dbraw/zinc/45/32/55/416453255.db2.gz SMBYWLGNDLABMJ-UHFFFAOYSA-N 0 0 299.305 3.050 50 30 CGEARN Fc1cccc(C=NN2C(=S)N=NC2c2ccccc2)c1 ZINC000239025456 416523634 /nfs/dbraw/zinc/52/36/34/416523634.db2.gz BQXZWCHKNUPJFM-UHFFFAOYSA-N 0 0 298.346 3.255 50 30 CGEARN C[C@H]1C[C@]1(C#N)C(=O)Nc1cccc(C(F)F)c1 ZINC000335581548 226501729 /nfs/dbraw/zinc/50/17/29/226501729.db2.gz ZNAJPTRYSPZTRI-ISVAXAHUSA-N 0 0 250.248 3.112 50 30 CGEARN C[C@@H](CNC=C1C(=O)CC(C)(C)CC1=O)c1ccccc1 ZINC000100441192 260600863 /nfs/dbraw/zinc/60/08/63/260600863.db2.gz XWHRRALYEAEDHV-ZDUSSCGKSA-N 0 0 285.387 3.222 50 30 CGEARN C=CCNc1nc2c(Cl)c(C)nn2c2ccccc21 ZINC000009254676 275432227 /nfs/dbraw/zinc/43/22/27/275432227.db2.gz MXJPMBCUYTWICP-UHFFFAOYSA-N 0 0 272.739 3.442 50 30 CGEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C ZINC000005482829 278077899 /nfs/dbraw/zinc/07/78/99/278077899.db2.gz YTIVRKCIJALBEN-LLVKDONJSA-N 0 0 298.386 3.497 50 30 CGEARN Cc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)s1 ZINC000096401392 278778831 /nfs/dbraw/zinc/77/88/31/278778831.db2.gz JWGPARFFLIKAAV-NTUHNPAUSA-N 0 0 258.298 3.378 50 30 CGEARN N#Cc1cc(N2CCC(F)(F)C2)ccc1Br ZINC000169725811 279505014 /nfs/dbraw/zinc/50/50/14/279505014.db2.gz KHYHDMZLRKEDPO-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN C[C@H]1C[C@H](C)CN(c2oc(-c3cccnc3)nc2C#N)C1 ZINC000035672212 279988579 /nfs/dbraw/zinc/98/85/79/279988579.db2.gz FQTPBAMDZUXJRK-RYUDHWBXSA-N 0 0 282.347 3.091 50 30 CGEARN Cc1c(/C=C2\Cc3ccccc3C2=O)cc(C#N)n1C ZINC000098053768 280197286 /nfs/dbraw/zinc/19/72/86/280197286.db2.gz DHOBEZOFMPRCAR-RIYZIHGNSA-N 0 0 262.312 3.028 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C\c1cccc(F)c1 ZINC000096931920 280331148 /nfs/dbraw/zinc/33/11/48/280331148.db2.gz ROKUHYPOXLIHJK-YRNVUSSQSA-N 0 0 254.260 3.354 50 30 CGEARN O=[N+]([O-])c1ccc(C=NNc2cccc3cccnc32)o1 ZINC000004302298 280362502 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368282974 /nfs/dbraw/zinc/28/29/74/368282974.db2.gz CTPBOEUASSNWDP-VZDLKAQZSA-N 0 0 291.354 3.274 50 30 CGEARN CCOC(=O)[C@H](C#N)[C@@H](c1ccco1)c1ccccc1OC ZINC000000105384 368290577 /nfs/dbraw/zinc/29/05/77/368290577.db2.gz IHPGYIFHMJXLSW-CJNGLKHVSA-N 0 0 299.326 3.123 50 30 CGEARN N#Cc1cnn2c1nccc2-c1cccc(C(F)(F)F)c1 ZINC000000110757 368292681 /nfs/dbraw/zinc/29/26/81/368292681.db2.gz NQUBBTRUCLIRBR-UHFFFAOYSA-N 0 0 288.232 3.287 50 30 CGEARN CN(C)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000000174814 368309230 /nfs/dbraw/zinc/30/92/30/368309230.db2.gz ZIOQBZBVYRPMRT-UHFFFAOYSA-N 0 0 277.323 3.215 50 30 CGEARN N#Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)cc1 ZINC000000273837 368330719 /nfs/dbraw/zinc/33/07/19/368330719.db2.gz FBCSETXGFAELLK-RQZCQDPDSA-N 0 0 269.235 3.356 50 30 CGEARN CCOc1ccccc1C(=O)Nc1ccccc1C#N ZINC000000303974 368336880 /nfs/dbraw/zinc/33/68/80/368336880.db2.gz MDKCNEGJPFISDE-UHFFFAOYSA-N 0 0 266.300 3.209 50 30 CGEARN N#Cc1nc(-c2cccs2)oc1N1CCCCC1 ZINC000000467916 368373312 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CCC(=O)Nc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000004740614 170008893 /nfs/dbraw/zinc/00/88/93/170008893.db2.gz QBGFJOKHBRFLLX-UHFFFAOYSA-N 0 0 293.326 3.159 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1c(C)cccc1[N+](=O)[O-] ZINC000004828249 170024834 /nfs/dbraw/zinc/02/48/34/170024834.db2.gz ZSLAOVDOJOFCEZ-UHFFFAOYSA-N 0 0 275.308 3.109 50 30 CGEARN CN(Cc1ccccc1F)c1ccc([N+](=O)[O-])cc1C#N ZINC000004905090 170039187 /nfs/dbraw/zinc/03/91/87/170039187.db2.gz DWVQGFGSXZWISN-UHFFFAOYSA-N 0 0 285.278 3.242 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccco1 ZINC000004982157 170048400 /nfs/dbraw/zinc/04/84/00/170048400.db2.gz NVKOJJPXNHWNHO-VOTSOKGWSA-N 0 0 272.260 3.305 50 30 CGEARN CCOc1ccccc1CN=Nc1ccccc1[N+](=O)[O-] ZINC000004991969 170051056 /nfs/dbraw/zinc/05/10/56/170051056.db2.gz OHKLZJIMESJKFG-LFIBNONCSA-N 0 0 285.303 3.440 50 30 CGEARN CCOC(=O)c1cccc(/N=C/c2cccc(OC)c2O)c1 ZINC000005111069 170067160 /nfs/dbraw/zinc/06/71/60/170067160.db2.gz ROBVDRAKHHIUPM-WOJGMQOQSA-N 0 0 299.326 3.328 50 30 CGEARN CC(C)(C)N1C(=O)C/C(=N/O)C[C@H]1c1ccc(F)cc1 ZINC000005284016 170082729 /nfs/dbraw/zinc/08/27/29/170082729.db2.gz IIUNKZTUHPNEFP-VLURKWGBSA-N 0 0 278.327 3.118 50 30 CGEARN C=CCNC(=S)N=NCc1cccc2ccccc21 ZINC000005453761 170100711 /nfs/dbraw/zinc/10/07/11/170100711.db2.gz YVYAZVSQVBHQMD-BOPFTXTBSA-N 0 0 269.373 3.235 50 30 CGEARN C#CC(CC)(CC)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005617361 170120332 /nfs/dbraw/zinc/12/03/32/170120332.db2.gz QPYYSRFGQQAONW-UHFFFAOYSA-N 0 0 294.738 3.170 50 30 CGEARN Cc1ccccc1CC(=O)Nc1ccccc1C#N ZINC000006741928 170237838 /nfs/dbraw/zinc/23/78/38/170237838.db2.gz RXVMUIGFRIANOR-UHFFFAOYSA-N 0 0 250.301 3.048 50 30 CGEARN N#Cc1ccc(COc2cc(F)ccc2[N+](=O)[O-])cc1 ZINC000007005386 170261763 /nfs/dbraw/zinc/26/17/63/170261763.db2.gz PERCRMAJIQQWEG-UHFFFAOYSA-N 0 0 272.235 3.185 50 30 CGEARN C[C@@H](C#N)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000007548321 170290655 /nfs/dbraw/zinc/29/06/55/170290655.db2.gz MNIMSVBEVYEXIK-JTQLQIEISA-N 0 0 290.319 3.102 50 30 CGEARN N#Cc1cccc(Oc2ncnc3sccc32)c1 ZINC000008063152 170316906 /nfs/dbraw/zinc/31/69/06/170316906.db2.gz NPGWKCGKHQVOEK-UHFFFAOYSA-N 0 0 253.286 3.355 50 30 CGEARN N#CCCSc1nnc(C2CC2)n1-c1ccccc1 ZINC000008710495 170348125 /nfs/dbraw/zinc/34/81/25/170348125.db2.gz FUUHKTIKDOLZJT-UHFFFAOYSA-N 0 0 270.361 3.150 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C/c2ccncc2)cc1 ZINC000009221376 170367581 /nfs/dbraw/zinc/36/75/81/170367581.db2.gz HSMGFRCXNHDNDO-FPYGCLRLSA-N 0 0 252.317 3.044 50 30 CGEARN OC1=CC(c2ccco2)C=C(O)C1c1nc2ccccc2[nH]1 ZINC000009287748 170370562 /nfs/dbraw/zinc/37/05/62/170370562.db2.gz QDMDJBKKSLZJLA-UHFFFAOYSA-N 0 0 294.310 3.044 50 30 CGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1 ZINC000009448396 170376660 /nfs/dbraw/zinc/37/66/60/170376660.db2.gz WVIAACSBZSHJPD-LLVKDONJSA-N 0 0 284.290 3.103 50 30 CGEARN N#Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 ZINC000009450736 170376720 /nfs/dbraw/zinc/37/67/20/170376720.db2.gz YEUAMWXMIYZCFS-UHFFFAOYSA-N 0 0 275.311 3.221 50 30 CGEARN CN(C)c1cccc(C(=O)OCc2cc(C#N)ccc2F)c1 ZINC000011151194 170415851 /nfs/dbraw/zinc/41/58/51/170415851.db2.gz OSPNBZGDFHDKAA-UHFFFAOYSA-N 0 0 298.317 3.120 50 30 CGEARN Cc1ccc(OCC(=O)Oc2ccc(C#N)cc2)c(C)c1 ZINC000012938727 170522184 /nfs/dbraw/zinc/52/21/84/170522184.db2.gz OKUBPUMYOHJOMY-UHFFFAOYSA-N 0 0 281.311 3.160 50 30 CGEARN C[C@@H]1CCC(C)(C)N1C(=O)c1ncc(C#N)cc1Cl ZINC000335192120 287246584 /nfs/dbraw/zinc/24/65/84/287246584.db2.gz PCHRVOKMYHDTTH-SECBINFHSA-N 0 0 277.755 3.010 50 30 CGEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC1CC1 ZINC000020446626 171206974 /nfs/dbraw/zinc/20/69/74/171206974.db2.gz MEBDRAHQEHLSNE-FPYGCLRLSA-N 0 0 269.279 3.430 50 30 CGEARN Cc1nc(CC(=O)Nc2sc(C)c(C)c2C#N)cs1 ZINC000021362064 171303529 /nfs/dbraw/zinc/30/35/29/171303529.db2.gz DNJKOOCYVGMVIJ-UHFFFAOYSA-N 0 0 291.401 3.183 50 30 CGEARN COC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 ZINC000028957189 171581469 /nfs/dbraw/zinc/58/14/69/171581469.db2.gz JXLPEDHBTCUYLT-UHFFFAOYSA-N 0 0 253.257 3.137 50 30 CGEARN N#Cc1cccc(NC(=O)Nc2cccc(C#N)c2)c1 ZINC000032831444 171754267 /nfs/dbraw/zinc/75/42/67/171754267.db2.gz NGGVLMZISOGVOE-UHFFFAOYSA-N 0 0 262.272 3.074 50 30 CGEARN N#Cc1cccc(CNc2ccc3c(c2)CCC(=O)N3)c1 ZINC000037124046 172970795 /nfs/dbraw/zinc/97/07/95/172970795.db2.gz HZUOBJYTNGJMHX-UHFFFAOYSA-N 0 0 277.327 3.055 50 30 CGEARN CCN(C(=O)COc1ccccc1C#N)C1=CCCCC1 ZINC000039976019 174180696 /nfs/dbraw/zinc/18/06/96/174180696.db2.gz SZQPFQZNXJCNDY-UHFFFAOYSA-N 0 0 284.359 3.243 50 30 CGEARN C=C(C)CSc1nnc(Cc2ccc(OC)cc2)o1 ZINC000039978311 174181024 /nfs/dbraw/zinc/18/10/24/174181024.db2.gz IDDGRECHOVSJKL-UHFFFAOYSA-N 0 0 276.361 3.337 50 30 CGEARN COc1ccc(OC)c([C@H](C)Nc2ccc(C#N)cn2)c1 ZINC000040024869 174183653 /nfs/dbraw/zinc/18/36/53/174183653.db2.gz IPZDBWCBDKKJKG-NSHDSACASA-N 0 0 283.331 3.144 50 30 CGEARN C=C(C)CN(CC)Cc1nc(-c2ccsc2)no1 ZINC000040465794 174274844 /nfs/dbraw/zinc/27/48/44/174274844.db2.gz ZAGDKDRATFWDSW-UHFFFAOYSA-N 0 0 263.366 3.196 50 30 CGEARN CSc1ncnc(NC2CCCCCC2)c1C#N 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ZINC000003263750 368498960 /nfs/dbraw/zinc/49/89/60/368498960.db2.gz HNUWZXLIDZMNOM-UHFFFAOYSA-N 0 0 267.716 3.442 50 30 CGEARN N#Cc1ccsc1NC(=O)CSc1ccccc1 ZINC000003383231 368505336 /nfs/dbraw/zinc/50/53/36/368505336.db2.gz LPDQIVRRYWNMHT-UHFFFAOYSA-N 0 0 274.370 3.351 50 30 CGEARN N#CCCN(C(=O)c1cccs1)c1ccccc1F ZINC000003258448 368498829 /nfs/dbraw/zinc/49/88/29/368498829.db2.gz HDGDZFJXNLGUCH-UHFFFAOYSA-N 0 0 274.320 3.448 50 30 CGEARN N#Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 ZINC000003908409 368523747 /nfs/dbraw/zinc/52/37/47/368523747.db2.gz HWVYFQBNUHODGR-UHFFFAOYSA-N 0 0 279.255 3.059 50 30 CGEARN COc1cccc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000003909381 368524600 /nfs/dbraw/zinc/52/46/00/368524600.db2.gz TXSUSGRSADVYNX-CXUHLZMHSA-N 0 0 299.355 3.457 50 30 CGEARN Cc1cccc(NC(=O)COc2ccccc2C#N)c1C ZINC000003445374 368507155 /nfs/dbraw/zinc/50/71/55/368507155.db2.gz IJXPGDGIFLAVMI-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN Cc1ccc(NC(=O)c2cccc(C#N)c2)c(C)c1 ZINC000003518695 368510485 /nfs/dbraw/zinc/51/04/85/368510485.db2.gz NMXLDVVTYAZJPU-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN C/C(=N\N=C\c1ccccc1O)c1cccc([N+](=O)[O-])c1 ZINC000004579641 368552028 /nfs/dbraw/zinc/55/20/28/368552028.db2.gz SFEIIDXLCJEUOB-OTYYAQKOSA-N 0 0 283.287 3.144 50 30 CGEARN C=CCN(CC=C)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005638956 368565166 /nfs/dbraw/zinc/56/51/66/368565166.db2.gz DHNZXIPYNNVSLX-UHFFFAOYSA-N 0 0 259.393 3.403 50 30 CGEARN Cc1c(C)n(CCc2ccc(Cl)cc2)c(N)c1C#N ZINC000012372545 368609259 /nfs/dbraw/zinc/60/92/59/368609259.db2.gz SLKVMVFCSVIAKP-UHFFFAOYSA-N 0 0 273.767 3.455 50 30 CGEARN C#Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2)c1 ZINC000012758079 368625159 /nfs/dbraw/zinc/62/51/59/368625159.db2.gz YHVGULKGLBQSIG-UHFFFAOYSA-N 0 0 287.322 3.106 50 30 CGEARN NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000013125127 368643724 /nfs/dbraw/zinc/64/37/24/368643724.db2.gz RVNDCIQDTBTVJQ-RGVLZGJSSA-N 0 0 290.322 3.395 50 30 CGEARN C/C(CCC12CC3CC(CC(C3)C1)C2)=N\NC(N)=S ZINC000013468336 368653371 /nfs/dbraw/zinc/65/33/71/368653371.db2.gz HXZYREPIBOODTG-LICLKQGHSA-N 0 0 279.453 3.192 50 30 CGEARN Cn1cccc1CNC(=S)Nc1ccccc1F ZINC000013544739 368656347 /nfs/dbraw/zinc/65/63/47/368656347.db2.gz RRJUBLIIBZKSLM-UHFFFAOYSA-N 0 0 263.341 3.062 50 30 CGEARN N#Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 ZINC000016400540 368712351 /nfs/dbraw/zinc/71/23/51/368712351.db2.gz ATYFNRPFDUDYHT-UHFFFAOYSA-N 0 0 273.242 3.480 50 30 CGEARN Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2C)S1 ZINC000016976075 368723978 /nfs/dbraw/zinc/72/39/78/368723978.db2.gz MXOCRJFHQPCTNY-UVTDQMKNSA-N 0 0 297.383 3.225 50 30 CGEARN N#Cc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1 ZINC000014176310 368676295 /nfs/dbraw/zinc/67/62/95/368676295.db2.gz JVGZCWLQVIBTJI-NVNXTCNLSA-N 0 0 292.269 3.042 50 30 CGEARN N#CCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1 ZINC000017368300 368732533 /nfs/dbraw/zinc/73/25/33/368732533.db2.gz BTMXAXVGBBAMGM-UHFFFAOYSA-N 0 0 268.291 3.073 50 30 CGEARN C/C(=N\O)c1cccc(NC(=O)c2ccccc2)c1 ZINC000019426702 368753055 /nfs/dbraw/zinc/75/30/55/368753055.db2.gz OQRLONBSUPFJKF-GZTJUZNOSA-N 0 0 254.289 3.137 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCCC2 ZINC000020470122 368806905 /nfs/dbraw/zinc/80/69/05/368806905.db2.gz LHVPAQNILMLHEA-UHFFFAOYSA-N 0 0 267.307 3.220 50 30 CGEARN Cc1cc(C)cc(C(=O)Nc2ccc(OCC#N)cc2)c1 ZINC000023150669 368816981 /nfs/dbraw/zinc/81/69/81/368816981.db2.gz SKVWTOKPZJBKBA-UHFFFAOYSA-N 0 0 280.327 3.458 50 30 CGEARN C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O ZINC000072400263 291445801 /nfs/dbraw/zinc/44/58/01/291445801.db2.gz BXPQXTJWPDQYMP-IEVKOWOJSA-N 0 0 298.382 3.042 50 30 in-vitro CGEARN CC/N=C1/S/C(=C/c2ccc(F)cc2)C(=O)N1CC ZINC000027530324 368872710 /nfs/dbraw/zinc/87/27/10/368872710.db2.gz DIKUJUZSYCVGBC-KDKDSYKCSA-N 0 0 278.352 3.138 50 30 CGEARN CCCc1nc2ccccc2n1C[C@H](C#N)CCC#N ZINC000032514443 368934460 /nfs/dbraw/zinc/93/44/60/368934460.db2.gz DVMVSCRCIOAADD-ZDUSSCGKSA-N 0 0 266.348 3.432 50 30 CGEARN CNc1nc(SC[C@@H](C#N)CCC#N)nc2ccccc21 ZINC000032848737 368947737 /nfs/dbraw/zinc/94/77/37/368947737.db2.gz YNKXRCGCNVTVHB-LLVKDONJSA-N 0 0 297.387 3.207 50 30 CGEARN C=CCNC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000032905346 368951505 /nfs/dbraw/zinc/95/15/05/368951505.db2.gz ATGCIZXLBSFMSJ-UHFFFAOYSA-N 0 0 299.757 3.487 50 30 CGEARN CNc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000036379492 369018772 /nfs/dbraw/zinc/01/87/72/369018772.db2.gz CYRZJTLDELRICR-MHWRWJLKSA-N 0 0 255.277 3.387 50 30 CGEARN CCOc1cc([C@@H](C#N)N2CCCCC2)ccc1OC ZINC000049623466 369411991 /nfs/dbraw/zinc/41/19/91/369411991.db2.gz TVTWHOLZDCEQAO-CQSZACIVSA-N 0 0 274.364 3.144 50 30 CGEARN CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)C1CC1 ZINC000055325835 369514531 /nfs/dbraw/zinc/51/45/31/369514531.db2.gz SFRTWKBPJXFKTP-CQSZACIVSA-N 0 0 255.361 3.075 50 30 CGEARN CCN(C[C@H](C)C#N)C(=O)c1ccc(-n2cccc2)cc1 ZINC000058228348 369559642 /nfs/dbraw/zinc/55/96/42/369559642.db2.gz KFSIPGDQCIVKRR-CQSZACIVSA-N 0 0 281.359 3.099 50 30 CGEARN CC(C)Oc1ccc(C#N)cc1NCc1nc(C2CC2)no1 ZINC000058434480 369568671 /nfs/dbraw/zinc/56/86/71/369568671.db2.gz IOLRTOJMTKZHQY-UHFFFAOYSA-N 0 0 298.346 3.218 50 30 CGEARN Cc1nn(C)c2nc(OCc3ccc(C#N)cc3)cc(C)c12 ZINC000064541855 369654565 /nfs/dbraw/zinc/65/45/65/369654565.db2.gz VEOKZIXRWKSPMZ-UHFFFAOYSA-N 0 0 292.342 3.036 50 30 CGEARN CN(CC#N)C(=O)c1ccc(N2CCc3ccccc32)s1 ZINC000064551949 369655654 /nfs/dbraw/zinc/65/56/54/369655654.db2.gz DCIYGNCXQKSWCK-UHFFFAOYSA-N 0 0 297.383 3.038 50 30 CGEARN CN(CCC#N)C(=O)C(C)(C)c1cccc(C(F)(F)F)c1 ZINC000069739755 369769475 /nfs/dbraw/zinc/76/94/75/369769475.db2.gz MFLUMQIYGUECFP-UHFFFAOYSA-N 0 0 298.308 3.355 50 30 CGEARN CCc1sc(C(=O)N(C)C2(C#N)CCC2)cc1C ZINC000067683558 369723568 /nfs/dbraw/zinc/72/35/68/369723568.db2.gz GOBVKYVOBUYZKM-UHFFFAOYSA-N 0 0 262.378 3.137 50 30 CGEARN OC1(C#CC2(n3cccc3)CCCCC2)CCCC1 ZINC000071784384 369812243 /nfs/dbraw/zinc/81/22/43/369812243.db2.gz UDIHGLQFCZZKFA-UHFFFAOYSA-N 0 0 257.377 3.456 50 30 CGEARN CCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000073291826 369855878 /nfs/dbraw/zinc/85/58/78/369855878.db2.gz DAJABQXEJOLMQY-NTEUORMPSA-N 0 0 289.650 3.245 50 30 CGEARN C=CCCC(=O)NC[C@@H]1SCCc2ccccc21 ZINC000079018643 369959607 /nfs/dbraw/zinc/95/96/07/369959607.db2.gz AVTKXUYKGVGINF-AWEZNQCLSA-N 0 0 261.390 3.099 50 30 CGEARN C[C@H](Nc1ccc(C#N)c(Cl)c1)c1nnc2ccccn21 ZINC000084668017 370015319 /nfs/dbraw/zinc/01/53/19/370015319.db2.gz DULCCQGSLBTUHM-JTQLQIEISA-N 0 0 297.749 3.427 50 30 CGEARN N#CCN(C(=O)c1cc(F)c(F)c(F)c1)c1ccccc1 ZINC000089841170 370049514 /nfs/dbraw/zinc/04/95/14/370049514.db2.gz JYPKSHLKDABUFC-UHFFFAOYSA-N 0 0 290.244 3.274 50 30 CGEARN CCCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2 ZINC000096310133 370210434 /nfs/dbraw/zinc/21/04/34/370210434.db2.gz RUAGZIRSRAUNQH-QGOAFFKASA-N 0 0 263.385 3.465 50 30 CGEARN COC(=O)C(C)(C)c1ccc(NCc2ccc(C#N)o2)cc1 ZINC000097051234 370220930 /nfs/dbraw/zinc/22/09/30/370220930.db2.gz VZYPQEMDSIYZGZ-UHFFFAOYSA-N 0 0 298.342 3.214 50 30 CGEARN N#Cc1cccc(-c2ncccc2C(=O)N2CCCCC2)c1 ZINC000097468101 370242825 /nfs/dbraw/zinc/24/28/25/370242825.db2.gz HZOFEZNSNGTIIH-UHFFFAOYSA-N 0 0 291.354 3.246 50 30 CGEARN N#Cc1csc(CNc2ccc(-n3ccnc3)cc2)c1 ZINC000095428535 370191247 /nfs/dbraw/zinc/19/12/47/370191247.db2.gz QSIQMTDYSDVWRQ-UHFFFAOYSA-N 0 0 280.356 3.418 50 30 CGEARN C=C(Cl)CN(C)[C@H](c1ccc(F)cc1)c1ncccn1 ZINC000095431947 370192833 /nfs/dbraw/zinc/19/28/33/370192833.db2.gz VGCFUCJYTHNLPL-CQSZACIVSA-N 0 0 291.757 3.389 50 30 CGEARN CON=C1c2ccccc2-c2n[nH]c(C(C)(C)C)c21 ZINC000095929268 370201880 /nfs/dbraw/zinc/20/18/80/370201880.db2.gz NDNVPYFEFAJTDB-QGOAFFKASA-N 0 0 255.321 3.086 50 30 CGEARN COc1cccc2c1OC/C(=C/c1scnc1C)C2=O ZINC000098056080 370261603 /nfs/dbraw/zinc/26/16/03/370261603.db2.gz GQLBIRSKSSNNNC-POHAHGRESA-N 0 0 287.340 3.119 50 30 CGEARN CCCCCCCCCCCC[S@@](=O)C(CO)CO ZINC000100246179 370274834 /nfs/dbraw/zinc/27/48/34/370274834.db2.gz MIWDAOVBJNAGQH-IBGZPJMESA-N 0 0 292.485 3.009 50 30 CGEARN N#Cc1cccc(C(=O)N2CC=C(c3ccccc3)CC2)c1 ZINC000031108324 541858431 /nfs/dbraw/zinc/85/84/31/541858431.db2.gz MXISSSULWCHXCS-UHFFFAOYSA-N 0 0 288.350 3.488 50 30 CGEARN C[C@H](C#N)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1 ZINC000159431902 372142605 /nfs/dbraw/zinc/14/26/05/372142605.db2.gz ZFVJKZTUMDNSPV-ZCFIWIBFSA-N 0 0 276.645 3.001 50 30 CGEARN CCn1cc(-c2ccc(OC)cc2OC)cc1C#N ZINC000426484825 372159788 /nfs/dbraw/zinc/15/97/88/372159788.db2.gz PIQXNQSGFJDGGN-UHFFFAOYSA-N 0 0 256.305 3.064 50 30 CGEARN N#CCCN(CCC#N)Cc1cc(Cl)ccc1F ZINC000180041175 373956730 /nfs/dbraw/zinc/95/67/30/373956730.db2.gz RLSYSZSCPOBPRI-UHFFFAOYSA-N 0 0 265.719 3.108 50 30 CGEARN CCC(C)(C)CNC(=O)N[C@H](C)c1cncc(F)c1 ZINC000331168218 374510418 /nfs/dbraw/zinc/51/04/18/374510418.db2.gz HFVMQJAYWOSXLV-SNVBAGLBSA-N 0 0 267.348 3.222 50 30 CGEARN C[C@H](C#N)N1CC=C(c2cn(C)c3ccccc23)CC1 ZINC000096009868 541992750 /nfs/dbraw/zinc/99/27/50/541992750.db2.gz LPAODBCIFYXPNL-CYBMUJFWSA-N 0 0 265.360 3.179 50 30 CGEARN N#Cc1ccc2c(ccn2C(=O)c2ccccc2F)c1 ZINC000227156651 376384744 /nfs/dbraw/zinc/38/47/44/376384744.db2.gz VHUPSZNWDCDMFW-UHFFFAOYSA-N 0 0 264.259 3.341 50 30 CGEARN C=CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000252430815 377622029 /nfs/dbraw/zinc/62/20/29/377622029.db2.gz LUERPQAHIPSSOR-OALUTQOASA-N 0 0 298.430 3.329 50 30 CGEARN CCC(=O)Nc1ccc(N=Cc2ccncc2)cc1 ZINC000252461952 377623450 /nfs/dbraw/zinc/62/34/50/377623450.db2.gz OQEYULLEDDUIDL-UHFFFAOYSA-N 0 0 253.305 3.181 50 30 CGEARN NC(=O)c1ccccc1N=Cc1ccccc1Cl ZINC000252462360 377623497 /nfs/dbraw/zinc/62/34/97/377623497.db2.gz RTLNNIUYFMTPCY-UHFFFAOYSA-N 0 0 258.708 3.190 50 30 CGEARN Cc1ccc(C)c(NN=C2C(=O)N(C)C(=O)C(C#N)=C2C)c1 ZINC000252604143 377640188 /nfs/dbraw/zinc/64/01/88/377640188.db2.gz FXBZEQZXSFJERZ-UHFFFAOYSA-N 0 0 296.330 3.303 50 30 CGEARN Cc1nc2cc(N=Cc3ccccc3O)ccc2n1C ZINC000252626194 377642625 /nfs/dbraw/zinc/64/26/25/377642625.db2.gz QYBZVWJBVOORFZ-UHFFFAOYSA-N 0 0 265.316 3.338 50 30 CGEARN Clc1ccc(N=NCc2ccnc3ccccc23)nn1 ZINC000252643339 377645323 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/nfs/dbraw/zinc/44/82/83/368448283.db2.gz OXSYOKCBQRBLKB-UHFFFAOYSA-N 0 0 293.779 3.208 50 30 CGEARN C=CCOC(=O)CCC(=O)Nc1cccc2ccccc21 ZINC000002472220 368456043 /nfs/dbraw/zinc/45/60/43/368456043.db2.gz ZNSXUCSOCZZEQH-UHFFFAOYSA-N 0 0 283.327 3.288 50 30 CGEARN OC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002584314 368467967 /nfs/dbraw/zinc/46/79/67/368467967.db2.gz PJZRJKWUZCHGGW-OWOJBTEDSA-N 0 0 276.098 3.003 50 30 CGEARN C[C@H](C#N)OC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000003364100 368505367 /nfs/dbraw/zinc/50/53/67/368505367.db2.gz JHUXTFBNFSBLFJ-RYEJSQLPSA-N 0 0 270.115 3.462 50 30 CGEARN N#Cc1cccc(NC(=O)CNc2ccccc2Cl)c1 ZINC000003376870 368505558 /nfs/dbraw/zinc/50/55/58/368505558.db2.gz QBIGZKUTHJMTSS-UHFFFAOYSA-N 0 0 285.734 3.262 50 30 CGEARN N#Cc1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F ZINC000002782728 368478494 /nfs/dbraw/zinc/47/84/94/368478494.db2.gz LKJBKDCIUYQUID-NEPJUHHUSA-N 0 0 274.274 3.118 50 30 CGEARN C#CCSc1nnc(-c2ccc(Br)cc2)o1 ZINC000002814627 368479237 /nfs/dbraw/zinc/47/92/37/368479237.db2.gz QGRBZMOGFCJOLJ-UHFFFAOYSA-N 0 0 295.161 3.224 50 30 CGEARN C=CCNC(=O)CSc1ccc(Cl)c(Cl)c1 ZINC000003125513 368492218 /nfs/dbraw/zinc/49/22/18/368492218.db2.gz CLVZDICSILEXES-UHFFFAOYSA-N 0 0 276.188 3.388 50 30 CGEARN c1ccc(COc2ccc(OC[C@@H]3CO3)cc2)cc1 ZINC000003130606 368492593 /nfs/dbraw/zinc/49/25/93/368492593.db2.gz BYDXZYUGDXYSJY-MRXNPFEDSA-N 0 0 256.301 3.043 50 30 CGEARN CCC[C@H](O)C#C[C@](C)(O)c1ccc2ccccc2c1 ZINC000003156550 368493996 /nfs/dbraw/zinc/49/39/96/368493996.db2.gz KBVCLWTWULUYFW-ROUUACIJSA-N 0 0 268.356 3.212 50 30 CGEARN N#C[C@@H](C(=O)C1CCCCC1)c1nc2ccccc2[nH]1 ZINC000004005306 368525464 /nfs/dbraw/zinc/52/54/64/368525464.db2.gz HSBMKQZKXKRZHQ-LBPRGKRZSA-N 0 0 267.332 3.319 50 30 CGEARN COc1ccc(C=C(C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1 ZINC000003998233 368526114 /nfs/dbraw/zinc/52/61/14/368526114.db2.gz IIIYBFLTPWHVGS-ZRDIBKRKSA-N 0 0 297.354 3.287 50 30 CGEARN Cc1cc(C)nc(NC(=N)Nc2cc(Cl)ccc2C)n1 ZINC000004008862 368526187 /nfs/dbraw/zinc/52/61/87/368526187.db2.gz XVNBWUNBRDJNDT-UHFFFAOYSA-N 0 0 289.770 3.114 50 30 CGEARN COc1ccc2c(C)cc(NN=Cc3ccncc3)nc2c1 ZINC000004159964 368533478 /nfs/dbraw/zinc/53/34/78/368533478.db2.gz QNIJRXWJQYBHAZ-YBFXNURJSA-N 0 0 292.342 3.393 50 30 CGEARN Cn1c(SCCC#N)nnc1-c1ccccc1Cl ZINC000003451270 368508527 /nfs/dbraw/zinc/50/85/27/368508527.db2.gz PUIPTCHHSBOECH-UHFFFAOYSA-N 0 0 278.768 3.141 50 30 CGEARN C=CCc1c(C)nc(C)nc1N=NCc1ccc(F)cc1 ZINC000004152220 368534139 /nfs/dbraw/zinc/53/41/39/368534139.db2.gz FLBVZHMRUANOMH-VCHYOVAHSA-N 0 0 284.338 3.407 50 30 CGEARN COc1ccc(C=NNc2nc3ccccc3[nH]2)c(OC)c1 ZINC000004149620 368534252 /nfs/dbraw/zinc/53/42/52/368534252.db2.gz JXAQHAIRDVJFQC-LICLKQGHSA-N 0 0 296.330 3.026 50 30 CGEARN CC(C)=NOC(=O)Nc1ccc(Br)cc1 ZINC000004582974 368551986 /nfs/dbraw/zinc/55/19/86/368551986.db2.gz DDTOVUXHFBXDFE-UHFFFAOYSA-N 0 0 271.114 3.393 50 30 CGEARN C=CCOCc1ccc(C(=O)NC2CCCCC2)cc1 ZINC000004672551 368556349 /nfs/dbraw/zinc/55/63/49/368556349.db2.gz VYOOVHLBYYMYFE-UHFFFAOYSA-N 0 0 273.376 3.452 50 30 CGEARN N#CCc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000004206111 368536996 /nfs/dbraw/zinc/53/69/96/368536996.db2.gz CBJIYVLYWQOWAF-UHFFFAOYSA-N 0 0 275.311 3.316 50 30 CGEARN CCC(=CC(=O)c1ccncc1)Nc1ccc(O)cc1 ZINC000008576272 368573655 /nfs/dbraw/zinc/57/36/55/368573655.db2.gz INTUOUMIDBEIJA-QBFSEMIESA-N 0 0 268.316 3.376 50 30 CGEARN COc1cc(C(C)=O)ccc1OCc1cccc(C#N)c1 ZINC000010216316 368578506 /nfs/dbraw/zinc/57/85/06/368578506.db2.gz CBNMBZQOYJPIFD-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN CC(C)(C)c1nnc(SCc2ccc(C#N)cc2F)[nH]1 ZINC000012260446 368606482 /nfs/dbraw/zinc/60/64/82/368606482.db2.gz QMWRQTZPFRZRLX-UHFFFAOYSA-N 0 0 290.367 3.405 50 30 CGEARN C#CCN1C(=O)S/C(=C/c2c(F)cccc2Cl)C1=O ZINC000012342644 368608421 /nfs/dbraw/zinc/60/84/21/368608421.db2.gz UMCVUUOKWKOPFQ-YRNVUSSQSA-N 0 0 295.722 3.149 50 30 CGEARN COc1ccc(OC)c(/C=C2\Oc3cc(O)ccc3C2=O)c1 ZINC000012419792 368613199 /nfs/dbraw/zinc/61/31/99/368613199.db2.gz ILJGSIJFCUNQRE-PXNMLYILSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN CC#CC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012447935 368614669 /nfs/dbraw/zinc/61/46/69/368614669.db2.gz GWJINSQXDBONCP-QGZVFWFLSA-N 0 0 284.403 3.236 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1[N+](=O)[O-] ZINC000012598988 368621420 /nfs/dbraw/zinc/62/14/20/368621420.db2.gz NEXUAYDYIZOFSW-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN Cc1cc(C#N)c(Sc2ncccc2[N+](=O)[O-])nc1C ZINC000013575673 368657990 /nfs/dbraw/zinc/65/79/90/368657990.db2.gz CJUAKSANZQRZGW-UHFFFAOYSA-N 0 0 286.316 3.025 50 30 CGEARN C=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1 ZINC000013658607 368661230 /nfs/dbraw/zinc/66/12/30/368661230.db2.gz ALGNBOAZPHBKMA-UHFFFAOYSA-N 0 0 288.420 3.029 50 30 CGEARN O=C(Nc1ncc([N+](=O)[O-])s1)C(Cl)(Cl)Cl ZINC000017022503 368725984 /nfs/dbraw/zinc/72/59/84/368725984.db2.gz MNILZFDJSGIFHD-UHFFFAOYSA-N 0 0 290.515 3.010 50 30 CGEARN C#CCOc1cccc(C(=O)Nc2ccccc2C)c1 ZINC000016578237 368714740 /nfs/dbraw/zinc/71/47/40/368714740.db2.gz YXZWOBONDGMSOF-UHFFFAOYSA-N 0 0 265.312 3.259 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000018120937 368738637 /nfs/dbraw/zinc/73/86/37/368738637.db2.gz YLKJFWKCMGEBGT-GYKGCMEESA-N 0 0 293.326 3.133 50 30 CGEARN N=C(N)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000022865015 368812349 /nfs/dbraw/zinc/81/23/49/368812349.db2.gz YNZSBXXTHWMIGI-UHFFFAOYSA-N 0 0 287.175 3.022 50 30 CGEARN Cc1nnc(N[C@@H](C)c2ccc(F)cc2)c(C#N)c1C ZINC000024053407 368827948 /nfs/dbraw/zinc/82/79/48/368827948.db2.gz WBZSKLXUKUUADO-NSHDSACASA-N 0 0 270.311 3.277 50 30 CGEARN CN(Cc1cccc(F)c1)C(=O)/C=C/c1ccc(C#N)cc1 ZINC000025052938 368840197 /nfs/dbraw/zinc/84/01/97/368840197.db2.gz ZKACXAZKZPXIMZ-MDZDMXLPSA-N 0 0 294.329 3.369 50 30 CGEARN CN(CCCOc1ccccc1)C(=O)c1ccc(C#N)cc1 ZINC000031365505 368913949 /nfs/dbraw/zinc/91/39/49/368913949.db2.gz WAASFWTUAVRPSQ-UHFFFAOYSA-N 0 0 294.354 3.099 50 30 CGEARN Cc1ccc(O[C@@H](C)C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000028830043 368889210 /nfs/dbraw/zinc/88/92/10/368889210.db2.gz SMZMHEXCWPUWLJ-AWEZNQCLSA-N 0 0 295.338 3.377 50 30 CGEARN CN(Cc1ccc(C#N)cc1)c1nccc(C(F)(F)F)n1 ZINC000030523277 368903431 /nfs/dbraw/zinc/90/34/31/368903431.db2.gz XASDIGGBWCJGGK-UHFFFAOYSA-N 0 0 292.264 3.003 50 30 CGEARN O=CC(=C(O)C=Cc1ccccc1)c1ccccc1 ZINC000025557833 368849588 /nfs/dbraw/zinc/84/95/88/368849588.db2.gz JIWJQLQWPQJJRT-LPQFERQCSA-N 0 0 250.297 3.252 50 30 CGEARN CC(=O)c1sc(N=NCc2ccc(F)cc2)nc1C ZINC000031854437 368919500 /nfs/dbraw/zinc/91/95/00/368919500.db2.gz YBPGDEUABSATRY-CHHVJCJISA-N 0 0 277.324 3.239 50 30 CGEARN N#Cc1cccc(OCc2noc(-c3ccsc3)n2)c1 ZINC000032788825 368945141 /nfs/dbraw/zinc/94/51/41/368945141.db2.gz CAZLXMKHPPIMPZ-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCc3sccc3C2)cc1 ZINC000032779436 368945490 /nfs/dbraw/zinc/94/54/90/368945490.db2.gz UNZONTIGHAWFJN-UHFFFAOYSA-N 0 0 283.356 3.210 50 30 CGEARN COc1cc(CC(=O)OCc2ccccc2C#N)ccc1C ZINC000032850605 368947498 /nfs/dbraw/zinc/94/74/98/368947498.db2.gz RXNWMVFLSFXHSR-UHFFFAOYSA-N 0 0 295.338 3.161 50 30 CGEARN COC(=O)c1occc1/C=C/C(=O)c1ccc2c(c1)CCC2 ZINC000032853623 368948070 /nfs/dbraw/zinc/94/80/70/368948070.db2.gz QGBHGZZCHZODJZ-BQYQJAHWSA-N 0 0 296.322 3.451 50 30 CGEARN C=C(Br)Cc1c(OC)cccc1OC ZINC000043208797 369244430 /nfs/dbraw/zinc/24/44/30/369244430.db2.gz WSTDHJYEWJMJTE-UHFFFAOYSA-N 0 0 257.127 3.155 50 30 CGEARN CN(Cc1ccsc1)C(=O)/C=C/c1ccccc1C#N ZINC000048232260 369338213 /nfs/dbraw/zinc/33/82/13/369338213.db2.gz FGTSLADGCPTXKD-VOTSOKGWSA-N 0 0 282.368 3.292 50 30 CGEARN Cc1ccsc1C(=O)N(C)c1cccc(C#N)c1 ZINC000049121511 369388158 /nfs/dbraw/zinc/38/81/58/369388158.db2.gz HJFMXAWYYUDFIA-UHFFFAOYSA-N 0 0 256.330 3.205 50 30 CGEARN COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2)c1 ZINC000049876797 369420680 /nfs/dbraw/zinc/42/06/80/369420680.db2.gz RKLFYBFFFRQUBB-CQSZACIVSA-N 0 0 280.327 3.016 50 30 CGEARN COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1C ZINC000049896054 369421236 /nfs/dbraw/zinc/42/12/36/369421236.db2.gz BMVQFQKLCDLPHN-HNNXBMFYSA-N 0 0 294.354 3.325 50 30 CGEARN COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2F)c1 ZINC000049903769 369423228 /nfs/dbraw/zinc/42/32/28/369423228.db2.gz AQSXTDNPOLMNPU-CYBMUJFWSA-N 0 0 298.317 3.155 50 30 CGEARN N#CCN(Cc1ccccc1C(F)(F)F)C1CC1 ZINC000052045952 369463300 /nfs/dbraw/zinc/46/33/00/369463300.db2.gz YQGASRTUPOWCEA-UHFFFAOYSA-N 0 0 254.255 3.193 50 30 CGEARN OC1(C#CCN2CCCC[C@@H]2c2cccnc2)CCCCC1 ZINC000057315454 369534844 /nfs/dbraw/zinc/53/48/44/369534844.db2.gz LAPSZKYJGURCAU-GOSISDBHSA-N 0 0 298.430 3.307 50 30 biogenic CGEARN C=C(C)COc1ccc(C(=O)NCCCOC(C)C)cc1 ZINC000055370828 369516575 /nfs/dbraw/zinc/51/65/75/369516575.db2.gz HAJLABBYGFYTKJ-UHFFFAOYSA-N 0 0 291.391 3.186 50 30 CGEARN C=CCn1c(S[C@H](C)C=C)nc2sccc2c1=O ZINC000058044719 369552694 /nfs/dbraw/zinc/55/26/94/369552694.db2.gz JOEHCELDQJBUBH-SECBINFHSA-N 0 0 278.402 3.311 50 30 CGEARN C=C(C)C(=O)Nc1ccc(-n2cnc(Cl)c2Cl)nc1 ZINC000061720057 369605241 /nfs/dbraw/zinc/60/52/41/369605241.db2.gz BHCMVOFIFAHMCT-UHFFFAOYSA-N 0 0 297.145 3.089 50 30 CGEARN COc1ccc(CCC(=O)N[C@@](C)(C#N)CC(C)C)cc1 ZINC000069417222 369759139 /nfs/dbraw/zinc/75/91/39/369759139.db2.gz MSOCNBHGCNHIRK-QGZVFWFLSA-N 0 0 288.391 3.072 50 30 CGEARN N#Cc1ccc(NCc2ccc(N3CCCC3)nc2)c(F)c1 ZINC000069566479 369765360 /nfs/dbraw/zinc/76/53/60/369765360.db2.gz XJURWQZWBZECJN-UHFFFAOYSA-N 0 0 296.349 3.305 50 30 CGEARN C[C@H](C1CC1)N(CCC#N)C(=O)c1ccccc1Cl ZINC000069741232 369770045 /nfs/dbraw/zinc/77/00/45/369770045.db2.gz XCGPINPUMRIUME-LLVKDONJSA-N 0 0 276.767 3.494 50 30 CGEARN C=CCOc1ccc(-c2ncc[nH]2)c(OCC=C)c1 ZINC000067688832 369723767 /nfs/dbraw/zinc/72/37/67/369723767.db2.gz VUNVHWAPDYCUNX-UHFFFAOYSA-N 0 0 256.305 3.206 50 30 CGEARN COc1ccccc1C[C@@H]1CCCN1C[C@H](C#N)CCC#N ZINC000079031448 369959884 /nfs/dbraw/zinc/95/98/84/369959884.db2.gz UUUOJHWMNGLGBZ-RDJZCZTQSA-N 0 0 297.402 3.146 50 30 CGEARN N#Cc1cc([N+](=O)[O-])cnc1NCC1(c2ccccc2)CC1 ZINC000084525098 370013409 /nfs/dbraw/zinc/01/34/09/370013409.db2.gz OARVICHEQDQSJP-UHFFFAOYSA-N 0 0 294.314 3.005 50 30 CGEARN CC(C)(C)SCCCC(=O)N[C@](C)(C#N)C1CC1 ZINC000089694484 370046767 /nfs/dbraw/zinc/04/67/67/370046767.db2.gz PLOLYIFRSOQCBI-CQSZACIVSA-N 0 0 268.426 3.107 50 30 CGEARN N#Cc1csc(CNc2ccn(Cc3ccccc3)n2)c1 ZINC000089841058 370047359 /nfs/dbraw/zinc/04/73/59/370047359.db2.gz RVXGLCQYIQBFOR-UHFFFAOYSA-N 0 0 294.383 3.477 50 30 CGEARN CCc1nnc(Sc2nc(C)c(C)o2)c(C#N)c1CC ZINC000095411906 370185544 /nfs/dbraw/zinc/18/55/44/370185544.db2.gz CLBJXIXMAPCHTJ-UHFFFAOYSA-N 0 0 288.376 3.229 50 30 CGEARN COc1cc(/C=C\C(=O)c2cccnc2)cc(OC)c1OC ZINC000096449033 370211994 /nfs/dbraw/zinc/21/19/94/370211994.db2.gz BPKUGYQIPHCDJR-SREVYHEPSA-N 0 0 299.326 3.004 50 30 CGEARN Cc1ccn2c(/C=C\C(=O)c3cccc(C#N)c3)cnc2c1 ZINC000098056004 370261718 /nfs/dbraw/zinc/26/17/18/370261718.db2.gz VZYHMZGTCPPIPE-WAYWQWQTSA-N 0 0 287.322 3.411 50 30 CGEARN O/N=C/c1cccn1-c1ccc(Br)cc1 ZINC000100224451 370273841 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/nfs/dbraw/zinc/31/90/35/170319035.db2.gz SVQDZDGVHLYYSD-UHFFFAOYSA-N 0 0 298.298 3.412 50 30 CGEARN C[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000008168755 170322441 /nfs/dbraw/zinc/32/24/41/170322441.db2.gz OGLKBISLGPEOQW-ZDUSSCGKSA-N 0 0 264.328 3.092 50 30 CGEARN C[C@@H](C#N)Sc1nnc(NC2CCCCC2)s1 ZINC000008707487 170348161 /nfs/dbraw/zinc/34/81/61/170348161.db2.gz BHFBGANOMYSORQ-QMMMGPOBSA-N 0 0 268.411 3.287 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1csc(C)n1 ZINC000008718269 170349399 /nfs/dbraw/zinc/34/93/99/170349399.db2.gz KYMJXCGVXFWFPI-CQSZACIVSA-N 0 0 285.372 3.204 50 30 CGEARN C=C(C)CSc1nc(C)c(CCCC)c(=O)[nH]1 ZINC000008767759 170354845 /nfs/dbraw/zinc/35/48/45/170354845.db2.gz VHMZWUHTPBPBRP-UHFFFAOYSA-N 0 0 252.383 3.089 50 30 CGEARN N#Cc1ccsc1NC(=O)/C=C/c1ccccc1F ZINC000009447555 170376901 /nfs/dbraw/zinc/37/69/01/170376901.db2.gz XXYOUGFKORIRFW-AATRIKPKSA-N 0 0 272.304 3.411 50 30 CGEARN C=C(Cl)CSc1n[nH]c(-c2ccccc2F)n1 ZINC000009502052 170379490 /nfs/dbraw/zinc/37/94/90/170379490.db2.gz NYIXFDZTEPUXCD-UHFFFAOYSA-N 0 0 269.732 3.455 50 30 CGEARN C[C@@H](NC(=O)CCc1ccc(C#N)cc1)c1cccs1 ZINC000010708387 170410937 /nfs/dbraw/zinc/41/09/37/170410937.db2.gz XIDCWBVMOAFAQW-GFCCVEGCSA-N 0 0 284.384 3.430 50 30 CGEARN N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c1 ZINC000011034669 170414402 /nfs/dbraw/zinc/41/44/02/170414402.db2.gz OCQWFCLKIDHWJM-QGZVFWFLSA-N 0 0 289.338 3.287 50 30 CGEARN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000012338967 170476980 /nfs/dbraw/zinc/47/69/80/170476980.db2.gz FMNQGVMNCNMWBE-XFSBKJJWSA-N 0 0 297.266 3.220 50 30 CGEARN C=CCSc1nnc(NCc2ccco2)s1 ZINC000012767914 170508845 /nfs/dbraw/zinc/50/88/45/170508845.db2.gz QHFXFUUEFLYKQU-UHFFFAOYSA-N 0 0 253.352 3.021 50 30 CGEARN N#Cc1ccc(OCc2nc(-c3ccsc3)no2)cc1 ZINC000012785038 170510377 /nfs/dbraw/zinc/51/03/77/170510377.db2.gz CJVSFQKVFKUJGL-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN Cc1cccc(NC(=S)NCc2cccn2C)c1 ZINC000013879189 170606743 /nfs/dbraw/zinc/60/67/43/170606743.db2.gz UQKPZUVVNLJGPM-UHFFFAOYSA-N 0 0 259.378 3.231 50 30 CGEARN N#CCOC(=O)c1cn(Cc2ccccc2)c2ccccc12 ZINC000016402992 170696456 /nfs/dbraw/zinc/69/64/56/170696456.db2.gz VMDDTGGOCKVRMR-UHFFFAOYSA-N 0 0 290.322 3.370 50 30 CGEARN N#CCOc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1 ZINC000022650257 171395389 /nfs/dbraw/zinc/39/53/89/171395389.db2.gz OAWHAOIZZMXLFD-UHFFFAOYSA-N 0 0 288.253 3.119 50 30 CGEARN Cc1nnc(NC2CCCCCCC2)c(C#N)c1C ZINC000024052782 171431099 /nfs/dbraw/zinc/43/10/99/171431099.db2.gz SFJBAJOGBUQNQQ-UHFFFAOYSA-N 0 0 258.369 3.490 50 30 CGEARN COC(=O)c1ccc(CSc2ncccc2C#N)cc1 ZINC000030822762 171623966 /nfs/dbraw/zinc/62/39/66/171623966.db2.gz ZTWDLPGXXNZDNY-UHFFFAOYSA-N 0 0 284.340 3.032 50 30 CGEARN CN(Cc1ccc(Cl)s1)c1ncccc1C#N ZINC000032510051 171730386 /nfs/dbraw/zinc/73/03/86/171730386.db2.gz NOLZACAHHFBAMF-UHFFFAOYSA-N 0 0 263.753 3.305 50 30 CGEARN O=C(Cc1ccccc1Cl)NCC#Cc1ccccc1 ZINC000032899005 171758410 /nfs/dbraw/zinc/75/84/10/171758410.db2.gz 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0 0 271.147 3.415 50 30 CGEARN N#Cc1ccc(NC[C@H]2CCN(c3ccc(F)cc3)C2)nc1 ZINC000057151444 175589566 /nfs/dbraw/zinc/58/95/66/175589566.db2.gz FSBQDIVBTWCZDA-CQSZACIVSA-N 0 0 296.349 3.031 50 30 CGEARN CCN(C(=O)CNc1ccc(C#N)cc1)c1ccccc1 ZINC000057363986 175595010 /nfs/dbraw/zinc/59/50/10/175595010.db2.gz DTSSVGURGCACAW-UHFFFAOYSA-N 0 0 279.343 3.023 50 30 CGEARN COc1ccc(CCCNc2ccc(C#N)cn2)cc1OC ZINC000058151471 175608084 /nfs/dbraw/zinc/60/80/84/175608084.db2.gz BJEIMNCYRYNUJW-UHFFFAOYSA-N 0 0 297.358 3.015 50 30 CGEARN Cc1cc(C)cc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)c1 ZINC000071746794 176258972 /nfs/dbraw/zinc/25/89/72/176258972.db2.gz SULKOIOCYIIWKO-ZDUSSCGKSA-N 0 0 293.370 3.323 50 30 CGEARN C=CCn1ccnc1-c1cc(Cl)c(OC)c(OC)c1 ZINC000071751159 176259898 /nfs/dbraw/zinc/25/98/98/176259898.db2.gz HWVRFGOTXGIMEJ-UHFFFAOYSA-N 0 0 278.739 3.407 50 30 CGEARN Cn1c(SCCCC#N)nnc1-c1ccc(F)cc1 ZINC000078586132 177356683 /nfs/dbraw/zinc/35/66/83/177356683.db2.gz SXILIHVPJUMCBZ-UHFFFAOYSA-N 0 0 276.340 3.017 50 30 CGEARN CC(C)(C)n1cc(C#N)cc1NC(=O)CCc1ccco1 ZINC000078665284 177368227 /nfs/dbraw/zinc/36/82/27/177368227.db2.gz BQRKBRFRDIGKFQ-UHFFFAOYSA-N 0 0 285.347 3.279 50 30 CGEARN N#CC[C@@H]1CCCN1c1ncnc2sc3c(c21)CCCC3 ZINC000048346080 416449822 /nfs/dbraw/zinc/44/98/22/416449822.db2.gz ZIJZKYBOKUGGPW-NSHDSACASA-N 0 0 298.415 3.453 50 30 CGEARN C=C(C)CN(CC)C(=O)COc1ccc(Cl)cc1 ZINC000040158959 260137538 /nfs/dbraw/zinc/13/75/38/260137538.db2.gz WKQXXUZVRDLJCW-UHFFFAOYSA-N 0 0 267.756 3.143 50 30 CGEARN C[C@H]1CCC[C@](C#N)(NC(=O)Cc2ccc(F)cc2F)C1 ZINC000087368281 260406579 /nfs/dbraw/zinc/40/65/79/260406579.db2.gz PRCSAULHPPTWRQ-ZBEGNZNMSA-N 0 0 292.329 3.096 50 30 CGEARN C[C@H]1CCC[C@@](C#N)(NC(=O)Cc2ccccc2Cl)C1 ZINC000116814382 260683237 /nfs/dbraw/zinc/68/32/37/260683237.db2.gz MKXMAYAEGLJBKB-BLLLJJGKSA-N 0 0 290.794 3.471 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)NN=C(c1ccccc1)C2 ZINC000015554291 276099385 /nfs/dbraw/zinc/09/93/85/276099385.db2.gz REBKRPZPHKECSJ-UHFFFAOYSA-N 0 0 254.333 3.027 50 30 CGEARN CC1=C([Si](C)(C)C)C(=O)CN(C(=O)OC(C)(C)C)C1 ZINC000169794830 276177518 /nfs/dbraw/zinc/17/75/18/276177518.db2.gz PHGHTHPAFLKJEW-UHFFFAOYSA-N 0 0 283.444 3.000 50 30 CGEARN CCC(=O)Nc1sc2c(c1C#N)C[C@](C)(CC)OC2 ZINC000000477095 276204827 /nfs/dbraw/zinc/20/48/27/276204827.db2.gz CXCNCIAFSMZPMT-AWEZNQCLSA-N 0 0 278.377 3.210 50 30 CGEARN COC(=O)[C@H]1CCCC(=Cc2ccc(Cl)cc2)C1=O ZINC000051329887 277124350 /nfs/dbraw/zinc/12/43/50/277124350.db2.gz QSCHCEQTPXDQSD-STRFDMGBSA-N 0 0 278.735 3.266 50 30 CGEARN CC(C)(C)OC(=O)C#Cc1ccc(Br)cc1 ZINC000000345415 277173939 /nfs/dbraw/zinc/17/39/39/277173939.db2.gz ITBHNJHJDMGFNS-UHFFFAOYSA-N 0 0 281.149 3.142 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)CO2 ZINC000012740413 277942368 /nfs/dbraw/zinc/94/23/68/277942368.db2.gz UQFDUPYIRYWKNQ-XYOKQWHBSA-N 0 0 284.286 3.493 50 30 CGEARN C[C@H]1CC2=C(C[C@@H]1/C=N/NC(N)=S)C(C)(C)CCC2 ZINC000008828808 278328093 /nfs/dbraw/zinc/32/80/93/278328093.db2.gz PPGJRHGXTKDCPC-IOZWDWOISA-N 0 0 279.453 3.358 50 30 biogenic CGEARN CC1(CO)CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 ZINC000097097013 278464206 /nfs/dbraw/zinc/46/42/06/278464206.db2.gz RSXGCUWNVUAOFT-UHFFFAOYSA-N 0 0 298.308 3.176 50 30 CGEARN C[C@H]1CCCc2c1nc(N)c(C#N)c2-c1ccco1 ZINC000019095853 279694007 /nfs/dbraw/zinc/69/40/07/279694007.db2.gz PZPAMYIEFBQLAE-VIFPVBQESA-N 0 0 253.305 3.235 50 30 CGEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cccnc1 ZINC000018067484 280276506 /nfs/dbraw/zinc/27/65/06/280276506.db2.gz WFPQWUZDCOPHLE-MDWZMJQESA-N 0 0 299.330 3.112 50 30 CGEARN Cc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1 ZINC000000077308 280915567 /nfs/dbraw/zinc/91/55/67/280915567.db2.gz DECIRKJAMAOVMR-UHFFFAOYSA-N 0 0 263.296 3.370 50 30 biogenic CGEARN N#Cc1cccc(/C=C2/COc3ccccc3C2=O)c1 ZINC000096129694 294953474 /nfs/dbraw/zinc/95/34/74/294953474.db2.gz HTURVEXAMRIKLE-ZROIWOOFSA-N 0 0 261.280 3.217 50 30 CGEARN Cc1ccsc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000004195477 302305250 /nfs/dbraw/zinc/30/52/50/302305250.db2.gz TXVROFOGTPGVGW-SNVBAGLBSA-N 0 0 289.400 3.303 50 30 CGEARN C=C[C@@H]1CCN(C(=O)NCCCc2cccc(C)c2)C1 ZINC000534669720 328346603 /nfs/dbraw/zinc/34/66/03/328346603.db2.gz CCCAPUASQXNIIY-OAHLLOKOSA-N 0 0 272.392 3.145 50 30 CGEARN CCOc1ccc(-c2noc(C3(C#N)CCCCC3)n2)cn1 ZINC000390833410 328973734 /nfs/dbraw/zinc/97/37/34/328973734.db2.gz HCIWSVSNCVJKBU-UHFFFAOYSA-N 0 0 298.346 3.256 50 30 CGEARN CCCCC[C@H]1C(=NOC(C)=O)CC[C@@H]1CC(=O)OC ZINC000252679994 329529243 /nfs/dbraw/zinc/52/92/43/329529243.db2.gz UOKKDVAEKABFRY-CHWSQXEVSA-N 0 0 283.368 3.075 50 30 biogenic CGEARN N#C[C@@H](C(=O)C1CC1)c1cccc(C(F)(F)F)c1 ZINC000037347065 330380145 /nfs/dbraw/zinc/38/01/45/330380145.db2.gz VBVSJYOWNZHEDB-LLVKDONJSA-N 0 0 253.223 3.292 50 30 CGEARN C=CC(=O)NCc1cccnc1OCc1ccccc1 ZINC000328598175 518656103 /nfs/dbraw/zinc/65/61/03/518656103.db2.gz KSIUJDGWAICYOZ-UHFFFAOYSA-N 0 0 268.316 3.303 50 30 CGEARN C=CCN(Cc1cccs1)C(=O)c1cc(C(C)=O)c[nH]1 ZINC000032768824 518789782 /nfs/dbraw/zinc/78/97/82/518789782.db2.gz KUJHULSQFVRKFT-UHFFFAOYSA-N 0 0 288.372 3.107 50 30 CGEARN C=CCNC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C1CC1 ZINC000069698884 518902745 /nfs/dbraw/zinc/90/27/45/518902745.db2.gz CCBSGIUYNZYMSP-ZDUSSCGKSA-N 0 0 288.391 3.191 50 30 CGEARN C=CCSc1ncnc2c1cnn2-c1ccccc1 ZINC000004333709 519084048 /nfs/dbraw/zinc/08/40/48/519084048.db2.gz OGHRVQCTJHYICQ-UHFFFAOYSA-N 0 0 268.345 3.094 50 30 CGEARN C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1 ZINC000000615732 519139749 /nfs/dbraw/zinc/13/97/49/519139749.db2.gz XKDYZWOIADZAEZ-UHFFFAOYSA-N 0 0 285.343 3.117 50 30 CGEARN CCCCCCCC(=O)Nc1ccc(F)c(C(N)=O)c1 ZINC000102804776 519965601 /nfs/dbraw/zinc/96/56/01/519965601.db2.gz NOXPIEPYSCHHCT-UHFFFAOYSA-N 0 0 280.343 3.224 50 30 CGEARN Cc1ccc2[nH]c([C@H]3CCCN([C@@H](C)CC#N)C3)nc2c1 ZINC000097032962 534507969 /nfs/dbraw/zinc/50/79/69/534507969.db2.gz HMFAPOWGFKHVKF-KBPBESRZSA-N 0 0 282.391 3.353 50 30 CGEARN CC[C@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1 ZINC000069352001 523836484 /nfs/dbraw/zinc/83/64/84/523836484.db2.gz TUVQDIPGFWCODB-JOYOIKCWSA-N 0 0 295.180 3.176 50 30 CGEARN N#CCN1CCC[C@@H]1c1ccccc1C(F)(F)F ZINC000069537270 526472011 /nfs/dbraw/zinc/47/20/11/526472011.db2.gz LZCZLTVJZNGFPX-GFCCVEGCSA-N 0 0 254.255 3.366 50 30 CGEARN C=CCCC(=O)N1CCO[C@@H](CCCc2ccccc2)C1 ZINC000014974424 527070671 /nfs/dbraw/zinc/07/06/71/527070671.db2.gz SNXJVNQXXPDMMF-KRWDZBQOSA-N 0 0 287.403 3.203 50 30 CGEARN CCCCCCCNC(=O)CCC(=O)NCCC(C)C ZINC000098045148 528134175 /nfs/dbraw/zinc/13/41/75/528134175.db2.gz VGCGYCBYWDCNLH-UHFFFAOYSA-N 0 0 284.444 3.016 50 30 CGEARN CC(Nc1ccc2c(c1)C(=O)OC2)=C1C(=O)C=C(C)CC1=O ZINC000022590229 618241744 /nfs/dbraw/zinc/24/17/44/618241744.db2.gz DZDLDAHSTCLOBQ-VCHYOVAHSA-N 0 0 297.310 3.181 50 30 CGEARN CNc1ccc(/C=C2/Cc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000096766579 640836888 /nfs/dbraw/zinc/83/68/88/640836888.db2.gz OCQGYNPKRUUSFB-JYRVWZFOSA-N 0 0 294.310 3.459 50 30 CGEARN CC(=NNC(=S)NCc1ccccc1)c1ccccc1 ZINC000254440965 640911032 /nfs/dbraw/zinc/91/10/32/640911032.db2.gz NCVZOCOQNAWJGU-UHFFFAOYSA-N 0 0 283.400 3.075 50 30 CGEARN N#Cc1ccc(CON=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000254493177 640911948 /nfs/dbraw/zinc/91/19/48/640911948.db2.gz QEMWRHGIIJZGKL-UHFFFAOYSA-N 0 0 281.271 3.017 50 30 CGEARN COc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000254855536 640915973 /nfs/dbraw/zinc/91/59/73/640915973.db2.gz XWWCJTZGNJLCFB-UHFFFAOYSA-N 0 0 266.304 3.018 50 30 CGEARN Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])o3)c2cc1C ZINC000000431998 640924273 /nfs/dbraw/zinc/92/42/73/640924273.db2.gz SNJJEQAHOQSQCU-FRKPEAEDSA-N 0 0 284.275 3.037 50 30 CGEARN Cc1c[nH]c(C(=O)N(CC#Cc2ccccc2)C(C)(C)C)n1 ZINC000020995130 641045817 /nfs/dbraw/zinc/04/58/17/641045817.db2.gz BRBPAIPYEZUGLS-UHFFFAOYSA-N 0 0 295.386 3.011 50 30 CGEARN COc1cc(/C=C2/COc3ccccc3C2=O)ccc1O ZINC000083312899 798938284 /nfs/dbraw/zinc/93/82/84/798938284.db2.gz OPNJSGOXSMZPTM-WQLSENKSSA-N 0 0 282.295 3.060 50 30 CGEARN CC(C)(Oc1ccc(C#N)cc1)c1nc([C@H]2CCCO2)no1 ZINC000585133222 799678725 /nfs/dbraw/zinc/67/87/25/799678725.db2.gz BDDRMUBHUMYHGE-CYBMUJFWSA-N 0 0 299.330 3.107 50 30 CGEARN C#CCCC1(CCC(=O)NC[C@H]2CCCC(F)(F)C2)N=N1 ZINC000952881249 800687682 /nfs/dbraw/zinc/68/76/82/800687682.db2.gz LRKPOYMVNBJZPZ-LBPRGKRZSA-N 0 0 297.349 3.284 50 30 CGEARN C=C(C)COc1ccc(NC(=O)C[C@@H]2CCCOC2)cc1 ZINC000952961715 800688197 /nfs/dbraw/zinc/68/81/97/800688197.db2.gz YHHPUKNUFFJYEV-AWEZNQCLSA-N 0 0 289.375 3.397 50 30 CGEARN N#Cc1ccc(N)c(NCc2ccccc2OC(F)F)c1 ZINC001529596358 938073974 /nfs/dbraw/zinc/07/39/74/938073974.db2.gz ZSWAERDJJGBISS-UHFFFAOYSA-N 0 0 289.285 3.354 50 30 CGEARN Cc1ccc(C(=[NH2+])NOC(=O)CCC2CCCC2)cc1 ZINC000013520005 230371181 /nfs/dbraw/zinc/37/11/81/230371181.db2.gz YGTWKEGWPRNMJN-UHFFFAOYSA-N 0 0 274.364 3.129 50 30 CGEARN N#Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 ZINC000000143458 230365832 /nfs/dbraw/zinc/36/58/32/230365832.db2.gz HUDWXBXUBHMUIL-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN C[C@H](c1ccncc1)N(C)Cc1ccc(C#N)cc1F ZINC000095977278 185051497 /nfs/dbraw/zinc/05/14/97/185051497.db2.gz MGVCSQUTBDEOOY-GFCCVEGCSA-N 0 0 269.323 3.285 50 30 CGEARN CC(C)(C)[C@@H](C#N)OC(=O)c1ccccc1Cl ZINC000096013288 185065324 /nfs/dbraw/zinc/06/53/24/185065324.db2.gz QDJZCZPOPDCZSS-LLVKDONJSA-N 0 0 251.713 3.435 50 30 CGEARN COc1cccc(C(=O)/C=C/c2nc3ccccc3[nH]2)c1 ZINC000096096338 185096485 /nfs/dbraw/zinc/09/64/85/185096485.db2.gz CFXAGDYAAOJIDF-MDZDMXLPSA-N 0 0 278.311 3.468 50 30 CGEARN Cc1sc(NC(=O)/C=C\c2cccnc2)c(C#N)c1C ZINC000096988886 185148476 /nfs/dbraw/zinc/14/84/76/185148476.db2.gz GLRSPSQCPYRCPK-WAYWQWQTSA-N 0 0 283.356 3.284 50 30 CGEARN CN(c1ccccc1)C1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000096455313 530035699 /nfs/dbraw/zinc/03/56/99/530035699.db2.gz AHAJTAJYOFZMTC-MRXNPFEDSA-N 0 0 296.418 3.031 50 30 CGEARN C[C@H](O)c1cccc(OCCOc2cccc(C#N)c2)c1 ZINC000097082567 185524389 /nfs/dbraw/zinc/52/43/89/185524389.db2.gz SBGRPIWIMJEUFP-ZDUSSCGKSA-N 0 0 283.327 3.069 50 30 CGEARN Cc1ncc(C(=O)O[C@@H](C)c2cccc(C#N)c2)s1 ZINC000072271781 345408007 /nfs/dbraw/zinc/40/80/07/345408007.db2.gz DRDFBEOCJNNJOM-VIFPVBQESA-N 0 0 272.329 3.241 50 30 CGEARN O[C@H](c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000131299002 346063920 /nfs/dbraw/zinc/06/39/20/346063920.db2.gz OSMMFGZFDVPVAL-SSDOTTSWSA-N 0 0 262.124 3.440 50 30 CGEARN C[C@H](c1cccs1)[S@@](=O)CCC(C)(C)C#N ZINC000195567950 346273932 /nfs/dbraw/zinc/27/39/32/346273932.db2.gz LNUNKNWPFQITPZ-HWPZZCPQSA-N 0 0 255.408 3.498 50 30 CGEARN C=C(C)CNC(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1 ZINC000225418437 346304141 /nfs/dbraw/zinc/30/41/41/346304141.db2.gz AFGSYCUGVXCJMG-CYBMUJFWSA-N 0 0 296.374 3.080 50 30 CGEARN Cc1cc(C)c(S(=O)(=O)NN=C2CCCCC2)c(C)c1 ZINC000085477418 179079710 /nfs/dbraw/zinc/07/97/10/179079710.db2.gz ROHCZDIDKRQCNJ-UHFFFAOYSA-N 0 0 294.420 3.210 50 30 CGEARN C=C(Br)CCc1cccc(OC(C)=O)c1 ZINC000085650713 179110503 /nfs/dbraw/zinc/11/05/03/179110503.db2.gz RDANOAVMEDZEBD-UHFFFAOYSA-N 0 0 269.138 3.453 50 30 CGEARN ON=C(Cc1nc2ccccc2[nH]1)c1cccs1 ZINC000606355900 348176985 /nfs/dbraw/zinc/17/69/85/348176985.db2.gz RNXDQPRNNRNWSG-UHFFFAOYSA-N 0 0 257.318 3.045 50 30 CGEARN O=C1c2ncccc2CC/C1=C/c1cccc2c1OCO2 ZINC000606442402 348183051 /nfs/dbraw/zinc/18/30/51/348183051.db2.gz FFHDZHBBUMIYTQ-XFXZXTDPSA-N 0 0 279.295 3.023 50 30 CGEARN C=C(C)COCCNC(=O)Nc1ccc(C)cc1C ZINC000089614113 179830130 /nfs/dbraw/zinc/83/01/30/179830130.db2.gz YRWFPLWETRAINF-UHFFFAOYSA-N 0 0 262.353 3.018 50 30 CGEARN N#CC1(c2ccccc2)CCN(c2nnc(C3CC3)o2)CC1 ZINC000091255302 180114968 /nfs/dbraw/zinc/11/49/68/180114968.db2.gz UVQREZPNQUCTRE-UHFFFAOYSA-N 0 0 294.358 3.009 50 30 CGEARN C=CCC[C@H](O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2n1C ZINC000108323963 186211302 /nfs/dbraw/zinc/21/13/02/186211302.db2.gz BIQWFHOJLHJSAJ-WMLDXEAASA-N 0 0 299.418 3.037 50 30 CGEARN CC[C@]1(C)Oc2ccc(NC(=O)C(C)(C)C#N)cc2O1 ZINC000135268255 187813639 /nfs/dbraw/zinc/81/36/39/187813639.db2.gz YQRPRIIHXGTYAG-OAHLLOKOSA-N 0 0 274.320 3.072 50 30 CGEARN NC(=O)c1c(/N=C/c2ccccc2)sc2c1CCCC2 ZINC000000358181 283362917 /nfs/dbraw/zinc/36/29/17/283362917.db2.gz GTWNZTICDMXLRA-VCHYOVAHSA-N 0 0 284.384 3.476 50 30 CGEARN C=CCN(CCc1ccccc1)C(=O)c1cccc(N)c1 ZINC000178459188 189117994 /nfs/dbraw/zinc/11/79/94/189117994.db2.gz WNXOYWNVWFOWJA-UHFFFAOYSA-N 0 0 280.371 3.140 50 30 CGEARN COc1cccc(/C=C2\N=C(SC)SC2=O)c1 ZINC000000199409 368314164 /nfs/dbraw/zinc/31/41/64/368314164.db2.gz NYJHABRRPOANSB-YFHOEESVSA-N 0 0 265.359 3.029 50 30 CGEARN N#C[C@@H](CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000000042985 368275577 /nfs/dbraw/zinc/27/55/77/368275577.db2.gz YNWIUNXEJAHKRG-CYBMUJFWSA-N 0 0 297.285 3.435 50 30 CGEARN CCOc1cc(/C=N/c2ccc(C#N)cc2)ccc1O ZINC000000096132 368287882 /nfs/dbraw/zinc/28/78/82/368287882.db2.gz ANJIODMXAGZNNJ-WOJGMQOQSA-N 0 0 266.300 3.413 50 30 CGEARN CN(C)/C=C/C(=O)c1ccccc1C(=O)c1ccccc1 ZINC000000131789 368298090 /nfs/dbraw/zinc/29/80/90/368298090.db2.gz QURKJYMWQKKIGX-OUKQBFOZSA-N 0 0 279.339 3.176 50 30 CGEARN Cc1ccc([C@H]2O[C@@]23Cc2ccccc2C3=O)cc1 ZINC000000163785 368306279 /nfs/dbraw/zinc/30/62/79/368306279.db2.gz ZULDHUGNBSXZRW-IAGOWNOFSA-N 0 0 250.297 3.244 50 30 CGEARN C#Cc1cccc(NC(=O)NC(=O)c2ccccc2Cl)c1 ZINC000000167030 368307672 /nfs/dbraw/zinc/30/76/72/368307672.db2.gz TUCBFCKMWRPFRU-UHFFFAOYSA-N 0 0 298.729 3.283 50 30 CGEARN COc1ccc(C(=O)O/C=C/C(=O)c2ccccc2)cc1 ZINC000000174010 368309414 /nfs/dbraw/zinc/30/94/14/368309414.db2.gz KRFJGIQNGZSYBR-VAWYXSNFSA-N 0 0 282.295 3.249 50 30 CGEARN COc1cccc(/C=N/c2ccc(F)cc2F)c1O ZINC000000255172 368326016 /nfs/dbraw/zinc/32/60/16/368326016.db2.gz PZYKMXOROXCQFJ-CAOOACKPSA-N 0 0 263.243 3.430 50 30 CGEARN C=C[C@@]1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000000273494 368330310 /nfs/dbraw/zinc/33/03/10/368330310.db2.gz FSCWZHGZWWDELK-GFCCVEGCSA-N 0 0 286.114 3.421 50 30 in-vitro CGEARN N#Cc1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000000357892 368347467 /nfs/dbraw/zinc/34/74/67/368347467.db2.gz BXEDKKZSCYUVDZ-UHFFFAOYSA-N 0 0 253.330 3.367 50 30 CGEARN CC(=O)Nc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000000482362 368377983 /nfs/dbraw/zinc/37/79/83/368377983.db2.gz QKRYAWKEUJDMSH-UHFFFAOYSA-N 0 0 277.283 3.181 50 30 CGEARN N#CC1(C#N)[C@@H](C(=O)c2ccccc2)C12CCCCC2 ZINC000000494223 368379002 /nfs/dbraw/zinc/37/90/02/368379002.db2.gz STLJAOLJFIMQLK-HNNXBMFYSA-N 0 0 264.328 3.483 50 30 CGEARN COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC ZINC000000530086 368383711 /nfs/dbraw/zinc/38/37/11/368383711.db2.gz DIFTYWFUHVLWNQ-WOJGMQOQSA-N 0 0 295.342 3.244 50 30 CGEARN C=CCN(CC=C)C(=S)Nc1ccc(OC)cc1OC ZINC000000611490 368390791 /nfs/dbraw/zinc/39/07/91/368390791.db2.gz BLCDJVJMTBJQTO-UHFFFAOYSA-N 0 0 292.404 3.075 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccccc1F ZINC000001424267 368413059 /nfs/dbraw/zinc/41/30/59/368413059.db2.gz WCKOFZONACONLS-NSHDSACASA-N 0 0 288.318 3.499 50 30 CGEARN N#Cc1cnn2ccc(-c3cccc(C(F)(F)F)c3)nc12 ZINC000001390654 368408763 /nfs/dbraw/zinc/40/87/63/368408763.db2.gz DKGCCXNVCNVPGK-UHFFFAOYSA-N 0 0 288.232 3.287 50 30 CGEARN C=CC[C@@H](O)c1c(Cl)n(C)nc1-c1ccccc1 ZINC000001392065 368410226 /nfs/dbraw/zinc/41/02/26/368410226.db2.gz OLUVSIPIGCVJJY-LLVKDONJSA-N 0 0 262.740 3.350 50 30 CGEARN Cc1ccc(S(=O)(=O)OCC23C=CC(CC2)CC3)cc1 ZINC000002154430 368447794 /nfs/dbraw/zinc/44/77/94/368447794.db2.gz KQLLAMJUDQRXCG-UHFFFAOYSA-N 0 0 292.400 3.447 50 30 CGEARN N#CCOc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000002410917 368454723 /nfs/dbraw/zinc/45/47/23/368454723.db2.gz KSOCCUAPBXIMMH-ZROIWOOFSA-N 0 0 283.308 3.267 50 30 CGEARN N#CCCCC(=O)c1cccc(I)c1 ZINC000002392828 368454967 /nfs/dbraw/zinc/45/49/67/368454967.db2.gz MCFPGDNZAWKIMX-UHFFFAOYSA-N 0 0 299.111 3.168 50 30 CGEARN Cc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002506394 368456948 /nfs/dbraw/zinc/45/69/48/368456948.db2.gz HFGSUTOKMUIJDY-LICLKQGHSA-N 0 0 287.363 3.455 50 30 CGEARN C=CC[C@H](C(=O)NC)c1ccc(Cl)c(Cl)c1 ZINC000002518260 368460584 /nfs/dbraw/zinc/46/05/84/368460584.db2.gz YEJJORIZBUVWAE-VIFPVBQESA-N 0 0 258.148 3.399 50 30 CGEARN Cc1nn(-c2ccccc2)c2sc(C(=O)OCC#N)cc12 ZINC000003330306 368503158 /nfs/dbraw/zinc/50/31/58/368503158.db2.gz ZBKFCADHMFNZTR-UHFFFAOYSA-N 0 0 297.339 3.076 50 30 CGEARN N#Cc1ccsc1NC(=O)CSc1ccccc1F ZINC000003473354 368509128 /nfs/dbraw/zinc/50/91/28/368509128.db2.gz ZDIKHNAZBCHCTB-UHFFFAOYSA-N 0 0 292.360 3.490 50 30 CGEARN N#Cc1ccccc1OCc1nnc(-c2ccccc2)o1 ZINC000003618285 368516803 /nfs/dbraw/zinc/51/68/03/368516803.db2.gz OUCQBRLDIMPANY-UHFFFAOYSA-N 0 0 277.283 3.187 50 30 CGEARN CC/N=C1/S/C(=C/c2sccc2C)C(=O)N1CC ZINC000004593983 368552101 /nfs/dbraw/zinc/55/21/01/368552101.db2.gz CVEYKPVCEMYTOR-ZOBWXTBZSA-N 0 0 280.418 3.369 50 30 CGEARN C[C@@H](C#N)Sc1nnc([C@H](C)Oc2ccccc2F)o1 ZINC000004938051 368559979 /nfs/dbraw/zinc/55/99/79/368559979.db2.gz QRNZISFZRXXFEK-IUCAKERBSA-N 0 0 293.323 3.353 50 30 CGEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000004412960 368546239 /nfs/dbraw/zinc/54/62/39/368546239.db2.gz QIBUZINZLVBULK-PTNGSMBKSA-N 0 0 255.277 3.431 50 30 CGEARN C[C@@H](C#N)CSc1nnc(C2CC2)n1Cc1ccccc1 ZINC000009594350 368576342 /nfs/dbraw/zinc/57/63/42/368576342.db2.gz NXDSXKHVTRJUDR-LBPRGKRZSA-N 0 0 298.415 3.456 50 30 CGEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1ccccc1F)O2 ZINC000011865210 368598622 /nfs/dbraw/zinc/59/86/22/368598622.db2.gz JTICUOGTNKCNJV-ZSOIEALJSA-N 0 0 270.259 3.456 50 30 CGEARN Cc1ccc(C)c(NC(=O)COc2cccc(C#N)c2)c1 ZINC000012775834 368626454 /nfs/dbraw/zinc/62/64/54/368626454.db2.gz CRQWAPYHWOTDQH-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN N#Cc1cccnc1NC[C@H]1CCCc2ccccc21 ZINC000012900265 368633143 /nfs/dbraw/zinc/63/31/43/368633143.db2.gz ULSYQJKPPCKNIN-OAHLLOKOSA-N 0 0 263.344 3.485 50 30 CGEARN C#CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 ZINC000012985161 368638039 /nfs/dbraw/zinc/63/80/39/368638039.db2.gz JYOVFNXFOROWGB-KRWDZBQOSA-N 0 0 278.355 3.017 50 30 CGEARN O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Cl ZINC000013111214 368642190 /nfs/dbraw/zinc/64/21/90/368642190.db2.gz XSVAHGVGAOSTLN-CXUHLZMHSA-N 0 0 275.691 3.367 50 30 CGEARN C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1 ZINC000013111776 368642279 /nfs/dbraw/zinc/64/22/79/368642279.db2.gz CWLYHECOFXRVKJ-WJDWOHSUSA-N 0 0 274.345 3.127 50 30 CGEARN C/C(=N\O)C(C)(C)Nc1ccc(Br)cc1 ZINC000015923246 368704359 /nfs/dbraw/zinc/70/43/59/368704359.db2.gz FAQQORAEHCBLGB-RIYZIHGNSA-N 0 0 271.158 3.490 50 30 CGEARN Cc1ccccc1CN=Nc1nc2ccccc2[nH]1 ZINC000015962395 368706582 /nfs/dbraw/zinc/70/65/82/368706582.db2.gz XXFBWOQEDTYGCU-YBEGLDIGSA-N 0 0 250.305 3.317 50 30 CGEARN N#Cc1ccccc1OS(=O)(=O)c1ccc(Cl)s1 ZINC000016093738 368707363 /nfs/dbraw/zinc/70/73/63/368707363.db2.gz BXJPRNXPSDWKDR-UHFFFAOYSA-N 0 0 299.760 3.041 50 30 CGEARN CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000016161105 368708472 /nfs/dbraw/zinc/70/84/72/368708472.db2.gz JFFKQRYRPHICDB-WQLSENKSSA-N 0 0 298.254 3.171 50 30 CGEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(CCCC)C1 ZINC000014094753 368674332 /nfs/dbraw/zinc/67/43/32/368674332.db2.gz MYTGDJIXRWXFMW-AWEZNQCLSA-N 0 0 297.402 3.338 50 30 CGEARN Oc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1 ZINC000017819639 368735434 /nfs/dbraw/zinc/73/54/34/368735434.db2.gz OOUZVIROZSTRII-AUUUKSDWSA-N 0 0 267.328 3.125 50 30 biogenic CGEARN C=CCc1c(CCC)nc(S[C@@H](C)C=C)[nH]c1=O ZINC000018120385 368738459 /nfs/dbraw/zinc/73/84/59/368738459.db2.gz CKWHMVJSCONLKK-JTQLQIEISA-N 0 0 264.394 3.118 50 30 CGEARN C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1O ZINC000017147064 368728854 /nfs/dbraw/zinc/72/88/54/368728854.db2.gz HBWQABMAERJRHP-IWGRKNQJSA-N 0 0 296.370 3.416 50 30 CGEARN C=CCNc1nc2c(cnn2C)c(Nc2ccccc2C)n1 ZINC000017136021 368728992 /nfs/dbraw/zinc/72/89/92/368728992.db2.gz JNHOOEAINVEOQM-UHFFFAOYSA-N 0 0 294.362 3.013 50 30 CGEARN N#Cc1ccc(C(=O)NCCC2=CCCCC2)cc1 ZINC000017334975 368732119 /nfs/dbraw/zinc/73/21/19/368732119.db2.gz RGLRHAIEEMUKQC-UHFFFAOYSA-N 0 0 254.333 3.179 50 30 CGEARN N/C(COc1ccc(-c2ccccc2)cc1Cl)=N\O ZINC000019808482 368768289 /nfs/dbraw/zinc/76/82/89/368768289.db2.gz DSAQERBDDSZDCS-UHFFFAOYSA-N 0 0 276.723 3.132 50 30 CGEARN N#Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c1 ZINC000027867928 368876323 /nfs/dbraw/zinc/87/63/23/368876323.db2.gz MEZXRTJSQQINRB-QWHCGFSZSA-N 0 0 296.292 3.409 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1OC ZINC000031500693 368915198 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293.326 3.178 50 30 CGEARN Cc1ccc(CON=CC(=O)Nc2ccc(C)cc2)cc1 ZINC000254836835 377715083 /nfs/dbraw/zinc/71/50/83/377715083.db2.gz PFFXPUYQNGFGCM-UHFFFAOYSA-N 0 0 282.343 3.445 50 30 CGEARN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(C)o1 ZINC000254380501 377705856 /nfs/dbraw/zinc/70/58/56/377705856.db2.gz FXIHHVGINKNRKU-UHFFFAOYSA-N 0 0 254.293 3.300 50 30 CGEARN CC(=O)Nc1ccc(C=NOCc2ccccc2)cc1 ZINC000254439222 377706814 /nfs/dbraw/zinc/70/68/14/377706814.db2.gz NLZGGFVXYSBEMN-UHFFFAOYSA-N 0 0 268.316 3.196 50 30 CGEARN C[C@@H]1CCC(=CC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)C1 ZINC000254405504 377706940 /nfs/dbraw/zinc/70/69/40/377706940.db2.gz WEUOQMVWFIXGRO-YURTZEIPSA-N 0 0 279.343 3.486 50 30 CGEARN C=C1CC(C)(C(=O)NCC2(c3ccccc3)CC2)C1 ZINC000585131846 378398308 /nfs/dbraw/zinc/39/83/08/378398308.db2.gz HTTJWIKSIGOVAG-UHFFFAOYSA-N 0 0 255.361 3.191 50 30 CGEARN CC(C)c1nc(CCNc2ccc(C#N)nc2)cs1 ZINC000267380968 190325729 /nfs/dbraw/zinc/32/57/29/190325729.db2.gz LLZYSVVVPRVJBJ-UHFFFAOYSA-N 0 0 272.377 3.188 50 30 CGEARN Cc1cccc(OCC(=O)Nc2ccc(CC#N)cc2)c1 ZINC000000037210 169513049 /nfs/dbraw/zinc/51/30/49/169513049.db2.gz KYFZJSGAEMDLPD-UHFFFAOYSA-N 0 0 280.327 3.079 50 30 CGEARN C=CCN(C(=O)Cc1cnn(C)c1)c1ccccc1C(C)C ZINC000408514398 380014521 /nfs/dbraw/zinc/01/45/21/380014521.db2.gz ZYQPNYJERVRAGJ-UHFFFAOYSA-N 0 0 297.402 3.305 50 30 CGEARN CC(=O)Nc1ccc(C)cc1/N=C/c1ccc2c(c1)OCO2 ZINC000000067032 169524567 /nfs/dbraw/zinc/52/45/67/169524567.db2.gz WHALQPFPNXPESQ-GIJQJNRQSA-N 0 0 296.326 3.433 50 30 CGEARN O=C1CS/C(=N\c2ccccc2)N1c1ccccc1 ZINC000012625463 284831441 /nfs/dbraw/zinc/83/14/41/284831441.db2.gz RAVFWIXHMXTJQU-NXVVXOECSA-N 0 0 268.341 3.454 50 30 CGEARN CSc1ccc(/C=N/c2cccc(C(N)=O)c2)cc1 ZINC000000297154 169600455 /nfs/dbraw/zinc/60/04/55/169600455.db2.gz KMWHOKOEQSYKDS-LICLKQGHSA-N 0 0 270.357 3.258 50 30 CGEARN CCOC(=O)CSc1nc2c(C)cccc2cc1C#N ZINC000000421670 169636312 /nfs/dbraw/zinc/63/63/12/169636312.db2.gz XCLNPZLIOJGTHW-UHFFFAOYSA-N 0 0 286.356 3.070 50 30 CGEARN O=C(ON=C1C=CC(=O)C=C1)c1ccc2ccccc2c1 ZINC000000457779 169645893 /nfs/dbraw/zinc/64/58/93/169645893.db2.gz BHNSJKSLRSYRKD-UHFFFAOYSA-N 0 0 277.279 3.048 50 30 CGEARN CCOc1cccc(/C=C2\N=C(SC)SC2=O)c1 ZINC000000457893 169645957 /nfs/dbraw/zinc/64/59/57/169645957.db2.gz JPJAYOQRLIIMBN-FLIBITNWSA-N 0 0 279.386 3.419 50 30 CGEARN CC(C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000004040827 184530004 /nfs/dbraw/zinc/53/00/04/184530004.db2.gz CVVHDWRAKREGQR-VIFPVBQESA-N 0 0 262.378 3.339 50 30 CGEARN O=C1c2ccccc2S/C1=N/Nc1ccc([N+](=O)[O-])cc1 ZINC000004996733 285025397 /nfs/dbraw/zinc/02/53/97/285025397.db2.gz SHHBOMHDHWPYSZ-JQIJEIRASA-N 0 0 299.311 3.309 50 30 CGEARN Cc1cc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1C#N ZINC000000559408 291854168 /nfs/dbraw/zinc/85/41/68/291854168.db2.gz IEIIQUUFTAJFJN-UHFFFAOYSA-N 0 0 266.344 3.449 50 30 CGEARN CCCCCCC[C@@H]1C[C@@H](CSc2nc[nH]n2)OC1=O ZINC000002484364 260009447 /nfs/dbraw/zinc/00/94/47/260009447.db2.gz CKJSNISMHJMZGU-NEPJUHHUSA-N 0 0 297.424 3.189 50 30 CGEARN CC[C@H]1S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000006870746 260024036 /nfs/dbraw/zinc/02/40/36/260024036.db2.gz HPSHQKXHRSEHCD-SECBINFHSA-N 0 0 299.193 3.078 50 30 CGEARN C=C(C)Cn1c(=O)c2c([n-]c1=S)sc1c2CCC1 ZINC000000495783 391910357 /nfs/dbraw/zinc/91/03/57/391910357.db2.gz UTGFZUUKOKXBDT-UHFFFAOYSA-N 0 0 278.402 3.185 50 30 CGEARN Cc1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000002772425 391915183 /nfs/dbraw/zinc/91/51/83/391915183.db2.gz OHVVMHRVCVAEGP-UHFFFAOYSA-N 0 0 279.255 3.439 50 30 CGEARN Cc1ccc(SCC(=O)N[C@](C)(C#N)C2CC2)cc1C ZINC000007536349 391927327 /nfs/dbraw/zinc/92/73/27/391927327.db2.gz NTBULVWCFMHWAT-MRXNPFEDSA-N 0 0 288.416 3.204 50 30 CGEARN C/C(=N\OC(=O)C1CC1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000012350429 391930018 /nfs/dbraw/zinc/93/00/18/391930018.db2.gz MCMDYRMZRSWNBZ-JDEPJGEESA-N 0 0 261.296 3.258 50 30 CGEARN N#CCCN(Cc1cccnc1)C(=O)Nc1ccccc1 ZINC000037868585 391981756 /nfs/dbraw/zinc/98/17/56/391981756.db2.gz CVBLAWMQODBJNP-UHFFFAOYSA-N 0 0 280.331 3.029 50 30 CGEARN C=CCN(Cc1ccc(O)c(C)c1)Cc1ccccn1 ZINC000067674510 392159644 /nfs/dbraw/zinc/15/96/44/392159644.db2.gz ZOJAYMKUOZLDOD-UHFFFAOYSA-N 0 0 268.360 3.284 50 30 CGEARN C=CCN(Cc1ccc(SC)cc1)C(=O)[C@H]1CCCO1 ZINC000055167997 392096495 /nfs/dbraw/zinc/09/64/95/392096495.db2.gz OEYGDZIWCZKOEC-OAHLLOKOSA-N 0 0 291.416 3.102 50 30 CGEARN Cc1cc([C@H]2CCCN2c2ccc(C#N)cc2F)no1 ZINC000058294879 392113783 /nfs/dbraw/zinc/11/37/83/392113783.db2.gz GQYDHFQMVDBTKT-OAHLLOKOSA-N 0 0 271.295 3.335 50 30 CGEARN CCn1nc(C)c(/C=C2\Cc3c(cccc3F)C2=O)c1C ZINC000096403744 392249485 /nfs/dbraw/zinc/24/94/85/392249485.db2.gz GQTWYNIJJQABPF-XYOKQWHBSA-N 0 0 284.334 3.481 50 30 CGEARN N#Cc1ccc(C(F)(F)F)c(NCCCn2ccnc2)c1 ZINC000097163521 392261660 /nfs/dbraw/zinc/26/16/60/392261660.db2.gz LSYWVQCYFUHBNZ-UHFFFAOYSA-N 0 0 294.280 3.276 50 30 CGEARN CC(C)c1noc(CN(C)c2nc(C(C)C)ccc2C#N)n1 ZINC000670449462 543155737 /nfs/dbraw/zinc/15/57/37/543155737.db2.gz RIHZIDFYUGIYOR-UHFFFAOYSA-N 0 0 299.378 3.219 50 30 CGEARN Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)c1 ZINC000103503962 397649318 /nfs/dbraw/zinc/64/93/18/397649318.db2.gz NHTDUHBNKQTXMZ-HNNXBMFYSA-N 0 0 296.301 3.095 50 30 CGEARN Cc1ccc(S(=O)(=O)/C=C/C#C[Si](C)(C)C)cc1 ZINC000195796974 292169787 /nfs/dbraw/zinc/16/97/87/292169787.db2.gz KNLQCDDVDVXQNF-VZUCSPMQSA-N 0 0 278.449 3.163 50 30 CGEARN COc1cc(Br)cnc1C#C[Si](C)(C)C ZINC000169794058 286191692 /nfs/dbraw/zinc/19/16/92/286191692.db2.gz JLHCBUZCMGZUAK-UHFFFAOYSA-N 0 0 284.229 3.082 50 30 CGEARN Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)[C@@H](C)O2 ZINC000215941263 292334447 /nfs/dbraw/zinc/33/44/47/292334447.db2.gz GHNLKNWOERRCJQ-CYBMUJFWSA-N 0 0 292.338 3.181 50 30 CGEARN CSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 ZINC000001430830 286728853 /nfs/dbraw/zinc/72/88/53/286728853.db2.gz LNSXXKRXBUEEIY-LBPRGKRZSA-N 0 0 287.384 3.019 50 30 CGEARN CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(C#N)cc2)c1C ZINC000003556177 169896917 /nfs/dbraw/zinc/89/69/17/169896917.db2.gz HQRYGQAZECIPMI-UHFFFAOYSA-N 0 0 296.326 3.063 50 30 CGEARN N#Cc1cccc(C#N)c1/C=C\C(=O)c1ccccc1 ZINC000004566695 169984335 /nfs/dbraw/zinc/98/43/35/169984335.db2.gz CUPFTQFIERWZNJ-KTKRTIGZSA-N 0 0 258.280 3.326 50 30 CGEARN C=CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000004699227 170000835 /nfs/dbraw/zinc/00/08/35/170000835.db2.gz KDMSPACLTALJEC-QMMMGPOBSA-N 0 0 274.147 3.063 50 30 CGEARN CCCCC[C@H]1C/C(=N/OC(C)=O)C=C(C)[C@H]1C(=O)OC ZINC000004713511 170003362 /nfs/dbraw/zinc/00/33/62/170003362.db2.gz BBBXFXOZTZNUFA-NYYUYITQSA-N 0 0 295.379 3.241 50 30 CGEARN C[C@H]1CCCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000004800632 170019482 /nfs/dbraw/zinc/01/94/82/170019482.db2.gz SGQQNLWHULXZDP-DCMHDJSWSA-N 0 0 292.295 3.481 50 30 CGEARN COc1ccc(CN=Nc2nncc3ccccc32)cc1 ZINC000004837620 170027044 /nfs/dbraw/zinc/02/70/44/170027044.db2.gz YNCODRLFXWRMSN-LICLKQGHSA-N 0 0 278.315 3.084 50 30 CGEARN C=CCOc1ccc(C(=O)N2CCC(C)CC2)cc1 ZINC000004841778 170028305 /nfs/dbraw/zinc/02/83/05/170028305.db2.gz RDBGALXINHOIBA-UHFFFAOYSA-N 0 0 259.349 3.124 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ZINC000006056440 170172906 /nfs/dbraw/zinc/17/29/06/170172906.db2.gz CVGOFVLFLMTLSP-YYTLBARXSA-N 0 0 258.350 3.187 50 30 CGEARN COc1ccc(Cl)cc1-c1nc(S[C@@H](C)C#N)n[nH]1 ZINC000006463967 170202742 /nfs/dbraw/zinc/20/27/42/170202742.db2.gz JFIJKEHAFCFWQZ-ZETCQYMHSA-N 0 0 294.767 3.138 50 30 CGEARN Nc1ccccc1NC1=CC(=O)C[C@@H](c2ccco2)C1 ZINC000006492097 170205847 /nfs/dbraw/zinc/20/58/47/170205847.db2.gz WBOWSNNYOGJKHG-NSHDSACASA-N 0 0 268.316 3.304 50 30 CGEARN CCCN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C ZINC000006604135 170218554 /nfs/dbraw/zinc/21/85/54/170218554.db2.gz QQPCMWYMJGHQCQ-HNNXBMFYSA-N 0 0 272.348 3.026 50 30 CGEARN Cc1cc(C(=O)OCc2ccccc2C#N)c(C)o1 ZINC000007005380 170261856 /nfs/dbraw/zinc/26/18/56/170261856.db2.gz BXDKXDLCVIRIJG-UHFFFAOYSA-N 0 0 255.273 3.125 50 30 CGEARN C[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl ZINC000007046574 170263887 /nfs/dbraw/zinc/26/38/87/170263887.db2.gz SPHWTEVDESBSOE-QMMMGPOBSA-N 0 0 290.779 3.437 50 30 CGEARN Cc1ccc(NC(=O)CSc2ncccc2C#N)c(C)c1 ZINC000007051538 170264364 /nfs/dbraw/zinc/26/43/64/170264364.db2.gz NLMUWTKIJVIYAT-UHFFFAOYSA-N 0 0 297.383 3.301 50 30 CGEARN Cc1cc(C)cc(OCC(=O)OCc2ccccc2C#N)c1 ZINC000007183584 170269756 /nfs/dbraw/zinc/26/97/56/170269756.db2.gz KHWCSYXFQYOJPZ-UHFFFAOYSA-N 0 0 295.338 3.297 50 30 CGEARN N#Cc1ccc(OC(=O)CCc2ccsc2)cc1 ZINC000007210857 170271195 /nfs/dbraw/zinc/27/11/95/170271195.db2.gz IDTRPGDDWLAGJY-UHFFFAOYSA-N 0 0 257.314 3.158 50 30 CGEARN N#CC1(C(=O)Nc2ccc(OC(F)F)cc2)CCCC1 ZINC000007334427 170277868 /nfs/dbraw/zinc/27/78/68/170277868.db2.gz PRQBKDUNLHKTKA-UHFFFAOYSA-N 0 0 280.274 3.310 50 30 CGEARN CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000007352591 170279390 /nfs/dbraw/zinc/27/93/90/170279390.db2.gz KSMLADFCUIBWFO-RMKNXTFCSA-N 0 0 292.381 3.048 50 30 CGEARN C[C@@H](C#N)OC(=O)c1cc(Br)ccc1Cl ZINC000007814788 170304112 /nfs/dbraw/zinc/30/41/12/170304112.db2.gz OBWVARLIOXSEBT-LURJTMIESA-N 0 0 288.528 3.171 50 30 CGEARN COc1ccc(CN(C)c2cccc(F)c2C#N)cc1F ZINC000007903154 170306798 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/nfs/dbraw/zinc/33/65/15/171336515.db2.gz UDUZYWIGTCGCFH-UHFFFAOYSA-N 0 0 259.092 3.336 50 30 CGEARN CC[C@H](C)NC(=O)Nc1sc(C)c(C)c1C#N ZINC000024565820 171437008 /nfs/dbraw/zinc/43/70/08/171437008.db2.gz JTKAPEKZYIZJIA-ZETCQYMHSA-N 0 0 251.355 3.157 50 30 CGEARN COc1ccccc1C=C(C)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000033394289 171789025 /nfs/dbraw/zinc/78/90/25/171789025.db2.gz KRWOBNOVFYQQEE-BENRWUELSA-N 0 0 297.354 3.287 50 30 CGEARN C=CCOc1cccc(-c2nc(C(=O)NCC)cs2)c1 ZINC000034712706 171863601 /nfs/dbraw/zinc/86/36/01/171863601.db2.gz UTTIVIBCRMUHCZ-UHFFFAOYSA-N 0 0 288.372 3.125 50 30 CGEARN C[C@@H](C#N)OC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000035145975 172009941 /nfs/dbraw/zinc/00/99/41/172009941.db2.gz JHUXTFBNFSBLFJ-NHLYECAPSA-N 0 0 270.115 3.462 50 30 CGEARN Cn1cc(/C=C\C(=O)c2ccc3ccccc3c2)cn1 ZINC000035679573 172350231 /nfs/dbraw/zinc/35/02/31/172350231.db2.gz DNDWMDCFAXBBKL-TWGQIWQCSA-N 0 0 262.312 3.469 50 30 CGEARN N#CCSCC(=O)Nc1ccc(Cl)cc1Cl ZINC000036398029 172635027 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/nfs/dbraw/zinc/50/77/07/368507707.db2.gz ZMONZPSWSZTPFK-LBPRGKRZSA-N 0 0 268.316 3.163 50 30 CGEARN Clc1ccc(N=NCc2ccccc2Cl)nn1 ZINC000004154730 368534149 /nfs/dbraw/zinc/53/41/49/368534149.db2.gz MILDPVOGICPSCH-VGOFMYFVSA-N 0 0 267.119 3.229 50 30 CGEARN Cc1sc2ncnc(N=NCc3ccc(O)cc3)c2c1C ZINC000004679743 368556299 /nfs/dbraw/zinc/55/62/99/368556299.db2.gz MLFZDXGVWPRDOG-CNHKJKLMSA-N 0 0 298.371 3.460 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000005163007 368561981 /nfs/dbraw/zinc/56/19/81/368561981.db2.gz WBPCAUXVPYFAEE-NVNXTCNLSA-N 0 0 297.266 3.220 50 30 CGEARN CC(C)N(CCC#N)C(=O)Nc1ccccc1Cl ZINC000004325265 368543162 /nfs/dbraw/zinc/54/31/62/368543162.db2.gz FJAZTOXPGPBDJG-UHFFFAOYSA-N 0 0 265.744 3.496 50 30 CGEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004528850 368549367 /nfs/dbraw/zinc/54/93/67/368549367.db2.gz DGJRRYXJIRLUID-XNTDXEJSSA-N 0 0 271.276 3.049 50 30 CGEARN Cc1ccc(NC(=O)CCc2ccc(C#N)cc2)c(O)c1 ZINC000010784749 368586564 /nfs/dbraw/zinc/58/65/64/368586564.db2.gz VUZIZGDGTMIFSV-UHFFFAOYSA-N 0 0 280.327 3.144 50 30 CGEARN N#Cc1ccccc1/C=C/C(=O)N1CCc2sccc2C1 ZINC000010924664 368587325 /nfs/dbraw/zinc/58/73/25/368587325.db2.gz KFHVFLKZUGHQKT-AATRIKPKSA-N 0 0 294.379 3.218 50 30 CGEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1 ZINC000012350577 368608385 /nfs/dbraw/zinc/60/83/85/368608385.db2.gz KSHSYBSEZAKVGL-OVCLIPMQSA-N 0 0 280.736 3.378 50 30 in-vitro CGEARN N#CCOc1ccc(Br)cc1Br ZINC000012336410 368608635 /nfs/dbraw/zinc/60/86/35/368608635.db2.gz PXGQSEACKIAASW-UHFFFAOYSA-N 0 0 290.942 3.114 50 30 CGEARN Cc1cc(Oc2cccc(N)c2)nc(Cl)c1C#N ZINC000012446187 368614511 /nfs/dbraw/zinc/61/45/11/368614511.db2.gz SRJGRUXQEZLGDY-UHFFFAOYSA-N 0 0 259.696 3.290 50 30 CGEARN COC(=O)c1occc1/C=C/C(=O)c1ccc(F)c(F)c1 ZINC000012907608 368632655 /nfs/dbraw/zinc/63/26/55/368632655.db2.gz OADCSZYHYRIJIU-HWKANZROSA-N 0 0 292.237 3.241 50 30 CGEARN N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)C2CC2)c1 ZINC000012927679 368634154 /nfs/dbraw/zinc/63/41/54/368634154.db2.gz HXRTWIMOENXCBS-KRWDZBQOSA-N 0 0 276.339 3.439 50 30 CGEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000013403854 368653081 /nfs/dbraw/zinc/65/30/81/368653081.db2.gz WDZGGAFMGIOIQS-FLIBITNWSA-N 0 0 253.257 3.491 50 30 CGEARN CC(=O)C(=NNc1cccc(Cl)c1C)N1CCCCC1 ZINC000013562401 368657956 /nfs/dbraw/zinc/65/79/56/368657956.db2.gz NEQFYTYWNWDCOF-OBGWFSINSA-N 0 0 293.798 3.449 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(OC)c1 ZINC000017008958 368726145 /nfs/dbraw/zinc/72/61/45/368726145.db2.gz ZUQFGBMQBPDYSY-UXBLZVDNSA-N 0 0 283.327 3.182 50 30 CGEARN CCc1nc(C#N)c(N=NCc2ccc(Cl)cc2)o1 ZINC000015226418 368692209 /nfs/dbraw/zinc/69/22/09/368692209.db2.gz GSZAMGLXVBENDN-LZYBPNLTSA-N 0 0 274.711 3.208 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(Br)o2)c1 ZINC000015545296 368697538 /nfs/dbraw/zinc/69/75/38/368697538.db2.gz YRKBYGIFYGMMAH-UHFFFAOYSA-N 0 0 290.116 3.276 50 30 CGEARN COc1cccc(CN(C)Cc2ccccc2C#N)c1OC ZINC000016378365 368712766 /nfs/dbraw/zinc/71/27/66/368712766.db2.gz XQDRUWPGIXAOCY-UHFFFAOYSA-N 0 0 296.370 3.207 50 30 CGEARN COc1ccc(CC#N)cc1OCc1ccccc1 ZINC000016697003 368719546 /nfs/dbraw/zinc/71/95/46/368719546.db2.gz RGKGPOJTJAMAOF-UHFFFAOYSA-N 0 0 253.301 3.340 50 30 CGEARN C=CCc1cc(C(=O)NC2CCCC2)cc(OC)c1OC ZINC000014171136 368676093 /nfs/dbraw/zinc/67/60/93/368676093.db2.gz DRSLNSVVVAMNLJ-UHFFFAOYSA-N 0 0 289.375 3.105 50 30 CGEARN COc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1OC ZINC000015028919 368687875 /nfs/dbraw/zinc/68/78/75/368687875.db2.gz KQXJUJLNLANDTD-UHFFFAOYSA-N 0 0 296.326 3.022 50 30 CGEARN C[C@H](C#N)Sc1cc(C(=O)NC2CC2)c2ccccc2n1 ZINC000017275534 368729595 /nfs/dbraw/zinc/72/95/95/368729595.db2.gz ORSKSHYDODSGOW-SNVBAGLBSA-N 0 0 297.383 3.131 50 30 CGEARN COc1ccc(CCNC2(C#N)CCCCC2)cc1OC ZINC000019877961 368774327 /nfs/dbraw/zinc/77/43/27/368774327.db2.gz WCWQZLUHHJUUJM-UHFFFAOYSA-N 0 0 288.391 3.062 50 30 CGEARN COc1ccc(-c2cccc(C#N)c2)c(OC)c1OC ZINC000019228583 368745621 /nfs/dbraw/zinc/74/56/21/368745621.db2.gz PXNRNEBQYXVYGE-UHFFFAOYSA-N 0 0 269.300 3.251 50 30 CGEARN Cc1nc(NCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] ZINC000019315322 368748722 /nfs/dbraw/zinc/74/87/22/368748722.db2.gz QQPGCAJJWIFRTH-UHFFFAOYSA-N 0 0 282.303 3.090 50 30 CGEARN Cc1cc(OCc2cc(C#N)ccc2F)ccc1N ZINC000019402677 368751781 /nfs/dbraw/zinc/75/17/81/368751781.db2.gz BMILISMDYGOEKA-UHFFFAOYSA-N 0 0 256.280 3.167 50 30 CGEARN N#Cc1cccc(C(=O)Nc2cccc(-c3cc[nH]n3)c2)c1 ZINC000024883656 368837864 /nfs/dbraw/zinc/83/78/64/368837864.db2.gz QSCNAJDCZAKQNQ-UHFFFAOYSA-N 0 0 288.310 3.201 50 30 CGEARN N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)cc1 ZINC000025047975 368839293 /nfs/dbraw/zinc/83/92/93/368839293.db2.gz LGZJICIGCUEJLI-CHWSQXEVSA-N 0 0 296.292 3.409 50 30 CGEARN Cc1nc(C)c(C#N)c(SCc2ccccc2C#N)n1 ZINC000025052672 368840217 /nfs/dbraw/zinc/84/02/17/368840217.db2.gz RZQCVKROPZMAQN-UHFFFAOYSA-N 0 0 280.356 3.129 50 30 CGEARN CN(Cc1ccccc1C#N)Cc1ccccc1[N+](=O)[O-] ZINC000026348486 368858475 /nfs/dbraw/zinc/85/84/75/368858475.db2.gz LEJNWHDNYMQPPH-UHFFFAOYSA-N 0 0 281.315 3.098 50 30 CGEARN Cc1cc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)no1 ZINC000027888756 368876659 /nfs/dbraw/zinc/87/66/59/368876659.db2.gz FWDILVLFBZFPDG-INIZCTEOSA-N 0 0 285.322 3.331 50 30 CGEARN Cc1nnc(N[C@@H](C)CCc2ccccc2)c(C#N)c1C ZINC000029360472 368894492 /nfs/dbraw/zinc/89/44/92/368894492.db2.gz OFXVAXMJNJJGJF-LBPRGKRZSA-N 0 0 280.375 3.398 50 30 CGEARN Cc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C ZINC000029427175 368894944 /nfs/dbraw/zinc/89/49/44/368894944.db2.gz UHIGFCNPVWPLHC-UHFFFAOYSA-N 0 0 277.299 3.395 50 30 CGEARN N#Cc1ccc(COc2cccc(-c3nnco3)c2)cc1 ZINC000029751288 368898086 /nfs/dbraw/zinc/89/80/86/368898086.db2.gz SBEUESVCZYILHW-UHFFFAOYSA-N 0 0 277.283 3.187 50 30 CGEARN N#Cc1cccc(C#N)c1/C=C/C(=O)c1ccccc1 ZINC000025666192 368850538 /nfs/dbraw/zinc/85/05/38/368850538.db2.gz CUPFTQFIERWZNJ-MDZDMXLPSA-N 0 0 258.280 3.326 50 30 CGEARN CCn1c(C)c(C(C)=O)c2cc(OCC#N)ccc21 ZINC000034398459 368974009 /nfs/dbraw/zinc/97/40/09/368974009.db2.gz OCMMRGGRWFLTKW-UHFFFAOYSA-N 0 0 256.305 3.075 50 30 CGEARN Cc1ccsc1C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000032615109 368938222 /nfs/dbraw/zinc/93/82/22/368938222.db2.gz GSGCIDYWJCJQFH-UHFFFAOYSA-N 0 0 270.357 3.200 50 30 CGEARN Cc1cc(C)c(OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1 ZINC000032735983 368943038 /nfs/dbraw/zinc/94/30/38/368943038.db2.gz OYQIUAHWEZRLGQ-KRWDZBQOSA-N 0 0 288.391 3.045 50 30 CGEARN COC(=O)CSc1nc(-c2ccc(C)cc2)ccc1C#N ZINC000033011117 368956647 /nfs/dbraw/zinc/95/66/47/368956647.db2.gz VGWUBMNLTDYCNJ-UHFFFAOYSA-N 0 0 298.367 3.194 50 30 CGEARN COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1 ZINC000036559166 369022029 /nfs/dbraw/zinc/02/20/29/369022029.db2.gz LSUKIEXRBOVBJN-UHFFFAOYSA-N 0 0 289.294 3.298 50 30 CGEARN Cc1cc2occ(CC(=O)N(C)C[C@@H](C)C#N)c2cc1C ZINC000048332827 369342892 /nfs/dbraw/zinc/34/28/92/369342892.db2.gz NLLJWAADXFCPLF-NSHDSACASA-N 0 0 284.359 3.210 50 30 CGEARN CC[C@@H](NC(=O)C1(C#N)CCCC1)c1ccccc1 ZINC000050197524 369432297 /nfs/dbraw/zinc/43/22/97/369432297.db2.gz MMOZXWAOMVQDAR-CQSZACIVSA-N 0 0 256.349 3.338 50 30 CGEARN O=C(/C=C/c1cccc2c1OCCCO2)c1cccc(O)c1 ZINC000053105389 369478444 /nfs/dbraw/zinc/47/84/44/369478444.db2.gz GRKMRUPXUDODAN-CMDGGOBGSA-N 0 0 296.322 3.450 50 30 CGEARN Cc1c(C(=O)N(C)CCC#N)oc2c1c(C)ccc2C ZINC000058268468 369562300 /nfs/dbraw/zinc/56/23/00/369562300.db2.gz WQISGRCOUFMQQG-UHFFFAOYSA-N 0 0 270.332 3.344 50 30 CGEARN Cc1ccc(C#N)cc1NC(=O)NCCc1cccs1 ZINC000058453527 369568334 /nfs/dbraw/zinc/56/83/34/369568334.db2.gz RDVBSXWGGANFRK-UHFFFAOYSA-N 0 0 285.372 3.292 50 30 CGEARN COc1cc(-c2ccccc2C#N)cc(OC)c1OC ZINC000067434001 369718369 /nfs/dbraw/zinc/71/83/69/369718369.db2.gz CMXVHTJQAHYNGR-UHFFFAOYSA-N 0 0 269.300 3.251 50 30 CGEARN C[C@H](C#N)Sc1nnc(Cc2c(F)cccc2Cl)o1 ZINC000066257786 369691039 /nfs/dbraw/zinc/69/10/39/369691039.db2.gz BKMCRCJXHMKDCE-SSDOTTSWSA-N 0 0 297.742 3.457 50 30 CGEARN CCNC(=O)c1cccc(CNc2ccc(C#N)cc2F)c1 ZINC000069453881 369760490 /nfs/dbraw/zinc/76/04/90/369760490.db2.gz NENDIYYVDXZQKE-UHFFFAOYSA-N 0 0 297.333 3.059 50 30 CGEARN N#CC1(NC(=O)C[C@@H](c2ccccc2)C(F)(F)F)CCC1 ZINC000069521246 369763522 /nfs/dbraw/zinc/76/35/22/369763522.db2.gz JSGAFGYKTMLHPQ-LBPRGKRZSA-N 0 0 296.292 3.285 50 30 CGEARN C[C@@H](C#N)CNC(=O)c1ccccc1-c1ccccc1C#N ZINC000069704202 369768296 /nfs/dbraw/zinc/76/82/96/369768296.db2.gz GRINUEHHGPRWEQ-ZDUSSCGKSA-N 0 0 289.338 3.115 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C\c1ccccc1[N+](=O)[O-] ZINC000069895276 369774996 /nfs/dbraw/zinc/77/49/96/369774996.db2.gz GSYQUVBJQMZITD-DHZHZOJOSA-N 0 0 281.267 3.123 50 30 CGEARN C=CCNC(=O)N[C@H](CC)c1nc(C(F)(F)F)cs1 ZINC000073428906 369858781 /nfs/dbraw/zinc/85/87/81/369858781.db2.gz KUQLIZBCNPNSNI-SSDOTTSWSA-N 0 0 293.314 3.098 50 30 CGEARN N#Cc1ccc(N2CCC[C@@H]2COc2ccccc2)nc1 ZINC000079089791 369963489 /nfs/dbraw/zinc/96/34/89/369963489.db2.gz SXRBTMRNKSHGMV-OAHLLOKOSA-N 0 0 279.343 3.001 50 30 CGEARN CN(Cc1ccccc1C#N)[C@@H](CCO)c1ccccc1 ZINC000076089687 369931059 /nfs/dbraw/zinc/93/10/59/369931059.db2.gz KDIUIEDTLYHMKV-SFHVURJKSA-N 0 0 280.371 3.114 50 30 CGEARN COc1cccc(-c2nc(C#N)c(N3CCC[C@@H](C)C3)o2)c1 ZINC000096346368 370210426 /nfs/dbraw/zinc/21/04/26/370210426.db2.gz HMHMYXHRFKSGRF-GFCCVEGCSA-N 0 0 297.358 3.458 50 30 CGEARN Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NCC#N ZINC000097112147 370227537 /nfs/dbraw/zinc/22/75/37/370227537.db2.gz GKOISWQVYDVVDP-SECBINFHSA-N 0 0 275.352 3.432 50 30 CGEARN N#Cc1cc(NCC[C@H](O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000097144985 370230887 /nfs/dbraw/zinc/23/08/87/370230887.db2.gz UBWAPIXLCLMZHQ-INIZCTEOSA-N 0 0 297.314 3.002 50 30 CGEARN CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O ZINC000100428768 370278958 /nfs/dbraw/zinc/27/89/58/370278958.db2.gz UUZPTPLYIOCLBN-UHFFFAOYSA-N 0 0 289.355 3.198 50 30 CGEARN CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2C)c1C ZINC000100482833 370279930 /nfs/dbraw/zinc/27/99/30/370279930.db2.gz NGMVJZIRSIMVNW-CYVLTUHYSA-N 0 0 285.347 3.075 50 30 CGEARN NN=C1c2ccccc2-c2n[nH]c(C3CCCCC3)c21 ZINC000100683222 370281812 /nfs/dbraw/zinc/28/18/12/370281812.db2.gz DABCAENGONARIW-SDXDJHTJSA-N 0 0 266.348 3.149 50 30 CGEARN COc1cccc2c1CC[C@@H]2Nc1ccc(C#N)nc1 ZINC000163251843 372457245 /nfs/dbraw/zinc/45/72/45/372457245.db2.gz DUJRAALTJXQMTB-HNNXBMFYSA-N 0 0 265.316 3.061 50 30 CGEARN N#CC1(c2nc(CCc3ccccc3)no2)CCCC1 ZINC000177731247 373703744 /nfs/dbraw/zinc/70/37/44/373703744.db2.gz QYQNFTSVINHHPI-UHFFFAOYSA-N 0 0 267.332 3.190 50 30 CGEARN N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1ccco1)c1nc2ccccc2[nH]1 ZINC000084583238 541934003 /nfs/dbraw/zinc/93/40/03/541934003.db2.gz OEDQHAXEBYHUPH-QJPTWQEYSA-N 0 0 291.310 3.136 50 30 CGEARN COC(=O)[C@@H]1O[C@@]1(c1ccccc1)c1ccc(C)cc1C ZINC000091353040 291607470 /nfs/dbraw/zinc/60/74/70/291607470.db2.gz PKTDWCZEQBLOLA-WMZOPIPTSA-N 0 0 282.339 3.119 50 30 CGEARN C[C@H](Nc1cccc2c1OCO2)c1cccc(C#N)c1 ZINC000253417606 189991096 /nfs/dbraw/zinc/99/10/96/189991096.db2.gz KZTXVBYUDQKCBU-NSHDSACASA-N 0 0 266.300 3.460 50 30 CGEARN CCSCC[C@@H](C)N(C)C(=O)C1(C#N)CCCC1 ZINC000188919372 375290875 /nfs/dbraw/zinc/29/08/75/375290875.db2.gz CLMWRYGZSNNERA-GFCCVEGCSA-N 0 0 268.426 3.060 50 30 CGEARN C#CCCCCC(=O)Nc1ccc2sncc2c1 ZINC000191335210 375610981 /nfs/dbraw/zinc/61/09/81/375610981.db2.gz FUSPWMXUJQWDCA-UHFFFAOYSA-N 0 0 258.346 3.428 50 30 CGEARN CC1(C)CCC[C@@H]1Sc1nc(N)c(C#N)cc1C#N ZINC000225637877 376320120 /nfs/dbraw/zinc/32/01/20/376320120.db2.gz GJJZOGJWKQSRLZ-NSHDSACASA-N 0 0 272.377 3.078 50 30 CGEARN COc1ccccc1NN=C(C)c1ccc([N+](=O)[O-])o1 ZINC000252637305 377644375 /nfs/dbraw/zinc/64/43/75/377644375.db2.gz XRSNYFYPDMYUNU-UHFFFAOYSA-N 0 0 275.264 3.033 50 30 CGEARN C#C[C@@H](NC(=O)Nc1ccccc1CCC)C(C)C ZINC000253425272 377693373 /nfs/dbraw/zinc/69/33/73/377693373.db2.gz RPADOLWNJLMVQJ-CQSZACIVSA-N 0 0 258.365 3.418 50 30 CGEARN Cc1c(C=NO)c2ccccn2c1C(=O)c1ccc(F)cc1 ZINC000254841992 377715213 /nfs/dbraw/zinc/71/52/13/377715213.db2.gz ZBSFTGROEDEBPP-UHFFFAOYSA-N 0 0 296.301 3.426 50 30 CGEARN CC(=NNC(=S)Nc1cccnc1)c1ccc(C)c(C)c1 ZINC000254490309 377707506 /nfs/dbraw/zinc/70/75/06/377707506.db2.gz HLSVKZWWLQUHIE-UHFFFAOYSA-N 0 0 298.415 3.409 50 30 CGEARN CCCc1ccc(C(=O)Cn2c(C)c(C)nc2C#N)cc1 ZINC000585118393 378396687 /nfs/dbraw/zinc/39/66/87/378396687.db2.gz MUBHVTXDGFOJOA-UHFFFAOYSA-N 0 0 281.359 3.207 50 30 CGEARN N#Cc1cc(F)ccc1N1CCC(O)(c2ccccc2)CC1 ZINC000274262449 378799925 /nfs/dbraw/zinc/79/99/25/378799925.db2.gz NOXMZNPTFOTKKE-UHFFFAOYSA-N 0 0 296.345 3.185 50 30 CGEARN CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)NC(=O)N1 ZINC000000082069 169530057 /nfs/dbraw/zinc/53/00/57/169530057.db2.gz AXQTZQLONJUTAN-INIZCTEOSA-N 0 0 292.338 3.197 50 30 CGEARN C=CCN(CC=C)C(=O)c1c(C)onc1-c1ccccc1 ZINC000000318101 169606912 /nfs/dbraw/zinc/60/69/12/169606912.db2.gz SIEDHUALASZBBM-UHFFFAOYSA-N 0 0 282.343 3.464 50 30 CGEARN COc1ccc(Oc2nc(C)cc(C)c2C#N)cc1 ZINC000000469273 169649008 /nfs/dbraw/zinc/64/90/08/169649008.db2.gz DCDIKUIYZZDGPQ-UHFFFAOYSA-N 0 0 254.289 3.371 50 30 CGEARN COc1cc2c(cc1/C=C\C(=O)c1cccnc1)O[C@H](C)C2 ZINC000096814682 533152357 /nfs/dbraw/zinc/15/23/57/533152357.db2.gz JCLAIYXNVRXMPM-FOQNGQEVSA-N 0 0 295.338 3.310 50 30 CGEARN Cc1nc(CN(CCC#N)CCC(C)C)cs1 ZINC000072691309 256795529 /nfs/dbraw/zinc/79/55/29/256795529.db2.gz QIZAKSBBITZJJQ-UHFFFAOYSA-N 0 0 251.399 3.213 50 30 CGEARN Cc1cccc(NC(=O)Oc2ccc(C#N)cc2)c1 ZINC000000398179 391909112 /nfs/dbraw/zinc/90/91/12/391909112.db2.gz BQZLNAHXYPPCAZ-UHFFFAOYSA-N 0 0 252.273 3.478 50 30 CGEARN CN1CCc2c(C#N)c(/N=C/c3cccs3)sc2C1 ZINC000004815204 391921028 /nfs/dbraw/zinc/92/10/28/391921028.db2.gz RAZAUZOWWYYNJL-LZYBPNLTSA-N 0 0 287.413 3.420 50 30 CGEARN C=CCN(Cc1ccc2c(c1)OCCO2)Cc1ccccn1 ZINC000065463776 392145739 /nfs/dbraw/zinc/14/57/39/392145739.db2.gz PRSZDULSNLYVQW-UHFFFAOYSA-N 0 0 296.370 3.041 50 30 CGEARN C[C@@H](C#N)NC(=O)C(C)(C)c1cccc(C(F)(F)F)c1 ZINC000069452727 392174711 /nfs/dbraw/zinc/17/47/11/392174711.db2.gz JYGYFZCQXYVQDM-VIFPVBQESA-N 0 0 284.281 3.011 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)CCCOc1ccccc1Cl ZINC000069451941 392174795 /nfs/dbraw/zinc/17/47/95/392174795.db2.gz KDRCBRHMPXULFH-GFCCVEGCSA-N 0 0 294.782 3.117 50 30 CGEARN COc1cccc(NC(=O)N(CCC#N)Cc2ccco2)c1 ZINC000072285595 392206204 /nfs/dbraw/zinc/20/62/04/392206204.db2.gz GTYNMBGPBCLDMZ-UHFFFAOYSA-N 0 0 299.330 3.236 50 30 CGEARN N#Cc1c(Cl)nsc1N=NCc1ccccc1 ZINC000252621734 393124022 /nfs/dbraw/zinc/12/40/22/393124022.db2.gz NFTJRSAYSYEXQP-UHFFFAOYSA-N 0 0 262.725 3.114 50 30 CGEARN Cc1cc(O)ccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000003110105 134642641 /nfs/dbraw/zinc/64/26/41/134642641.db2.gz NYHVBZMJYXCLGX-UYRXBGFRSA-N 0 0 296.370 3.288 50 30 CGEARN Cc1ccc(NC(=O)[C@@H](C#N)C(=O)CCC(C)C)c(C)c1 ZINC000103504732 397649254 /nfs/dbraw/zinc/64/92/54/397649254.db2.gz IZTYRYKXHWMYHG-AWEZNQCLSA-N 0 0 286.375 3.387 50 30 CGEARN Cc1ncsc1C(=O)/C=C/c1cccc(C#N)c1 ZINC000044917493 397620952 /nfs/dbraw/zinc/62/09/52/397620952.db2.gz YAESYEVZYLINEI-AATRIKPKSA-N 0 0 254.314 3.219 50 30 CGEARN O[C@]1(C#Cc2ccccc2)c2ccccc2-c2ncccc21 ZINC000000975233 296587622 /nfs/dbraw/zinc/58/76/22/296587622.db2.gz WYCCHIOXHACMCQ-HXUWFJFHSA-N 0 0 283.330 3.350 50 30 CGEARN C[C@@H]1OCC[C@@H]1SCc1ccc(F)c(C#N)c1 ZINC000095974124 287123631 /nfs/dbraw/zinc/12/36/31/287123631.db2.gz PYAKJISGIQYFTN-ZANVPECISA-N 0 0 251.326 3.108 50 30 CGEARN N#Cc1ccsc1NC(=O)Nc1ccc(F)cc1 ZINC000002654197 169818810 /nfs/dbraw/zinc/81/88/10/169818810.db2.gz JHXDSMFCFLQHOA-UHFFFAOYSA-N 0 0 261.281 3.403 50 30 CGEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C ZINC000003016458 169849804 /nfs/dbraw/zinc/84/98/04/169849804.db2.gz LFHLBTPPLHEZBM-XCODYQFDSA-N 0 0 288.174 3.405 50 30 CGEARN C=CCNc1nc(SC)nc2c1cnn2-c1ccccc1 ZINC000004013775 169929660 /nfs/dbraw/zinc/92/96/60/169929660.db2.gz BXUFXWVABMQPFJ-UHFFFAOYSA-N 0 0 297.387 3.135 50 30 CGEARN C#CCn1c2ccccc2nc1COc1cccc(OC)c1 ZINC000004385628 169963707 /nfs/dbraw/zinc/96/37/07/169963707.db2.gz WFFVSLQTVUQCMP-UHFFFAOYSA-N 0 0 292.338 3.257 50 30 CGEARN C=CCc1c(C)nc(C)nc1N=NCc1ccccc1 ZINC000004729540 170007004 /nfs/dbraw/zinc/00/70/04/170007004.db2.gz ASSASDBLZSHMRR-GZTJUZNOSA-N 0 0 266.348 3.268 50 30 CGEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCC)CC1=O ZINC000004810047 170020786 /nfs/dbraw/zinc/02/07/86/170020786.db2.gz HDYJRLBIFGKNIA-CQSZACIVSA-N 0 0 297.402 3.338 50 30 CGEARN C=CCOc1cccc(C(=O)NCc2ccccc2)c1 ZINC000004842320 170028244 /nfs/dbraw/zinc/02/82/44/170028244.db2.gz IONASNYVCRRXFH-UHFFFAOYSA-N 0 0 267.328 3.181 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000004844651 170029376 /nfs/dbraw/zinc/02/93/76/170029376.db2.gz BJVBIPGXQAUWBA-DAFODLJHSA-N 0 0 296.278 3.040 50 30 in-vitro CGEARN Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004850542 170030337 /nfs/dbraw/zinc/03/03/37/170030337.db2.gz FUJMZRQIVULBAY-ZDUSSCGKSA-N 0 0 283.371 3.242 50 30 CGEARN CCOc1ccccc1NC(=O)c1ccc(C#N)cc1F ZINC000004867299 170033259 /nfs/dbraw/zinc/03/32/59/170033259.db2.gz QRBRWZFEBPMDQA-UHFFFAOYSA-N 0 0 284.290 3.348 50 30 CGEARN CCOC(=O)c1cccc(/N=C\c2ccccc2O)c1 ZINC000005111066 170067015 /nfs/dbraw/zinc/06/70/15/170067015.db2.gz NKZZZSBKNHXNBL-BOPFTXTBSA-N 0 0 269.300 3.320 50 30 CGEARN Cc1ncc(CO)c(/C=N/c2cccc(Cl)c2C)c1O ZINC000005110560 170067320 /nfs/dbraw/zinc/06/73/20/170067320.db2.gz HYZXPWCELBPLIE-CNHKJKLMSA-N 0 0 290.750 3.300 50 30 CGEARN CSc1nnc(SCc2ccccc2C#N)s1 ZINC000005230800 170078129 /nfs/dbraw/zinc/07/81/29/170078129.db2.gz HCEWNTCFESMESR-UHFFFAOYSA-N 0 0 279.415 3.424 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(O)c1 ZINC000005379129 170091610 /nfs/dbraw/zinc/09/16/10/170091610.db2.gz IFNPZQMCRBTZBP-OQLLNIDSSA-N 0 0 256.261 3.359 50 30 CGEARN N#CCC(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000005681807 170128096 /nfs/dbraw/zinc/12/80/96/170128096.db2.gz WXJANFDJSGONRH-UHFFFAOYSA-N 0 0 278.355 3.238 50 30 CGEARN CNc1ccccc(C(=O)/C=C/c2ccc(C)cc2)c1=O ZINC000005750667 170137071 /nfs/dbraw/zinc/13/70/71/170137071.db2.gz AETSENVMDRSIAI-VAWYXSNFSA-N 0 0 279.339 3.293 50 30 CGEARN O=C1c2ccccc2S/C1=N/Nc1cccc([N+](=O)[O-])c1 ZINC000005770851 170139077 /nfs/dbraw/zinc/13/90/77/170139077.db2.gz KGASSPDPTYAZJA-JQIJEIRASA-N 0 0 299.311 3.309 50 30 CGEARN C=CCNC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1 ZINC000005943375 170159819 /nfs/dbraw/zinc/15/98/19/170159819.db2.gz LFTQVSAWJGKCQG-UHFFFAOYSA-N 0 0 297.383 3.218 50 30 CGEARN COc1ccc(CNc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000006027273 170169940 /nfs/dbraw/zinc/16/99/40/170169940.db2.gz HARPKXHGRUHXFY-UHFFFAOYSA-N 0 0 283.287 3.087 50 30 CGEARN C=C(C)CNC(=S)Nc1cc(Cl)c(N)c(Cl)c1 ZINC000006330291 170192372 /nfs/dbraw/zinc/19/23/72/170192372.db2.gz YLYJBZZEFKXMMY-UHFFFAOYSA-N 0 0 290.219 3.438 50 30 CGEARN O=C(/C=C/c1cccnc1)c1cccc(N2CCCC2=O)c1 ZINC000007350066 170278769 /nfs/dbraw/zinc/27/87/69/170278769.db2.gz AQUFGOUMLAWOSE-CMDGGOBGSA-N 0 0 292.338 3.105 50 30 CGEARN CN(C)c1ccc(CNc2cccc(F)c2C#N)cc1 ZINC000007366208 170279134 /nfs/dbraw/zinc/27/91/34/170279134.db2.gz ASDSKDKPQOTFCB-UHFFFAOYSA-N 0 0 269.323 3.375 50 30 CGEARN COc1ccccc1/C=N/n1cc(-c2ccccc2)nc1N ZINC000007674874 170297285 /nfs/dbraw/zinc/29/72/85/170297285.db2.gz XELCCCWBUUMWSJ-YBFXNURJSA-N 0 0 292.342 3.023 50 30 CGEARN N#CCc1ccc(OC(=O)c2ccc(F)cc2F)cc1 ZINC000007689685 170297822 /nfs/dbraw/zinc/29/78/22/170297822.db2.gz CRTMUYACPXHADF-UHFFFAOYSA-N 0 0 273.238 3.250 50 30 CGEARN Cc1cccc(NCC(=O)Nc2cccc(C#N)c2)c1C ZINC000007776986 170301828 /nfs/dbraw/zinc/30/18/28/170301828.db2.gz SMZHVDDUULIOGT-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN C=CCNc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000007843412 170304494 /nfs/dbraw/zinc/30/44/94/170304494.db2.gz YFLCIZLWIAKXDI-UHFFFAOYSA-N 0 0 274.345 3.179 50 30 CGEARN N#Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 ZINC000007885930 170305901 /nfs/dbraw/zinc/30/59/01/170305901.db2.gz WDELPEBMVKTEPG-QGZVFWFLSA-N 0 0 289.338 3.287 50 30 CGEARN O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(O)cc1 ZINC000007904128 170306794 /nfs/dbraw/zinc/30/67/94/170306794.db2.gz CHENZBJCTMLFGG-IZZDOVSWSA-N 0 0 290.322 3.474 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1F ZINC000007909525 170307254 /nfs/dbraw/zinc/30/72/54/170307254.db2.gz VGOKWYYOPQPBAV-FNORWQNLSA-N 0 0 272.275 3.436 50 30 CGEARN N#CC1(NC(=O)CSc2ccc(F)cc2F)CCCC1 ZINC000007921411 170307951 /nfs/dbraw/zinc/30/79/51/170307951.db2.gz HXKPWMBABSLQOG-UHFFFAOYSA-N 0 0 296.342 3.009 50 30 CGEARN CC(=O)c1sc(N=NCc2ccc(C)cc2)nc1C ZINC000008684363 170345343 /nfs/dbraw/zinc/34/53/43/170345343.db2.gz QQZDCLCEKRBMOS-OVCLIPMQSA-N 0 0 273.361 3.409 50 30 CGEARN COc1ccc(NC(=O)/C=C/c2ccccc2C#N)cc1 ZINC000009154599 170364900 /nfs/dbraw/zinc/36/49/00/170364900.db2.gz ADCVUPNZMLESNZ-IZZDOVSWSA-N 0 0 278.311 3.219 50 30 CGEARN CC(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000009184442 170365620 /nfs/dbraw/zinc/36/56/20/170365620.db2.gz YEOLZRYAODYWNP-ZSOIEALJSA-N 0 0 286.308 3.290 50 30 CGEARN CCCCCC(N=Nc1nc(C)nc(N)n1)c1ccccc1 ZINC000018192051 170747213 /nfs/dbraw/zinc/74/72/13/170747213.db2.gz YNYKMUZHFVIHCS-STZFKDTASA-N 0 0 298.394 3.159 50 30 CGEARN Cc1ccc(CN2CCN(/N=C\c3cccs3)CC2)cc1 ZINC000019594617 170829417 /nfs/dbraw/zinc/82/94/17/170829417.db2.gz KTICDNVNKNXAPN-AQTBWJFISA-N 0 0 299.443 3.208 50 30 CGEARN N#Cc1c(N)nc(-c2cccnc2)cc1-c1cccs1 ZINC000020289088 171133633 /nfs/dbraw/zinc/13/36/33/171133633.db2.gz XLCPNRLDDFGYOX-UHFFFAOYSA-N 0 0 278.340 3.326 50 30 CGEARN CC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000025106873 171449103 /nfs/dbraw/zinc/44/91/03/171449103.db2.gz OAKXDYAQIFEGNL-UHFFFAOYSA-N 0 0 282.255 3.461 50 30 CGEARN CCCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000031104561 171630906 /nfs/dbraw/zinc/63/09/06/171630906.db2.gz NQBRJRZIQTTWRM-CYBMUJFWSA-N 0 0 273.380 3.499 50 30 CGEARN COc1cc(F)ccc1C(=O)/C=C1\C(=O)Nc2ccccc21 ZINC000032646572 171741749 /nfs/dbraw/zinc/74/17/49/171741749.db2.gz KIWFPIJEWZCEMW-LCYFTJDESA-N 0 0 297.285 3.053 50 30 CGEARN C=CCc1ccc(NC(=O)C(C)(C)C)c(Cl)n1 ZINC000035270461 172092520 /nfs/dbraw/zinc/09/25/20/172092520.db2.gz MCARBAQGMMBQKC-UHFFFAOYSA-N 0 0 252.745 3.448 50 30 CGEARN N#CCC(=O)c1c[nH]c2cc(Br)ccc21 ZINC000035605868 172292569 /nfs/dbraw/zinc/29/25/69/172292569.db2.gz ZESUTWLLHSUQED-UHFFFAOYSA-N 0 0 263.094 3.027 50 30 CGEARN C=CCNC(=O)Nc1nc2cc(C)c(C)cc2s1 ZINC000038671454 174151299 /nfs/dbraw/zinc/15/12/99/174151299.db2.gz AORUTNBFEICGLL-UHFFFAOYSA-N 0 0 261.350 3.221 50 30 CGEARN CN(Cc1ccsc1)C(=O)Nc1ccc(C#N)cc1 ZINC000040067652 174186269 /nfs/dbraw/zinc/18/62/69/174186269.db2.gz DKKCAMKFBLKSDY-UHFFFAOYSA-N 0 0 271.345 3.284 50 30 CGEARN N#Cc1ccc(NC(=O)N(Cc2ccccn2)C2CC2)cc1 ZINC000040067655 174186503 /nfs/dbraw/zinc/18/65/03/174186503.db2.gz ZKGSDRYYOSYZPI-UHFFFAOYSA-N 0 0 292.342 3.150 50 30 CGEARN CN(C)c1ccc(/C=C/C(=O)c2cccc(N)c2)cc1 ZINC000040321598 174234528 /nfs/dbraw/zinc/23/45/28/174234528.db2.gz RNPQOWPXHZAYGS-DHZHZOJOSA-N 0 0 266.344 3.231 50 30 CGEARN C[C@H](Cc1nnc(SCC#N)o1)c1ccccc1 ZINC000040457016 174267536 /nfs/dbraw/zinc/26/75/36/174267536.db2.gz LKXBBXRNKRTFIC-SNVBAGLBSA-N 0 0 259.334 3.031 50 30 CGEARN O=C1C=C(Nc2ccc([N+](=O)[O-])cc2Cl)CCC1 ZINC000040488503 174290412 /nfs/dbraw/zinc/29/04/12/174290412.db2.gz NBQMFAJZHOFNHM-UHFFFAOYSA-N 0 0 266.684 3.297 50 30 CGEARN N#Cc1ccc(NC(=O)NCc2ccco2)cc1Cl ZINC000040526456 174314167 /nfs/dbraw/zinc/31/41/67/174314167.db2.gz XFFDXBZJJLAMGN-UHFFFAOYSA-N 0 0 275.695 3.126 50 30 CGEARN O=[N+]([O-])c1ccc(/C=N/c2cccnc2Cl)cc1 ZINC000043769342 175105193 /nfs/dbraw/zinc/10/51/93/175105193.db2.gz TZYRBGOSRXLARY-OVCLIPMQSA-N 0 0 261.668 3.394 50 30 CGEARN CCCOc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 ZINC000046179886 175394009 /nfs/dbraw/zinc/39/40/09/175394009.db2.gz FZDYENNMJPQPHZ-UHFFFAOYSA-N 0 0 294.354 3.277 50 30 CGEARN C[C@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc(C#N)cc1 ZINC000046530438 175397744 /nfs/dbraw/zinc/39/77/44/175397744.db2.gz CGOAOGOXVLTRCQ-GFCCVEGCSA-N 0 0 298.390 3.432 50 30 CGEARN CC(C)Oc1cccc(/C=C/C(=O)c2cnn(C)c2)c1 ZINC000049372100 175474709 /nfs/dbraw/zinc/47/47/09/175474709.db2.gz XYWOYCUESCNGPL-BQYQJAHWSA-N 0 0 270.332 3.103 50 30 CGEARN C=CCN(Cc1ccccc1OC)C(=O)c1ccoc1C ZINC000055053442 175567592 /nfs/dbraw/zinc/56/75/92/175567592.db2.gz GVUPAXMITZECKO-UHFFFAOYSA-N 0 0 285.343 3.425 50 30 CGEARN N#Cc1cccc(/C=C2\CCc3cc(O)ccc3C2=O)c1 ZINC000060340103 175637261 /nfs/dbraw/zinc/63/72/61/175637261.db2.gz RUVVMEKERJDHRL-OQLLNIDSSA-N 0 0 275.307 3.476 50 30 CGEARN CCc1[nH]c2c(cc(C)cc2CNC(=O)C2(C#N)CC2)c1C ZINC000071419103 176160412 /nfs/dbraw/zinc/16/04/12/176160412.db2.gz NLNQNWZAHKEWRL-UHFFFAOYSA-N 0 0 295.386 3.267 50 30 CGEARN C[C@@](O)(CNc1ccc(C#N)cc1F)c1cccs1 ZINC000072292442 176362379 /nfs/dbraw/zinc/36/23/79/176362379.db2.gz NVXCNLQXAYLPQE-CQSZACIVSA-N 0 0 276.336 3.078 50 30 CGEARN N#CCCn1cnc2scc(-c3ccccc3)c2c1=O ZINC000007313349 260026600 /nfs/dbraw/zinc/02/66/00/260026600.db2.gz NMLUTHZZLYJSHF-UHFFFAOYSA-N 0 0 281.340 3.039 50 30 CGEARN CC(=O)NCc1ccc(C(=O)/C=C/c2ccsc2)s1 ZINC000009218528 260035580 /nfs/dbraw/zinc/03/55/80/260035580.db2.gz UBOYUPNAFUMZSI-DUXPYHPUSA-N 0 0 291.397 3.342 50 30 CGEARN Cc1cc(C(=O)N(CCC#N)CC2CC2)c(C)n1C(C)C ZINC000069700540 260262532 /nfs/dbraw/zinc/26/25/32/260262532.db2.gz DUFIJJHUAWOTJW-UHFFFAOYSA-N 0 0 287.407 3.452 50 30 CGEARN CC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@@H]1C=O ZINC000072481752 260276520 /nfs/dbraw/zinc/27/65/20/260276520.db2.gz LLWDJVHCIKCLMB-VXGBXAGGSA-N 0 0 255.358 3.049 50 30 CGEARN Cc1nc(C(=O)Nc2nc(CC(C)(C)C)cs2)c[nH]1 ZINC000330689460 264004043 /nfs/dbraw/zinc/00/40/43/264004043.db2.gz XWYCUIGBAMRGEO-UHFFFAOYSA-N 0 0 278.381 3.400 50 30 CGEARN C/C(NC(=O)/C=C/c1ccccc1)=C1/C(=O)C[C@H]2[C@@H]1C2(C)C ZINC000000442136 275730647 /nfs/dbraw/zinc/73/06/47/275730647.db2.gz NCSNEZMBFGPRKD-ARKRILCPSA-N 0 0 295.382 3.335 50 30 biogenic CGEARN CNc1nc(C)c(Br)c(C(F)(F)F)c1C#N ZINC000040566618 277045323 /nfs/dbraw/zinc/04/53/23/277045323.db2.gz VNCYUYFAHHYDTD-UHFFFAOYSA-N 0 0 294.074 3.085 50 30 CGEARN CN1c2ccccc2C(=O)/C1=C/c1ccc(F)cc1 ZINC000102442123 277217128 /nfs/dbraw/zinc/21/71/28/277217128.db2.gz CCULBDZISZJCRU-GDNBJRDFSA-N 0 0 253.276 3.499 50 30 CGEARN CO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 ZINC000035618631 277306396 /nfs/dbraw/zinc/30/63/96/277306396.db2.gz LPNQTQXPHBVZQB-LAUPMOCFSA-N 0 0 297.358 3.085 50 30 CGEARN CCCC(Nc1ccc(N)cc1)=C1C(=O)CCCC1=O ZINC000006016188 278661843 /nfs/dbraw/zinc/66/18/43/278661843.db2.gz IZNTWRZKTGVUCG-UHFFFAOYSA-N 0 0 272.348 3.057 50 30 CGEARN N#Cc1ccc(I)cc1C(F)(F)F ZINC000012957480 279518298 /nfs/dbraw/zinc/51/82/98/279518298.db2.gz RBRTXKYFMXVIER-UHFFFAOYSA-N 0 0 297.017 3.182 50 30 CGEARN Cc1c(/C=C2/Cc3ccccc3C2=O)cc(C#N)n1C ZINC000007742132 280197392 /nfs/dbraw/zinc/19/73/92/280197392.db2.gz DHOBEZOFMPRCAR-ZSOIEALJSA-N 0 0 262.312 3.028 50 30 CGEARN O=C1C=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)=C1 ZINC000001722024 280247726 /nfs/dbraw/zinc/24/77/26/280247726.db2.gz OGLCJGRIIBKZJR-UHFFFAOYSA-N 0 0 296.347 3.066 50 30 CGEARN Cc1nc2ccccc2nc1Cn1c(C#N)nc2ccccc21 ZINC000008816162 293482280 /nfs/dbraw/zinc/48/22/80/293482280.db2.gz ASYHONVVBZWGAR-UHFFFAOYSA-N 0 0 299.337 3.208 50 30 CGEARN CO[C@@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N ZINC000004568266 293579706 /nfs/dbraw/zinc/57/97/06/293579706.db2.gz HSQRNZAXHVEEGQ-NUEKZKHPSA-N 0 0 266.344 3.199 50 30 CGEARN N#Cc1ccccc1/N=C\c1ccccc1[N+](=O)[O-] ZINC000012375316 303205732 /nfs/dbraw/zinc/20/57/32/303205732.db2.gz GSZQFLYVSNDEOH-YBEGLDIGSA-N 0 0 251.245 3.217 50 30 CGEARN O/N=C1/CCCCc2ccc(cc2)CCCC[C@@H]1O ZINC000006251679 303516704 /nfs/dbraw/zinc/51/67/04/303516704.db2.gz WMBZDNJMKXKFTB-SCDSTIRESA-N 0 0 261.365 3.317 50 30 CGEARN O=C1C=C(NCc2ccc(Cl)c(Cl)c2)CC1 ZINC000004814977 327721372 /nfs/dbraw/zinc/72/13/72/327721372.db2.gz URCHNZQAFSOGNB-UHFFFAOYSA-N 0 0 256.132 3.330 50 30 CGEARN COc1ccc(Cl)cc1C(=O)N(CC#N)C1CCCC1 ZINC000078003232 326923855 /nfs/dbraw/zinc/92/38/55/326923855.db2.gz KABGERQSQSSYGL-UHFFFAOYSA-N 0 0 292.766 3.257 50 30 CGEARN N#CCCn1ccnc1-c1cccc(Br)c1 ZINC000095962315 327077855 /nfs/dbraw/zinc/07/78/55/327077855.db2.gz CYNOOYMZGRCPSE-UHFFFAOYSA-N 0 0 276.137 3.226 50 30 CGEARN C=C(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F ZINC000002584312 518587208 /nfs/dbraw/zinc/58/72/08/518587208.db2.gz DSESELHEBRQXBA-UHFFFAOYSA-N 0 0 266.165 3.001 50 30 CGEARN CC[C@](C)(C#N)NC(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000050518391 523451594 /nfs/dbraw/zinc/45/15/94/523451594.db2.gz NASJCBQQSUBXNM-CYBMUJFWSA-N 0 0 284.281 3.056 50 30 CGEARN COc1ccc2[nH]c(SC[C@@H](C#N)CCC#N)nc2c1 ZINC000069529151 525678801 /nfs/dbraw/zinc/67/88/01/525678801.db2.gz STEGAMASQMGUSF-SNVBAGLBSA-N 0 0 286.360 3.107 50 30 CGEARN CC(=O)N(C)c1ccccc1NCc1cc(C#N)ccc1F ZINC000096453618 526484103 /nfs/dbraw/zinc/48/41/03/526484103.db2.gz QYVDDTCHDWQEBF-UHFFFAOYSA-N 0 0 297.333 3.292 50 30 CGEARN C=CCOc1ccccc1NC(=O)COc1ccccc1 ZINC000009815003 526952912 /nfs/dbraw/zinc/95/29/12/526952912.db2.gz TYHPNEYLFRJJBC-UHFFFAOYSA-N 0 0 283.327 3.269 50 30 CGEARN C=CCn1c2ccccc2n(Cc2ccccc2)c1=N ZINC000020149761 527362260 /nfs/dbraw/zinc/36/22/60/527362260.db2.gz AQHVCLGFSCUMPA-UHFFFAOYSA-N 0 0 263.344 3.157 50 30 CGEARN O=C(/C=C/c1ccccc1F)C(=O)c1ccccc1 ZINC000079023876 617717579 /nfs/dbraw/zinc/71/75/79/617717579.db2.gz RCHVBQGHQIYYOC-ZHACJKMWSA-N 0 0 254.260 3.291 50 30 CGEARN CC(=NNc1nc2ccccc2[nH]1)c1ccccc1 ZINC000254874461 619398432 /nfs/dbraw/zinc/39/84/32/619398432.db2.gz ZFLRKIYBKAPAAQ-UHFFFAOYSA-N 0 0 250.305 3.399 50 30 CGEARN Cc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc(C)c1O ZINC000016976102 619461578 /nfs/dbraw/zinc/46/15/78/619461578.db2.gz ANHXUJFYRUYOHX-CHHVJCJISA-N 0 0 282.295 3.331 50 30 CGEARN CCN(CC#N)C(=O)/C(C)=C/c1ccc(Cl)cc1 ZINC000095442680 620519109 /nfs/dbraw/zinc/51/91/09/620519109.db2.gz FMJDOVFIFFQVDK-ZHACJKMWSA-N 0 0 262.740 3.115 50 30 CGEARN CCc1ccc([C@@H](C)C(=O)Nc2ncc(C#N)s2)cc1 ZINC000864091400 629767402 /nfs/dbraw/zinc/76/74/02/629767402.db2.gz COQWKISYUZDCGX-SNVBAGLBSA-N 0 0 285.372 3.319 50 30 CGEARN CC(C)N(C(=O)/C=C\c1cccc(C#N)c1)C(C)C ZINC000210026038 635778371 /nfs/dbraw/zinc/77/83/71/635778371.db2.gz IMFBPTDRUQSSHH-HJWRWDBZSA-N 0 0 256.349 3.217 50 30 CGEARN C[C@@H]1CCC[C@@H](C)N1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000254365401 640909461 /nfs/dbraw/zinc/90/94/61/640909461.db2.gz YGICDMFMXUOUDB-VXGBXAGGSA-N 0 0 261.325 3.192 50 30 CGEARN CCCc1[nH]nc2c1C(=NO)C[C@H](c1ccccc1)C2 ZINC000254614958 640912736 /nfs/dbraw/zinc/91/27/36/640912736.db2.gz JMTJKBDDZABGFJ-GFCCVEGCSA-N 0 0 269.348 3.271 50 30 CGEARN COc1cccc(C(C)=NNc2ccc([N+](=O)[O-])cc2)c1 ZINC000254737577 640913494 /nfs/dbraw/zinc/91/34/94/640913494.db2.gz TVGYDFACSQOVGU-UHFFFAOYSA-N 0 0 285.303 3.440 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)N[C@H](CO)c1csc(C(C)C)n1 ZINC000585127322 799678667 /nfs/dbraw/zinc/67/86/67/799678667.db2.gz XDMODAPGKKKUKO-VXGBXAGGSA-N 0 0 296.436 3.018 50 30 CGEARN C=C(C)C[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1ncon1 ZINC000585126508 799678821 /nfs/dbraw/zinc/67/88/21/799678821.db2.gz AXKXLYWGYFCRQT-DZGCQCFKSA-N 0 0 299.374 3.072 50 30 CGEARN N#Cc1cccc(CNc2cc(CO)ccc2Cl)c1 ZINC000096453521 230376429 /nfs/dbraw/zinc/37/64/29/230376429.db2.gz FEACCNKCEBXUDG-UHFFFAOYSA-N 0 0 272.735 3.316 50 30 CGEARN C[C@@H](O)c1nc2cc(-c3cccc(C#N)c3)ccc2[nH]1 ZINC000096148029 185106415 /nfs/dbraw/zinc/10/64/15/185106415.db2.gz IXYNFXLQNAUNJE-SNVBAGLBSA-N 0 0 263.300 3.155 50 30 CGEARN O=C(/C=C\c1cnn(-c2ccccc2)c1)c1cccc(O)c1 ZINC000096891388 185124971 /nfs/dbraw/zinc/12/49/71/185124971.db2.gz HFRKJBNABMPUKG-KTKRTIGZSA-N 0 0 290.322 3.474 50 30 CGEARN N#Cc1ccc(/C=C\C(=O)c2ccc3c(c2)CCO3)cc1 ZINC000096939726 185133339 /nfs/dbraw/zinc/13/33/39/185133339.db2.gz JFVBWHRMFBHFRH-ALCCZGGFSA-N 0 0 275.307 3.389 50 30 CGEARN C[C@@H](C#N)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000096940078 185133947 /nfs/dbraw/zinc/13/39/47/185133947.db2.gz YBZLPPLPUFKWSO-LGYSABEFSA-N 0 0 262.363 3.041 50 30 CGEARN N#CCCSc1sc(=O)sc1SCCC#N ZINC000002573330 169811749 /nfs/dbraw/zinc/81/17/49/169811749.db2.gz SIYHFUIJFJOCQE-UHFFFAOYSA-N 0 0 288.444 3.181 50 30 CGEARN CCOC(=O)c1c(C)nc2c(c1C)C(=NO)CC(C)(C)C2 ZINC000000444726 344854919 /nfs/dbraw/zinc/85/49/19/344854919.db2.gz QZADYVKCOXLBRV-UHFFFAOYSA-N 0 0 290.363 3.026 50 30 CGEARN CCCCCCCOc1ccc([C@@H]2CC(=O)NC2=O)cc1 ZINC000002836039 344858151 /nfs/dbraw/zinc/85/81/51/344858151.db2.gz QAUHPGOLGUHYIV-HNNXBMFYSA-N 0 0 289.375 3.166 50 30 CGEARN C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)c2ccncc2)C1 ZINC000017315937 344887574 /nfs/dbraw/zinc/88/75/74/344887574.db2.gz DFJXENPTGLEKTN-CQSZACIVSA-N 0 0 269.348 3.100 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)N[C@@H]1CCc2c1cccc2Cl ZINC000056902930 345170035 /nfs/dbraw/zinc/17/00/35/345170035.db2.gz WTGVMJGHZUEMSA-QMTHXVAHSA-N 0 0 291.782 3.128 50 30 CGEARN Cc1nn(C)c(C)c1C(=O)/C=C/c1cccc(F)c1F ZINC000071886125 345405779 /nfs/dbraw/zinc/40/57/79/345405779.db2.gz UWYDTWJVYSGYHG-BQYQJAHWSA-N 0 0 276.286 3.211 50 30 CGEARN C=CC[C@@]1(C#N)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1 ZINC000075260828 345498513 /nfs/dbraw/zinc/49/85/13/345498513.db2.gz NVAYUQSLDBVTOT-YOEHRIQHSA-N 0 0 268.360 3.454 50 30 CGEARN C=CCn1c2ccccc2nc1SCc1nccn1C ZINC000078384624 345605810 /nfs/dbraw/zinc/60/58/10/345605810.db2.gz YTOOQHLRKOEMKW-UHFFFAOYSA-N 0 0 284.388 3.248 50 30 CGEARN Cc1nc(N)sc1-c1ccnc(C2(C#N)CCC2)c1 ZINC000095629720 345900402 /nfs/dbraw/zinc/90/04/02/345900402.db2.gz XGWFDHYDWJJUBB-UHFFFAOYSA-N 0 0 270.361 3.041 50 30 CGEARN CCCSC(=NC)Nc1ccc(C(C)=O)cc1 ZINC000096026505 345901997 /nfs/dbraw/zinc/90/19/97/345901997.db2.gz JGWVNCIIRTZBTB-UHFFFAOYSA-N 0 0 250.367 3.239 50 30 CGEARN CC/N=C1/S/C(=C/c2c[nH]c3ccccc23)C(=O)N1CC ZINC000102636710 185784211 /nfs/dbraw/zinc/78/42/11/185784211.db2.gz HXKRHEKUJNAFKU-WNBKNDGGSA-N 0 0 299.399 3.480 50 30 CGEARN C=C1CCC(NC(=O)c2cc(F)c(F)c(OC)c2F)CC1 ZINC000618257194 349063539 /nfs/dbraw/zinc/06/35/39/349063539.db2.gz RDQKWGUZIFGPOQ-UHFFFAOYSA-N 0 0 299.292 3.341 50 30 CGEARN N#CCSc1ccc(-c2ccccc2Cl)nn1 ZINC000090610225 180012774 /nfs/dbraw/zinc/01/27/74/180012774.db2.gz NZHVDOQUOOZDQV-UHFFFAOYSA-N 0 0 261.737 3.413 50 30 CGEARN C=C(C)CNC(=O)NCc1csc(-c2ccccc2)n1 ZINC000156793404 188281551 /nfs/dbraw/zinc/28/15/51/188281551.db2.gz GHTYFUACAHQABB-UHFFFAOYSA-N 0 0 287.388 3.185 50 30 CGEARN N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n2ccccc12 ZINC000000968513 283085732 /nfs/dbraw/zinc/08/57/32/283085732.db2.gz PNBZSKPEMLXYEL-UHFFFAOYSA-N 0 0 263.256 3.386 50 30 CGEARN N#Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005335527 283181644 /nfs/dbraw/zinc/18/16/44/283181644.db2.gz NZAAIYBEHOAXNB-UHFFFAOYSA-N 0 0 284.231 3.118 50 30 CGEARN CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000000225801 368319227 /nfs/dbraw/zinc/31/92/27/368319227.db2.gz OGVDJJZWFHWTRS-UHFFFAOYSA-N 0 0 276.291 3.108 50 30 CGEARN S=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccccc1 ZINC000000027663 368271309 /nfs/dbraw/zinc/27/13/09/368271309.db2.gz FMUWNGSZLDHRAS-WOJGMQOQSA-N 0 0 294.383 3.488 50 30 CGEARN CC(=O)c1ccc(Oc2c(C#N)cccc2C#N)cc1 ZINC000000143090 368300699 /nfs/dbraw/zinc/30/06/99/368300699.db2.gz NJPVUPKEVFIXSD-UHFFFAOYSA-N 0 0 262.268 3.425 50 30 CGEARN CC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1 ZINC000000142485 368301271 /nfs/dbraw/zinc/30/12/71/368301271.db2.gz OXRYYZVJHFXCNS-NSHDSACASA-N 0 0 278.739 3.033 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000000186056 368311582 /nfs/dbraw/zinc/31/15/82/368311582.db2.gz CLQZXISHQQFAHW-LSDHHAIUSA-N 0 0 262.312 3.300 50 30 CGEARN CC(=O)Nc1ccc([C@H](C#N)c2ccccc2)cc1 ZINC000000262014 368327166 /nfs/dbraw/zinc/32/71/66/368327166.db2.gz VHHKZDKTYNLHDR-MRXNPFEDSA-N 0 0 250.301 3.300 50 30 CGEARN O=[N+]([O-])c1cc(/C=N/c2cccc(CO)c2)ccc1Cl ZINC000000292407 368334562 /nfs/dbraw/zinc/33/45/62/368334562.db2.gz WFBJLVKPALHDEM-LZYBPNLTSA-N 0 0 290.706 3.491 50 30 CGEARN CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 ZINC000000296529 368334773 /nfs/dbraw/zinc/33/47/73/368334773.db2.gz KRJAEYDFBGVIJB-UHFFFAOYSA-N 0 0 265.312 3.115 50 30 CGEARN COc1cc(/C=N/c2ccc(N)c(Cl)c2)ccc1O ZINC000000291905 368334821 /nfs/dbraw/zinc/33/48/21/368334821.db2.gz HKDMZGUBLRRAOE-CAOOACKPSA-N 0 0 276.723 3.387 50 30 CGEARN Cc1cc(C)c(/C=N/c2ccccc2C(N)=O)c(C)c1 ZINC000000297089 368335872 /nfs/dbraw/zinc/33/58/72/368335872.db2.gz NUMPVKBMXPFAKH-VXLYETTFSA-N 0 0 266.344 3.461 50 30 CGEARN CO[C@@H]1C=C(C)C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000000340781 368342888 /nfs/dbraw/zinc/34/28/88/368342888.db2.gz IJAYSYATJRPHJQ-HUUCEWRRSA-N 0 0 297.314 3.077 50 30 CGEARN COc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2F)c1O ZINC000000346961 368344710 /nfs/dbraw/zinc/34/47/10/368344710.db2.gz SABODOOCZLGHFZ-LZYBPNLTSA-N 0 0 290.250 3.199 50 30 CGEARN COC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1C ZINC000000493042 368379200 /nfs/dbraw/zinc/37/92/00/368379200.db2.gz GYFIEDFSWFLLOL-CXUHLZMHSA-N 0 0 256.305 3.169 50 30 CGEARN COc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1 ZINC000000529278 368383949 /nfs/dbraw/zinc/38/39/49/368383949.db2.gz IMLAXRHZWZVIGB-UHFFFAOYSA-N 0 0 271.320 3.290 50 30 CGEARN CC(C)(C)C1CCC(N=Nc2ccc3nncn3n2)CC1 ZINC000000548550 368386114 /nfs/dbraw/zinc/38/61/14/368386114.db2.gz MAPYQFCNEQJPBB-UHFFFAOYSA-N 0 0 286.383 3.129 50 30 CGEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccco3)nc2C#N)C1 ZINC000001049974 368400055 /nfs/dbraw/zinc/40/00/55/368400055.db2.gz AMVIYBUBHKBEIY-GHMZBOCLSA-N 0 0 271.320 3.289 50 30 CGEARN C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(C)nc1C ZINC000001406816 368413227 /nfs/dbraw/zinc/41/32/27/368413227.db2.gz VMFUKXBHQLYRIG-RQZCQDPDSA-N 0 0 292.335 3.480 50 30 CGEARN N#Cc1cc(-c2ccccc2)cn(Cc2ccccc2)c1=O ZINC000001391847 368410307 /nfs/dbraw/zinc/41/03/07/368410307.db2.gz WSQOGCJYUBEXCP-UHFFFAOYSA-N 0 0 286.334 3.435 50 30 CGEARN C=CCNC(=S)Nc1nc(C)c(C(C)(C)C)s1 ZINC000002204928 368449611 /nfs/dbraw/zinc/44/96/11/368449611.db2.gz HAHVOTRRDDMYOA-UHFFFAOYSA-N 0 0 269.439 3.221 50 30 CGEARN CCOC(=O)CCCCCC(=O)c1ccc(C#N)cc1 ZINC000002243650 368450643 /nfs/dbraw/zinc/45/06/43/368450643.db2.gz VNWJZTGDNAGYJU-UHFFFAOYSA-N 0 0 273.332 3.255 50 30 CGEARN N#Cc1cccc(NC(=O)CCCOc2ccccc2)c1 ZINC000002726372 368474056 /nfs/dbraw/zinc/47/40/56/368474056.db2.gz CNPMFEDOUIIQJM-UHFFFAOYSA-N 0 0 280.327 3.356 50 30 CGEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002555178 368463064 /nfs/dbraw/zinc/46/30/64/368463064.db2.gz JBEYNXOZKKQLOH-UHFFFAOYSA-N 0 0 292.097 3.018 50 30 CGEARN N#Cc1c2c(sc1-n1cccc1C=O)CCCC2 ZINC000002565445 368464748 /nfs/dbraw/zinc/46/47/48/368464748.db2.gz WMVXDJRDVGEDTF-UHFFFAOYSA-N 0 0 256.330 3.102 50 30 CGEARN C=CCn1cnnc1[C@@H](CCC(C)C)CC(C)(C)O ZINC000003002369 368487833 /nfs/dbraw/zinc/48/78/33/368487833.db2.gz YRVQDMWOMUMCGB-ZDUSSCGKSA-N 0 0 265.401 3.145 50 30 CGEARN N#CN=C(Nc1ccccc1C(F)(F)F)N1CCCC1 ZINC000003126839 368492121 /nfs/dbraw/zinc/49/21/21/368492121.db2.gz OXAZXIZSEVFMJN-UHFFFAOYSA-N 0 0 282.269 3.050 50 30 CGEARN CCOc1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000003959001 368524356 /nfs/dbraw/zinc/52/43/56/368524356.db2.gz TWJQRNNMIWYMEN-RIYZIHGNSA-N 0 0 261.350 3.296 50 30 CGEARN COc1ccccc1Nc1nnc(S[C@@H](C)C#N)s1 ZINC000003494528 368510575 /nfs/dbraw/zinc/51/05/75/368510575.db2.gz VXOUFJINYMMQDC-QMMMGPOBSA-N 0 0 292.389 3.294 50 30 CGEARN N#Cc1ccccc1NC(=O)CSc1ccc(F)cc1 ZINC000003598202 368515416 /nfs/dbraw/zinc/51/54/16/368515416.db2.gz JKENHVJGRFEUQO-UHFFFAOYSA-N 0 0 286.331 3.428 50 30 CGEARN CO[C@H]1C=C[C@@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N ZINC000004568264 368551978 /nfs/dbraw/zinc/55/19/78/368551978.db2.gz HSQRNZAXHVEEGQ-VNQPRFMTSA-N 0 0 266.344 3.199 50 30 CGEARN CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1 ZINC000004651998 368554725 /nfs/dbraw/zinc/55/47/25/368554725.db2.gz DYJOGMNJJBXKCS-FNORWQNLSA-N 0 0 260.362 3.249 50 30 CGEARN C=CCN1C(=S)N=NC1c1ccccc1Br ZINC000004681137 368556636 /nfs/dbraw/zinc/55/66/36/368556636.db2.gz MQUGQBUPAHOFLY-UHFFFAOYSA-N 0 0 296.193 3.182 50 30 CGEARN C(=NN=c1[nH]c2ccccc2s1)c1cccs1 ZINC000004335082 368543744 /nfs/dbraw/zinc/54/37/44/368543744.db2.gz YHGVHRFSRANAMU-MDWZMJQESA-N 0 0 259.359 3.226 50 30 CGEARN C#CCn1c(COc2ccccc2)nc2ccccc21 ZINC000004385622 368544742 /nfs/dbraw/zinc/54/47/42/368544742.db2.gz HJSWSLWVQWERPH-UHFFFAOYSA-N 0 0 262.312 3.249 50 30 CGEARN O=C(O/N=C1/CCCc2occc21)c1ccccc1 ZINC000004366265 368544794 /nfs/dbraw/zinc/54/47/94/368544794.db2.gz HDWCQSQELAASEP-SSZFMOIBSA-N 0 0 255.273 3.177 50 30 CGEARN CC[C@H]1S/C(=N/N=C/c2cccc3ccccc23)NC1=O ZINC000004471322 368547302 /nfs/dbraw/zinc/54/73/02/368547302.db2.gz MFSWGLVNFYGYNM-NGWPFTMJSA-N 0 0 297.383 3.171 50 30 CGEARN CN(C)c1ccc(/C=C\C(=O)c2ccncc2)cc1 ZINC000004531837 368549881 /nfs/dbraw/zinc/54/98/81/368549881.db2.gz YTNVGBORROVGTO-YVMONPNESA-N 0 0 252.317 3.044 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C2)C(=O)CC(C)(C)C1 ZINC000006693403 368569199 /nfs/dbraw/zinc/56/91/99/368569199.db2.gz GPYNTJXDUGTLTO-UHFFFAOYSA-N 0 0 273.376 3.266 50 30 CGEARN CCOc1ccccc1/C=C1\Oc2cc(O)ccc2C1=O ZINC000012412415 368613563 /nfs/dbraw/zinc/61/35/63/368613563.db2.gz UYRWFUSYCUAJGS-SXGWCWSVSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN N#Cc1ccccc1CN1CCc2cc([N+](=O)[O-])ccc21 ZINC000012636939 368623044 /nfs/dbraw/zinc/62/30/44/368623044.db2.gz HWYYAQIWOCUREU-UHFFFAOYSA-N 0 0 279.299 3.029 50 30 CGEARN Cc1noc(C)c1COc1ccc(C#N)cc1Cl ZINC000012769166 368627181 /nfs/dbraw/zinc/62/71/81/368627181.db2.gz VDGCZAJCKVYYRE-UHFFFAOYSA-N 0 0 262.696 3.396 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(OC)c1O ZINC000012797856 368628374 /nfs/dbraw/zinc/62/83/74/368628374.db2.gz LZFGALICCBVDLY-AATRIKPKSA-N 0 0 288.299 3.207 50 30 CGEARN N#Cc1cccc(OCc2nc(-c3ccsc3)no2)c1 ZINC000012798560 368628517 /nfs/dbraw/zinc/62/85/17/368628517.db2.gz NTZDEKSIGIGGOA-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN C[C@H](Nc1ccc(C#N)cn1)c1ccc(F)c(F)c1 ZINC000012926731 368634925 /nfs/dbraw/zinc/63/49/25/368634925.db2.gz HZZQSYFNXBVTNJ-VIFPVBQESA-N 0 0 259.259 3.405 50 30 CGEARN COc1ccc([C@@H]2C[C@H]2/C(=N/O)c2ccccn2)cc1 ZINC000013123178 368643928 /nfs/dbraw/zinc/64/39/28/368643928.db2.gz OJGRNFVPEVPBEU-AYGAQVIVSA-N 0 0 268.316 3.072 50 30 CGEARN C[C@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(/C(=N/O)C1)C2(C)C ZINC000013115712 368644328 /nfs/dbraw/zinc/64/43/28/368644328.db2.gz SJHUAJBYDXCEGC-XOMBUCPYSA-N 0 0 292.423 3.434 50 30 CGEARN CCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1O ZINC000013137634 368645616 /nfs/dbraw/zinc/64/56/16/368645616.db2.gz PQUMEHGLZVYQPM-UKTHLTGXSA-N 0 0 296.322 3.450 50 30 CGEARN C=C[C@H](C)c1c(CCC)nc(-c2ccccn2)[nH]c1=O ZINC000013468401 368653069 /nfs/dbraw/zinc/65/30/69/368653069.db2.gz HBVRLPIDRMMZGW-NSHDSACASA-N 0 0 269.348 3.074 50 30 CGEARN CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000016990384 368724862 /nfs/dbraw/zinc/72/48/62/368724862.db2.gz KYXPLJQKKIPUMJ-UHFFFAOYSA-N 0 0 262.378 3.483 50 30 CGEARN C=CCSc1nc(O)c([C@H](C)CCC)c(=O)n1CC ZINC000013957297 368671485 /nfs/dbraw/zinc/67/14/85/368671485.db2.gz DLVAXEMZYAXRRM-SNVBAGLBSA-N 0 0 282.409 3.151 50 30 CGEARN C[C@]1(/C=N/O)CS/C(=N\Cc2ccccc2)S1 ZINC000017246537 368730246 /nfs/dbraw/zinc/73/02/46/368730246.db2.gz BKGLNULNPXFNNU-WHLZVDKPSA-N 0 0 266.391 3.241 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(OCC#N)cc2)c(C)c1 ZINC000018829859 368742981 /nfs/dbraw/zinc/74/29/81/368742981.db2.gz NXNDOIVDRDZTKQ-UHFFFAOYSA-N 0 0 280.327 3.458 50 30 CGEARN C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1 ZINC000019594624 368757276 /nfs/dbraw/zinc/75/72/76/368757276.db2.gz FULAEIXJHHYJQB-KNTRCKAVSA-N 0 0 297.402 3.130 50 30 CGEARN Cc1nnc(NCCc2c[nH]c3ccccc23)c(C#N)c1C ZINC000024052792 368827927 /nfs/dbraw/zinc/82/79/27/368827927.db2.gz ISKUAESTTGILNY-UHFFFAOYSA-N 0 0 291.358 3.101 50 30 CGEARN O=C1c2cccn2C/C1=C\c1ccc(OC(F)F)cc1 ZINC000024987225 368838871 /nfs/dbraw/zinc/83/88/71/368838871.db2.gz IPJFVLBRDLRGCC-DHZHZOJOSA-N 0 0 275.254 3.369 50 30 CGEARN Cc1nc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1 ZINC000025062973 368840806 /nfs/dbraw/zinc/84/08/06/368840806.db2.gz WTYSWCIDOHQZRJ-UHFFFAOYSA-N 0 0 280.356 3.129 50 30 CGEARN COc1ccc(C(C)(C)C#N)cc1Br ZINC000034511616 368975401 /nfs/dbraw/zinc/97/54/01/368975401.db2.gz JGGZPGKGGBQLJA-UHFFFAOYSA-N 0 0 254.127 3.259 50 30 CGEARN C=C(C)CN(CC)C(=O)Cc1cccc2cccnc21 ZINC000042706230 369229620 /nfs/dbraw/zinc/22/96/20/369229620.db2.gz SOVBGUYFGWLYSO-UHFFFAOYSA-N 0 0 268.360 3.202 50 30 CGEARN C[C@@H](C#N)CN(C)Cc1cc(Cl)cc2cccnc21 ZINC000049000829 369381681 /nfs/dbraw/zinc/38/16/81/369381681.db2.gz CMGXVOTZUFMPFJ-NSHDSACASA-N 0 0 273.767 3.480 50 30 CGEARN O=C(CCC1CCCC1)NCC#Cc1ccccc1 ZINC000055103494 369510467 /nfs/dbraw/zinc/51/04/67/369510467.db2.gz SAFJPXFTKCKHHH-UHFFFAOYSA-N 0 0 255.361 3.125 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)/C=C/c2ccc(C)cc2)c1 ZINC000055580027 369520032 /nfs/dbraw/zinc/52/00/32/369520032.db2.gz HUMQFFRIBPAZCB-VAWYXSNFSA-N 0 0 297.379 3.389 50 30 CGEARN C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(C#N)cc1 ZINC000057984897 369551147 /nfs/dbraw/zinc/55/11/47/369551147.db2.gz SJKVCIUTCRREIW-SNVBAGLBSA-N 0 0 296.292 3.361 50 30 CGEARN CC(C)n1cc(C(=O)/C=C/c2ccc(C#N)cc2)cn1 ZINC000058229796 369559284 /nfs/dbraw/zinc/55/92/84/369559284.db2.gz BPHMEZZDRDNJEU-BQYQJAHWSA-N 0 0 265.316 3.232 50 30 CGEARN N#CCN(C(=O)c1ccc(Cl)cc1Cl)C1CC1 ZINC000058282851 369562344 /nfs/dbraw/zinc/56/23/44/369562344.db2.gz XJFCIUKTVZDTNT-UHFFFAOYSA-N 0 0 269.131 3.122 50 30 CGEARN N#CCN(Cc1ncc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000058357564 369564435 /nfs/dbraw/zinc/56/44/35/369564435.db2.gz IDFHFUISSGYECA-UHFFFAOYSA-N 0 0 287.750 3.483 50 30 CGEARN C#CCN(Cc1ccco1)C(=O)c1nccc2ccccc21 ZINC000058434124 369569161 /nfs/dbraw/zinc/56/91/61/369569161.db2.gz BRLXWICAXNBTFP-UHFFFAOYSA-N 0 0 290.322 3.103 50 30 CGEARN CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccccn1 ZINC000063777141 369649030 /nfs/dbraw/zinc/64/90/30/369649030.db2.gz YHFSIIQLPQHQBJ-UHFFFAOYSA-N 0 0 294.358 3.396 50 30 CGEARN C=C(C)CN(CC)C(=O)c1nc(C(C)C)oc1C ZINC000065293427 369668276 /nfs/dbraw/zinc/66/82/76/369668276.db2.gz JPOJIBKUOPTCAK-UHFFFAOYSA-N 0 0 250.342 3.145 50 30 CGEARN C=CCNC(=O)c1ccc(-c2ccccc2C(C)=O)cc1 ZINC000067588785 369722306 /nfs/dbraw/zinc/72/23/06/369722306.db2.gz XJINGXQWJMEQPR-UHFFFAOYSA-N 0 0 279.339 3.472 50 30 CGEARN O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)CCC(=O)N2 ZINC000065589877 369683639 /nfs/dbraw/zinc/68/36/39/369683639.db2.gz UWYDXEVARLWCAU-XBXARRHUSA-N 0 0 293.322 3.173 50 30 CGEARN C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H](c2ccccc2)O1 ZINC000071827235 369811255 /nfs/dbraw/zinc/81/12/55/369811255.db2.gz FMAFSUVUNDBYDU-HOCLYGCPSA-N 0 0 298.386 3.059 50 30 CGEARN CC(C)n1cc(CC(=O)Nc2nc[nH]n2)c2ccccc21 ZINC000072405450 369816839 /nfs/dbraw/zinc/81/68/39/369816839.db2.gz XCNYLELVYBQKGR-UHFFFAOYSA-N 0 0 283.335 3.171 50 30 CGEARN CN(Cc1ccccc1Cl)c1cnccc1C#N ZINC000089363586 370040322 /nfs/dbraw/zinc/04/03/22/370040322.db2.gz XSNRLTLGKHCKJT-UHFFFAOYSA-N 0 0 257.724 3.243 50 30 CGEARN Cc1ccc(CC(=O)N(C)c2cc(Cl)ccc2C#N)cn1 ZINC000089652205 370044595 /nfs/dbraw/zinc/04/45/95/370044595.db2.gz IADCIDKWDGUTHU-UHFFFAOYSA-N 0 0 299.761 3.121 50 30 CGEARN CC(C)Oc1ccc(C#N)cc1NCc1cscn1 ZINC000097050905 370221049 /nfs/dbraw/zinc/22/10/49/370221049.db2.gz YVCFNEQDDMWKFJ-UHFFFAOYSA-N 0 0 273.361 3.414 50 30 CGEARN COC[C@H](NCc1cc(C#N)ccc1F)c1ccc(C)o1 ZINC000097373877 370239137 /nfs/dbraw/zinc/23/91/37/370239137.db2.gz AXPWQQOTCOEJBS-HNNXBMFYSA-N 0 0 288.322 3.076 50 30 CGEARN CC(C)(CCC#N)CNc1cccc(-n2cnnc2)c1 ZINC000095428713 370191406 /nfs/dbraw/zinc/19/14/06/370191406.db2.gz ZGCLWMSYKRGSRQ-UHFFFAOYSA-N 0 0 269.352 3.009 50 30 CGEARN C=CCN(C(=O)c1ccc2ncccc2c1)C1CC1 ZINC000095459037 370197874 /nfs/dbraw/zinc/19/78/74/370197874.db2.gz ZASLFOWFXBBRMK-UHFFFAOYSA-N 0 0 252.317 3.025 50 30 CGEARN CCOC(=O)c1c(N)scc1-c1ccc(C#N)cc1 ZINC000098072715 370263139 /nfs/dbraw/zinc/26/31/39/370263139.db2.gz LVXVESIWKPHHIJ-UHFFFAOYSA-N 0 0 272.329 3.046 50 30 CGEARN O=C(Nc1ccccc1)C(Cl)=NNc1ccccc1 ZINC000100341550 370277295 /nfs/dbraw/zinc/27/72/95/370277295.db2.gz PUKSXDOBWDDAGI-AQTBWJFISA-N 0 0 273.723 3.290 50 30 CGEARN COc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1 ZINC000100841288 370284342 /nfs/dbraw/zinc/28/43/42/370284342.db2.gz JTPOSKNTTAKMEN-BMRADRMJSA-N 0 0 277.364 3.153 50 30 CGEARN CCCCCCCC(=O)Nc1ccccc1S(C)(=O)=O ZINC000102819192 370312069 /nfs/dbraw/zinc/31/20/69/370312069.db2.gz RBCLDPYUIGJMBK-UHFFFAOYSA-N 0 0 297.420 3.389 50 30 CGEARN C[C@H](Nc1ccc(C#N)c(Cl)c1)[C@H]1CCOC1 ZINC000134059679 371300330 /nfs/dbraw/zinc/30/03/30/371300330.db2.gz AAMRFGZTBBFOSY-ONGXEEELSA-N 0 0 250.729 3.049 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)NCC1([C@@H](O)c2ccccc2)CC1 ZINC000170597139 372641233 /nfs/dbraw/zinc/64/12/33/372641233.db2.gz AYOQDGJVDCRHMG-ZBFHGGJFSA-N 0 0 287.403 3.219 50 30 CGEARN Cc1cccc2c(NCc3cccc(C#N)c3)ncnc12 ZINC000170673427 372648624 /nfs/dbraw/zinc/64/86/24/372648624.db2.gz HMDZOIBGKFFCHN-UHFFFAOYSA-N 0 0 274.327 3.422 50 30 CGEARN N#Cc1ccc(F)c(CSC[C@@H]2CCCO2)c1 ZINC000170941237 372684792 /nfs/dbraw/zinc/68/47/92/372684792.db2.gz YEERSPIHWOINTD-LBPRGKRZSA-N 0 0 251.326 3.110 50 30 CGEARN N#Cc1ccc(/C=C/C2=Cc3ccccc3OC2)nc1 ZINC000171148970 372721160 /nfs/dbraw/zinc/72/11/60/372721160.db2.gz ZTOWZGQRXIDKBF-FNORWQNLSA-N 0 0 260.296 3.442 50 30 CGEARN COc1cccc(C2CCN(c3ncccc3C#N)CC2)c1 ZINC000299617536 373583915 /nfs/dbraw/zinc/58/39/15/373583915.db2.gz YXOWETVVSLWANY-UHFFFAOYSA-N 0 0 293.370 3.346 50 30 CGEARN Cc1cc(C)nc(NC(=O)c2cccnc2C2CC2)n1 ZINC000329601335 374413834 /nfs/dbraw/zinc/41/38/34/374413834.db2.gz FCSOPCFFSZHLPO-UHFFFAOYSA-N 0 0 268.320 3.002 50 30 CGEARN Cc1csc(Cn2nc(C#N)c3cc(Cl)ccc32)n1 ZINC000095410308 541991686 /nfs/dbraw/zinc/99/16/86/541991686.db2.gz ZWKULRHLGLWBSJ-UHFFFAOYSA-N 0 0 288.763 3.375 50 30 CGEARN N#CCCCSCc1nc(C2CCCC2)no1 ZINC000190985665 375559117 /nfs/dbraw/zinc/55/91/17/375559117.db2.gz SLDJGWATFHPBBS-UHFFFAOYSA-N 0 0 251.355 3.264 50 30 CGEARN C[C@@H](c1nccs1)N(C)Cc1ccc(C#N)cc1 ZINC000216241598 376161330 /nfs/dbraw/zinc/16/13/30/376161330.db2.gz CGUVNTTVXHHSHO-NSHDSACASA-N 0 0 257.362 3.208 50 30 CGEARN COC(=O)c1cc(C#N)cc(Br)c1C(F)F ZINC000263624895 190070960 /nfs/dbraw/zinc/07/09/60/190070960.db2.gz UYQBOCHJNMMSCG-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN C[C@H]1C[C@H](c2ccccc2)CCN1c1cnc(C#N)cn1 ZINC000241161288 376776501 /nfs/dbraw/zinc/77/65/01/376776501.db2.gz JZQZYJZETRCPCU-DZGCQCFKSA-N 0 0 278.359 3.121 50 30 CGEARN N#CCN[C@@H]1CCC[C@H]1c1cccc(C(F)(F)F)c1 ZINC000241693840 376778558 /nfs/dbraw/zinc/77/85/58/376778558.db2.gz QIDBZDMQTZOFRF-QWHCGFSZSA-N 0 0 268.282 3.455 50 30 CGEARN CCOc1ccc(N=Cc2cccc(O)c2O)cc1 ZINC000252461238 377623684 /nfs/dbraw/zinc/62/36/84/377623684.db2.gz LNZIWFOJJMYIKH-UHFFFAOYSA-N 0 0 257.289 3.247 50 30 CGEARN Cc1ccc(-c2nn(-c3ccccc3)cc2C=NO)o1 ZINC000254381338 377705919 /nfs/dbraw/zinc/70/59/19/377705919.db2.gz LBTYFPIBXZXWOW-UHFFFAOYSA-N 0 0 267.288 3.249 50 30 CGEARN Cn1c2ccccc2nc1NN=C1CCc2c1cccc2O ZINC000254410582 377708022 /nfs/dbraw/zinc/70/80/22/377708022.db2.gz WNIFUXCOEJQGFF-UHFFFAOYSA-N 0 0 292.342 3.041 50 30 CGEARN CC(=O)Nc1ccc(C=NN2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000254515859 377709864 /nfs/dbraw/zinc/70/98/64/377709864.db2.gz ANKWRWPTZIYQHN-STQMWFEESA-N 0 0 273.380 3.242 50 30 CGEARN CC(=O)Nc1ccc(C=NN2[C@H](C)CCC[C@@H]2C)cc1 ZINC000254515857 377709936 /nfs/dbraw/zinc/70/99/36/377709936.db2.gz ANKWRWPTZIYQHN-BETUJISGSA-N 0 0 273.380 3.242 50 30 CGEARN Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1ccc(C#N)cn1 ZINC000274283544 378802971 /nfs/dbraw/zinc/80/29/71/378802971.db2.gz IMMANSUSSZZTOP-NSHDSACASA-N 0 0 283.379 3.386 50 30 CGEARN COc1ccccc1C(=O)Nc1ccc(CC#N)cc1 ZINC000000037325 169513070 /nfs/dbraw/zinc/51/30/70/169513070.db2.gz BIPBRQUSNQMSLX-UHFFFAOYSA-N 0 0 266.300 3.014 50 30 biogenic CGEARN C=CC[C@H]1C(C)=NN(C(=O)c2ccc(Cl)cc2)[C@]1(C)O ZINC000000051376 169518011 /nfs/dbraw/zinc/51/80/11/169518011.db2.gz JYLAOOIUJKQVHC-DZGCQCFKSA-N 0 0 292.766 3.073 50 30 CGEARN COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1 ZINC000000148585 169554273 /nfs/dbraw/zinc/55/42/73/169554273.db2.gz VFEDOFAXTWYLOY-UHFFFAOYSA-N 0 0 281.315 3.405 50 30 CGEARN COc1ccccc1/C=C1/C(=O)ON=C1c1ccccc1 ZINC000000186973 169568243 /nfs/dbraw/zinc/56/82/43/169568243.db2.gz NVYSQDXQSDKUAU-SDNWHVSQSA-N 0 0 279.295 3.040 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C/c1ccccc1[N+](=O)[O-] ZINC000011335886 285017440 /nfs/dbraw/zinc/01/74/40/285017440.db2.gz GSYQUVBJQMZITD-FLIBITNWSA-N 0 0 281.267 3.123 50 30 CGEARN O=C1c2ccccc2OC/C1=C/c1ccc2c(c1)OCO2 ZINC000033336507 285024955 /nfs/dbraw/zinc/02/49/55/285024955.db2.gz JTWIEXZHRVGSPN-GHXNOFRVSA-N 0 0 280.279 3.074 50 30 CGEARN CCn1c(S[C@H]2CC[C@H](C#N)C2)nnc1-c1ccco1 ZINC000278617526 256849294 /nfs/dbraw/zinc/84/92/94/256849294.db2.gz SGJHDGANXBBKLE-QWRGUYRKSA-N 0 0 288.376 3.342 50 30 CGEARN Cc1ccc(C(=O)COc2nc(C)cc(C)c2C#N)cc1 ZINC000000554262 169667318 /nfs/dbraw/zinc/66/73/18/169667318.db2.gz YRIQKWXJLXZRME-UHFFFAOYSA-N 0 0 280.327 3.140 50 30 CGEARN N#C[C@@H](c1ccc(Cl)nn1)c1ccccc1Cl ZINC000001396396 169700750 /nfs/dbraw/zinc/70/07/50/169700750.db2.gz CMLBJQCMHSAAJP-SECBINFHSA-N 0 0 264.115 3.439 50 30 CGEARN Clc1ccccc1CNCC#Cc1ccccc1 ZINC000016451169 391934836 /nfs/dbraw/zinc/93/48/36/391934836.db2.gz AKJOGTVLCLNZRE-UHFFFAOYSA-N 0 0 255.748 3.481 50 30 CGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C3CC3)sc2C1 ZINC000000035551 391906224 /nfs/dbraw/zinc/90/62/24/391906224.db2.gz UIGDGSPAKQXHMX-MRVPVSSYSA-N 0 0 260.362 3.093 50 30 CGEARN C=CCn1c(C)nnc1SCCCc1ccccc1 ZINC000020425374 391940366 /nfs/dbraw/zinc/94/03/66/391940366.db2.gz CEXONLBSDLULJL-UHFFFAOYSA-N 0 0 273.405 3.497 50 30 CGEARN Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F ZINC000022054357 391944625 /nfs/dbraw/zinc/94/46/25/391944625.db2.gz KEMUGFRERPPUHB-LBPRGKRZSA-N 0 0 289.684 3.086 50 30 in-vitro CGEARN C=CCc1c(Cl)nccc1I ZINC000035270498 391975921 /nfs/dbraw/zinc/97/59/21/391975921.db2.gz XBNJCPXJPFDTDG-UHFFFAOYSA-N 0 0 279.508 3.068 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)CCn1ccc2ccccc21 ZINC000058174432 392112700 /nfs/dbraw/zinc/11/27/00/392112700.db2.gz VKQJCBLIGVVAMQ-AWEZNQCLSA-N 0 0 283.375 3.040 50 30 CGEARN N#Cc1cnc(N2CCC[C@H](C(F)(F)F)C2)c(Cl)c1 ZINC000069462871 392173744 /nfs/dbraw/zinc/17/37/44/392173744.db2.gz GHZANIHFYHPQQY-VIFPVBQESA-N 0 0 289.688 3.385 50 30 CGEARN CC(C)(C#N)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000072302953 392206289 /nfs/dbraw/zinc/20/62/89/392206289.db2.gz UHVRBJVHHHDGLA-UHFFFAOYSA-N 0 0 289.766 3.030 50 30 CGEARN F[C@@H](C(F)(F)F)C(F)(F)OCC(F)(F)F ZINC000095682107 392244517 /nfs/dbraw/zinc/24/45/17/392244517.db2.gz LMRGTZDDPWGCGL-REOHCLBHSA-N 0 0 250.060 3.059 50 30 CGEARN Cn1ccnc1C(=O)/C=C\c1cc(Br)cs1 ZINC000096297532 392247871 /nfs/dbraw/zinc/24/78/71/392247871.db2.gz ASIVTOAWMCLODX-IHWYPQMZSA-N 0 0 297.177 3.140 50 30 CGEARN COc1ccc(C(=O)/C=C\c2nc3ccccc3[nH]2)cc1 ZINC000096298495 392248155 /nfs/dbraw/zinc/24/81/55/392248155.db2.gz IBPFCWBJKUXEKO-KHPPLWFESA-N 0 0 278.311 3.468 50 30 CGEARN Cc1cccc(CC(=O)N(CC#N)c2ccccc2)c1 ZINC000096403245 392249115 /nfs/dbraw/zinc/24/91/15/392249115.db2.gz BYQLIHAXUVMUOU-UHFFFAOYSA-N 0 0 264.328 3.094 50 30 CGEARN COCc1ccccc1NCCOc1cccc(C#N)c1 ZINC000096427429 392253780 /nfs/dbraw/zinc/25/37/80/392253780.db2.gz BKMDKCKKZRJXTG-UHFFFAOYSA-N 0 0 282.343 3.196 50 30 CGEARN CSC1(CNc2cccc(F)c2C#N)CCOCC1 ZINC000096429742 392254066 /nfs/dbraw/zinc/25/40/66/392254066.db2.gz NTCBFXFPXMHBFT-UHFFFAOYSA-N 0 0 280.368 3.021 50 30 CGEARN COCCOc1ccccc1N[C@H]1CCC[C@@H](C#N)C1 ZINC000193196763 392873350 /nfs/dbraw/zinc/87/33/50/392873350.db2.gz GJVHRWBBCWJGFX-KGLIPLIRSA-N 0 0 274.364 3.206 50 30 CGEARN N#Cc1ccc(CNC(=O)c2ccc3ncccc3c2)cc1 ZINC000194687294 392935460 /nfs/dbraw/zinc/93/54/60/392935460.db2.gz VFJCEVXODAUDGQ-UHFFFAOYSA-N 0 0 287.322 3.036 50 30 CGEARN Cc1ccc(C)n1C1CCN(c2ncccc2C#N)CC1 ZINC000089652251 135060105 /nfs/dbraw/zinc/06/01/05/135060105.db2.gz XNTMPIMFLQNXJO-UHFFFAOYSA-N 0 0 280.375 3.213 50 30 CGEARN CCOc1ccccc1C/N=C/c1cccc(OC)c1O ZINC000102821362 397647326 /nfs/dbraw/zinc/64/73/26/397647326.db2.gz LEYQXRRXBNVNNY-LDADJPATSA-N 0 0 285.343 3.419 50 30 CGEARN CCc1cccc(NC(=O)COc2ccc(C#N)cc2)c1 ZINC000002637677 169817327 /nfs/dbraw/zinc/81/73/27/169817327.db2.gz NDDZTFMXJJLJLB-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN C[C@H](C#N)Sc1nnc(Nc2ccccc2F)s1 ZINC000003469276 169890481 /nfs/dbraw/zinc/89/04/81/169890481.db2.gz TYGJKLCPUVVSJG-SSDOTTSWSA-N 0 0 280.353 3.425 50 30 CGEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 ZINC000004488914 169972375 /nfs/dbraw/zinc/97/23/75/169972375.db2.gz UCKCPIBDXKYFKE-CQSZACIVSA-N 0 0 299.370 3.086 50 30 CGEARN CCCCOC(=O)c1cccc(OC)c1CC/C=N/O ZINC000004671147 169996366 /nfs/dbraw/zinc/99/63/66/169996366.db2.gz MZKVGIZFMXATGA-MHWRWJLKSA-N 0 0 279.336 3.045 50 30 CGEARN C/C(=N\OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004697310 170000808 /nfs/dbraw/zinc/00/08/08/170000808.db2.gz BDTZLMODDPNKDZ-LFIBNONCSA-N 0 0 284.271 3.176 50 30 CGEARN CCOc1cc(C#N)cc(Br)c1OC(=O)CC ZINC000004808063 170020618 /nfs/dbraw/zinc/02/06/18/170020618.db2.gz RVDRMJJLFWKTDC-UHFFFAOYSA-N 0 0 298.136 3.035 50 30 CGEARN C=CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1 ZINC000004842108 170028253 /nfs/dbraw/zinc/02/82/53/170028253.db2.gz APYUEVVIQAQPJQ-UHFFFAOYSA-N 0 0 279.299 3.363 50 30 CGEARN N#CC1(NC(=O)CSC2CCCC2)CCCCC1 ZINC000004877546 170035881 /nfs/dbraw/zinc/03/58/81/170035881.db2.gz JGCGIBAVEIGVOR-UHFFFAOYSA-N 0 0 266.410 3.005 50 30 CGEARN CC(=Cc1ccccc1F)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000004953387 170044685 /nfs/dbraw/zinc/04/46/85/170044685.db2.gz ADNYJSVQZTVUSS-PKNBQFBNSA-N 0 0 285.318 3.417 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(O)c1 ZINC000005156247 170071953 /nfs/dbraw/zinc/07/19/53/170071953.db2.gz HSQFWCRQYCGDOC-GQCTYLIASA-N 0 0 282.295 3.060 50 30 biogenic CGEARN C=CC[n+]1c2ccccc2sc1SC(=O)[O-] ZINC000005283182 170082510 /nfs/dbraw/zinc/08/25/10/170082510.db2.gz CFJMUEFCQRZOKU-UHFFFAOYSA-O 0 0 252.340 3.145 50 30 CGEARN CC(C)(C)N1C(=O)C/C(=N/O)C[C@@H]1c1ccc(F)cc1 ZINC000005284021 170082718 /nfs/dbraw/zinc/08/27/18/170082718.db2.gz IIUNKZTUHPNEFP-LVLBFHFTSA-N 0 0 278.327 3.118 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)s1 ZINC000005335790 170087028 /nfs/dbraw/zinc/08/70/28/170087028.db2.gz NLTLITCFPUKVJA-AATRIKPKSA-N 0 0 299.351 3.284 50 30 CGEARN C=CCNc1nnc(SCc2csc(C)n2)s1 ZINC000005784234 170139899 /nfs/dbraw/zinc/13/98/99/170139899.db2.gz ZUPPDULOOZDZJW-UHFFFAOYSA-N 0 0 284.435 3.193 50 30 CGEARN C=CCSc1nnc2c3cc(C)cc(C)c3[nH]c2n1 ZINC000006060758 170173276 /nfs/dbraw/zinc/17/32/76/170173276.db2.gz JOOWHRBQHSKXCK-UHFFFAOYSA-N 0 0 270.361 3.401 50 30 CGEARN Cc1nc2sc3c(c2c(S[C@@H](C)C#N)n1)CCC3 ZINC000006114105 170176793 /nfs/dbraw/zinc/17/67/93/170176793.db2.gz OLTAUJUJIPCHCH-ZETCQYMHSA-N 0 0 275.402 3.493 50 30 CGEARN C#CC(CC)(CC)NC(=O)COc1ccccc1Cl ZINC000006602489 170218419 /nfs/dbraw/zinc/21/84/19/170218419.db2.gz QXGCUOGYMPYIGY-UHFFFAOYSA-N 0 0 279.767 3.027 50 30 CGEARN C[C@@H](C#N)OC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000006605223 170218451 /nfs/dbraw/zinc/21/84/51/170218451.db2.gz NSCRDQFNYTUHJM-ZDUSSCGKSA-N 0 0 265.312 3.351 50 30 CGEARN CCCc1nnc(SCc2ccccc2C#N)o1 ZINC000006729979 170234727 /nfs/dbraw/zinc/23/47/27/170234727.db2.gz GDBIERFYMHQWEA-UHFFFAOYSA-N 0 0 259.334 3.186 50 30 CGEARN Cc1cc(CSc2nc(C)cc(C)c2C#N)no1 ZINC000007372674 170279722 /nfs/dbraw/zinc/27/97/22/170279722.db2.gz SLEAAXOXDLSDGX-UHFFFAOYSA-N 0 0 259.334 3.159 50 30 CGEARN N#Cc1cccc(NC(=O)CCC(=O)c2cccs2)c1 ZINC000008114988 170319640 /nfs/dbraw/zinc/31/96/40/170319640.db2.gz GYCFOEKWZDEYKY-UHFFFAOYSA-N 0 0 284.340 3.221 50 30 CGEARN C=C(C)COc1cccc(C(=O)NCc2ccco2)c1 ZINC000008570636 170341488 /nfs/dbraw/zinc/34/14/88/170341488.db2.gz GOPQRUGAAOPWAW-UHFFFAOYSA-N 0 0 271.316 3.165 50 30 CGEARN CCc1ccc(C=CC(=O)c2c(C)cc(C)[nH]c2=O)cc1 ZINC000008654085 170344389 /nfs/dbraw/zinc/34/43/89/170344389.db2.gz MTBXGPRABZJFKG-MDZDMXLPSA-N 0 0 281.355 3.450 50 30 CGEARN C=CCNC(=O)[C@H](CC)Oc1cc(C)ccc1Cl ZINC000013326031 170544590 /nfs/dbraw/zinc/54/45/90/170544590.db2.gz IVPWOXKYBOQRDJ-LBPRGKRZSA-N 0 0 267.756 3.108 50 30 CGEARN O=C(/C=C\c1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000035678841 172349504 /nfs/dbraw/zinc/34/95/04/172349504.db2.gz FWMZKAJVDZIRJE-CLTKARDFSA-N 0 0 270.259 3.451 50 30 CGEARN CCOc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C#N ZINC000038921979 174159454 /nfs/dbraw/zinc/15/94/54/174159454.db2.gz GNZKELASMNXPMU-UHFFFAOYSA-N 0 0 281.340 3.179 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000040357383 174245962 /nfs/dbraw/zinc/24/59/62/174245962.db2.gz QQFIXQAPBAZBKU-LBPRGKRZSA-N 0 0 270.254 3.127 50 30 CGEARN CC(C)(C)OC(=O)N(CCC=O)C1CCCCC1 ZINC000040443263 174263748 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/nfs/dbraw/zinc/29/74/77/368297477.db2.gz UZPZFCRZWHVVIX-UHFFFAOYSA-N 0 0 298.367 3.194 50 30 CGEARN COc1ccccc1[C@H](CC#N)c1ccc2c(c1)OCO2 ZINC000000169019 368307438 /nfs/dbraw/zinc/30/74/38/368307438.db2.gz GIHGETKYNSTIDS-CYBMUJFWSA-N 0 0 281.311 3.469 50 30 CGEARN N#Cc1cc(F)cc(F)c1NC(=O)c1cccs1 ZINC000000166573 368307475 /nfs/dbraw/zinc/30/74/75/368307475.db2.gz GGSZATNFTZGHTC-UHFFFAOYSA-N 0 0 264.256 3.150 50 30 CGEARN COc1ccc(/C=C2\COc3ccccc3C2=O)cc1 ZINC000000247510 368324317 /nfs/dbraw/zinc/32/43/17/368324317.db2.gz QTMKMLMMSDDCIP-JLHYYAGUSA-N 0 0 266.296 3.354 50 30 biogenic CGEARN CN1C(=O)C[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O ZINC000000183956 368312080 /nfs/dbraw/zinc/31/20/80/368312080.db2.gz CGTJNSYHRFIYIZ-CYBMUJFWSA-N 0 0 283.371 3.276 50 30 CGEARN C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccc(N)cc1 ZINC000000288724 368333117 /nfs/dbraw/zinc/33/31/17/368333117.db2.gz FYAPTQTVIUQTEA-XDHOZWIPSA-N 0 0 298.415 3.288 50 30 CGEARN COc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000000297291 368336324 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ZINC000000507590 368381505 /nfs/dbraw/zinc/38/15/05/368381505.db2.gz MNIJGUAWMPBPFI-GOEBONIOSA-N 0 0 283.327 3.423 50 30 CGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1 ZINC000000536106 368385124 /nfs/dbraw/zinc/38/51/24/368385124.db2.gz OZYFPYKYSRZDLS-UHFFFAOYSA-N 0 0 271.295 3.343 50 30 CGEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc(O)c1O ZINC000000587540 368391433 /nfs/dbraw/zinc/39/14/33/368391433.db2.gz VTDJZZUBQABKNY-OVCLIPMQSA-N 0 0 272.260 3.065 50 30 CGEARN COC(=O)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1 ZINC000001635387 368424760 /nfs/dbraw/zinc/42/47/60/368424760.db2.gz YLCDLTYEVOEKRA-GDNBJRDFSA-N 0 0 280.279 3.089 50 30 CGEARN Fc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001303823 368406148 /nfs/dbraw/zinc/40/61/48/368406148.db2.gz PJIYFIPMAUDXCH-OVCLIPMQSA-N 0 0 288.307 3.222 50 30 CGEARN COc1ccc(C(C#N)(CCC#N)CCC#N)cc1OC ZINC000001706104 368433159 /nfs/dbraw/zinc/43/31/59/368433159.db2.gz FXXRVYJJWSQYJV-UHFFFAOYSA-N 0 0 283.331 3.073 50 30 CGEARN Oc1ccccc1/C=N/N=C/c1ccccc1Cl ZINC000001709445 368434232 /nfs/dbraw/zinc/43/42/32/368434232.db2.gz ICABSMKUDLEVCA-CZCYGEDCSA-N 0 0 258.708 3.499 50 30 CGEARN CN(C)c1ccc(/C=N/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000001761486 368437961 /nfs/dbraw/zinc/43/79/61/368437961.db2.gz UPHRISURECPMEH-IWGRKNQJSA-N 0 0 294.402 3.272 50 30 CGEARN Cc1[nH]c(=S)c(C#N)c(C)c1C(=O)Nc1ccccc1 ZINC000002587707 368469586 /nfs/dbraw/zinc/46/95/86/368469586.db2.gz PHMWWUXKFJMFGL-UHFFFAOYSA-N 0 0 283.356 3.485 50 30 CGEARN N#Cc1cnn2c1nc(-c1ccccc1)cc2C(F)F ZINC000002752013 368475714 /nfs/dbraw/zinc/47/57/14/368475714.db2.gz NLHGSFWOAJQUDT-UHFFFAOYSA-N 0 0 270.242 3.206 50 30 CGEARN N#C[C@]1(c2ccccc2)CCC(=O)N1Cc1ccccc1 ZINC000002268916 368452047 /nfs/dbraw/zinc/45/20/47/368452047.db2.gz ZKHREHKKKDLFEU-SFHVURJKSA-N 0 0 276.339 3.228 50 30 CGEARN CC(=O)n1nc(C)cc1C(F)(F)C(F)(F)C(F)(F)F ZINC000002379327 368453239 /nfs/dbraw/zinc/45/32/39/368453239.db2.gz ZYDUSKAXWYFIHW-UHFFFAOYSA-N 0 0 292.154 3.141 50 30 CGEARN Cc1ccc(C(=O)OCc2ccc(C#N)cc2)s1 ZINC000003256689 368499365 /nfs/dbraw/zinc/49/93/65/368499365.db2.gz IFXBOHAGEBSNIG-UHFFFAOYSA-N 0 0 257.314 3.285 50 30 CGEARN Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000002884950 368484530 /nfs/dbraw/zinc/48/45/30/368484530.db2.gz OGLOEXUCMDXFDV-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000003909471 368524458 /nfs/dbraw/zinc/52/44/58/368524458.db2.gz OQMDXWUNOLJWGZ-GZTJUZNOSA-N 0 0 296.399 3.230 50 30 CGEARN CCOc1ccc(CN=Nc2nc(C)cs2)c(O)c1 ZINC000003958955 368524709 /nfs/dbraw/zinc/52/47/09/368524709.db2.gz UZCLFNGOHMCJAM-VGOFMYFVSA-N 0 0 277.349 3.002 50 30 CGEARN C=CCNc1nc(-c2c(C)nc3sccn32)cs1 ZINC000004014921 368527103 /nfs/dbraw/zinc/52/71/03/368527103.db2.gz MMHIRVLAFWRBAH-UHFFFAOYSA-N 0 0 276.390 3.426 50 30 CGEARN C=CCC1(C#N)CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004051403 368528557 /nfs/dbraw/zinc/52/85/57/368528557.db2.gz PBJUMINQJVXIKZ-UHFFFAOYSA-N 0 0 271.320 3.281 50 30 CGEARN O=C(/C=C/c1ccsc1)c1ccc(N2CCOCC2)cc1 ZINC000005129659 368561898 /nfs/dbraw/zinc/56/18/98/368561898.db2.gz QFQRGYLLVWKWFB-LZCJLJQNSA-N 0 0 299.395 3.481 50 30 CGEARN C[C@@H]1CC2=C(C[C@H]1/C=N/NC(N)=S)C(C)(C)CCC2 ZINC000008828809 368575694 /nfs/dbraw/zinc/57/56/94/368575694.db2.gz PPGJRHGXTKDCPC-JXLOGGMLSA-N 0 0 279.453 3.358 50 30 biogenic CGEARN CCCCOc1ccc(Br)cc1/C=N/O ZINC000011829303 368597399 /nfs/dbraw/zinc/59/73/99/368597399.db2.gz WLBXZPRDMVNZQN-MDWZMJQESA-N 0 0 272.142 3.436 50 30 CGEARN CCOc1ccc(/C=C\C(=O)c2cnn(C)c2C)cc1 ZINC000012357705 368609686 /nfs/dbraw/zinc/60/96/86/368609686.db2.gz UAIVOFJBQKKOCT-YFHOEESVSA-N 0 0 270.332 3.023 50 30 CGEARN Cc1ccc(C2=NOC(=O)/C2=C\c2ccccc2)cc1 ZINC000012447726 368614016 /nfs/dbraw/zinc/61/40/16/368614016.db2.gz KKCJFFDBFBWXMI-PTNGSMBKSA-N 0 0 263.296 3.340 50 30 CGEARN Cc1cccc(/N=C2/c3ccccc3N(C)C2=O)c1C ZINC000012462890 368615000 /nfs/dbraw/zinc/61/50/00/368615000.db2.gz CVIFGEOHUBUOSY-VLGSPTGOSA-N 0 0 264.328 3.401 50 30 CGEARN C[C@H]1CCCC(=CNc2ccc3c(c2)OCO3)C1=O ZINC000013127434 368643352 /nfs/dbraw/zinc/64/33/52/368643352.db2.gz UHMAKKFDRQVDAF-DFYQSJSGSA-N 0 0 259.305 3.100 50 30 CGEARN COc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1O ZINC000013137336 368645071 /nfs/dbraw/zinc/64/50/71/368645071.db2.gz MVIINFNBVZHXFF-FNORWQNLSA-N 0 0 270.284 3.003 50 30 CGEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccco3)nc2C#N)C1 ZINC000013153117 368645422 /nfs/dbraw/zinc/64/54/22/368645422.db2.gz AMVIYBUBHKBEIY-PHIMTYICSA-N 0 0 271.320 3.289 50 30 CGEARN OCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000013497433 368656307 /nfs/dbraw/zinc/65/63/07/368656307.db2.gz XOAGZOGMJPCDMI-UHFFFAOYSA-N 0 0 288.372 3.169 50 30 CGEARN COc1ccc2ccccc2c1/C=C1/C(=O)C2CCN1CC2 ZINC000016227878 368709439 /nfs/dbraw/zinc/70/94/39/368709439.db2.gz NAKVBCOIZHSAEM-ATVHPVEESA-N 0 0 293.366 3.484 50 30 CGEARN COc1cc(/C=N/O)ccc1OCc1cccc(F)c1 ZINC000016214801 368709624 /nfs/dbraw/zinc/70/96/24/368709624.db2.gz RWILEYPSQQLEAO-RQZCQDPDSA-N 0 0 275.279 3.221 50 30 CGEARN C=CCSc1nc(O)c([C@@H](C)CCC)c(=O)n1CC ZINC000013957299 368670771 /nfs/dbraw/zinc/67/07/71/368670771.db2.gz DLVAXEMZYAXRRM-JTQLQIEISA-N 0 0 282.409 3.151 50 30 CGEARN C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[nH]c1=O ZINC000017968631 368736396 /nfs/dbraw/zinc/73/63/96/368736396.db2.gz QFXYHOORQFPEGM-UHFFFAOYSA-N 0 0 278.714 3.266 50 30 CGEARN C/C(=N\N1CCN(Cc2ccccc2)CC1)c1cccs1 ZINC000017201465 368729792 /nfs/dbraw/zinc/72/97/92/368729792.db2.gz NWUIXVHDUOYZKY-OBGWFSINSA-N 0 0 299.443 3.290 50 30 CGEARN N#Cc1cnc2ccc(OC(F)F)cc2c1Cl ZINC000019435294 368753283 /nfs/dbraw/zinc/75/32/83/368753283.db2.gz PPVQLMSNIVNXMO-UHFFFAOYSA-N 0 0 254.623 3.361 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)CCc1ccccc1F ZINC000025102312 368840676 /nfs/dbraw/zinc/84/06/76/368840676.db2.gz VSCMGCMOZAQTKM-UHFFFAOYSA-N 0 0 296.345 3.289 50 30 CGEARN CCOP(=O)(/N=C1\SC[C@H](C)S1)OCC ZINC000025722455 368851576 /nfs/dbraw/zinc/85/15/76/368851576.db2.gz LTQSAUHRSCMPLD-MXMZYCHESA-N 0 0 269.328 3.392 50 30 in-vitro CGEARN COCc1cccc(C(=O)Nc2sccc2C#N)c1 ZINC000025910373 368853482 /nfs/dbraw/zinc/85/34/82/368853482.db2.gz ASGRPMIVDFHBSA-UHFFFAOYSA-N 0 0 272.329 3.018 50 30 CGEARN CC(=O)Nc1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000034719726 368978148 /nfs/dbraw/zinc/97/81/48/368978148.db2.gz ZMOHIPHNIXDSOW-HJWRWDBZSA-N 0 0 255.273 3.134 50 30 CGEARN COc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(F)cc32)c1 ZINC000032646551 368939868 /nfs/dbraw/zinc/93/98/68/368939868.db2.gz WIPHPSSMGRWEKX-ZROIWOOFSA-N 0 0 297.285 3.053 50 30 CGEARN CCOc1ncccc1CNc1cccc(F)c1C#N ZINC000032779282 368945552 /nfs/dbraw/zinc/94/55/52/368945552.db2.gz CJLJKJVFCSJNEH-UHFFFAOYSA-N 0 0 271.295 3.103 50 30 CGEARN CN(Cc1cccc(F)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000032779362 368945773 /nfs/dbraw/zinc/94/57/73/368945773.db2.gz MFLKTTQKOGOFDY-UHFFFAOYSA-N 0 0 283.306 3.361 50 30 CGEARN C=CCN1C(=O)S/C(=C\c2cccc(C)c2)C1=O ZINC000033286841 368961463 /nfs/dbraw/zinc/96/14/63/368961463.db2.gz RXAYUBLNBJZZHC-XFXZXTDPSA-N 0 0 259.330 3.217 50 30 CGEARN CN(c1ccc(C#N)c(C(F)(F)F)c1)C1CCOCC1 ZINC000036321132 369016818 /nfs/dbraw/zinc/01/68/18/369016818.db2.gz FMCFWDXKHQJNIY-UHFFFAOYSA-N 0 0 284.281 3.192 50 30 CGEARN N#Cc1cccnc1NCc1csc(Br)c1 ZINC000036394023 369019136 /nfs/dbraw/zinc/01/91/36/369019136.db2.gz XMXUEACALGENBR-UHFFFAOYSA-N 0 0 294.177 3.389 50 30 CGEARN COc1ccc([C@H](C#N)Nc2ccccc2)cc1OC ZINC000037935310 369126431 /nfs/dbraw/zinc/12/64/31/369126431.db2.gz OLMDCIZBPTZJCL-AWEZNQCLSA-N 0 0 268.316 3.381 50 30 CGEARN N#Cc1cc2c(nc1OCc1ccccc1)CCCC2 ZINC000043410275 369252221 /nfs/dbraw/zinc/25/22/21/369252221.db2.gz LXJJPXZZQFTZHY-UHFFFAOYSA-N 0 0 264.328 3.411 50 30 CGEARN C=CCn1c(C)nnc1SCCOc1ccc(F)cc1 ZINC000044865838 369271071 /nfs/dbraw/zinc/27/10/71/369271071.db2.gz KPSGSJIGIXEIIG-UHFFFAOYSA-N 0 0 293.367 3.083 50 30 CGEARN COc1ccccc1C(=O)n1cc(C#N)c2ccccc21 ZINC000049870116 369418948 /nfs/dbraw/zinc/41/89/48/369418948.db2.gz LXKCOUCNDOQWCA-UHFFFAOYSA-N 0 0 276.295 3.210 50 30 CGEARN C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)CC(C)=O ZINC000055072223 369510661 /nfs/dbraw/zinc/51/06/61/369510661.db2.gz YYWOIPNNEIXIQG-AWEZNQCLSA-N 0 0 273.376 3.125 50 30 CGEARN CC(C)c1cc(C(=O)N(CC#N)C2CC2)c2ccccc2n1 ZINC000057994602 369552114 /nfs/dbraw/zinc/55/21/14/369552114.db2.gz XNXIPUKKUPTAPG-UHFFFAOYSA-N 0 0 293.370 3.486 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)Cc1ccc(CC(C)C)cc1 ZINC000060020071 369582895 /nfs/dbraw/zinc/58/28/95/369582895.db2.gz MYZWUXVRZQFQPH-HNNXBMFYSA-N 0 0 286.419 3.436 50 30 CGEARN N#CCN(C(=O)Cc1ccc(Cl)cc1Cl)C1CC1 ZINC000060166967 369584501 /nfs/dbraw/zinc/58/45/01/369584501.db2.gz NCZQWSYPOOKFJD-UHFFFAOYSA-N 0 0 283.158 3.050 50 30 CGEARN C#Cc1cccc(NC(=O)c2cccc3cccnc32)c1 ZINC000060285882 369586090 /nfs/dbraw/zinc/58/60/90/369586090.db2.gz BEXBSEPXKSNUHF-UHFFFAOYSA-N 0 0 272.307 3.468 50 30 CGEARN N#CCNC(=O)CSc1ccc(-c2ccccc2)cc1 ZINC000069698219 369767554 /nfs/dbraw/zinc/76/75/54/369767554.db2.gz IWUSBWMXRNJBDC-UHFFFAOYSA-N 0 0 282.368 3.085 50 30 CGEARN C=CCNC(=O)Nc1cccc(OCC(F)(F)F)c1C ZINC000069687977 369768551 /nfs/dbraw/zinc/76/85/51/369768551.db2.gz SNNNOJVTJMUOFB-UHFFFAOYSA-N 0 0 288.269 3.244 50 30 CGEARN C=CCNC(=O)[C@H](C)S[C@@H](C)c1ccc(F)cc1 ZINC000074313659 369874511 /nfs/dbraw/zinc/87/45/11/369874511.db2.gz RIJLVOAOUNLBCS-QWRGUYRKSA-N 0 0 267.369 3.311 50 30 CGEARN C=CCNC(=O)[C@H](C)S[C@H](C)c1ccc(F)cc1 ZINC000074313661 369875215 /nfs/dbraw/zinc/87/52/15/369875215.db2.gz RIJLVOAOUNLBCS-MNOVXSKESA-N 0 0 267.369 3.311 50 30 CGEARN N#Cc1ccc(N2CCC[C@H]2COc2ccccc2)nc1 ZINC000079089788 369963332 /nfs/dbraw/zinc/96/33/32/369963332.db2.gz SXRBTMRNKSHGMV-HNNXBMFYSA-N 0 0 279.343 3.001 50 30 CGEARN CCOC(=O)C(C)=NNc1cc(Cl)cc(Cl)c1 ZINC000096300462 370211083 /nfs/dbraw/zinc/21/10/83/370211083.db2.gz DYHLGDFFRYBLBD-VGOFMYFVSA-N 0 0 275.135 3.344 50 30 CGEARN CC(C)(C)CC(=O)N1CCC(Nc2cccc(C#N)c2)CC1 ZINC000097080832 370222225 /nfs/dbraw/zinc/22/22/25/370222225.db2.gz SULBHFCWKHQPMY-UHFFFAOYSA-N 0 0 299.418 3.397 50 30 CGEARN N#CC1(C(=O)N2CCC[C@H](Nc3ccccc3)C2)CCCC1 ZINC000095427753 370189630 /nfs/dbraw/zinc/18/96/30/370189630.db2.gz LGBDUIMGHDCTCG-INIZCTEOSA-N 0 0 297.402 3.173 50 30 CGEARN C=C(Cl)COC(=O)c1ccc(Br)c(O)c1 ZINC000095432686 370192442 /nfs/dbraw/zinc/19/24/42/370192442.db2.gz ZOXJNUXFGVJGFA-UHFFFAOYSA-N 0 0 291.528 3.064 50 30 CGEARN CCCNC(=O)c1ccc(-c2ccccc2C#N)cc1 ZINC000096151922 370204583 /nfs/dbraw/zinc/20/45/83/370204583.db2.gz CHMAIOSQHKRPKI-UHFFFAOYSA-N 0 0 264.328 3.365 50 30 CGEARN Cc1ncsc1/C=C\C(=O)c1ccc2c(c1)OCO2 ZINC000098056064 370261188 /nfs/dbraw/zinc/26/11/88/370261188.db2.gz OMFPCLRLGKQYFJ-HYXAFXHYSA-N 0 0 273.313 3.076 50 30 CGEARN C/C(=N\[S@](=O)C(C)(C)C)c1c(F)cc(F)cc1F ZINC000100059198 370271186 /nfs/dbraw/zinc/27/11/86/370271186.db2.gz ADGUPYIHLFACOC-ULUBDBHXSA-N 0 0 277.311 3.375 50 30 CGEARN Cc1cc(=O)oc2cc(/N=C/c3cccnc3)ccc12 ZINC000100740577 370282394 /nfs/dbraw/zinc/28/23/94/370282394.db2.gz WIOWCDBIPYEKFJ-VCHYOVAHSA-N 0 0 264.284 3.247 50 30 biogenic CGEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)C(C)(C)C ZINC000100910321 370284643 /nfs/dbraw/zinc/28/46/43/370284643.db2.gz FNSXDLOZDCLFFD-ICFOKQHNSA-N 0 0 286.400 3.118 50 30 CGEARN O=C1C=C(Nc2cccc(F)c2)c2ccccc2C1=O ZINC000101100550 370287163 /nfs/dbraw/zinc/28/71/63/370287163.db2.gz OPEFNCZGEZXRJP-UHFFFAOYSA-N 0 0 267.259 3.044 50 30 CGEARN Cc1cc(F)ccc1C(=O)N[C@]1(C#N)CCC[C@H](C)C1 ZINC000134067746 371299747 /nfs/dbraw/zinc/29/97/47/371299747.db2.gz BTJZKJORONWWMB-MEDUHNTESA-N 0 0 274.339 3.336 50 30 CGEARN C[C@H](Nc1ccc(C#N)c(Cl)c1)[C@@H]1CCOC1 ZINC000134059272 371300442 /nfs/dbraw/zinc/30/04/42/371300442.db2.gz AAMRFGZTBBFOSY-GXSJLCMTSA-N 0 0 250.729 3.049 50 30 CGEARN Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000064555744 541888744 /nfs/dbraw/zinc/88/87/44/541888744.db2.gz ALXUOOUFBJIJQT-HNNXBMFYSA-N 0 0 295.342 3.140 50 30 CGEARN N#CCCN(Cc1cccnc1)CC1CCCCC1 ZINC000176009826 373547559 /nfs/dbraw/zinc/54/75/59/373547559.db2.gz YVGHCEPKCRHIMD-UHFFFAOYSA-N 0 0 257.381 3.378 50 30 CGEARN O=C(NC(C1CCC1)C1CCC1)[C@H]1CCC(=O)N1 ZINC000329223774 227362225 /nfs/dbraw/zinc/36/22/25/227362225.db2.gz YNXINTRIWHLGJW-LLVKDONJSA-N 0 0 250.342 3.031 50 30 CGEARN Cc1csc([C@H](C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076764146 541911851 /nfs/dbraw/zinc/91/18/51/541911851.db2.gz HQMIHPWGZQWDHE-GFCCVEGCSA-N 0 0 281.340 3.423 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc3c(c1)OCO3)O2 ZINC000002127366 291602566 /nfs/dbraw/zinc/60/25/66/291602566.db2.gz AWXYMGVAGFPRNB-VIZOYTHASA-N 0 0 296.278 3.046 50 30 CGEARN C[C@@H](CC#N)N1CCO[C@@H](c2nc(C(C)(C)C)cs2)C1 ZINC000222189500 376230979 /nfs/dbraw/zinc/23/09/79/376230979.db2.gz JQEBIQRPVVNTMX-NWDGAFQWSA-N 0 0 293.436 3.116 50 30 CGEARN C[C@H](COCC(F)(F)F)Nc1ccc(C#N)cc1F ZINC000263775556 190077704 /nfs/dbraw/zinc/07/77/04/190077704.db2.gz XMTHIJRIAKVCBV-MRVPVSSYSA-N 0 0 276.233 3.077 50 30 CGEARN COc1cccc(C=Nc2ccccc2C#N)c1O ZINC000252461893 377623423 /nfs/dbraw/zinc/62/34/23/377623423.db2.gz NXKJGMWKPVRYME-UHFFFAOYSA-N 0 0 252.273 3.023 50 30 CGEARN Cc1cc(C)n(N=Cc2c(O)ccc3ccccc23)c(=O)c1 ZINC000252460040 377623923 /nfs/dbraw/zinc/62/39/23/377623923.db2.gz BCWIIYITFBTJCM-UHFFFAOYSA-N 0 0 292.338 3.206 50 30 CGEARN CCC(=NNC(=S)NCc1ccco1)c1ccccc1 ZINC000252604477 377640326 /nfs/dbraw/zinc/64/03/26/377640326.db2.gz GAFBMNYEMVWIMJ-UHFFFAOYSA-N 0 0 287.388 3.058 50 30 CGEARN CC(Nc1ccccc1)=C1C(=O)ON=C1c1ccccc1 ZINC000252598918 377641185 /nfs/dbraw/zinc/64/11/85/377641185.db2.gz DEOBKYXZAMDTGR-OAHLLOKOSA-N 0 0 278.311 3.356 50 30 CGEARN C(=NNc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12 ZINC000252625483 377642558 /nfs/dbraw/zinc/64/25/58/377642558.db2.gz QKWVMNHEYIXJMJ-UHFFFAOYSA-N 0 0 275.315 3.490 50 30 CGEARN CCOC(=O)c1sc(N=NC[C@@H]2CC=CCC2)nc1C ZINC000252624173 377642754 /nfs/dbraw/zinc/64/27/54/377642754.db2.gz PIHVLXPTAZLJNE-LLVKDONJSA-N 0 0 293.392 3.382 50 30 CGEARN NC(=NOCc1sccc1Cl)c1ccsc1 ZINC000253428043 377693223 /nfs/dbraw/zinc/69/32/23/377693223.db2.gz HPNMRAVYPAGONW-UHFFFAOYSA-N 0 0 272.782 3.300 50 30 CGEARN CC1=CC(=NNC(=S)Nc2ccccc2C)CC1 ZINC000254798308 377712933 /nfs/dbraw/zinc/71/29/33/377712933.db2.gz RWZGRGBJKRBEDC-UHFFFAOYSA-N 0 0 259.378 3.378 50 30 CGEARN Cn1c2ccccc2sc1=NN=C1C[C@@H]2C=CC[C@H]12 ZINC000254405507 377708079 /nfs/dbraw/zinc/70/80/79/377708079.db2.gz OFPUYRWCWRBTFM-QWRGUYRKSA-N 0 0 269.373 3.093 50 30 CGEARN Cc1cc(C=NN2CCOCC2)c(C)n1-c1ccc(C)cc1 ZINC000254699327 377710990 /nfs/dbraw/zinc/71/09/90/377710990.db2.gz DKRXHBOACZHDJP-UHFFFAOYSA-N 0 0 297.402 3.069 50 30 CGEARN Cc1scc(C(=O)N2Cc3ccc(C#N)cc3C2)c1C ZINC000585090745 378397508 /nfs/dbraw/zinc/39/75/08/378397508.db2.gz CUJTXBNHFUDSQV-UHFFFAOYSA-N 0 0 282.368 3.393 50 30 CGEARN Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1ccc(C#N)cn1 ZINC000274283542 378802844 /nfs/dbraw/zinc/80/28/44/378802844.db2.gz IMMANSUSSZZTOP-LLVKDONJSA-N 0 0 283.379 3.386 50 30 CGEARN C[C@H](Nc1ccc(F)cc1)C(=O)Nc1sccc1C#N ZINC000028907256 256874880 /nfs/dbraw/zinc/87/48/80/256874880.db2.gz PCQPPZSDLFVVCB-VIFPVBQESA-N 0 0 289.335 3.198 50 30 CGEARN C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1sccc1C#N ZINC000028907253 256875158 /nfs/dbraw/zinc/87/51/58/256875158.db2.gz PCQPPZSDLFVVCB-SECBINFHSA-N 0 0 289.335 3.198 50 30 CGEARN C[C@@H](C1CC1)N(CCC#N)C(=O)CCc1ccsc1 ZINC000069587403 256878070 /nfs/dbraw/zinc/87/80/70/256878070.db2.gz XDKRRAXQKZFZCR-LBPRGKRZSA-N 0 0 276.405 3.221 50 30 CGEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1 ZINC000000545981 169665714 /nfs/dbraw/zinc/66/57/14/169665714.db2.gz ANIMNQUADRMWNA-CPNJWEJPSA-N 0 0 291.354 3.231 50 30 CGEARN C=CCn1c(=S)[nH]nc1Cc1c[nH]c2ccccc12 ZINC000001253399 169692895 /nfs/dbraw/zinc/69/28/95/169692895.db2.gz YRHWQGUVHXQONU-UHFFFAOYSA-N 0 0 270.361 3.199 50 30 CGEARN COc1cccc(CN(C)Cc2cc(F)ccc2C#N)c1 ZINC000095413123 184971350 /nfs/dbraw/zinc/97/13/50/184971350.db2.gz JGRWJCWVCNZISB-UHFFFAOYSA-N 0 0 284.334 3.338 50 30 CGEARN Cc1cc(Cl)ccc1N=C1NC(=N)c2ccccc21 ZINC000015224347 391933963 /nfs/dbraw/zinc/93/39/63/391933963.db2.gz MLLDCINREPVMGF-UHFFFAOYSA-N 0 0 269.735 3.446 50 30 CGEARN N#Cc1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000002766500 391915197 /nfs/dbraw/zinc/91/51/97/391915197.db2.gz BJSGDXPJYADLNY-SCZZXKLOSA-N 0 0 298.293 3.477 50 30 CGEARN Cc1ccc([C@H](OC[C@H]2CO2)c2ccccc2)cc1 ZINC000003389602 391916936 /nfs/dbraw/zinc/91/69/36/391916936.db2.gz JEFBFSPUPJAMED-IAGOWNOFSA-N 0 0 254.329 3.500 50 30 CGEARN CC[C@@H](C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O ZINC000003410475 391917122 /nfs/dbraw/zinc/91/71/22/391917122.db2.gz XQKDWOZTCSCTKC-MNOVXSKESA-N 0 0 287.388 3.372 50 30 CGEARN CC(C)n1c(SCC#N)nc2cc(Cl)ccc2c1=O ZINC000003528035 391917210 /nfs/dbraw/zinc/91/72/10/391917210.db2.gz LTHAZSKGASMFLF-UHFFFAOYSA-N 0 0 293.779 3.246 50 30 CGEARN O=C(C=C1NC=Nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000003394472 391917379 /nfs/dbraw/zinc/91/73/79/391917379.db2.gz OUBLWUTUSRJZOB-DHDCSXOGSA-N 0 0 293.282 3.272 50 30 CGEARN Cc1ccccc1CSCC(=O)N[C@](C)(C#N)C(C)C ZINC000003552735 391919052 /nfs/dbraw/zinc/91/90/52/391919052.db2.gz SIJSJKDXUCOFAY-MRXNPFEDSA-N 0 0 290.432 3.283 50 30 CGEARN C=CCc1cccc(OC)c1OCCCCn1ccnc1 ZINC000022310099 391946369 /nfs/dbraw/zinc/94/63/69/391946369.db2.gz HHKMSWGPUVKABP-UHFFFAOYSA-N 0 0 286.375 3.479 50 30 CGEARN NC(=NOCc1cc(-c2ccccc2)on1)c1ccsc1 ZINC000050820475 392067256 /nfs/dbraw/zinc/06/72/56/392067256.db2.gz XQAUQLKAJLGSIZ-UHFFFAOYSA-N 0 0 299.355 3.240 50 30 CGEARN N#CCCCSc1nnc(COc2ccc(F)cc2)o1 ZINC000065576538 392148535 /nfs/dbraw/zinc/14/85/35/392148535.db2.gz ZVBCMCUTAAZJDK-UHFFFAOYSA-N 0 0 293.323 3.184 50 30 CGEARN Cc1ccc(C)c(C(=O)CCC(=O)N(C)C2(C#N)CCC2)c1 ZINC000067683842 392159481 /nfs/dbraw/zinc/15/94/81/392159481.db2.gz DVULINQSNRZUQD-UHFFFAOYSA-N 0 0 298.386 3.171 50 30 CGEARN CCC[C@H](C#N)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000058162695 392112885 /nfs/dbraw/zinc/11/28/85/392112885.db2.gz RXEYJSKZPZHVCE-CYBMUJFWSA-N 0 0 295.386 3.469 50 30 CGEARN CC(C)CCC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C ZINC000058279205 392113635 /nfs/dbraw/zinc/11/36/35/392113635.db2.gz VOFAKPQKNBUTKR-CQSZACIVSA-N 0 0 296.374 3.095 50 30 CGEARN C=CCO[C@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1 ZINC000096419225 392252426 /nfs/dbraw/zinc/25/24/26/392252426.db2.gz FCKKVTIBYLPUFW-LLVKDONJSA-N 0 0 279.767 3.036 50 30 CGEARN CC(Nc1ccccc1O)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100094415 392263954 /nfs/dbraw/zinc/26/39/54/392263954.db2.gz MVIFPORDNBDLFA-GGHFEUGWSA-N 0 0 257.333 3.323 50 30 biogenic CGEARN CC(C)Oc1ccc([C@@H]2CCC[C@@H]2NCC#N)cc1 ZINC000328588760 392676751 /nfs/dbraw/zinc/67/67/51/392676751.db2.gz WENYXFSYNYXYOL-HOTGVXAUSA-N 0 0 258.365 3.223 50 30 CGEARN Cc1cc(NC[C@H]2CCC=CO2)nn1-c1cccc(C#N)c1 ZINC000252507437 393123971 /nfs/dbraw/zinc/12/39/71/393123971.db2.gz WLQXALLFAHMILX-MRXNPFEDSA-N 0 0 294.358 3.157 50 30 CGEARN Cc1ccc(N2CCN(/N=C/c3ccc(F)cc3)CC2)cc1 ZINC000000445837 134527043 /nfs/dbraw/zinc/52/70/43/134527043.db2.gz OGRLXBUHIPELRI-XSFVSMFZSA-N 0 0 297.377 3.290 50 30 CGEARN Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)s1 ZINC000103503968 397649306 /nfs/dbraw/zinc/64/93/06/397649306.db2.gz GLKJDTIJFQHHDD-ZDUSSCGKSA-N 0 0 298.367 3.326 50 30 CGEARN C=C(Cl)CN1CCC([C@H](O)c2ccccc2)CC1 ZINC000045914102 397627091 /nfs/dbraw/zinc/62/70/91/397627091.db2.gz KHNKWHDYBHSKBO-OAHLLOKOSA-N 0 0 265.784 3.185 50 30 CGEARN Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000000194478 292161042 /nfs/dbraw/zinc/16/10/42/292161042.db2.gz BHVWKFCIFXMRGM-UHFFFAOYSA-N 0 0 257.333 3.249 50 30 CGEARN COc1ccc([C@@H]2O[C@]23CCc2ccccc2C3=O)cc1 ZINC000000163814 286365087 /nfs/dbraw/zinc/36/50/87/286365087.db2.gz CBVVFQBKKXIOPB-ROUUACIJSA-N 0 0 280.323 3.334 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1ccc2c(c1)OCO2 ZINC000002166118 169778557 /nfs/dbraw/zinc/77/85/57/169778557.db2.gz AONVDXUULYNOEH-HNQUOIGGSA-N 0 0 294.266 3.366 50 30 CGEARN Cc1oc2ccc(OCC#N)cc2c1C(=O)OC(C)C ZINC000002279891 169784417 /nfs/dbraw/zinc/78/44/17/169784417.db2.gz FHZAKCSLWSTUQW-UHFFFAOYSA-N 0 0 273.288 3.209 50 30 CGEARN C#CCOC(=O)CCCC(=O)Nc1cccc2ccccc21 ZINC000002472242 169793662 /nfs/dbraw/zinc/79/36/62/169793662.db2.gz FVJBAAHGOOAFTM-UHFFFAOYSA-N 0 0 295.338 3.125 50 30 CGEARN CC(C)(C)[C@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1 ZINC000284127751 195985229 /nfs/dbraw/zinc/98/52/29/195985229.db2.gz CPFOWUHQJAQCKB-CQSZACIVSA-N 0 0 274.339 3.348 50 30 CGEARN Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000002884951 169841243 /nfs/dbraw/zinc/84/12/43/169841243.db2.gz OGLOEXUCMDXFDV-CYBMUJFWSA-N 0 0 280.327 3.273 50 30 CGEARN CCc1ccccc1NC(=O)c1ccc(C#N)cc1 ZINC000003557663 169896920 /nfs/dbraw/zinc/89/69/20/169896920.db2.gz RNWQKXDGDAWIRA-UHFFFAOYSA-N 0 0 250.301 3.373 50 30 CGEARN CN(/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000004826024 170024651 /nfs/dbraw/zinc/02/46/51/170024651.db2.gz HNKJFIBRAQYFRH-RVDMUPIBSA-N 0 0 255.277 3.065 50 30 CGEARN C=CCOc1cccc(C(=O)N2CCc3ccccc32)c1 ZINC000004842527 170028755 /nfs/dbraw/zinc/02/87/55/170028755.db2.gz BDVDLSDMHPNGEE-UHFFFAOYSA-N 0 0 279.339 3.454 50 30 CGEARN CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000004843121 170028954 /nfs/dbraw/zinc/02/89/54/170028954.db2.gz ZGLDHIHUUSKZOK-UHFFFAOYSA-N 0 0 294.310 3.126 50 30 CGEARN Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1[N+](=O)[O-] ZINC000004851269 170030153 /nfs/dbraw/zinc/03/01/53/170030153.db2.gz PMDYAAZWRAPPPQ-UHFFFAOYSA-N 0 0 295.298 3.222 50 30 CGEARN C=CCOc1cccc(NC(=O)Cc2ccccc2)c1 ZINC000004866899 170033332 /nfs/dbraw/zinc/03/33/32/170033332.db2.gz RQSMOLOQSCCKMT-UHFFFAOYSA-N 0 0 267.328 3.433 50 30 CGEARN C=CCOc1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000004870236 170034988 /nfs/dbraw/zinc/03/49/88/170034988.db2.gz QNAPNVQMVKVZBL-UHFFFAOYSA-N 0 0 278.311 3.375 50 30 CGEARN Cc1ccc(C(C)N=Nc2nc(C)cc(C)n2)cc1 ZINC000004872046 170034997 /nfs/dbraw/zinc/03/49/97/170034997.db2.gz QOGPUTXKRNGYHH-QGOAFFKASA-N 0 0 254.337 3.238 50 30 CGEARN O=C(/C=C/c1ccsc1)c1ccc2c(c1)OCO2 ZINC000005129156 170068958 /nfs/dbraw/zinc/06/89/58/170068958.db2.gz PTRNVFDAAZIUGG-HNQUOIGGSA-N 0 0 258.298 3.373 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 ZINC000005129086 170069238 /nfs/dbraw/zinc/06/92/38/170069238.db2.gz DXIFNBLJXZHOGP-GQCTYLIASA-N 0 0 297.266 3.220 50 30 biogenic,in-vitro CGEARN N#Cc1ccccc1COC(=O)c1c[nH]c2ccccc12 ZINC000005231488 170077746 /nfs/dbraw/zinc/07/77/46/170077746.db2.gz LVHNTUWIZCTRNT-UHFFFAOYSA-N 0 0 276.295 3.397 50 30 CGEARN C=CCn1c(-c2cccc(O)c2)cs/c1=N/N=C(C)C ZINC000005274800 170081937 /nfs/dbraw/zinc/08/19/37/170081937.db2.gz KWMLBQGIKYVXKI-BMRADRMJSA-N 0 0 287.388 3.405 50 30 CGEARN CC(C)(C)N1C(=O)C/C(=N\O)C[C@H]1/C=C/c1ccccc1 ZINC000005284015 170083001 /nfs/dbraw/zinc/08/30/01/170083001.db2.gz AMAVFPPTRZCOSJ-VNJKHTFISA-N 0 0 286.375 3.320 50 30 CGEARN CO/N=C/CC(=O)c1cnc(-c2ccccc2)s1 ZINC000005353952 170088974 /nfs/dbraw/zinc/08/89/74/170088974.db2.gz VBXJGHDNRIWDQT-OVCLIPMQSA-N 0 0 260.318 3.015 50 30 CGEARN CC(=O)Nc1ccccc1OCc1ccc(C#N)cc1 ZINC000005442505 170099316 /nfs/dbraw/zinc/09/93/16/170099316.db2.gz AQYCWLDSDBZXFW-UHFFFAOYSA-N 0 0 266.300 3.096 50 30 CGEARN COc1cc(/C=C/C(=O)c2cccs2)ccc1O ZINC000005504916 170105345 /nfs/dbraw/zinc/10/53/45/170105345.db2.gz IXGTTYGTZMHCQJ-FNORWQNLSA-N 0 0 260.314 3.358 50 30 CGEARN COc1ccccc1CN=Nc1nncc2ccccc21 ZINC000005867927 170148828 /nfs/dbraw/zinc/14/88/28/170148828.db2.gz JPRBWRZHUPOJAD-WOJGMQOQSA-N 0 0 278.315 3.084 50 30 CGEARN Cc1cc(C)nc(NC(=N)Nc2ccc3ccccc3c2)n1 ZINC000005986700 170166138 /nfs/dbraw/zinc/16/61/38/170166138.db2.gz VRKJLXJNOLVAQF-UHFFFAOYSA-N 0 0 291.358 3.305 50 30 CGEARN CC(C)(C)N=C1NC(=NC(C)(C)C)c2ccccc21 ZINC000006056754 170172576 /nfs/dbraw/zinc/17/25/76/170172576.db2.gz BEZDSETXCGGGJR-UHFFFAOYSA-N 0 0 257.381 3.380 50 30 CGEARN COc1ccccc1/C=C/C(=O)c1ccc2c(c1)OCO2 ZINC000006519388 170208798 /nfs/dbraw/zinc/20/87/98/170208798.db2.gz WLPPIQFQOIOZAI-SOFGYWHQSA-N 0 0 282.295 3.320 50 30 biogenic,in-vitro CGEARN Cc1c(C(=O)/C=C/c2ccc(OC(F)F)cc2)cnn1C ZINC000006527527 170210364 /nfs/dbraw/zinc/21/03/64/170210364.db2.gz YVHUXPXICOPQEV-VMPITWQZSA-N 0 0 292.285 3.226 50 30 CGEARN Cn1cc(C(=O)/C=C/c2cc(Br)cs2)cn1 ZINC000006925508 170255975 /nfs/dbraw/zinc/25/59/75/170255975.db2.gz FEESFXKPXSQVRW-NSCUHMNNSA-N 0 0 297.177 3.140 50 30 CGEARN CCOc1ccc2oc(C(=O)O[C@@H](C)C#N)c(C)c2c1 ZINC000007205536 170271293 /nfs/dbraw/zinc/27/12/93/170271293.db2.gz WRJFXQUDSJVEPE-VIFPVBQESA-N 0 0 273.288 3.209 50 30 CGEARN Cc1nnc(SCc2cccc(C#N)c2)n1C1CC1 ZINC000007617823 170294490 /nfs/dbraw/zinc/29/44/90/170294490.db2.gz ZGLKDJKHMLMVEV-UHFFFAOYSA-N 0 0 270.361 3.085 50 30 CGEARN O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000007745394 170300147 /nfs/dbraw/zinc/30/01/47/170300147.db2.gz OYGBQAQBDWLOHK-GQCTYLIASA-N 0 0 282.295 3.060 50 30 CGEARN COc1cccc(Nc2nnc(SCCC#N)s2)c1 ZINC000007975993 170310948 /nfs/dbraw/zinc/31/09/48/170310948.db2.gz ZTCIMYBSVOCRMR-UHFFFAOYSA-N 0 0 292.389 3.296 50 30 CGEARN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCCCC1 ZINC000008119018 170319599 /nfs/dbraw/zinc/31/95/99/170319599.db2.gz HRDBWSZKYXJJQO-LLVKDONJSA-N 0 0 291.782 3.025 50 30 CGEARN COc1cc(C(=O)/C=C/c2ccccc2F)ccc1O ZINC000008322731 170330903 /nfs/dbraw/zinc/33/09/03/170330903.db2.gz BJISXYFLYFYYCR-SOFGYWHQSA-N 0 0 272.275 3.436 50 30 CGEARN COc1cccc(-c2ccc(C#N)c(SCC#N)n2)c1 ZINC000008657066 170344236 /nfs/dbraw/zinc/34/42/36/170344236.db2.gz BSHXDJYYXGHRRN-UHFFFAOYSA-N 0 0 281.340 3.245 50 30 CGEARN Fc1cccc(NC(=S)NCc2ccccn2)c1 ZINC000008687594 170345908 /nfs/dbraw/zinc/34/59/08/170345908.db2.gz QWPQRTRZXNQTBN-UHFFFAOYSA-N 0 0 261.325 3.119 50 30 CGEARN C=CCSc1ncc(C=O)n1Cc1ccccc1 ZINC000008730149 170350595 /nfs/dbraw/zinc/35/05/95/170350595.db2.gz FSSSXHKCIGOTNE-UHFFFAOYSA-N 0 0 258.346 3.022 50 30 CGEARN N#Cc1ccccc1NC(=O)Cc1ccc(Cl)s1 ZINC000010060958 170397098 /nfs/dbraw/zinc/39/70/98/170397098.db2.gz YEWCWRLQLBADNQ-UHFFFAOYSA-N 0 0 276.748 3.454 50 30 CGEARN N#Cc1ccsc1NC(=O)Cc1ccccc1Cl ZINC000010109417 170397265 /nfs/dbraw/zinc/39/72/65/170397265.db2.gz AXQMVRJLMRPFLU-UHFFFAOYSA-N 0 0 276.748 3.454 50 30 CGEARN Cc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)c(Cl)c1 ZINC000015291098 170661495 /nfs/dbraw/zinc/66/14/95/170661495.db2.gz IEPUNHKFMFYMNO-HNNXBMFYSA-N 0 0 293.798 3.115 50 30 CGEARN N#Cc1nc(/C=C/c2cccs2)oc1NC1CC1 ZINC000016768504 170712184 /nfs/dbraw/zinc/71/21/84/170712184.db2.gz AYRGZLJLIVVFHG-AATRIKPKSA-N 0 0 257.318 3.352 50 30 CGEARN CCCCCC[NH2+]CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000025663338 171463570 /nfs/dbraw/zinc/46/35/70/171463570.db2.gz DGOGWENAHLLPKS-UHFFFAOYSA-N 0 0 287.359 3.048 50 30 CGEARN CCCc1nc(C#N)c(NCCc2ccc(OC)cc2)o1 ZINC000027664024 171528292 /nfs/dbraw/zinc/52/82/92/171528292.db2.gz MEBPNPGHJYVXBU-UHFFFAOYSA-N 0 0 285.347 3.162 50 30 CGEARN COc1ccc(OCCNc2ccccc2C#N)cc1 ZINC000032806441 171752019 /nfs/dbraw/zinc/75/20/19/171752019.db2.gz ZYQOGXICVQVQHA-UHFFFAOYSA-N 0 0 268.316 3.058 50 30 CGEARN C=CCOc1ccc(-c2nc(C(=O)NCC)cs2)cc1 ZINC000034711683 171863910 /nfs/dbraw/zinc/86/39/10/171863910.db2.gz LKQINTYOMUGFDR-UHFFFAOYSA-N 0 0 288.372 3.125 50 30 CGEARN C[C@H](C#N)OC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000035145976 172009934 /nfs/dbraw/zinc/00/99/34/172009934.db2.gz JHUXTFBNFSBLFJ-QIUOEGRZSA-N 0 0 270.115 3.462 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1NCc1cccc(C#N)c1 ZINC000035222607 172065434 /nfs/dbraw/zinc/06/54/34/172065434.db2.gz WZJBUNLDMISYFE-UHFFFAOYSA-N 0 0 283.287 3.087 50 30 CGEARN C[C@@]1(C(=O)Nc2sccc2C#N)CC1(Cl)Cl ZINC000040024652 174183851 /nfs/dbraw/zinc/18/38/51/174183851.db2.gz LJVMOYBMRBPEEO-VIFPVBQESA-N 0 0 275.160 3.142 50 30 CGEARN C=C(C)CSc1nnc(-c2ccccc2OC)n1C ZINC000040456925 174267513 /nfs/dbraw/zinc/26/75/13/174267513.db2.gz WJQXEOOGJPQQNL-UHFFFAOYSA-N 0 0 275.377 3.159 50 30 CGEARN N#Cc1cccc(NC(=O)Cc2cccc3cccnc32)c1 ZINC000040481130 174285539 /nfs/dbraw/zinc/28/55/39/174285539.db2.gz CJTCYDSMWXFLAZ-UHFFFAOYSA-N 0 0 287.322 3.288 50 30 CGEARN Cc1nnc(NCC2(c3ccccc3)CCC2)c(C#N)c1C ZINC000043533995 175062748 /nfs/dbraw/zinc/06/27/48/175062748.db2.gz ASWQZAYVBRMCCB-UHFFFAOYSA-N 0 0 292.386 3.499 50 30 CGEARN C#Cc1cccc(NC(=O)NC2CCC(C)CC2)c1 ZINC000043986162 175134754 /nfs/dbraw/zinc/13/47/54/175134754.db2.gz AADWJCQEKQHYIZ-UHFFFAOYSA-N 0 0 256.349 3.368 50 30 CGEARN COc1ccccc1C[C@@H](C)Nc1ncccc1C#N ZINC000048566272 175437644 /nfs/dbraw/zinc/43/76/44/175437644.db2.gz PLUGMTUBDGGQIR-GFCCVEGCSA-N 0 0 267.332 3.005 50 30 CGEARN CNC(=O)c1ccc(NCc2ccccc2C#N)cc1Cl ZINC000055892655 175582296 /nfs/dbraw/zinc/58/22/96/175582296.db2.gz MYGAJLMLFDHRNK-UHFFFAOYSA-N 0 0 299.761 3.183 50 30 CGEARN COc1cccc(-c2cc(C3CC3)c(C#N)c(N)n2)c1 ZINC000067973822 175804894 /nfs/dbraw/zinc/80/48/94/175804894.db2.gz OGTOJFJOTSSEEA-UHFFFAOYSA-N 0 0 265.316 3.088 50 30 CGEARN CC(C)Nc1sc(-c2ccncc2)c(N)c1C#N ZINC000071297153 176112142 /nfs/dbraw/zinc/11/21/42/176112142.db2.gz KAVNBLFFFYLIAV-UHFFFAOYSA-N 0 0 258.350 3.084 50 30 CGEARN Cc1ccc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)o1 ZINC000071760041 176261548 /nfs/dbraw/zinc/26/15/48/176261548.db2.gz UUNXAMHYOXVWAF-UHFFFAOYSA-N 0 0 293.330 3.111 50 30 CGEARN C#CC[C@@H](OC(=O)c1ccccc1F)c1ccccn1 ZINC000071905059 176295586 /nfs/dbraw/zinc/29/55/86/176295586.db2.gz MROCDKIBXOSXKL-OAHLLOKOSA-N 0 0 269.275 3.142 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1cnn(-c2ccccc2)c1 ZINC000071921852 176301188 /nfs/dbraw/zinc/30/11/88/176301188.db2.gz WPCUBUCNABUMRG-UHFFFAOYSA-N 0 0 284.363 3.302 50 30 CGEARN C=CCOc1cc(C(=O)N2CCCC2)cc2occc21 ZINC000072240266 176348034 /nfs/dbraw/zinc/34/80/34/176348034.db2.gz WUGJVQWLUCHKEX-UHFFFAOYSA-N 0 0 271.316 3.234 50 30 CGEARN C=CCn1nc(C)c(CCC(=O)N2CCCC[C@H]2C)c1C ZINC000072242969 176349628 /nfs/dbraw/zinc/34/96/28/176349628.db2.gz CKDNXTYRAIOKPN-CYBMUJFWSA-N 0 0 289.423 3.020 50 30 CGEARN CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 ZINC000001402105 416444396 /nfs/dbraw/zinc/44/43/96/416444396.db2.gz OLQULCXTQSWWNL-UHFFFAOYSA-N 0 0 282.734 3.484 50 30 CGEARN C#CCCCC(=O)NCc1c[nH]c2ccc(OC(C)C)cc12 ZINC000521396447 260076275 /nfs/dbraw/zinc/07/62/75/260076275.db2.gz ZSBSYUUAZBNGEM-UHFFFAOYSA-N 0 0 298.386 3.375 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000000500363 275031393 /nfs/dbraw/zinc/03/13/93/275031393.db2.gz ZBDDYTVOLUGPBT-FMIVXFBMSA-N 0 0 281.267 3.254 50 30 CGEARN CC(=O)C1=C(NC(=O)c2ccc(F)cc2)C[C@@H]2[C@H]1C2(C)C ZINC000000549037 275754684 /nfs/dbraw/zinc/75/46/84/275754684.db2.gz LFGTVYBDYOONMK-IUODEOHRSA-N 0 0 287.334 3.075 50 30 CGEARN CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CS1 ZINC000019873424 276151428 /nfs/dbraw/zinc/15/14/28/276151428.db2.gz ULCIGEHBDOHKIZ-UHFFFAOYSA-N 0 0 273.405 3.121 50 30 CGEARN CCC(CC)c1nc(Br)c(C#N)c(N)c1C#N ZINC000096336754 276213408 /nfs/dbraw/zinc/21/34/08/276213408.db2.gz ZGQAWAXRROKHRW-UHFFFAOYSA-N 0 0 293.168 3.073 50 30 CGEARN C=CC[C@@H]1C(=O)c2ccccc2[C@]1(O)c1ccccc1 ZINC000001426140 277881569 /nfs/dbraw/zinc/88/15/69/277881569.db2.gz UULVLFGFNGPQTQ-SJLPKXTDSA-N 0 0 264.324 3.311 50 30 CGEARN C[C@@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013140236 278452404 /nfs/dbraw/zinc/45/24/04/278452404.db2.gz SDOLIJFTCFQHDR-CSCQJOBLSA-N 0 0 292.295 3.481 50 30 CGEARN C[C@@H]1[C@@H](c2ccccc2)O[C@H](C#Cc2ccccc2)N1C ZINC000020111397 279095610 /nfs/dbraw/zinc/09/56/10/279095610.db2.gz YIEKZEKWISFCPM-LZQZEXGQSA-N 0 0 277.367 3.456 50 30 biogenic CGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004143847 280891203 /nfs/dbraw/zinc/89/12/03/280891203.db2.gz FJYGUTNPFJHHIN-LBPRGKRZSA-N 0 0 287.334 3.072 50 30 CGEARN CC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@H]12 ZINC000006257600 281071646 /nfs/dbraw/zinc/07/16/46/281071646.db2.gz MSVIYUOUFVKLEG-CZUORRHYSA-N 0 0 264.365 3.091 50 30 CGEARN Cc1ccc2ncccc2c1CN1CCC[C@@H](C#N)C1 ZINC000216342396 281171634 /nfs/dbraw/zinc/17/16/34/281171634.db2.gz LZYNOVNQWPNZPB-AWEZNQCLSA-N 0 0 265.360 3.279 50 30 CGEARN Cc1nc(C#N)c(N=NC=C2Cc3ccccc3O[C@H]2C)o1 ZINC000032508922 293155729 /nfs/dbraw/zinc/15/57/29/293155729.db2.gz UZRDFMRSRGUSQW-OAOMGELKSA-N 0 0 294.314 3.117 50 30 CGEARN N#Cc1cc(I)ccc1C(F)(F)F ZINC000114343377 294886246 /nfs/dbraw/zinc/88/62/46/294886246.db2.gz NGOPCCNDQKYEKE-UHFFFAOYSA-N 0 0 297.017 3.182 50 30 CGEARN N#Cc1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000002766711 303214449 /nfs/dbraw/zinc/21/44/49/303214449.db2.gz ZRQUKVOZSZXLAY-RYUDHWBXSA-N 0 0 292.264 3.415 50 30 CGEARN CC(=O)Nc1ccc(NC(C)=CC(=O)c2cccnc2)cc1 ZINC000004819231 326812341 /nfs/dbraw/zinc/81/23/41/326812341.db2.gz MNKRCCJXJWBQNZ-ZRDIBKRKSA-N 0 0 295.342 3.239 50 30 CGEARN Cc1cccc2nc(CNc3cccc(C#N)c3)cn21 ZINC000075147350 327123375 /nfs/dbraw/zinc/12/33/75/327123375.db2.gz XJEMOZQZJDFAFW-UHFFFAOYSA-N 0 0 262.316 3.127 50 30 CGEARN N#CCc1ccc(NC(=O)Nc2ccc(O)cc2)cc1 ZINC000097101226 329526481 /nfs/dbraw/zinc/52/64/81/329526481.db2.gz KEWVELJZCXORQT-UHFFFAOYSA-N 0 0 267.288 3.102 50 30 CGEARN Cc1ccc(C[S@](=O)CCC(C)(C)C#N)cc1C ZINC000123538472 329527804 /nfs/dbraw/zinc/52/78/04/329527804.db2.gz PSTVVJHJJMVHMU-SFHVURJKSA-N 0 0 263.406 3.492 50 30 CGEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000253497594 329963460 /nfs/dbraw/zinc/96/34/60/329963460.db2.gz VIKNJXKGJWUCNN-SFUSBHMVSA-N 0 0 298.426 3.493 50 30 biogenic,in-man CGEARN CC(C)C(=O)[C@@H](C#N)c1ccccc1Br ZINC000055333512 330381506 /nfs/dbraw/zinc/38/15/06/330381506.db2.gz UZLXMYOCTGHREB-JTQLQIEISA-N 0 0 266.138 3.281 50 30 CGEARN CC(C)(CNC(=O)C1(C#N)CCCC1)c1ccccc1F ZINC000069452137 519238693 /nfs/dbraw/zinc/23/86/93/519238693.db2.gz FSDXPCNBLVFGKG-UHFFFAOYSA-N 0 0 288.366 3.303 50 30 CGEARN CC(C)N(CCC#N)C(=O)c1ccc(-n2cccc2)cc1 ZINC000069492678 519641450 /nfs/dbraw/zinc/64/14/50/519641450.db2.gz HCSLOHZXDVBNKC-UHFFFAOYSA-N 0 0 281.359 3.242 50 30 CGEARN CC(C)[C@@H](Sc1ccccc1)C(=O)N=C1NCCS1 ZINC000060372969 519801315 /nfs/dbraw/zinc/80/13/15/519801315.db2.gz SCZNKTKMTMPXHZ-GFCCVEGCSA-N 0 0 294.445 3.022 50 30 CGEARN CCN(C)NC(=O)CCCc1nc2ccccc2s1 ZINC000328591797 520261375 /nfs/dbraw/zinc/26/13/75/520261375.db2.gz KUCDHMZLYVOCLC-UHFFFAOYSA-N 0 0 277.393 3.442 50 30 CGEARN CN(NC=CN=Nc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000004300129 523769150 /nfs/dbraw/zinc/76/91/50/523769150.db2.gz DIZJSSCHRGKQPW-MAEUFBSDSA-N 0 0 297.318 3.115 50 30 CGEARN C[C@@H](CC#N)N(C)C(=O)Nc1cccc(-n2cccc2)c1 ZINC000086285595 524339129 /nfs/dbraw/zinc/33/91/29/524339129.db2.gz GFMUSYXDNMWQDG-ZDUSSCGKSA-N 0 0 282.347 3.243 50 30 CGEARN Cc1nc(C)c(CNC(=O)[C@@H]2CCOc3ccccc32)o1 ZINC000329171651 534881509 /nfs/dbraw/zinc/88/15/09/534881509.db2.gz KQCQFUQFPLLGHO-CYBMUJFWSA-N 0 0 286.331 3.314 50 30 CGEARN N#C[C@@H](c1ccccc1)c1ccc(NC(N)=O)cc1Cl ZINC000079679108 526498064 /nfs/dbraw/zinc/49/80/64/526498064.db2.gz PPULVNBCBXUYJF-ZDUSSCGKSA-N 0 0 285.734 3.486 50 30 CGEARN CCN(CC)C(=O)c1cccc(Oc2ncccc2C#N)c1 ZINC000096452890 528078969 /nfs/dbraw/zinc/07/89/69/528078969.db2.gz JGDUQDWTZLVAAG-UHFFFAOYSA-N 0 0 295.342 3.228 50 30 CGEARN CCCCSc1ncc(CN2CCC[C@@H](C#N)C2)cn1 ZINC000097604294 528745131 /nfs/dbraw/zinc/74/51/31/528745131.db2.gz RPQGLSXBTBEUFR-ZDUSSCGKSA-N 0 0 290.436 3.104 50 30 CGEARN CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000199541032 570293586 /nfs/dbraw/zinc/29/35/86/570293586.db2.gz PKKVOMKUIRVUSN-UHFFFAOYSA-N 0 0 288.134 3.111 50 30 CGEARN COc1ccc2c(C)cc(NN=Cc3ccncc3)nc2c1 ZINC000254486012 619397195 /nfs/dbraw/zinc/39/71/95/619397195.db2.gz QNIJRXWJQYBHAZ-UHFFFAOYSA-N 0 0 292.342 3.393 50 30 CGEARN O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000033472208 624333189 /nfs/dbraw/zinc/33/31/89/624333189.db2.gz DUFGLEHWNSAJDI-ALCCZGGFSA-N 0 0 297.266 3.220 50 30 CGEARN COc1ccc(C(=O)/C=C\c2ccc3c(c2)OCCO3)cc1 ZINC000034378510 638763431 /nfs/dbraw/zinc/76/34/31/638763431.db2.gz VXOBSQJATPAHGK-WAPJZHGLSA-N 0 0 296.322 3.363 50 30 CGEARN Cc1cc(C#N)c(C[C@H]2COc3ccccc3C2)nc1C ZINC000091459534 640714570 /nfs/dbraw/zinc/71/45/70/640714570.db2.gz RJRCHOLWHMDOJS-AWEZNQCLSA-N 0 0 278.355 3.364 50 30 CGEARN CC(N=Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1 ZINC000254558897 640912937 /nfs/dbraw/zinc/91/29/37/640912937.db2.gz PQIWIPXHWKNYKE-UHFFFAOYSA-N 0 0 296.286 3.008 50 30 CGEARN CC(Nc1ccc(N)cc1)=C1C(=O)c2ccccc2C1=O ZINC000000434932 640924142 /nfs/dbraw/zinc/92/41/42/640924142.db2.gz RKZOSEOTXRRENE-UHFFFAOYSA-N 0 0 278.311 3.034 50 30 CGEARN Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(F)cc1 ZINC000096577651 230386030 /nfs/dbraw/zinc/38/60/30/230386030.db2.gz XQMNEPLLWIPYKC-CMDGGOBGSA-N 0 0 258.296 3.072 50 30 CGEARN Oc1ccccc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000004058889 230368055 /nfs/dbraw/zinc/36/80/55/230368055.db2.gz OJKPTUHPOLYREY-CNHKJKLMSA-N 0 0 281.237 3.252 50 30 CGEARN Cc1ccccc1NC=C1C(=O)c2ccccc2C1=O ZINC000100631071 230392108 /nfs/dbraw/zinc/39/21/08/230392108.db2.gz SNGUAQVSPWBYOE-UHFFFAOYSA-N 0 0 263.296 3.370 50 30 CGEARN C[C@@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CCC2=O ZINC000254071261 230401470 /nfs/dbraw/zinc/40/14/70/230401470.db2.gz RZACPWSZIQKVDY-CSJNCLCHSA-N 0 0 298.382 3.042 50 30 CGEARN C[C@H]1C[C@H]1C(=O)Nc1ccccc1SCCC#N ZINC000095953577 185041332 /nfs/dbraw/zinc/04/13/32/185041332.db2.gz KDNWLGLNGFEPAN-WDEREUQCSA-N 0 0 260.362 3.287 50 30 CGEARN N#Cc1ccc(CNc2cccc(-c3nc[nH]n3)c2)c(F)c1 ZINC000095974287 185050399 /nfs/dbraw/zinc/05/03/99/185050399.db2.gz PSEDFGFHFJAPRK-UHFFFAOYSA-N 0 0 293.305 3.095 50 30 CGEARN CCO[C@@H](C)c1nccn1Cc1cc(F)ccc1C#N ZINC000095977996 185051509 /nfs/dbraw/zinc/05/15/09/185051509.db2.gz CGSXZCACNYFYTF-NSHDSACASA-N 0 0 273.311 3.040 50 30 CGEARN CC1(C)C[C@@H](N(CC#N)Cc2ccccc2)C(C)(C)O1 ZINC000095992735 185059110 /nfs/dbraw/zinc/05/91/10/185059110.db2.gz RIQBCWJUCPCJAC-OAHLLOKOSA-N 0 0 272.392 3.358 50 30 CGEARN N#Cc1cccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)c1 ZINC000096019561 185066332 /nfs/dbraw/zinc/06/63/32/185066332.db2.gz JVGZCWLQVIBTJI-OVCLIPMQSA-N 0 0 292.269 3.042 50 30 CGEARN O=C(/C=C\c1ccsc1)c1ccc(-n2cncn2)cc1 ZINC000096845499 185117505 /nfs/dbraw/zinc/11/75/05/185117505.db2.gz CPSQYEOHYIEPGK-BHQIHCQQSA-N 0 0 281.340 3.225 50 30 CGEARN COc1ccc(/C=C\C(=O)Nc2ccc(C#N)cc2)cc1F ZINC000096891650 185125056 /nfs/dbraw/zinc/12/50/56/185125056.db2.gz NBLUOPBSLWAMGP-UITAMQMPSA-N 0 0 296.301 3.358 50 30 CGEARN CCc1nc(CSc2nnc(C)c(C)c2C#N)cs1 ZINC000096500567 529741603 /nfs/dbraw/zinc/74/16/03/529741603.db2.gz XTCHDERGTOILJU-UHFFFAOYSA-N 0 0 290.417 3.276 50 30 CGEARN COC(=O)C#C[C@H](Nc1ccccc1)c1ccccc1 ZINC000035994526 344943472 /nfs/dbraw/zinc/94/34/72/344943472.db2.gz YUHRCZGUPFIXET-INIZCTEOSA-N 0 0 265.312 3.016 50 30 CGEARN O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccsc1 ZINC000071853624 345404953 /nfs/dbraw/zinc/40/49/53/345404953.db2.gz GEZJTQRXYRTFBR-ZZXKWVIFSA-N 0 0 281.340 3.225 50 30 CGEARN CCCCS[C@H](C)C(=O)N(CCC#N)Cc1ccco1 ZINC000071794629 260273970 /nfs/dbraw/zinc/27/39/70/260273970.db2.gz CSFSACRLSICJCJ-CYBMUJFWSA-N 0 0 294.420 3.444 50 30 CGEARN CCC#Cc1ccc2c(cnn2[C@H]2CCCCO2)c1 ZINC000114546137 345966146 /nfs/dbraw/zinc/96/61/46/345966146.db2.gz FAYLJVQBPJVUKH-MRXNPFEDSA-N 0 0 254.333 3.497 50 30 CGEARN N#CCC(=O)N[C@H](c1ccc(F)cc1F)C1CCCC1 ZINC000195567507 346273821 /nfs/dbraw/zinc/27/38/21/346273821.db2.gz KDGQTBGBNZXJPG-HNNXBMFYSA-N 0 0 278.302 3.226 50 30 CGEARN C[C@H](c1ccccc1Cl)[S@@](=O)CCCC#N ZINC000195567899 346274134 /nfs/dbraw/zinc/27/41/34/346274134.db2.gz PIQNVECNLFRPRF-HWPZZCPQSA-N 0 0 255.770 3.453 50 30 CGEARN O=[N+]([O-])c1ccc(C=NNc2ccccc2[N+](=O)[O-])s1 ZINC000252462753 346391490 /nfs/dbraw/zinc/39/14/90/346391490.db2.gz VXSUKMJUKVLVJZ-UHFFFAOYSA-N 0 0 292.276 3.011 50 30 CGEARN Oc1ccc2ccccc2c1C=Nc1ncccc1O ZINC000253618443 346394862 /nfs/dbraw/zinc/39/48/62/346394862.db2.gz PSXBXJNLRFGQPO-UHFFFAOYSA-N 0 0 264.284 3.397 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)Nc1cccc(C2OCCO2)c1 ZINC000585140816 346725191 /nfs/dbraw/zinc/72/51/91/346725191.db2.gz LDMKBOGUWJGWDT-GFCCVEGCSA-N 0 0 275.348 3.273 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2nsnc2c1 ZINC000620305915 349354205 /nfs/dbraw/zinc/35/42/05/349354205.db2.gz WDXNGAGAVSCOAQ-TXEJJXNPSA-N 0 0 285.372 3.015 50 30 CGEARN COc1ccc(COc2ccc(C#N)c(F)c2)cc1 ZINC000113277981 186568623 /nfs/dbraw/zinc/56/86/23/186568623.db2.gz PLZYGXRMUHARPA-UHFFFAOYSA-N 0 0 257.264 3.285 50 30 CGEARN N#CCCN(CCC#N)Cc1cccc(Cl)c1F ZINC000152843641 188047727 /nfs/dbraw/zinc/04/77/27/188047727.db2.gz PFGXLHRQOUMFPN-UHFFFAOYSA-N 0 0 265.719 3.108 50 30 CGEARN N#Cc1ccc(-c2csc(N3CCCC3)n2)cc1 ZINC000019542495 283118949 /nfs/dbraw/zinc/11/89/49/283118949.db2.gz SGZFXLNRPRSWLU-UHFFFAOYSA-N 0 0 255.346 3.282 50 30 CGEARN N#Cc1ccc(CCC(=O)Nc2nc3c(s2)CCC3)cc1 ZINC000025769195 283138733 /nfs/dbraw/zinc/13/87/33/283138733.db2.gz MAOYJRFULGMHLF-UHFFFAOYSA-N 0 0 297.383 3.075 50 30 CGEARN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1 ZINC000000535990 283248265 /nfs/dbraw/zinc/24/82/65/283248265.db2.gz CRSVZYGPPGQECB-UHFFFAOYSA-N 0 0 298.302 3.112 50 30 CGEARN Cc1ccc([C@@H](C)Nc2ccc(C#N)cn2)cc1[N+](=O)[O-] ZINC000301598903 201090344 /nfs/dbraw/zinc/09/03/44/201090344.db2.gz UGBGCUSQYRMUTM-LLVKDONJSA-N 0 0 282.303 3.343 50 30 CGEARN C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)c1cccc(O)c1 ZINC000184015253 189374219 /nfs/dbraw/zinc/37/42/19/189374219.db2.gz AEQXFKHKPHEGRB-JTQLQIEISA-N 0 0 283.287 3.345 50 30 CGEARN CNc1oc(C23CC4CC(CC(C4)C2)C3)nc1C#N ZINC000072427532 283703939 /nfs/dbraw/zinc/70/39/39/283703939.db2.gz JDIANKGGRHYCGW-UHFFFAOYSA-N 0 0 257.337 3.056 50 30 CGEARN Cc1ccc(C(=O)O/N=C2\Sc3ccccc3C2=O)cc1 ZINC000000227541 368320068 /nfs/dbraw/zinc/32/00/68/368320068.db2.gz BBFIYSIQJNYGHB-ICFOKQHNSA-N 0 0 297.335 3.454 50 30 CGEARN N#Cc1cccc(NC(=S)Nc2ccccc2)c1 ZINC000000046424 368276959 /nfs/dbraw/zinc/27/69/59/368276959.db2.gz ZIQOMZBRUAMWTJ-UHFFFAOYSA-N 0 0 253.330 3.367 50 30 CGEARN CC(C)CNc1oc(COc2ccccc2)nc1C#N ZINC000000108482 368292543 /nfs/dbraw/zinc/29/25/43/368292543.db2.gz WQRAZJFMOCQIRA-UHFFFAOYSA-N 0 0 271.320 3.193 50 30 CGEARN COc1ccc([C@H](C#N)N2N=C(C)CC2(C)C)cc1 ZINC000000129760 368297626 /nfs/dbraw/zinc/29/76/26/368297626.db2.gz OLHVVELHLNIYFC-AWEZNQCLSA-N 0 0 257.337 3.120 50 30 CGEARN Cc1ccccc1NC(=O)N(Cc1ccco1)C(=O)CC#N ZINC000000171069 368308247 /nfs/dbraw/zinc/30/82/47/368308247.db2.gz GLGLEZNFNRTTFD-UHFFFAOYSA-N 0 0 297.314 3.062 50 30 CGEARN Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1 ZINC000000183847 368311958 /nfs/dbraw/zinc/31/19/58/368311958.db2.gz PZHGPUCWQNDUHH-UHFFFAOYSA-N 0 0 262.378 3.277 50 30 CGEARN CCc1c(C)sc(NC(=O)c2ccncc2)c1C#N ZINC000000438856 368366621 /nfs/dbraw/zinc/36/66/21/368366621.db2.gz HXISVXHERWRPBR-UHFFFAOYSA-N 0 0 271.345 3.138 50 30 CGEARN Cc1cc(C)c(/C=N/c2cccc(C(N)=O)c2)c(C)c1 ZINC000000297667 368336280 /nfs/dbraw/zinc/33/62/80/368336280.db2.gz GCCRXEBBFWKXEI-VXLYETTFSA-N 0 0 266.344 3.461 50 30 CGEARN O=C(C=C1SCCS1)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000000366662 368350490 /nfs/dbraw/zinc/35/04/90/368350490.db2.gz JBWKABXZOCXLED-ZZXKWVIFSA-N 0 0 293.369 3.499 50 30 CGEARN COC(=O)CSc1nc(C)cc(-c2ccccc2)c1C#N ZINC000000508032 368380945 /nfs/dbraw/zinc/38/09/45/368380945.db2.gz VVKZSLDCEVVRFS-UHFFFAOYSA-N 0 0 298.367 3.194 50 30 CGEARN COc1ccccc1/C=N/c1ccc(NC(C)=O)cc1 ZINC000000516881 368382631 /nfs/dbraw/zinc/38/26/31/368382631.db2.gz OYZOFJLKAZCQSF-GZTJUZNOSA-N 0 0 268.316 3.404 50 30 CGEARN Cc1cccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)c1 ZINC000000529202 368383585 /nfs/dbraw/zinc/38/35/85/368383585.db2.gz JICIZDMBKWZYFD-CYBMUJFWSA-N 0 0 283.331 3.113 50 30 CGEARN N#Cc1cn(Cc2ccccc2C#N)c2ccccc12 ZINC000000555470 368386207 /nfs/dbraw/zinc/38/62/07/368386207.db2.gz ZLEHHPSNOSSLPA-UHFFFAOYSA-N 0 0 257.296 3.433 50 30 CGEARN N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000000585080 368389904 /nfs/dbraw/zinc/38/99/04/368389904.db2.gz NDMPUNWBBRYUDJ-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN C=CCN(CC=C)C(=S)Nc1cc(C)ccc1OC ZINC000000609820 368391367 /nfs/dbraw/zinc/39/13/67/368391367.db2.gz GSTOPAAHVDDUIX-UHFFFAOYSA-N 0 0 276.405 3.374 50 30 CGEARN N#Cc1cc2c(cc1C#N)N1CCCC[C@H]1[C@@H]1CCCCN21 ZINC000001427467 368413772 /nfs/dbraw/zinc/41/37/72/368413772.db2.gz BIBNEWIOGPZHKR-HOTGVXAUSA-N 0 0 292.386 3.161 50 30 CGEARN CCCCCCCC(C(=O)OCC)C(=O)OCC ZINC000001587618 368422487 /nfs/dbraw/zinc/42/24/87/368422487.db2.gz HIJIXCXMVYTMCY-UHFFFAOYSA-N 0 0 258.358 3.089 50 30 CGEARN C=CCOc1cc2oc(=O)cc(C)c2cc1Cl ZINC000002150431 368447202 /nfs/dbraw/zinc/44/72/02/368447202.db2.gz AZRHIWMKNPQDGU-UHFFFAOYSA-N 0 0 250.681 3.320 50 30 CGEARN Cc1cc(SCC#N)n2ncc(-c3ccccc3)c2n1 ZINC000002429772 368454661 /nfs/dbraw/zinc/45/46/61/368454661.db2.gz AHBUQZMLMZHZSO-UHFFFAOYSA-N 0 0 280.356 3.320 50 30 CGEARN C=CCN[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 ZINC000003280079 368499893 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3.261 50 30 CGEARN CC(C)n1c(N)nnc1S[C@H](C)c1cccc(C#N)c1 ZINC000225450592 376311560 /nfs/dbraw/zinc/31/15/60/376311560.db2.gz HMGREICOUUAEAJ-SNVBAGLBSA-N 0 0 287.392 3.166 50 30 CGEARN C=C1CC/C(=N/O)[C@](C)(NO)CC[C@@H]2[C@@H]1CC2(C)C ZINC000229759969 376471887 /nfs/dbraw/zinc/47/18/87/376471887.db2.gz OVUMAORDFYWCGK-QLIAXENZSA-N 0 0 266.385 3.347 50 30 CGEARN N#CCN[C@H]1CCC[C@H]1c1cccc(C(F)(F)F)c1 ZINC000241693841 376778711 /nfs/dbraw/zinc/77/87/11/376778711.db2.gz QIDBZDMQTZOFRF-STQMWFEESA-N 0 0 268.282 3.455 50 30 CGEARN CC(C)Oc1cccc(OCCN2CCC[C@@H](C#N)C2)c1 ZINC000244708291 376795440 /nfs/dbraw/zinc/79/54/40/376795440.db2.gz KRBWYTUGQJBHIX-HNNXBMFYSA-N 0 0 288.391 3.088 50 30 CGEARN CC[C@@H](NC(=O)c1ccccc1C#N)c1ccc(C)cn1 ZINC000244633249 376793320 /nfs/dbraw/zinc/79/33/20/376793320.db2.gz FZTGQIAOTWMARC-OAHLLOKOSA-N 0 0 279.343 3.143 50 30 CGEARN Cc1cccc(C)c1NC(=S)NN=Cc1cccnc1 ZINC000245263818 376802150 /nfs/dbraw/zinc/80/21/50/376802150.db2.gz BAOOCFCVLFRUPS-UHFFFAOYSA-N 0 0 284.388 3.019 50 30 CGEARN Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)CC#N ZINC000567658969 377508381 /nfs/dbraw/zinc/50/83/81/377508381.db2.gz YSUMLUVFQFTTRZ-AWEZNQCLSA-N 0 0 258.365 3.454 50 30 CGEARN CCOC(=O)c1ccc(NC(=O)ON=C(Cl)CC)cc1 ZINC000252430908 377622493 /nfs/dbraw/zinc/62/24/93/377622493.db2.gz RRKPDTLSYBKQCA-UHFFFAOYSA-N 0 0 298.726 3.374 50 30 CGEARN Cc1ccc(N=Cc2ccccc2[N+](=O)[O-])c(O)c1 ZINC000252461641 377624029 /nfs/dbraw/zinc/62/40/29/377624029.db2.gz NETZPRLPGGTXCV-UHFFFAOYSA-N 0 0 256.261 3.359 50 30 CGEARN CC(=NN=c1ccc2ccccc2[nH]1)c1ccccn1 ZINC000254783858 377713493 /nfs/dbraw/zinc/71/34/93/377713493.db2.gz ZHXBMYNQHKXYCJ-UHFFFAOYSA-N 0 0 262.316 3.466 50 30 CGEARN Brc1ccccc1C=NN1CCCCC1 ZINC000254625789 377711192 /nfs/dbraw/zinc/71/11/92/377711192.db2.gz YXOIBEOYBAPCPJ-UHFFFAOYSA-N 0 0 267.170 3.269 50 30 CGEARN C=C(C)CN(Cc1ccccc1)C(=O)Cc1cnc(C)o1 ZINC000585129237 378398462 /nfs/dbraw/zinc/39/84/62/378398462.db2.gz CJBRNARHTIERFU-UHFFFAOYSA-N 0 0 284.359 3.130 50 30 CGEARN Cc1c(Cl)cccc1-c1ccc(/C=N/n2cnnc2)o1 ZINC000000052809 169518824 /nfs/dbraw/zinc/51/88/24/169518824.db2.gz PIPBZUGZTIFYNV-CNHKJKLMSA-N 0 0 286.722 3.382 50 30 CGEARN COc1ccc(OC)c(C=C2C(=O)c3ccccc3C2=O)c1 ZINC000000076890 169528134 /nfs/dbraw/zinc/52/81/34/169528134.db2.gz ABXCAOMREPMPCD-UHFFFAOYSA-N 0 0 294.306 3.166 50 30 CGEARN O=C1Nc2ccccc2/C1=N\c1ccc(Cl)cc1 ZINC000017858403 284929581 /nfs/dbraw/zinc/92/95/81/284929581.db2.gz CPOOLXVTWFEFNO-UHFFFAOYSA-N 0 0 256.692 3.413 50 30 in-vivo CGEARN N#Cc1cccc(NC(=O)Nc2cc(F)ccc2F)c1 ZINC000051354410 184565632 /nfs/dbraw/zinc/56/56/32/184565632.db2.gz SOJLVPOLHINEJL-UHFFFAOYSA-N 0 0 273.242 3.480 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C\c1cc(F)c(F)c(F)c1 ZINC000216619179 285015941 /nfs/dbraw/zinc/01/59/41/285015941.db2.gz KIAKQPGZWYNNPN-ACAGNQJTSA-N 0 0 292.212 3.426 50 30 CGEARN Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N ZINC000000794373 291857001 /nfs/dbraw/zinc/85/70/01/291857001.db2.gz NCYFANLOHWSIMS-UHFFFAOYSA-N 0 0 292.260 3.345 50 30 CGEARN O=C(/C=C\c1cnc(-c2ccccc2)nc1)c1cccnc1 ZINC000096308909 256773401 /nfs/dbraw/zinc/77/34/01/256773401.db2.gz COXQVZVGYXODFE-HJWRWDBZSA-N 0 0 287.322 3.435 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)/C=C\c1cccc(F)c1 ZINC000096543658 533497552 /nfs/dbraw/zinc/49/75/52/533497552.db2.gz SZRSNULTEJROPV-VURMDHGXSA-N 0 0 297.285 3.325 50 30 CGEARN COc1ccccc1NC(=O)Oc1ccc(C#N)cc1 ZINC000000398113 391908934 /nfs/dbraw/zinc/90/89/34/391908934.db2.gz HZXAAZHJCXFSMZ-UHFFFAOYSA-N 0 0 268.272 3.178 50 30 CGEARN Cc1cc2ncn(-c3ccc([N+](=O)[O-])cc3C#N)c2cc1C ZINC000003443308 391916942 /nfs/dbraw/zinc/91/69/42/391916942.db2.gz XJTMCNWCCGTJSI-UHFFFAOYSA-N 0 0 292.298 3.422 50 30 CGEARN CC(C)(O)C#Cc1ccc(C=NNc2ccccc2)cc1 ZINC000004362709 391920962 /nfs/dbraw/zinc/92/09/62/391920962.db2.gz OIVAUUDNJKWDEK-XMHGGMMESA-N 0 0 278.355 3.255 50 30 CGEARN N#Cc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1 ZINC000004773435 391921340 /nfs/dbraw/zinc/92/13/40/391921340.db2.gz BSTUZINYPWWSIQ-UHFFFAOYSA-N 0 0 278.340 3.239 50 30 CGEARN CCNC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000013658342 391931092 /nfs/dbraw/zinc/93/10/92/391931092.db2.gz JSCCPKMIHIFMSB-MRVPVSSYSA-N 0 0 279.434 3.462 50 30 CGEARN C=CCCO[C@@H](C)C(=O)Nc1nc(-c2ccco2)cs1 ZINC000049341854 392044837 /nfs/dbraw/zinc/04/48/37/392044837.db2.gz XZERFBFRNXFNIM-JTQLQIEISA-N 0 0 292.360 3.323 50 30 CGEARN C=CCN(Cc1nccs1)Cc1ccccc1OC ZINC000055413049 392096928 /nfs/dbraw/zinc/09/69/28/392096928.db2.gz YAFLOTASAKXEJH-UHFFFAOYSA-N 0 0 274.389 3.340 50 30 CGEARN C[C@@H](CC#N)N(C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000063094266 392134712 /nfs/dbraw/zinc/13/47/12/392134712.db2.gz GPFUARWEVMZVEB-VIFPVBQESA-N 0 0 270.254 3.080 50 30 CGEARN N#CCCN(CC1CC1)C(=O)Cc1ccc(Cl)cc1 ZINC000071185090 392188387 /nfs/dbraw/zinc/18/83/87/392188387.db2.gz MGXWQJOHZCTDBR-UHFFFAOYSA-N 0 0 276.767 3.035 50 30 CGEARN COC(=O)c1ccc(/C=C\C(=O)c2ccc(F)cc2)o1 ZINC000096313848 392247996 /nfs/dbraw/zinc/24/79/96/392247996.db2.gz OBKYIWMVOHZRAS-VURMDHGXSA-N 0 0 274.247 3.101 50 30 CGEARN N#Cc1ccnc(N2CCC[C@@H]2c2cccc(F)c2)c1 ZINC000283487136 392305739 /nfs/dbraw/zinc/30/57/39/392305739.db2.gz HNAFQNBYHUKTLN-OAHLLOKOSA-N 0 0 267.307 3.434 50 30 CGEARN Cc1cc(NC[C@@H]2CCC=CO2)nn1-c1cccc(C#N)c1 ZINC000252507436 393124271 /nfs/dbraw/zinc/12/42/71/393124271.db2.gz WLQXALLFAHMILX-INIZCTEOSA-N 0 0 294.358 3.157 50 30 CGEARN Cc1ccc(/C=N\N2CCN(c3ccc(C)cc3)CC2)cc1 ZINC000013113985 292042026 /nfs/dbraw/zinc/04/20/26/292042026.db2.gz QJTCQSKASBGRBR-HKWRFOASSA-N 0 0 293.414 3.460 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C\c1ccccc1)CO2 ZINC000096993433 286386051 /nfs/dbraw/zinc/38/60/51/286386051.db2.gz OWATYAZLQOTHEU-LCYFTJDESA-N 0 0 266.296 3.354 50 30 CGEARN COc1ccccc1/C=C1\Oc2c(ccc(O)c2C)C1=O ZINC000026461466 286489575 /nfs/dbraw/zinc/48/95/75/286489575.db2.gz NGXUIQKQVIBFIN-DHDCSXOGSA-N 0 0 282.295 3.325 50 30 CGEARN Cc1ccc(CCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001726708 169751354 /nfs/dbraw/zinc/75/13/54/169751354.db2.gz DBLJZZQZTIXACJ-UHFFFAOYSA-N 0 0 290.384 3.251 50 30 CGEARN C=CCc1cccc2cc(C(=O)N3CCCCC3)c(=O)oc21 ZINC000002485674 169794634 /nfs/dbraw/zinc/79/46/34/169794634.db2.gz GJSPBJAPVDEEKJ-UHFFFAOYSA-N 0 0 297.354 3.148 50 30 CGEARN N#Cc1ccc(C(=O)c2cccc(CN3CC=CC3)c2)cc1 ZINC000002515385 169798809 /nfs/dbraw/zinc/79/88/09/169798809.db2.gz LGSDGFCBJZPKAM-UHFFFAOYSA-N 0 0 288.350 3.161 50 30 CGEARN CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1 ZINC000002766486 169827543 /nfs/dbraw/zinc/82/75/43/169827543.db2.gz KUFKONXSKUORQN-IUCAKERBSA-N 0 0 272.274 3.088 50 30 CGEARN CCc1cccc(OCC(=O)Nc2ccccc2C#N)c1 ZINC000003357927 169882504 /nfs/dbraw/zinc/88/25/04/169882504.db2.gz XQBFGIIEYDAJEU-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004583073 169986923 /nfs/dbraw/zinc/98/69/23/169986923.db2.gz ZCYRGWKSPLAGLP-UHFFFAOYSA-N 0 0 295.726 3.454 50 30 CGEARN CC1=NN([C@@H](C#N)c2ccc(N(C)C)cc2)C(C)(C)C1 ZINC000004709299 170002766 /nfs/dbraw/zinc/00/27/66/170002766.db2.gz HHCHDTVHWLESFJ-HNNXBMFYSA-N 0 0 270.380 3.177 50 30 CGEARN COc1cccc(C(=O)C=CNc2ccccc2[N+](=O)[O-])c1 ZINC000004819978 170023192 /nfs/dbraw/zinc/02/31/92/170023192.db2.gz SJTBDNQAWHYCKT-KTKRTIGZSA-N 0 0 298.298 3.412 50 30 CGEARN CCOc1cc(C#N)ccc1OCCOc1ccccc1 ZINC000004839942 170027432 /nfs/dbraw/zinc/02/74/32/170027432.db2.gz CHJIAEUCLIRCSU-UHFFFAOYSA-N 0 0 283.327 3.415 50 30 CGEARN C[C@@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1 ZINC000004862999 170032314 /nfs/dbraw/zinc/03/23/14/170032314.db2.gz SFECSRDBATWEHZ-BANARVHJSA-N 0 0 283.327 3.040 50 30 CGEARN C=CCNc1nc(-c2ccc(OC(C)=O)cc2)cs1 ZINC000005064208 170063067 /nfs/dbraw/zinc/06/30/67/170063067.db2.gz XAXKCIWBJXXWTE-UHFFFAOYSA-N 0 0 274.345 3.333 50 30 CGEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)c1ccc(F)cc1 ZINC000005629817 170121936 /nfs/dbraw/zinc/12/19/36/170121936.db2.gz NOHFSOCPUODSJG-LLVKDONJSA-N 0 0 299.301 3.356 50 30 CGEARN C=C(C)Cn1c(COc2ccccc2)n[nH]c1=S ZINC000005685824 170129007 /nfs/dbraw/zinc/12/90/07/170129007.db2.gz TXNWUQMHKIYXJK-UHFFFAOYSA-N 0 0 261.350 3.096 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccc(O)c(OC)c1)C2=O ZINC000005960278 170162900 /nfs/dbraw/zinc/16/29/00/170162900.db2.gz DQAUPRMHFBTWDC-PXNMLYILSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000006399033 170198369 /nfs/dbraw/zinc/19/83/69/170198369.db2.gz FMLFSBCSFZQMBI-UHFFFAOYSA-N 0 0 277.330 3.383 50 30 CGEARN Cc1cc2ccccn2c1/C=C\C(=O)C(F)(F)F ZINC000006404376 170199237 /nfs/dbraw/zinc/19/92/37/170199237.db2.gz ONRKSXNCMWHAGM-WAYWQWQTSA-N 0 0 253.223 3.392 50 30 CGEARN Cn1nccc1C(=O)/C=C/c1c(F)cccc1Cl ZINC000006925467 170255986 /nfs/dbraw/zinc/25/59/86/170255986.db2.gz QTJRKINAVGYGMK-AATRIKPKSA-N 0 0 264.687 3.109 50 30 CGEARN Cc1cccc(O[C@@H](C)C(=O)Nc2sccc2C#N)c1 ZINC000007796767 170303512 /nfs/dbraw/zinc/30/35/12/170303512.db2.gz XRFJCXCBNVLBMJ-NSHDSACASA-N 0 0 286.356 3.334 50 30 CGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(F)c(F)c1 ZINC000007927543 170307958 /nfs/dbraw/zinc/30/79/58/170307958.db2.gz OMDDAGCXOLMJFB-CQSZACIVSA-N 0 0 298.358 3.111 50 30 CGEARN CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC2)n1 ZINC000007995266 170312671 /nfs/dbraw/zinc/31/26/71/170312671.db2.gz UABKBGZMTVFYHG-UHFFFAOYSA-N 0 0 296.399 3.337 50 30 CGEARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccn1 ZINC000008053728 170316546 /nfs/dbraw/zinc/31/65/46/170316546.db2.gz ZCGOPSOCMIMPJC-SNVBAGLBSA-N 0 0 268.276 3.035 50 30 CGEARN C=CCNc1oc(/C=C/c2cccc(OC)c2)nc1C#N ZINC000008494519 170338103 /nfs/dbraw/zinc/33/81/03/170338103.db2.gz NSOGSCXSNPQEMF-BQYQJAHWSA-N 0 0 281.315 3.323 50 30 CGEARN C#CC(CC)(CC)NC(=S)Nc1cccc(C(C)=O)c1 ZINC000008683481 170345385 /nfs/dbraw/zinc/34/53/85/170345385.db2.gz OPLZHSYKHCQXCE-UHFFFAOYSA-N 0 0 288.416 3.368 50 30 CGEARN Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(F)c1 ZINC000009219088 170367269 /nfs/dbraw/zinc/36/72/69/170367269.db2.gz QSARZANBOXHZNG-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN N#Cc1ccc(CNc2ccccc2N2CCCC2=O)cc1 ZINC000009368826 170374549 /nfs/dbraw/zinc/37/45/49/170374549.db2.gz MBWOTPZESGALKS-UHFFFAOYSA-N 0 0 291.354 3.297 50 30 CGEARN C[C@H](c1ccccc1)N(C)CC(=O)Nc1cccc(C#N)c1 ZINC000009387758 170376097 /nfs/dbraw/zinc/37/60/97/170376097.db2.gz KQULGHSATAYUDA-CQSZACIVSA-N 0 0 293.370 3.190 50 30 CGEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccsc1 ZINC000010131082 170398611 /nfs/dbraw/zinc/39/86/11/170398611.db2.gz MZVQDVLAPCIKPF-LBPRGKRZSA-N 0 0 299.399 3.079 50 30 CGEARN O=c1[nH]c2ccccc2nc1N=NC=CCc1ccccc1 ZINC000012959440 170523414 /nfs/dbraw/zinc/52/34/14/170523414.db2.gz LTBWHGDBFKIOOV-CVVJEMIOSA-N 0 0 290.326 3.034 50 30 CGEARN N/C(=N\O)c1cccc(COc2ccc(Cl)cc2)c1 ZINC000014807992 170646228 /nfs/dbraw/zinc/64/62/28/170646228.db2.gz JYYYTALSCYDEFC-UHFFFAOYSA-N 0 0 276.723 3.014 50 30 CGEARN Cc1cc(Cl)ccc1NCC(=O)N[C@](C)(C#N)C(C)C ZINC000015290359 170661582 /nfs/dbraw/zinc/66/15/82/170661582.db2.gz TWKLWWUUTGTIBN-OAHLLOKOSA-N 0 0 293.798 3.115 50 30 CGEARN CC(=NOC(=O)Nc1ccc(Cl)cc1)c1nonc1C ZINC000015938260 170683208 /nfs/dbraw/zinc/68/32/08/170683208.db2.gz PDMPWFJDHJAQER-CHHVJCJISA-N 0 0 294.698 3.004 50 30 CGEARN Cc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 ZINC000020589584 171260693 /nfs/dbraw/zinc/26/06/93/171260693.db2.gz NTMIHNNMAFKBIP-UHFFFAOYSA-N 0 0 278.359 3.148 50 30 CGEARN C=C(C)Cn1c(CCCCCNC(C)=O)nc2ccccc21 ZINC000020868238 171276920 /nfs/dbraw/zinc/27/69/20/171276920.db2.gz FCCYADFVDLWBND-UHFFFAOYSA-N 0 0 299.418 3.461 50 30 CGEARN CCN(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000024002033 171429949 /nfs/dbraw/zinc/42/99/49/171429949.db2.gz CIVNDNXAXAAYMQ-UHFFFAOYSA-N 0 0 268.291 3.364 50 30 CGEARN C=CCOc1ccccc1C(=O)Nc1cccc(C)n1 ZINC000030557462 171618509 /nfs/dbraw/zinc/61/85/09/171618509.db2.gz LMBTVBUIRHQHGH-UHFFFAOYSA-N 0 0 268.316 3.207 50 30 CGEARN CCCCCCNC(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000031104560 171630745 /nfs/dbraw/zinc/63/07/45/171630745.db2.gz NQBRJRZIQTTWRM-ZDUSSCGKSA-N 0 0 273.380 3.499 50 30 CGEARN N#Cc1ccc(NCCSC(F)(F)F)c([N+](=O)[O-])c1 ZINC000032935554 171764557 /nfs/dbraw/zinc/76/45/57/171764557.db2.gz VNVUIRUTQGOXDP-UHFFFAOYSA-N 0 0 291.254 3.131 50 30 CGEARN COc1ccc(O)c(C(=O)/C=C\c2ccccc2OC)c1 ZINC000035681494 172353522 /nfs/dbraw/zinc/35/35/22/172353522.db2.gz XYLTVAMWWGAIFM-CLFYSBASSA-N 0 0 284.311 3.306 50 30 CGEARN CCOC(=O)C(C)=NNc1ccc(Cl)cc1Cl ZINC000039193452 174165062 /nfs/dbraw/zinc/16/50/62/174165062.db2.gz CCBSEJLPFKKOOW-VGOFMYFVSA-N 0 0 275.135 3.344 50 30 CGEARN C=CCNC(=O)[C@H](C)Oc1cccc(C(C)(C)C)c1 ZINC000039995766 174181591 /nfs/dbraw/zinc/18/15/91/174181591.db2.gz YLNNYCSTWNSYAZ-LBPRGKRZSA-N 0 0 261.365 3.054 50 30 CGEARN Cn1cc(/C=C/C(=O)c2ccc(Cl)s2)cn1 ZINC000040034697 174184027 /nfs/dbraw/zinc/18/40/27/174184027.db2.gz KJACZOHKAAYNJZ-NSCUHMNNSA-N 0 0 252.726 3.031 50 30 CGEARN CC[C@@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000040104339 174191079 /nfs/dbraw/zinc/19/10/79/174191079.db2.gz UUZLUYQESDQRFF-MRVPVSSYSA-N 0 0 251.717 3.132 50 30 CGEARN CS[C@@H](C)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000042879565 174901616 /nfs/dbraw/zinc/90/16/16/174901616.db2.gz HASQDFKHQAMJPJ-ZDUSSCGKSA-N 0 0 296.395 3.171 50 30 CGEARN c1ccc2nc(N=NC3CCC4(CC3)OCCO4)ccc2c1 ZINC000043913360 175124171 /nfs/dbraw/zinc/12/41/71/175124171.db2.gz CLCZCNAEYBYZSC-UHFFFAOYSA-N 0 0 297.358 3.320 50 30 CGEARN N#CC1(C(=O)NCCC2=CCCCC2)CCCCC1 ZINC000044385388 175169827 /nfs/dbraw/zinc/16/98/27/175169827.db2.gz QYCUKYRMOIUODM-UHFFFAOYSA-N 0 0 260.381 3.467 50 30 CGEARN N#Cc1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1 ZINC000044446510 175176113 /nfs/dbraw/zinc/17/61/13/175176113.db2.gz CANHEYQSQOIMBL-UHFFFAOYSA-N 0 0 282.368 3.425 50 30 CGEARN CN(C)/C=C/c1onc(-c2ccccc2Cl)c1C#N ZINC000049952259 175505368 /nfs/dbraw/zinc/50/53/68/175505368.db2.gz OUDUSMQNUHFWFZ-BQYQJAHWSA-N 0 0 273.723 3.399 50 30 CGEARN C=C(C)CN(CC)C(=O)c1cccc2ncccc21 ZINC000065576902 175751906 /nfs/dbraw/zinc/75/19/06/175751906.db2.gz NYGXUOUZZGCPKK-UHFFFAOYSA-N 0 0 254.333 3.273 50 30 CGEARN C=CCn1cc(-c2cc(C3CCC3)nc(N)c2C#N)c(C)n1 ZINC000067855474 175798017 /nfs/dbraw/zinc/79/80/17/175798017.db2.gz WICCGTNIODJWDA-UHFFFAOYSA-N 0 0 293.374 3.161 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1 ZINC000071795747 176264503 /nfs/dbraw/zinc/26/45/03/176264503.db2.gz OWDXJXAMXYNRAT-LSDHHAIUSA-N 0 0 280.302 3.440 50 30 CGEARN C#CC[C@@H](OC(=O)c1ccsc1)c1ccccn1 ZINC000071905051 176295791 /nfs/dbraw/zinc/29/57/91/176295791.db2.gz CIXVJADNFXOLIB-CYBMUJFWSA-N 0 0 257.314 3.065 50 30 CGEARN C#CC[C@H](OC(=O)c1ccsc1)c1ccccn1 ZINC000071905050 176295899 /nfs/dbraw/zinc/29/58/99/176295899.db2.gz CIXVJADNFXOLIB-ZDUSSCGKSA-N 0 0 257.314 3.065 50 30 CGEARN C=CCOc1cc(C(=O)NC(C)C)cc2occc21 ZINC000072240234 176347858 /nfs/dbraw/zinc/34/78/58/176347858.db2.gz RGNYGPXUIJMPFB-UHFFFAOYSA-N 0 0 259.305 3.136 50 30 CGEARN Cn1cc(C(=O)/C=C/c2ccccc2Br)cn1 ZINC000049151421 416466583 /nfs/dbraw/zinc/46/65/83/416466583.db2.gz OBKMTINJGCXXOJ-VOTSOKGWSA-N 0 0 291.148 3.079 50 30 CGEARN C[C@]1(C(=O)Nc2cccc(OCC#N)c2)CC1(Cl)Cl ZINC000049297397 416468973 /nfs/dbraw/zinc/46/89/73/416468973.db2.gz AQXYIESFNHFOCA-GFCCVEGCSA-N 0 0 299.157 3.111 50 30 CGEARN CCn1cc(C(=O)/C=C/c2cc(C)ccc2OC)cn1 ZINC000049274813 416469209 /nfs/dbraw/zinc/46/92/09/416469209.db2.gz BQRTYRUXJKCADD-VOTSOKGWSA-N 0 0 270.332 3.116 50 30 CGEARN COc1ccsc1C(=O)N[C@H](C#N)c1ccccc1C ZINC000079352580 177470896 /nfs/dbraw/zinc/47/08/96/177470896.db2.gz GPDFFBJADCIPEE-GFCCVEGCSA-N 0 0 286.356 3.060 50 30 CGEARN N#C[C@@H](c1cccc(Br)c1)N1CCCC1 ZINC000019934799 260115693 /nfs/dbraw/zinc/11/56/93/260115693.db2.gz NWECANNPNTUNGB-LBPRGKRZSA-N 0 0 265.154 3.110 50 30 CGEARN CC1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000000509734 276194903 /nfs/dbraw/zinc/19/49/03/276194903.db2.gz UEPFKVBTDNIUBV-UHFFFAOYSA-N 0 0 289.762 3.248 50 30 CGEARN CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O ZINC000013123617 276300220 /nfs/dbraw/zinc/30/02/20/276300220.db2.gz YPCNWPJSHMBZDB-ICFOKQHNSA-N 0 0 267.284 3.070 50 30 CGEARN CN1c2ccccc2/C(=C\c2cccc(C#N)c2)C1=O ZINC000096939740 277216886 /nfs/dbraw/zinc/21/68/86/277216886.db2.gz VICBIEFAQWJILP-XNTDXEJSSA-N 0 0 260.296 3.075 50 30 CGEARN 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CGEARN C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000001391886 368410232 /nfs/dbraw/zinc/41/02/32/368410232.db2.gz REVHNBJGBPSKTN-UHFFFAOYSA-N 0 0 270.719 3.226 50 30 CGEARN C=C(C)C(=O)OCC(=O)Nc1c(Cl)cccc1Cl ZINC000003331817 368502606 /nfs/dbraw/zinc/50/26/06/368502606.db2.gz ZFOUQHVZYIATAT-UHFFFAOYSA-N 0 0 288.130 3.051 50 30 CGEARN CCCOc1ccc(-c2nc(C#N)c(NC)o2)cc1 ZINC000002865650 368483169 /nfs/dbraw/zinc/48/31/69/368483169.db2.gz RLXFVBKZOOEHOB-UHFFFAOYSA-N 0 0 257.293 3.044 50 30 CGEARN CC(C)NC=CC(=O)c1ccc(Br)cc1 ZINC000002976867 368486997 /nfs/dbraw/zinc/48/69/97/368486997.db2.gz OTXPZPJRXCYPOW-BQYQJAHWSA-N 0 0 268.154 3.144 50 30 CGEARN O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000004011010 368525725 /nfs/dbraw/zinc/52/57/25/368525725.db2.gz YJEIEGLLAVVHEL-SOFGYWHQSA-N 0 0 266.296 3.354 50 30 CGEARN N#Cc1c(NC(=O)c2cccs2)oc2cccnc12 ZINC000004052778 368528712 /nfs/dbraw/zinc/52/87/12/368528712.db2.gz RCBIDKYYSPRWKJ-UHFFFAOYSA-N 0 0 269.285 3.013 50 30 CGEARN C=C(C)CN1N=C(c2ccccc2)[C@H]2C=CC=C[C@H]2C1=O ZINC000004105637 368531273 /nfs/dbraw/zinc/53/12/73/368531273.db2.gz DAEXFLUIBBFCFF-JKSUJKDBSA-N 0 0 278.355 3.167 50 30 CGEARN C#C[C@@H](C)O[C@]1(c2ccccc2)OC(=O)c2ccccc21 ZINC000004131920 368532844 /nfs/dbraw/zinc/53/28/44/368532844.db2.gz NWSNBLILLVSVIO-FZKQIMNGSA-N 0 0 278.307 3.096 50 30 CGEARN C[C@@H](C#N)Sc1ncnc2sc3c(c21)CCC3 ZINC000003485923 368508842 /nfs/dbraw/zinc/50/88/42/368508842.db2.gz JBSDUXRWBDYOGT-ZETCQYMHSA-N 0 0 261.375 3.184 50 30 CGEARN O=C1CS/C(=N\c2ccccc2)N1Nc1ccccc1 ZINC000004579491 368551901 /nfs/dbraw/zinc/55/19/01/368551901.db2.gz DNLANDNAYBEOFP-NXVVXOECSA-N 0 0 283.356 3.277 50 30 CGEARN Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C ZINC000004651945 368554854 /nfs/dbraw/zinc/55/48/54/368554854.db2.gz ODMZSKOTYRCWSM-ONEGZZNKSA-N 0 0 266.753 3.340 50 30 CGEARN N#Cc1c(=S)[nH]c2c(c1-c1ccc(O)cc1)CCC2 ZINC000004278831 368540358 /nfs/dbraw/zinc/54/03/58/368540358.db2.gz OYOOJTBNRDYEGA-UHFFFAOYSA-N 0 0 268.341 3.477 50 30 CGEARN COc1cc(C#N)ccc1OCCOc1ccc(F)cc1 ZINC000011832903 368597108 /nfs/dbraw/zinc/59/71/08/368597108.db2.gz LUMOSVXKSSCGPH-UHFFFAOYSA-N 0 0 287.290 3.164 50 30 CGEARN Cc1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1 ZINC000011764554 368596195 /nfs/dbraw/zinc/59/61/95/368596195.db2.gz JRKOSXIFODBAFH-NVNXTCNLSA-N 0 0 252.269 3.317 50 30 biogenic CGEARN C=CCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21 ZINC000012323614 368608693 /nfs/dbraw/zinc/60/86/93/368608693.db2.gz YTAPSTWEOPKKON-UHFFFAOYSA-N 0 0 295.342 3.088 50 30 CGEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000012598743 368621387 /nfs/dbraw/zinc/62/13/87/368621387.db2.gz NXVFYDHCENVSDP-XFXZXTDPSA-N 0 0 291.397 3.082 50 30 CGEARN C=CCc1cc(C(=O)Nc2ccncc2)cc(OC)c1OC ZINC000012597202 368621393 /nfs/dbraw/zinc/62/13/93/368621393.db2.gz LAVCZWXWUSIUEB-UHFFFAOYSA-N 0 0 298.342 3.080 50 30 CGEARN CC(C)c1nnc(NC(=O)/C=C/c2ccccc2C#N)s1 ZINC000012593722 368621430 /nfs/dbraw/zinc/62/14/30/368621430.db2.gz CPZMDKIEAVMEIQ-BQYQJAHWSA-N 0 0 298.371 3.185 50 30 CGEARN CN(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000013756764 368665914 /nfs/dbraw/zinc/66/59/14/368665914.db2.gz XRODPPRFVJSLBS-VBKFSLOCSA-N 0 0 292.338 3.097 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1c1cccnc1 ZINC000012738729 368625378 /nfs/dbraw/zinc/62/53/78/368625378.db2.gz XBUFPENVGISAEB-OAHLLOKOSA-N 0 0 294.314 3.203 50 30 CGEARN C#CCNC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000012746218 368625520 /nfs/dbraw/zinc/62/55/20/368625520.db2.gz AAGQJJPJKQXLRD-UHFFFAOYSA-N 0 0 292.363 3.326 50 30 CGEARN Cc1nc2sc3c(c2c(SCCC#N)n1)CCC3 ZINC000012750920 368625566 /nfs/dbraw/zinc/62/55/66/368625566.db2.gz ZDFCKJRYMWBUIU-UHFFFAOYSA-N 0 0 275.402 3.494 50 30 CGEARN N#CCc1ccc(NC(=O)c2cccc(F)c2)cc1 ZINC000012921791 368634933 /nfs/dbraw/zinc/63/49/33/368634933.db2.gz XYTATYQPBUPZOE-UHFFFAOYSA-N 0 0 254.264 3.144 50 30 CGEARN C[C@@H]1CCC[C@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21 ZINC000013151417 368644811 /nfs/dbraw/zinc/64/48/11/368644811.db2.gz ODLUVKIDPKHFKE-OKILXGFUSA-N 0 0 295.386 3.302 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1O ZINC000013137529 368644893 /nfs/dbraw/zinc/64/48/93/368644893.db2.gz MCRRSKDRFVGCNI-XBXARRHUSA-N 0 0 279.295 3.169 50 30 CGEARN O=[N+]([O-])c1cccc(/C(=N/O)Nc2ccc(Cl)cc2)c1 ZINC000013143224 368645321 /nfs/dbraw/zinc/64/53/21/368645321.db2.gz NLTBQTWOIHZNBO-UHFFFAOYSA-N 0 0 291.694 3.496 50 30 CGEARN Cc1ccc([C@@H]2CCN(C(=S)NC(C)C)C2)cc1 ZINC000013543636 368656253 /nfs/dbraw/zinc/65/62/53/368656253.db2.gz GERDYCHFDJOMTO-CQSZACIVSA-N 0 0 262.422 3.479 50 30 CGEARN COCCCNC(=S)Nc1cc(C)c(C)cc1C ZINC000013658734 368661282 /nfs/dbraw/zinc/66/12/82/368661282.db2.gz GHXJVGLCBVQUMM-UHFFFAOYSA-N 0 0 266.410 3.346 50 30 CGEARN C=CCc1cc(C)ccc1OCCN1C[C@@H](C)O[C@@H](C)C1 ZINC000016247459 368710466 /nfs/dbraw/zinc/71/04/66/368710466.db2.gz QBTSNIZNZWJRRO-IYBDPMFKSA-N 0 0 289.419 3.212 50 30 CGEARN N#Cc1ccccc1OCc1ccc(-n2cccn2)cc1 ZINC000016583392 368716344 /nfs/dbraw/zinc/71/63/44/368716344.db2.gz RTXCFWWYCYMLPS-UHFFFAOYSA-N 0 0 275.311 3.323 50 30 CGEARN C=CCOc1c(Cl)cc(/C=N/O)cc1OCC ZINC000013914628 368669811 /nfs/dbraw/zinc/66/98/11/368669811.db2.gz WJGAMUHMBYXZGH-RIYZIHGNSA-N 0 0 255.701 3.112 50 30 CGEARN O/N=C(\C=C\C(=N\O)c1ccccc1)c1ccccc1 ZINC000017148787 368728437 /nfs/dbraw/zinc/72/84/37/368728437.db2.gz BUVQFUKVZNDQAJ-VPFKSJBZSA-N 0 0 266.300 3.300 50 30 CGEARN C/C(=N/OCC(=O)Nc1ccc(C)cc1)c1cccs1 ZINC000017186355 368729669 /nfs/dbraw/zinc/72/96/69/368729669.db2.gz TZCSVUTZHSDNCN-ATVHPVEESA-N 0 0 288.372 3.436 50 30 CGEARN COc1cccc(/C=N/c2cc(F)cc(F)c2)c1O ZINC000017701099 368733397 /nfs/dbraw/zinc/73/33/97/368733397.db2.gz LNFYJKOATIXNMU-CAOOACKPSA-N 0 0 263.243 3.430 50 30 CGEARN CN(Cc1ccc2c(c1)OCO2)c1cccc(F)c1C#N ZINC000026227419 368856881 /nfs/dbraw/zinc/85/68/81/368856881.db2.gz RMEFDKPYOQHACO-UHFFFAOYSA-N 0 0 284.290 3.062 50 30 CGEARN Cc1ccc(C)c(OCc2nnc(S[C@H](C)C#N)o2)c1 ZINC000028872805 368889992 /nfs/dbraw/zinc/88/99/92/368889992.db2.gz QGGJHCMFBBIXRG-LLVKDONJSA-N 0 0 289.360 3.270 50 30 CGEARN COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1 ZINC000032609769 368938334 /nfs/dbraw/zinc/93/83/34/368938334.db2.gz GLWHVZZGERVLMY-GFCCVEGCSA-N 0 0 280.327 3.058 50 30 CGEARN COc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000032664126 368939708 /nfs/dbraw/zinc/93/97/08/368939708.db2.gz XWWCJTZGNJLCFB-YBEGLDIGSA-N 0 0 266.304 3.018 50 30 CGEARN COCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000032842583 368948514 /nfs/dbraw/zinc/94/85/14/368948514.db2.gz KAFCJMNPFYAAGY-UHFFFAOYSA-N 0 0 253.301 3.250 50 30 CGEARN C=C(C)CSc1nnc(C2CC2)n1Cc1ccco1 ZINC000040456962 369156583 /nfs/dbraw/zinc/15/65/83/369156583.db2.gz QDTCXOLLBXBGIH-UHFFFAOYSA-N 0 0 275.377 3.465 50 30 CGEARN C=CCN(C(=O)c1cc(=O)c2ccccc2[nH]1)C1CCCC1 ZINC000057262949 369533897 /nfs/dbraw/zinc/53/38/97/369533897.db2.gz VAYNSPUYPJHFIX-UHFFFAOYSA-N 0 0 296.370 3.099 50 30 CGEARN C#CCN(CC=C)C(=O)COc1ccccc1[C@@H](C)CC ZINC000055120536 369511875 /nfs/dbraw/zinc/51/18/75/369511875.db2.gz HHMKEFZYIZPNEA-HNNXBMFYSA-N 0 0 285.387 3.227 50 30 CGEARN N#CCN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1 ZINC000058438359 369568976 /nfs/dbraw/zinc/56/89/76/369568976.db2.gz AFKXJDKLJQRSML-UHFFFAOYSA-N 0 0 279.318 3.223 50 30 CGEARN CCn1nc(C)c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000060370804 369586981 /nfs/dbraw/zinc/58/69/81/369586981.db2.gz HFKHWTYNYUCUJL-MDZDMXLPSA-N 0 0 299.330 3.324 50 30 CGEARN N#CC1(NC(=O)C[C@H]2CCc3ccccc32)CCCC1 ZINC000065459673 369677537 /nfs/dbraw/zinc/67/75/37/369677537.db2.gz YGTNHIUSYVFIFL-CQSZACIVSA-N 0 0 268.360 3.059 50 30 CGEARN C[C@H](CC#N)N(C)C(=O)Cc1c[nH]c2cc(Cl)ccc12 ZINC000069845015 369773260 /nfs/dbraw/zinc/77/32/60/369773260.db2.gz USPSPYBWMUTARA-SNVBAGLBSA-N 0 0 289.766 3.124 50 30 CGEARN CCC(CC)SCC(=O)Nc1sccc1C#N ZINC000069738202 369769904 /nfs/dbraw/zinc/76/99/04/369769904.db2.gz FYOLPIIBJHKLAK-UHFFFAOYSA-N 0 0 268.407 3.480 50 30 CGEARN C=CCN(Cc1cccnc1)Cc1ccc(O)c(C)c1 ZINC000067758459 369727383 /nfs/dbraw/zinc/72/73/83/369727383.db2.gz RBKZGQLNXROSAN-UHFFFAOYSA-N 0 0 268.360 3.284 50 30 CGEARN C[C@H](C#N)COC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000089901550 370049912 /nfs/dbraw/zinc/04/99/12/370049912.db2.gz FTXCBHYTLCJNEF-WQAKAFBOSA-N 0 0 263.724 3.146 50 30 CGEARN CCCNc1ccc(C#N)cc1NC(=O)C1=CCCCO1 ZINC000089960217 370053353 /nfs/dbraw/zinc/05/33/53/370053353.db2.gz WROUYMMOLQTPRO-UHFFFAOYSA-N 0 0 285.347 3.013 50 30 CGEARN CC(C)(C)OC(=O)n1ccc2ccc(/C=N/O)cc21 ZINC000095221258 370177693 /nfs/dbraw/zinc/17/76/93/370177693.db2.gz ZWLIUPKGGBVTNI-OQLLNIDSSA-N 0 0 260.293 3.233 50 30 CGEARN C[C@@H]1CCCC[C@@H]1NC(=O)/C=C\c1cccc(C#N)c1 ZINC000097073551 370222130 /nfs/dbraw/zinc/22/21/30/370222130.db2.gz KRMOOIDCBJKBSX-HDVYCRDBSA-N 0 0 268.360 3.266 50 30 CGEARN Cc1nscc1C(=O)N(c1ccc(C#N)cc1)C1CC1 ZINC000097084525 370223359 /nfs/dbraw/zinc/22/33/59/370223359.db2.gz VCYXQWPHMSMJEE-UHFFFAOYSA-N 0 0 283.356 3.132 50 30 CGEARN N#Cc1cc(NC(=O)Nc2ccc(O)cc2)ccc1F ZINC000097101214 370224969 /nfs/dbraw/zinc/22/49/69/370224969.db2.gz VCIWCLXGZDIOHN-UHFFFAOYSA-N 0 0 271.251 3.047 50 30 CGEARN N#Cc1cccc(CNc2nnc(-c3cccs3)o2)c1 ZINC000097375476 370241087 /nfs/dbraw/zinc/24/10/87/370241087.db2.gz BSEXSFCKNGTBCL-UHFFFAOYSA-N 0 0 282.328 3.282 50 30 CGEARN CC(=O)c1ccc(C#N)cc1N(C)Cc1cccc(C#N)c1 ZINC000095469186 370199425 /nfs/dbraw/zinc/19/94/25/370199425.db2.gz BIHOOTXIYJABKI-UHFFFAOYSA-N 0 0 289.338 3.269 50 30 CGEARN CCCCn1cnc2cc(C#N)cc(Br)c21 ZINC000095496092 370199598 /nfs/dbraw/zinc/19/95/98/370199598.db2.gz PJNBAMLEOLGQCR-UHFFFAOYSA-N 0 0 278.153 3.471 50 30 CGEARN CCCCCCCNC(=O)c1cc(OC)cc(OC)c1 ZINC000098050440 370260178 /nfs/dbraw/zinc/26/01/78/370260178.db2.gz HWTSRLPRWVVPQS-UHFFFAOYSA-N 0 0 279.380 3.404 50 30 CGEARN CCCNC=C1Sc2ccc(OCC)cc2C1=O ZINC000100182357 370274122 /nfs/dbraw/zinc/27/41/22/370274122.db2.gz OCZUGBLINBCPQE-UKTHLTGXSA-N 0 0 263.362 3.215 50 30 CGEARN CC1CCC(NC(=O)/C=C\c2cccc(C#N)c2)CC1 ZINC000140568268 371509518 /nfs/dbraw/zinc/50/95/18/371509518.db2.gz FTHVISMXRNZSPZ-YFHOEESVSA-N 0 0 268.360 3.266 50 30 CGEARN C[C@H](CC#N)NC(=O)Nc1cc(-c2ccccc2)ns1 ZINC000161255435 372313231 /nfs/dbraw/zinc/31/32/31/372313231.db2.gz CMVDXUIZYSLKGB-SNVBAGLBSA-N 0 0 286.360 3.234 50 30 CGEARN N#Cc1ccccc1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000252461056 377623609 /nfs/dbraw/zinc/62/36/09/377623609.db2.gz KFPDDQGVALWKMX-UHFFFAOYSA-N 0 0 251.245 3.217 50 30 CGEARN CC(=NOC(=O)c1ccccc1O)c1cccs1 ZINC000252596505 377641839 /nfs/dbraw/zinc/64/18/39/377641839.db2.gz CJHJYHCGIPBGJR-UHFFFAOYSA-N 0 0 261.302 3.035 50 30 CGEARN S=C1N=NC(c2ccccc2)N1N=CC=Cc1ccco1 ZINC000252629148 377645104 /nfs/dbraw/zinc/64/51/04/377645104.db2.gz TZIKPOKMALALDY-NWZJMDDBSA-N 0 0 296.355 3.374 50 30 CGEARN N#Cc1cc(Br)ccc1N[C@H]1CC[C@H](O)CC1 ZINC000252756268 377662002 /nfs/dbraw/zinc/66/20/02/377662002.db2.gz JTTCXAHXOOSPPY-HAQNSBGRSA-N 0 0 295.180 3.036 50 30 CGEARN O=C1CSC(=Nc2ccccc2)N1c1ccccc1 ZINC000254309356 377705653 /nfs/dbraw/zinc/70/56/53/377705653.db2.gz RAVFWIXHMXTJQU-UHFFFAOYSA-N 0 0 268.341 3.454 50 30 CGEARN CC(=NNC(=S)NCc1ccccc1)c1cccs1 ZINC000254407297 377707242 /nfs/dbraw/zinc/70/72/42/377707242.db2.gz IBHLZSUIUYTRFR-UHFFFAOYSA-N 0 0 289.429 3.136 50 30 CGEARN CC(C)N1c2ccccc2C(=Nc2ccc(C#N)cc2)C1=O ZINC000254521348 377709442 /nfs/dbraw/zinc/70/94/42/377709442.db2.gz SNNIMDHWJUZUMV-UHFFFAOYSA-N 0 0 289.338 3.434 50 30 CGEARN O=C1/C(=C/c2cccc(C(F)(F)F)c2)N2CCC1CC2 ZINC000039323243 296312328 /nfs/dbraw/zinc/31/23/28/296312328.db2.gz RXQJKFLQVNYAEC-LCYFTJDESA-N 0 0 281.277 3.341 50 30 CGEARN N#CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000167940 169561183 /nfs/dbraw/zinc/56/11/83/169561183.db2.gz XSQYAJTXRBPHHN-UHFFFAOYSA-N 0 0 262.618 3.211 50 30 CGEARN N#Cc1cc2c(nc1S[C@H]1CCCC[C@H]1O)CCCC2 ZINC000000470693 169649380 /nfs/dbraw/zinc/64/93/80/169649380.db2.gz KPDVTMAEJRCBGV-CABCVRRESA-N 0 0 288.416 3.228 50 30 CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccccc1F ZINC000000215728 285019470 /nfs/dbraw/zinc/01/94/70/285019470.db2.gz BWRVLHNATZODSW-UHFFFAOYSA-N 0 0 252.244 3.288 50 30 CGEARN C[C@@H](NC(=O)NCC#Cc1ccccc1)c1ccccc1 ZINC000032802860 533148216 /nfs/dbraw/zinc/14/82/16/533148216.db2.gz LSSLSJDHTLXREH-OAHLLOKOSA-N 0 0 278.355 3.099 50 30 CGEARN O=C1c2ccccc2C(=O)N1/N=C1\CCCc2ccccc21 ZINC000004523822 296439393 /nfs/dbraw/zinc/43/93/93/296439393.db2.gz QEVGNPVWUUPOPB-KNTRCKAVSA-N 0 0 290.322 3.023 50 30 CGEARN N#Cc1nccnc1Sc1ncc(-c2ccccc2)o1 ZINC000096403153 256791283 /nfs/dbraw/zinc/79/12/83/256791283.db2.gz VYAXSJIGEJVJMH-UHFFFAOYSA-N 0 0 280.312 3.154 50 30 CGEARN C=C(Cl)COc1ccc2c(C)cc(=O)oc2c1 ZINC000000859231 169681387 /nfs/dbraw/zinc/68/13/87/169681387.db2.gz RWSOGXRLIXDZFL-UHFFFAOYSA-N 0 0 250.681 3.233 50 30 CGEARN CCSC1=C(C(C)=O)C(=O)n2c1cc1c2CCCC1 ZINC000001075920 169689522 /nfs/dbraw/zinc/68/95/22/169689522.db2.gz OHHSPLIUPZHFHZ-UHFFFAOYSA-N 0 0 275.373 3.074 50 30 CGEARN COCCCC(=O)[C@H](C#N)c1nc2cc(F)ccc2s1 ZINC000095389711 184964402 /nfs/dbraw/zinc/96/44/02/184964402.db2.gz PVOPKHZAPQAKTO-JTQLQIEISA-N 0 0 292.335 3.038 50 30 CGEARN C=C(C)CN(CC)C(=O)N[C@H]1CCc2c1cccc2OC ZINC000095414443 184972688 /nfs/dbraw/zinc/97/26/88/184972688.db2.gz LIQRMCDNYBRMCQ-HNNXBMFYSA-N 0 0 288.391 3.290 50 30 CGEARN CN(OCc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000095455393 184991492 /nfs/dbraw/zinc/99/14/92/184991492.db2.gz UHFUBUJOAZEZBH-UHFFFAOYSA-N 0 0 281.315 3.154 50 30 CGEARN CC1CCC2(CC1)[C@H](C(=O)C(C)(C)C)C2(C#N)C#N ZINC000000481883 391911072 /nfs/dbraw/zinc/91/10/72/391911072.db2.gz WOEAIROFOGUOKN-AVERBVTBSA-N 0 0 258.365 3.461 50 30 CGEARN N#Cc1coc2ccc(OCc3ccccc3)cc2c1=O ZINC000036150097 391974841 /nfs/dbraw/zinc/97/48/41/391974841.db2.gz HTFZRVCQCQZVHF-UHFFFAOYSA-N 0 0 277.279 3.244 50 30 CGEARN COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1 ZINC000049876786 392058221 /nfs/dbraw/zinc/05/82/21/392058221.db2.gz UWIDYFWGORPCNX-AWEZNQCLSA-N 0 0 280.327 3.016 50 30 CGEARN CCc1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1 ZINC000060625035 392122280 /nfs/dbraw/zinc/12/22/80/392122280.db2.gz HSCVGTTZJSTGQP-UHFFFAOYSA-N 0 0 293.370 3.200 50 30 CGEARN CC(C)n1cnnc1S[C@H](C#N)C1CCCCC1 ZINC000071908661 392192889 /nfs/dbraw/zinc/19/28/89/392192889.db2.gz YLQPPHDJVNRWKR-GFCCVEGCSA-N 0 0 264.398 3.424 50 30 CGEARN CC(C)n1c2ccccc2nc1[C@H]1CCCN(CC#N)C1 ZINC000071907425 392193147 /nfs/dbraw/zinc/19/31/47/392193147.db2.gz ULKYHXLMLFCQBY-AWEZNQCLSA-N 0 0 282.391 3.320 50 30 CGEARN C=CCCc1nc([C@@H](NC(=O)OC(C)(C)C)C2CC2)no1 ZINC000096406059 392248824 /nfs/dbraw/zinc/24/88/24/392248824.db2.gz PCNWSSDBKXOXNA-LBPRGKRZSA-N 0 0 293.367 3.164 50 30 CGEARN CSC(C)(C)CNC(=O)Nc1ccc(CC#N)cc1 ZINC000096433896 392254730 /nfs/dbraw/zinc/25/47/30/392254730.db2.gz HAQYPQMGHLTARE-UHFFFAOYSA-N 0 0 277.393 3.016 50 30 CGEARN CNC(=O)CN1CCC(F)(c2cccc(Cl)c2)CC1 ZINC000328588815 392675554 /nfs/dbraw/zinc/67/55/54/392675554.db2.gz WWSRRFDCYNEXTL-UHFFFAOYSA-N 0 0 284.762 3.187 50 30 CGEARN O=[N+]([O-])c1ccc(/C=C\C=Nc2ccccn2)cc1 ZINC000252621208 393124735 /nfs/dbraw/zinc/12/47/35/393124735.db2.gz MVGQRZYKEAGYCG-DINFGWAUSA-N 0 0 253.261 3.406 50 30 CGEARN N#CCOc1ccccc1C=Nc1ccccc1O ZINC000252628317 393125774 /nfs/dbraw/zinc/12/57/74/393125774.db2.gz SNMMNVNHFGDTOD-UHFFFAOYSA-N 0 0 252.273 3.045 50 30 CGEARN COc1cccc(N=Cc2cc(OC)ccc2O)c1 ZINC000252627348 393126053 /nfs/dbraw/zinc/12/60/53/393126053.db2.gz RSKTVVASVCFSQO-UHFFFAOYSA-N 0 0 257.289 3.160 50 30 CGEARN CC(=Nc1ccccc1NS(C)(=O)=O)c1ccccc1 ZINC000252627245 393126071 /nfs/dbraw/zinc/12/60/71/393126071.db2.gz RPPJNJTWEXZEBS-UHFFFAOYSA-N 0 0 288.372 3.199 50 30 CGEARN Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C)c1 ZINC000013892855 292041799 /nfs/dbraw/zinc/04/17/99/292041799.db2.gz MLPFLGRPMKUHCW-UHFFFAOYSA-N 0 0 295.298 3.285 50 30 CGEARN C=C(C)[C@@H]1CC=C(CN2CCc3nocc3C2)CC1 ZINC000670458602 543156542 /nfs/dbraw/zinc/15/65/42/543156542.db2.gz VBTTWTSAYHUXOG-CQSZACIVSA-N 0 0 258.365 3.335 50 30 CGEARN CCCCC(=O)[C@@H](C#N)C(=O)Nc1ccc(CC)cc1 ZINC000102969097 397647975 /nfs/dbraw/zinc/64/79/75/397647975.db2.gz CLGNGRRUPSZONH-CQSZACIVSA-N 0 0 272.348 3.087 50 30 CGEARN Cc1ccccc1NC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 ZINC000103503605 397649220 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/nfs/dbraw/zinc/02/05/57/170020557.db2.gz SHIVDPLBSCRXJK-UHFFFAOYSA-N 0 0 257.264 3.285 50 30 CGEARN C#CCn1c2ccccc2nc1CCc1ccccc1 ZINC000004810311 170021506 /nfs/dbraw/zinc/02/15/06/170021506.db2.gz MABCKMLZUWNBGA-UHFFFAOYSA-N 0 0 260.340 3.455 50 30 CGEARN CCC(=O)Oc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000004869848 170035039 /nfs/dbraw/zinc/03/50/39/170035039.db2.gz YIBJMTIICDZBJV-UHFFFAOYSA-N 0 0 294.310 3.126 50 30 CGEARN CN(/N=C/c1c(O)ccc2ccccc21)c1ccccn1 ZINC000005248163 170078823 /nfs/dbraw/zinc/07/88/23/170078823.db2.gz JIYRPFKBIGSNLW-XDHOZWIPSA-N 0 0 277.327 3.411 50 30 CGEARN CCN(CC)c1ccc(/C=N/c2cccc(C(N)=O)c2)cc1 ZINC000005311784 170085190 /nfs/dbraw/zinc/08/51/90/170085190.db2.gz KKHVREMDLQSBQH-DEDYPNTBSA-N 0 0 295.386 3.382 50 30 CGEARN S=C(NCCc1ccccc1)NN=C1CCCCCC1 ZINC000005416370 170096550 /nfs/dbraw/zinc/09/65/50/170096550.db2.gz SPKSSALBHLGZDX-UHFFFAOYSA-N 0 0 289.448 3.403 50 30 CGEARN CCCCCCc1cc(/C(C)=N/O)c(O)cc1O ZINC000005418457 170096724 /nfs/dbraw/zinc/09/67/24/170096724.db2.gz IAQDOAZDQHZYFD-XNTDXEJSSA-N 0 0 251.326 3.419 50 30 CGEARN Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1C ZINC000005456760 170101024 /nfs/dbraw/zinc/10/10/24/170101024.db2.gz JTJUBPRZQUWBHJ-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN Cc1ccc(NC(=S)NC[C@@H]2CCCO2)cc1C ZINC000005553485 170112482 /nfs/dbraw/zinc/11/24/82/170112482.db2.gz FKZKVUKCZQXVJP-ZDUSSCGKSA-N 0 0 264.394 3.180 50 30 CGEARN Cc1ccc(F)cc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000005688229 170129649 /nfs/dbraw/zinc/12/96/49/170129649.db2.gz OQRREJLTJIRIFP-LBPRGKRZSA-N 0 0 298.317 3.412 50 30 CGEARN C(=Nc1nn[nH]n1)c1c2ccccc2cc2ccccc21 ZINC000005777175 170139520 /nfs/dbraw/zinc/13/95/20/170139520.db2.gz BSFKXFGDXMPSFS-LICLKQGHSA-N 0 0 273.299 3.257 50 30 CGEARN N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1 ZINC000005818911 170143744 /nfs/dbraw/zinc/14/37/44/170143744.db2.gz KGBBJCBFCUHTTJ-UHFFFAOYSA-N 0 0 252.104 3.450 50 30 CGEARN CCOC(=O)c1sc(N)c(C#N)c1-c1ccccc1 ZINC000006350301 170194658 /nfs/dbraw/zinc/19/46/58/170194658.db2.gz BAFIEWUWVDMVSV-UHFFFAOYSA-N 0 0 272.329 3.046 50 30 CGEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)NCC1CCCCC1 ZINC000006401489 170198321 /nfs/dbraw/zinc/19/83/21/170198321.db2.gz OOEKUFSKDQLMAL-CYBMUJFWSA-N 0 0 286.375 3.022 50 30 CGEARN CCOc1ccc(CC(=O)Nc2ccccc2C#N)cc1 ZINC000006698600 170227891 /nfs/dbraw/zinc/22/78/91/170227891.db2.gz MAEHSISPTNYMFC-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000006700852 170229020 /nfs/dbraw/zinc/22/90/20/170229020.db2.gz BPIZZRKPFBVBMK-UHFFFAOYSA-N 0 0 293.076 3.489 50 30 CGEARN C#CCOc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1 ZINC000006746700 170239537 /nfs/dbraw/zinc/23/95/37/170239537.db2.gz WIYFQNIAOCYZGS-ZIAGYGMSSA-N 0 0 271.360 3.102 50 30 CGEARN N#Cc1ccccc1COc1ccc(-c2nnco2)cc1 ZINC000007006342 170262046 /nfs/dbraw/zinc/26/20/46/170262046.db2.gz ZVLCOCVYDKOOTA-UHFFFAOYSA-N 0 0 277.283 3.187 50 30 CGEARN Cc1nnc(SCc2ccc(C#N)cc2)n1C1CC1 ZINC000007617202 170294327 /nfs/dbraw/zinc/29/43/27/170294327.db2.gz NNDRWGNIPLPZFV-UHFFFAOYSA-N 0 0 270.361 3.085 50 30 CGEARN N#CCCCCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000008221485 170325108 /nfs/dbraw/zinc/32/51/08/170325108.db2.gz BCJJUNHQKANGNF-UHFFFAOYSA-N 0 0 287.388 3.031 50 30 CGEARN C=CCNC(=O)c1ccc(OCCC)c(Br)c1 ZINC000008723025 170349588 /nfs/dbraw/zinc/34/95/88/170349588.db2.gz VKTCIFWOPPXRPZ-UHFFFAOYSA-N 0 0 298.180 3.154 50 30 CGEARN C=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1 ZINC000008763100 170354762 /nfs/dbraw/zinc/35/47/62/170354762.db2.gz AOOKITDNAXCKOX-UHFFFAOYSA-N 0 0 286.400 3.337 50 30 CGEARN CC(C)c1nnc(NC(=O)/C=C/c2ccc(C#N)cc2)s1 ZINC000009252692 170368810 /nfs/dbraw/zinc/36/88/10/170368810.db2.gz LMKGODFRRZFRLO-BQYQJAHWSA-N 0 0 298.371 3.185 50 30 CGEARN Cc1ccc(C(=O)c2c(N)c(C#N)c3ccccn32)cc1C ZINC000009316383 170371622 /nfs/dbraw/zinc/37/16/22/170371622.db2.gz UWIQDRCPJXMNAD-UHFFFAOYSA-N 0 0 289.338 3.241 50 30 CGEARN N#CC1(C#N)[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000009328158 170372344 /nfs/dbraw/zinc/37/23/44/170372344.db2.gz YBRVFKCQAJJXSR-HZPDHXFCSA-N 0 0 290.297 3.456 50 30 CGEARN C=CCOc1ccccc1N1C(=O)c2ccccc2C1=O ZINC000009814794 170385915 /nfs/dbraw/zinc/38/59/15/170385915.db2.gz SRLFNPCJKCVIJV-UHFFFAOYSA-N 0 0 279.295 3.052 50 30 CGEARN CC(=Cc1ccc(F)cc1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000013285465 170542757 /nfs/dbraw/zinc/54/27/57/170542757.db2.gz GGLNZMXLOGYSFS-LUAWRHEFSA-N 0 0 285.318 3.417 50 30 CGEARN C[C@@H](NC(=O)CC#N)c1ccc(Cl)cc1Cl ZINC000019814305 170880413 /nfs/dbraw/zinc/88/04/13/170880413.db2.gz OJVSVGOYUZEMQH-SSDOTTSWSA-N 0 0 257.120 3.084 50 30 CGEARN CC(=O)O/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1 ZINC000020408033 171183379 /nfs/dbraw/zinc/18/33/79/171183379.db2.gz LFNKQOPXYDNNES-WOJGMQOQSA-N 0 0 297.310 3.111 50 30 CGEARN N#Cc1c(N)nc(-c2cccnc2)cc1-c1ccccc1F ZINC000020502425 171227960 /nfs/dbraw/zinc/22/79/60/171227960.db2.gz KYVKPYXKIVOQKO-UHFFFAOYSA-N 0 0 290.301 3.404 50 30 CGEARN CCCCc1nc(NCCOC)c(C#N)c2c1CCCC2 ZINC000020589837 171260948 /nfs/dbraw/zinc/26/09/48/171260948.db2.gz WNZRMGQIDVONRH-UHFFFAOYSA-N 0 0 287.407 3.233 50 30 CGEARN N#Cc1ccc(OC(=O)c2cc(-c3cccs3)on2)cc1 ZINC000020896642 171278330 /nfs/dbraw/zinc/27/83/30/171278330.db2.gz OCOKUCKMMLIASR-UHFFFAOYSA-N 0 0 296.307 3.494 50 30 CGEARN C[C@@H](CC(=O)Nc1ccc(F)cc1F)n1ccnc1 ZINC000021917311 171336849 /nfs/dbraw/zinc/33/68/49/171336849.db2.gz WGKQCZWMONJNNB-VIFPVBQESA-N 0 0 265.263 3.401 50 30 CGEARN COc1cc2c(cc1/C=C/C(=O)c1cccnc1)O[C@H](C)C2 ZINC000023100788 171411899 /nfs/dbraw/zinc/41/18/99/171411899.db2.gz JCLAIYXNVRXMPM-BTDICHCPSA-N 0 0 295.338 3.310 50 30 CGEARN C#Cc1cccc(NC(=O)c2cc3c(C)nn(C)c3s2)c1 ZINC000023359619 171420266 /nfs/dbraw/zinc/42/02/66/171420266.db2.gz WWIYBPOGBCHGMK-UHFFFAOYSA-N 0 0 295.367 3.177 50 30 CGEARN N#CCC(=O)c1c[nH]c2c1cccc2Br ZINC000035605872 172292734 /nfs/dbraw/zinc/29/27/34/172292734.db2.gz OYNXVZJENHJPBN-UHFFFAOYSA-N 0 0 263.094 3.027 50 30 CGEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ccccc1F ZINC000036806312 172722372 /nfs/dbraw/zinc/72/23/72/172722372.db2.gz VLCMLWPTXNOEFD-ABAIWWIYSA-N 0 0 294.395 3.361 50 30 CGEARN C=C(Cl)CSc1nnc(-c2ccoc2C)o1 ZINC000040456968 174267410 /nfs/dbraw/zinc/26/74/10/174267410.db2.gz PNAPLKKSBCBMLX-UHFFFAOYSA-N 0 0 256.714 3.483 50 30 CGEARN C#Cc1cccc(NC(=O)N[C@@H]2CCOc3ccccc32)c1 ZINC000043982994 175134839 /nfs/dbraw/zinc/13/48/39/175134839.db2.gz QUDSUWJBNMJVEH-MRXNPFEDSA-N 0 0 292.338 3.313 50 30 CGEARN O=C(/C=C/c1csc(-c2ccccn2)n1)c1cccnc1 ZINC000044012915 175138503 /nfs/dbraw/zinc/13/85/03/175138503.db2.gz MRFDFWRKZSJMPN-VOTSOKGWSA-N 0 0 293.351 3.496 50 30 CGEARN C#CCNC(=O)c1sc(-c2ccc(CC)cc2)nc1C ZINC000057817619 175602073 /nfs/dbraw/zinc/60/20/73/175602073.db2.gz OPVYMRFEGXHNAO-UHFFFAOYSA-N 0 0 284.384 3.044 50 30 CGEARN C=CCN(C)C(=O)c1oc(COc2ccccc2)cc1C ZINC000065407574 175732077 /nfs/dbraw/zinc/73/20/77/175732077.db2.gz MUTSLLIOWJFAMP-UHFFFAOYSA-N 0 0 285.343 3.425 50 30 CGEARN CN(C)c1ccc(/C=N/N2C(=O)C[C@H]2c2ccccc2)cc1 ZINC000071281392 176108910 /nfs/dbraw/zinc/10/89/10/176108910.db2.gz YFUPPXAVRPYCJD-AMRJIULGSA-N 0 0 293.370 3.060 50 30 CGEARN C=CCN(Cc1nnc(-c2ccccc2)o1)CC(F)(F)F ZINC000071900583 176293933 /nfs/dbraw/zinc/29/39/33/176293933.db2.gz RAMCUCBJRVHNJV-UHFFFAOYSA-N 0 0 297.280 3.287 50 30 CGEARN CC(C)Oc1ccc(CNC(=O)c2cccc(C#N)c2)cc1 ZINC000072331665 176370259 /nfs/dbraw/zinc/37/02/59/176370259.db2.gz FSLPCLOTTDBZEU-UHFFFAOYSA-N 0 0 294.354 3.275 50 30 CGEARN C=C(Br)CSc1nnc(-c2ccc[nH]2)o1 ZINC000048834210 416461643 /nfs/dbraw/zinc/46/16/43/416461643.db2.gz CKSKJASTFQGQDD-UHFFFAOYSA-N 0 0 286.154 3.065 50 30 CGEARN C=CCSCC(=O)Nc1ccc2[nH]c(C)cc2c1 ZINC000048699139 416458829 /nfs/dbraw/zinc/45/88/29/416458829.db2.gz NGXZDMLMHSQQTF-UHFFFAOYSA-N 0 0 260.362 3.334 50 30 CGEARN CC1(C)OC(C)(C)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O ZINC000005851714 260020771 /nfs/dbraw/zinc/02/07/71/260020771.db2.gz FNTXJUPLFBNQBB-XFXZXTDPSA-N 0 0 275.304 3.135 50 30 CGEARN CCCc1nnc(S[C@@H](C#N)Cc2ccc(C)cc2)[nH]1 ZINC000031795542 260142802 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345984932 /nfs/dbraw/zinc/98/49/32/345984932.db2.gz JANVESFDDHAWNL-UHFFFAOYSA-N 0 0 299.227 3.001 50 30 CGEARN c1cc(C[C@H]2CO2)ccc1Cc1ccc(C[C@H]2CO2)cc1 ZINC000137520728 346094557 /nfs/dbraw/zinc/09/45/57/346094557.db2.gz ATCOEVAUHQFCNN-OALUTQOASA-N 0 0 280.367 3.160 50 30 CGEARN C=CCCCN(C)C(=O)C1C2CC3CC(C2)CC1C3 ZINC000170633527 346196399 /nfs/dbraw/zinc/19/63/99/346196399.db2.gz BMJNJEQQLGPTOO-UHFFFAOYSA-N 0 0 261.409 3.483 50 30 CGEARN C=CCN(C)C(=O)NCc1ccccc1OC(C)(C)C ZINC000195570677 346273904 /nfs/dbraw/zinc/27/39/04/346273904.db2.gz GMEATUFNLVQUPG-UHFFFAOYSA-N 0 0 276.380 3.191 50 30 CGEARN O=C(Nc1ccccc1)O[C@@H]1CCC[C@H]2O[C@@H]2CC1 ZINC000101043158 185732015 /nfs/dbraw/zinc/73/20/15/185732015.db2.gz SKHHCPZGPIPYKW-MGPQQGTHSA-N 0 0 261.321 3.335 50 30 CGEARN CN(C)N=C/C=C1/CCC/C(=C/c2ccccc2)C1=O ZINC000606347661 348176666 /nfs/dbraw/zinc/17/66/66/348176666.db2.gz ASEFUTGKYZZETR-ZQACQKKRSA-N 0 0 268.360 3.297 50 30 CGEARN C=C1CCC(NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000618257424 349063301 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369210195 /nfs/dbraw/zinc/21/01/95/369210195.db2.gz VSBNODDNKFOKPK-SECBINFHSA-N 0 0 268.719 3.101 50 30 CGEARN N#Cc1ccc(Br)cc1OC(F)(F)F ZINC000042784479 369232025 /nfs/dbraw/zinc/23/20/25/369232025.db2.gz BSDMYPNZFMPNSE-UHFFFAOYSA-N 0 0 266.016 3.219 50 30 CGEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCO1 ZINC000045603423 369281338 /nfs/dbraw/zinc/28/13/38/369281338.db2.gz QACYQXDOGLDVQW-LLVKDONJSA-N 0 0 285.796 3.095 50 30 CGEARN Cc1ccsc1CN(C)CC(=O)Nc1nccs1 ZINC000048303696 369340009 /nfs/dbraw/zinc/34/00/09/369340009.db2.gz CCIYCDUORMLULO-UHFFFAOYSA-N 0 0 281.406 3.233 50 30 CGEARN Cc1ccc([C@H](C)N(C)CC(=O)Nc2nncs2)cc1 ZINC000048576644 369360988 /nfs/dbraw/zinc/36/09/88/369360988.db2.gz BTWXSEFZNUNATQ-NSHDSACASA-N 0 0 290.392 3.128 50 30 CGEARN C=CCCC(=O)NCc1cccc(Br)c1 ZINC000054400246 369501619 /nfs/dbraw/zinc/50/16/19/369501619.db2.gz QOXZEZOXHVCNMI-UHFFFAOYSA-N 0 0 268.154 3.032 50 30 CGEARN N=C(N)Nc1nc(-c2cc3cc(Cl)ccc3o2)cs1 ZINC000058666739 369572305 /nfs/dbraw/zinc/57/23/05/369572305.db2.gz WZPHMRJNBSDIAZ-UHFFFAOYSA-N 0 0 292.751 3.115 50 30 CGEARN C=CCN(Cc1ccc(C#N)cc1)Cc1ccccn1 ZINC000067982916 369738823 /nfs/dbraw/zinc/73/88/23/369738823.db2.gz QDFIFNPIJMPUHI-UHFFFAOYSA-N 0 0 263.344 3.141 50 30 CGEARN C[C@H](Nc1snc(Cl)c1C#N)c1ccccn1 ZINC000068658961 369746245 /nfs/dbraw/zinc/74/62/45/369746245.db2.gz PWYQLOYBOWAKIK-ZETCQYMHSA-N 0 0 264.741 3.236 50 30 CGEARN CCn1cc(CN(Cc2ccccc2C#N)C(C)C)cn1 ZINC000067842287 369731507 /nfs/dbraw/zinc/73/15/07/369731507.db2.gz ZIXQHQRSKQOCID-UHFFFAOYSA-N 0 0 282.391 3.185 50 30 CGEARN C=CCc1cc(-c2ncc[nH]2)cc(OC)c1OCC ZINC000067907850 369735648 /nfs/dbraw/zinc/73/56/48/369735648.db2.gz KVNFKTULSRWDIS-UHFFFAOYSA-N 0 0 258.321 3.213 50 30 CGEARN CCC(C)(C)c1cc(-c2cccnc2)c(C#N)c(N)n1 ZINC000071775781 369810815 /nfs/dbraw/zinc/81/08/15/369810815.db2.gz QPYMTDJRMWABIX-UHFFFAOYSA-N 0 0 266.348 3.285 50 30 CGEARN CN(C)c1cccc([C@@H]2CCCN2C[C@H](C#N)CCC#N)c1 ZINC000078947637 369956915 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/nfs/dbraw/zinc/24/40/47/370244047.db2.gz DZTSWQVRQWXFCM-XFXZXTDPSA-N 0 0 296.322 3.047 50 30 CGEARN CC(NN=Cc1ccccc1)=C1C(=O)c2ccccc2C1=O ZINC000100492943 370280053 /nfs/dbraw/zinc/28/00/53/370280053.db2.gz SAHALLNMDJZGOB-AYKLPDECSA-N 0 0 290.322 3.177 50 30 CGEARN C/C(NC(=O)CCc1ccccc1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100745939 370282253 /nfs/dbraw/zinc/28/22/53/370282253.db2.gz UWKYXMTWURYDJA-IQVIHNBBSA-N 0 0 297.398 3.254 50 30 biogenic CGEARN CC[C@@]1(C)C[C@H](/N=C/c2ccc(OC)cc2)CCO1 ZINC000100742883 370282411 /nfs/dbraw/zinc/28/24/11/370282411.db2.gz BWYGSTNCTVKTOA-QBGPEFOPSA-N 0 0 261.365 3.462 50 30 biogenic CGEARN OCCC/N=C1\CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000100779867 370283549 /nfs/dbraw/zinc/28/35/49/370283549.db2.gz YWBQHOYTDQRWCP-SAPNQHFASA-N 0 0 276.767 3.329 50 30 CGEARN COc1cccc(/C=C2\Nc3ccccc3C2=O)c1 ZINC000101627852 370293050 /nfs/dbraw/zinc/29/30/50/370293050.db2.gz RSAKRVPVLDSJQN-GDNBJRDFSA-N 0 0 251.285 3.345 50 30 CGEARN C=CCn1c(=N)c2nc(-c3ccccc3)oc2n(C)c1=S ZINC000102479538 370305511 /nfs/dbraw/zinc/30/55/11/370305511.db2.gz XCJIBFKKURJUMV-UHFFFAOYSA-N 0 0 298.371 3.030 50 30 CGEARN C[C@@H](CC#N)NC(=O)Nc1cc(-c2ccccc2)ns1 ZINC000161255315 372312793 /nfs/dbraw/zinc/31/27/93/372312793.db2.gz CMVDXUIZYSLKGB-JTQLQIEISA-N 0 0 286.360 3.234 50 30 CGEARN COc1ccc([C@H](C)N(C)C[C@@H](C#N)CCC#N)cc1 ZINC000229117782 376457330 /nfs/dbraw/zinc/45/73/30/376457330.db2.gz QLSIXTNXNOISIE-UONOGXRCSA-N 0 0 271.364 3.132 50 30 CGEARN C[C@H](CNc1cccc(F)c1C#N)c1nccs1 ZINC000230611928 376523199 /nfs/dbraw/zinc/52/31/99/376523199.db2.gz IGYUFERVYBOHNW-SECBINFHSA-N 0 0 261.325 3.369 50 30 CGEARN Cc1cccnc1C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000252487773 377631264 /nfs/dbraw/zinc/63/12/64/377631264.db2.gz IBLDOBCFJPYDTI-UHFFFAOYSA-N 0 0 291.398 3.447 50 30 CGEARN CC(=O)c1cccc(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000252644125 377645219 /nfs/dbraw/zinc/64/52/19/377645219.db2.gz ZZQHOMVRWVHUDH-UHFFFAOYSA-N 0 0 284.271 3.254 50 30 CGEARN CC(C)C(Cl)=NOC(=O)Nc1ccc(C#N)cc1 ZINC000252635036 377645242 /nfs/dbraw/zinc/64/52/42/377645242.db2.gz WTQKGQICDHSYST-UHFFFAOYSA-N 0 0 265.700 3.315 50 30 CGEARN Cc1c(N=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000254287639 377703383 /nfs/dbraw/zinc/70/33/83/377703383.db2.gz DOFPFUSLGOLLCL-UHFFFAOYSA-N 0 0 291.354 3.235 50 30 CGEARN CCCCC[C@@H]1CC(=NOC(C)=O)C=C(C)[C@H]1C(=O)OC ZINC000254877086 377714983 /nfs/dbraw/zinc/71/49/83/377714983.db2.gz BBBXFXOZTZNUFA-UKRRQHHQSA-N 0 0 295.379 3.241 50 30 CGEARN Cc1ccsc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000254699006 377711562 /nfs/dbraw/zinc/71/15/62/377711562.db2.gz LEOSZWSITZSBLA-UHFFFAOYSA-N 0 0 256.334 3.379 50 30 CGEARN N#CCC1(COC(=O)/C=C\SCc2ccco2)CC1 ZINC000255672229 377775410 /nfs/dbraw/zinc/77/54/10/377775410.db2.gz GPYHDSBKEZGQIV-OQFOIZHKSA-N 0 0 277.345 3.264 50 30 CGEARN C=C1CC(C)(C(=O)N2CCO[C@](C)(c3ccccc3)C2)C1 ZINC000585132454 378398164 /nfs/dbraw/zinc/39/81/64/378398164.db2.gz XFGNWZLYEIADKH-SFHVURJKSA-N 0 0 285.387 3.117 50 30 CGEARN N#Cc1cnccc1/C=C\c1csc([N+](=O)[O-])c1 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ZINC000098055180 285023493 /nfs/dbraw/zinc/02/34/93/285023493.db2.gz LFCYNEFJSQDUAJ-RAXLEYEMSA-N 0 0 260.296 3.157 50 30 CGEARN O=C(C[C@@H]1C[C@H]1c1ccccc1)N[C@H]1CCCNC1=O ZINC000328905464 542445242 /nfs/dbraw/zinc/44/52/42/542445242.db2.gz KAMLUJROGUXYBK-IHRRRGAJSA-N 0 0 272.348 3.256 50 30 CGEARN CC[C@@H](C#N)NC(=O)/C=C\c1ccc(C(C)(C)C)cc1 ZINC000096315821 256773462 /nfs/dbraw/zinc/77/34/62/256773462.db2.gz VGROPYMVRCLFLK-QIENPNARSA-N 0 0 270.376 3.416 50 30 CGEARN CC1(C)C[C@@H]1c1nnc(COc2ccc(C#N)cc2)o1 ZINC000521393820 256855110 /nfs/dbraw/zinc/85/51/10/256855110.db2.gz SGOMKCJBLOIKSL-GFCCVEGCSA-N 0 0 269.304 3.034 50 30 CGEARN C=C(C)CSc1nnc(Cc2csc(C)n2)o1 ZINC000041293659 256870718 /nfs/dbraw/zinc/87/07/18/256870718.db2.gz UBFXIQQTBIJBCJ-UHFFFAOYSA-N 0 0 267.379 3.094 50 30 CGEARN Cn1cc(C(=O)/C=C/c2ccc3c(c2)CC(C)(C)O3)cn1 ZINC000071803655 256879164 /nfs/dbraw/zinc/87/91/64/256879164.db2.gz MJLWVHGINHOLGK-GQCTYLIASA-N 0 0 282.343 3.030 50 30 CGEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)C1CC1 ZINC000001012008 169685684 /nfs/dbraw/zinc/68/56/84/169685684.db2.gz KFPFZDPTOOPYPB-ZHACJKMWSA-N 0 0 266.344 3.481 50 30 CGEARN COc1ccnc(Nc2ccc(Cl)cc2)c1C#N ZINC000001387765 169698452 /nfs/dbraw/zinc/69/84/52/169698452.db2.gz YRESXVFMQOHUSE-UHFFFAOYSA-N 0 0 259.696 3.359 50 30 CGEARN Oc1ccc(Br)cc1C=Nc1ccccn1 ZINC000254371624 285383941 /nfs/dbraw/zinc/38/39/41/285383941.db2.gz RXKWERDYZGNGDB-UHFFFAOYSA-N 0 0 277.121 3.300 50 30 CGEARN N#Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016405913 391933239 /nfs/dbraw/zinc/93/32/39/391933239.db2.gz RVFKQGIYXNFWMH-BJMVGYQFSA-N 0 0 278.267 3.363 50 30 CGEARN Cc1ccoc1C(=O)N[C@H](C#N)c1ccc(Cl)cc1 ZINC000065609419 392148533 /nfs/dbraw/zinc/14/85/33/392148533.db2.gz CXTGNXWGPWOQHX-GFCCVEGCSA-N 0 0 274.707 3.236 50 30 CGEARN CCn1cc(C(=O)/C=C\c2cccc(F)c2F)cn1 ZINC000096297412 392246844 /nfs/dbraw/zinc/24/68/44/392246844.db2.gz SQZGSTCOJOHAIK-SREVYHEPSA-N 0 0 262.259 3.077 50 30 CGEARN COc1ccccc1/C=C/C=C\C(=O)c1cn(C)nc1C ZINC000096403232 392249054 /nfs/dbraw/zinc/24/90/54/392249054.db2.gz CMVWNAUQLYQWAE-IXVUFTLGSA-N 0 0 282.343 3.189 50 30 CGEARN Cn1cc(C(=O)/C=C/c2cc3cc(F)ccc3o2)cn1 ZINC000096424782 392253809 /nfs/dbraw/zinc/25/38/09/392253809.db2.gz VPCFNTYCWNEPFM-ONEGZZNKSA-N 0 0 270.263 3.202 50 30 CGEARN CC1(C)CCCN(C(=O)c2ccc3ncccc3c2)[C@@H]1C#N ZINC000390835690 392927755 /nfs/dbraw/zinc/92/77/55/392927755.db2.gz UZTCYRHJQOIAFS-MRXNPFEDSA-N 0 0 293.370 3.389 50 30 CGEARN N#Cc1ccc(N2CCC(Nc3ncccc3F)CC2)cc1 ZINC000084485171 135033743 /nfs/dbraw/zinc/03/37/43/135033743.db2.gz UFLLJCFTZKBZBQ-UHFFFAOYSA-N 0 0 296.349 3.173 50 30 CGEARN C[C@H]1OCC[C@@H]1SCc1ccc(F)c(C#N)c1 ZINC000095974123 287123742 /nfs/dbraw/zinc/12/37/42/287123742.db2.gz PYAKJISGIQYFTN-RNCFNFMXSA-N 0 0 251.326 3.108 50 30 CGEARN C=CCOc1ccc2ccccc2c1CNc1nc[nH]n1 ZINC000004210253 169944634 /nfs/dbraw/zinc/94/46/34/169944634.db2.gz YROWSSROWZCJCX-UHFFFAOYSA-N 0 0 280.331 3.135 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1 ZINC000004818966 170022696 /nfs/dbraw/zinc/02/26/96/170022696.db2.gz TZCMYPASAIZADP-NYYWCZLTSA-N 0 0 253.301 3.174 50 30 CGEARN Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C#N ZINC000004833071 170026194 /nfs/dbraw/zinc/02/61/94/170026194.db2.gz WGOUMZIFRTUUPO-CYBMUJFWSA-N 0 0 280.327 3.273 50 30 CGEARN C=CCOc1cccc(NC(=O)COc2ccccc2)c1 ZINC000004839711 170027382 /nfs/dbraw/zinc/02/73/82/170027382.db2.gz AYZSBSCEXKXWPQ-UHFFFAOYSA-N 0 0 283.327 3.269 50 30 CGEARN CCC(N=Nc1nc(C)cc(C)n1)c1ccccc1 ZINC000004878367 170035355 /nfs/dbraw/zinc/03/53/55/170035355.db2.gz VPIAIWAOHAFRHY-JXAWBTAJSA-N 0 0 254.337 3.320 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004887083 170036318 /nfs/dbraw/zinc/03/63/18/170036318.db2.gz OEFOVQFJRDIUTL-WCIBSUBMSA-N 0 0 283.283 3.500 50 30 CGEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 ZINC000004953982 170045326 /nfs/dbraw/zinc/04/53/26/170045326.db2.gz OJZPJHGLUOUICM-LFYBBSHMSA-N 0 0 296.322 3.378 50 30 CGEARN CC(=O)Nc1ccccc1OCc1ccccc1C#N ZINC000005111887 170067286 /nfs/dbraw/zinc/06/72/86/170067286.db2.gz DZGYFSJFSPFWHL-UHFFFAOYSA-N 0 0 266.300 3.096 50 30 CGEARN COc1ccc(OC)c(C(=O)/C=C/c2ccc(C#N)cc2)c1 ZINC000005129425 170068943 /nfs/dbraw/zinc/06/89/43/170068943.db2.gz INUPHHDMRWBZIG-VQHVLOKHSA-N 0 0 293.322 3.472 50 30 CGEARN COc1ccc(C(=O)[C@H](C)Oc2ccccc2C#N)cc1 ZINC000005216116 170076966 /nfs/dbraw/zinc/07/69/66/170076966.db2.gz PNVLJVCNCDVTJY-LBPRGKRZSA-N 0 0 281.311 3.217 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000005511463 170106099 /nfs/dbraw/zinc/10/60/99/170106099.db2.gz CAQKKQRKQBDPIU-UHFFFAOYSA-N 0 0 287.702 3.439 50 30 CGEARN C=CCNC(=O)c1cc(-c2ccccn2)nc2ccccc21 ZINC000005520633 170107428 /nfs/dbraw/zinc/10/74/28/170107428.db2.gz SAMNQLSSNOJZSS-UHFFFAOYSA-N 0 0 289.338 3.213 50 30 CGEARN COc1ccc(C)cc1NC(=O)c1cccc(C#N)c1 ZINC000005701232 170130763 /nfs/dbraw/zinc/13/07/63/170130763.db2.gz DWLRXBCEBQSWGM-UHFFFAOYSA-N 0 0 266.300 3.128 50 30 CGEARN CCN(Cc1ccccc1)C(=O)c1cccc(C#N)c1 ZINC000005825205 170144395 /nfs/dbraw/zinc/14/43/95/170144395.db2.gz GEOVINZTERDLKJ-UHFFFAOYSA-N 0 0 264.328 3.221 50 30 CGEARN N#Cc1ccccc1NC(=O)c1c[nH]c2ccccc12 ZINC000005866858 170148470 /nfs/dbraw/zinc/14/84/70/170148470.db2.gz UWOKBEMQTDJVOM-UHFFFAOYSA-N 0 0 261.284 3.292 50 30 CGEARN Cc1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1 ZINC000006376097 170196073 /nfs/dbraw/zinc/19/60/73/170196073.db2.gz FVVWPYFRAIJCTO-UHFFFAOYSA-N 0 0 264.328 3.139 50 30 CGEARN C=CCSc1n[nH]c(-c2cc(Cl)ccc2OC)n1 ZINC000006464103 170203093 /nfs/dbraw/zinc/20/30/93/170203093.db2.gz JYXUMOXXUYVREW-UHFFFAOYSA-N 0 0 281.768 3.412 50 30 CGEARN CC(=CC(=O)C(F)(F)F)N[C@H](C)c1ccccc1 ZINC000006652131 170222539 /nfs/dbraw/zinc/22/25/39/170222539.db2.gz OUOWCFZLVJYNHV-AAXQSMANSA-N 0 0 257.255 3.372 50 30 CGEARN Cc1scc(C(=O)Nc2ccccc2C#N)c1C ZINC000006700218 170229103 /nfs/dbraw/zinc/22/91/03/170229103.db2.gz VUYFKUPXSHVRLX-UHFFFAOYSA-N 0 0 256.330 3.489 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000006731566 170236232 /nfs/dbraw/zinc/23/62/32/170236232.db2.gz VSOXAMQWTOLYPQ-UHFFFAOYSA-N 0 0 288.347 3.069 50 30 CGEARN COc1cccc(C2=NN/C(=N\c3ccccc3)SC2)c1 ZINC000006832064 170247830 /nfs/dbraw/zinc/24/78/30/170247830.db2.gz VUQAQPATXWFTFS-UHFFFAOYSA-N 0 0 297.383 3.423 50 30 CGEARN C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1ccccc1C#N ZINC000007382787 170281882 /nfs/dbraw/zinc/28/18/82/170281882.db2.gz JPEJHBWLAMRKJJ-LLVKDONJSA-N 0 0 283.306 3.136 50 30 CGEARN C[C@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000008168757 170322541 /nfs/dbraw/zinc/32/25/41/170322541.db2.gz OGLKBISLGPEOQW-CYBMUJFWSA-N 0 0 264.328 3.092 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)c(OC)c1 ZINC000008487261 170337655 /nfs/dbraw/zinc/33/76/55/170337655.db2.gz VJCBPDMFYVKGKW-CSKARUKUSA-N 0 0 293.322 3.472 50 30 CGEARN COc1ccc(-c2csc([S@@](C)=O)c2C#N)cc1 ZINC000008637190 170343610 /nfs/dbraw/zinc/34/36/10/170343610.db2.gz GVQYVNGDGQNXJN-SFHVURJKSA-N 0 0 277.370 3.033 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1csc(C)n1 ZINC000008718270 170349350 /nfs/dbraw/zinc/34/93/50/170349350.db2.gz KYMJXCGVXFWFPI-AWEZNQCLSA-N 0 0 285.372 3.204 50 30 CGEARN C=C(C)CN1C(=O)N[C@](C)(c2cccc3ccccc32)C1=O ZINC000009154936 170364592 /nfs/dbraw/zinc/36/45/92/170364592.db2.gz OGZBHNOMBPQZGY-GOSISDBHSA-N 0 0 294.354 3.183 50 30 CGEARN COc1ccc2c(C)cc3nnc(SCCC#N)n3c2c1 ZINC000009221586 170367580 /nfs/dbraw/zinc/36/75/80/170367580.db2.gz XMSZYQWEVDKDJF-UHFFFAOYSA-N 0 0 298.371 3.205 50 30 CGEARN N#Cc1ccccc1OCc1cc(-c2ccco2)on1 ZINC000009503395 170379527 /nfs/dbraw/zinc/37/95/27/170379527.db2.gz MLJVRRYSXKXLEW-UHFFFAOYSA-N 0 0 266.256 3.385 50 30 CGEARN C[C@@H](C#N)Oc1ccc(Br)cc1Cl ZINC000011944578 170459839 /nfs/dbraw/zinc/45/98/39/170459839.db2.gz GWKJRFPDTCDADM-LURJTMIESA-N 0 0 260.518 3.393 50 30 CGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCCCCC1 ZINC000012932173 170521382 /nfs/dbraw/zinc/52/13/82/170521382.db2.gz COAYAIGKNGYWCN-UHFFFAOYSA-N 0 0 297.358 3.267 50 30 CGEARN C[C@@H](CC(=O)Nc1ccc(F)c(F)c1)n1ccnc1 ZINC000021917419 171337422 /nfs/dbraw/zinc/33/74/22/171337422.db2.gz VYWFSMKBWZKABG-VIFPVBQESA-N 0 0 265.263 3.401 50 30 CGEARN C#CCNC(=O)c1sc(-c2cccc(Cl)c2)nc1C ZINC000022762288 171398361 /nfs/dbraw/zinc/39/83/61/171398361.db2.gz WGUXUMKYDVWJED-UHFFFAOYSA-N 0 0 290.775 3.135 50 30 CGEARN Cc1cccc(N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C ZINC000028744084 171572474 /nfs/dbraw/zinc/57/24/74/171572474.db2.gz WMQKIPMSYXDYFH-WMLDXEAASA-N 0 0 287.407 3.158 50 30 CGEARN N#Cc1nc(-c2cccnc2)oc1NCCc1ccccc1 ZINC000035672299 172344047 /nfs/dbraw/zinc/34/40/47/172344047.db2.gz UXNXHQDLVXGECG-UHFFFAOYSA-N 0 0 290.326 3.263 50 30 CGEARN N#Cc1ccc(CSCC(=O)N2CCCCCC2)cc1 ZINC000040460244 174270155 /nfs/dbraw/zinc/27/01/55/174270155.db2.gz NJHXBLMELGZQLX-UHFFFAOYSA-N 0 0 288.416 3.194 50 30 CGEARN CC(C)(O)C#Cc1ccc(-c2nc3ccccc3[nH]2)s1 ZINC000055183005 175572895 /nfs/dbraw/zinc/57/28/95/175572895.db2.gz KHBDGNMSKDWSDS-UHFFFAOYSA-N 0 0 282.368 3.414 50 30 CGEARN Cc1nc(Cl)cc(Oc2ccc(C#N)cc2C)n1 ZINC000060378752 175637519 /nfs/dbraw/zinc/63/75/19/175637519.db2.gz WITXOOOEWDIPGZ-UHFFFAOYSA-N 0 0 259.696 3.411 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1N(Cc1cccnc1)C1CC1 ZINC000071904115 176295048 /nfs/dbraw/zinc/29/50/48/176295048.db2.gz XCQGDXRISSIRGA-UHFFFAOYSA-N 0 0 294.314 3.030 50 30 CGEARN C[C@](O)(CNc1cccc(F)c1C#N)c1ccsc1 ZINC000077236548 177236929 /nfs/dbraw/zinc/23/69/29/177236929.db2.gz UXEHJPFOSRMHSZ-AWEZNQCLSA-N 0 0 276.336 3.078 50 30 CGEARN N#Cc1c(OC(F)(F)F)cccc1C(F)(F)F ZINC000263624048 416524256 /nfs/dbraw/zinc/52/42/56/416524256.db2.gz MZBNRPVCUZSFGX-UHFFFAOYSA-N 0 0 255.117 3.476 50 30 CGEARN Cc1ccccc1-c1c(C#N)c(N)nc2c1CCCC2 ZINC000019897373 292623835 /nfs/dbraw/zinc/62/38/35/292623835.db2.gz WVEYJRSZFWYQJB-UHFFFAOYSA-N 0 0 263.344 3.390 50 30 CGEARN N#CC1(C(=O)NCc2cccc(Cl)c2)CCCC1 ZINC000009726597 260037410 /nfs/dbraw/zinc/03/74/10/260037410.db2.gz SEHBCLPPEPSIRH-UHFFFAOYSA-N 0 0 262.740 3.040 50 30 CGEARN N#Cc1ccc(/C=C\c2ccc(O)c(Cl)c2)nc1 ZINC000255435883 287867341 /nfs/dbraw/zinc/86/73/41/287867341.db2.gz SQWZKLICUVTKQR-RJRFIUFISA-N 0 0 256.692 3.483 50 30 CGEARN CC(C)(C)[C@](C)(C#N)NC(=O)c1cc(F)cc2cccnc21 ZINC000239762060 277262930 /nfs/dbraw/zinc/26/29/30/277262930.db2.gz CKQCAURXKGGHCL-KRWDZBQOSA-N 0 0 299.349 3.432 50 30 CGEARN C[C@@H](C#N)NC(=O)c1cc2ccccc2c2cccnc12 ZINC000225525156 277537409 /nfs/dbraw/zinc/53/74/09/277537409.db2.gz JHOUXLYHTGAUQD-NSHDSACASA-N 0 0 275.311 3.030 50 30 CGEARN CC(=O)C1=C(C)N[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000000054993 277932199 /nfs/dbraw/zinc/93/21/99/277932199.db2.gz PCOMXNOKJLDWSJ-OALUTQOASA-N 0 0 292.382 3.482 50 30 CGEARN Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)[C@H](C)O2 ZINC000215941314 278879830 /nfs/dbraw/zinc/87/98/30/278879830.db2.gz GHNLKNWOERRCJQ-ZDUSSCGKSA-N 0 0 292.338 3.181 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000004470585 280259922 /nfs/dbraw/zinc/25/99/22/280259922.db2.gz AWXYMGVAGFPRNB-CHHVJCJISA-N 0 0 296.278 3.046 50 30 biogenic CGEARN Cc1cc([N+](=O)[O-])ccc1NC=C1CCCCC1=O ZINC000005739885 280661136 /nfs/dbraw/zinc/66/11/36/280661136.db2.gz CKYNOGVNAZBVAI-PKNBQFBNSA-N 0 0 260.293 3.342 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccccc1Cl)CCC2 ZINC000019608440 294864601 /nfs/dbraw/zinc/86/46/01/294864601.db2.gz WBPSKTWFUOYSFO-UHFFFAOYSA-N 0 0 269.735 3.345 50 30 CGEARN N#Cc1cnn2c1nccc2C12CC3CC(CC(C3)C1)C2 ZINC000006829982 294995733 /nfs/dbraw/zinc/99/57/33/294995733.db2.gz LSKHFZPCRWHLTR-UHFFFAOYSA-N 0 0 278.359 3.069 50 30 CGEARN C[C@@]1(c2ccccc2)C(=O)O[C@H](C#N)C12CCCCC2 ZINC000022034257 297926791 /nfs/dbraw/zinc/92/67/91/297926791.db2.gz WRUVMRDSJUDWRJ-GDBMZVCRSA-N 0 0 269.344 3.344 50 30 CGEARN C=C[C@H]1CCN(C(=O)NCCCc2cccc(C)c2)C1 ZINC000534669718 328346795 /nfs/dbraw/zinc/34/67/95/328346795.db2.gz CCCAPUASQXNIIY-HNNXBMFYSA-N 0 0 272.392 3.145 50 30 CGEARN N#Cc1cccc(C(=O)c2ccnc3ccccc32)c1 ZINC000083325675 327148101 /nfs/dbraw/zinc/14/81/01/327148101.db2.gz WHFLSSORWDYQEC-UHFFFAOYSA-N 0 0 258.280 3.337 50 30 CGEARN N#CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000048576988 329627428 /nfs/dbraw/zinc/62/74/28/329627428.db2.gz LQJBBWLZJQFHGA-UHFFFAOYSA-N 0 0 275.739 3.184 50 30 CGEARN C=CCC1(C(=O)NCC2(c3ccccc3)CC2)CCOCC1 ZINC000424553267 330374526 /nfs/dbraw/zinc/37/45/26/330374526.db2.gz CJRHLWJSVSJNRU-UHFFFAOYSA-N 0 0 299.414 3.207 50 30 CGEARN C[C@H](C#N)CNC(=O)C1(Sc2ccccc2)CCCC1 ZINC000071909768 525920252 /nfs/dbraw/zinc/92/02/52/525920252.db2.gz JRPFLTUZGTWIJO-CYBMUJFWSA-N 0 0 288.416 3.367 50 30 CGEARN N#CCN[C@H]1CCC[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000241693839 526472973 /nfs/dbraw/zinc/47/29/73/526472973.db2.gz QIDBZDMQTZOFRF-OLZOCXBDSA-N 0 0 268.282 3.455 50 30 CGEARN N#C[C@@H](NC(=O)c1ccsc1)c1cccc(Cl)c1 ZINC000069815445 526496734 /nfs/dbraw/zinc/49/67/34/526496734.db2.gz BQTMZHULJCXFSA-GFCCVEGCSA-N 0 0 276.748 3.396 50 30 CGEARN CCCCCCCCC(=O)NCCCn1ccnc1 ZINC000097941761 528121755 /nfs/dbraw/zinc/12/17/55/528121755.db2.gz DTAPHYBVYBELIP-UHFFFAOYSA-N 0 0 265.401 3.140 50 30 CGEARN CCCCCCCNC(=O)c1ccc(OC(C)=O)cc1 ZINC000097941770 528134658 /nfs/dbraw/zinc/13/46/58/528134658.db2.gz WVCWJLNMIWGJKG-UHFFFAOYSA-N 0 0 277.364 3.312 50 30 CGEARN CCOc1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000000513740 528633376 /nfs/dbraw/zinc/63/33/76/528633376.db2.gz HYBRPVIYHWPZQB-UHFFFAOYSA-N 0 0 266.300 3.209 50 30 CGEARN N#Cc1c(NC(=O)[C@H]2C[C@@H]2c2ccco2)sc2c1CCC2 ZINC000084432204 566881601 /nfs/dbraw/zinc/88/16/01/566881601.db2.gz JFGSZLRSOLMBHB-QWRGUYRKSA-N 0 0 298.367 3.444 50 30 CGEARN CC(=CC(=O)c1cccnc1)Nc1ccccc1F ZINC000206343720 570274639 /nfs/dbraw/zinc/27/46/39/570274639.db2.gz RDWMBCBSIRNSIB-LUAWRHEFSA-N 0 0 256.280 3.419 50 30 CGEARN CC(=O)C(C)=NOCc1nc(-c2cccs2)oc1C ZINC000888100996 619260999 /nfs/dbraw/zinc/26/09/99/619260999.db2.gz MIKPTCVYAWMYIP-UHFFFAOYSA-N 0 0 278.333 3.193 50 30 CGEARN Cc1[nH]c2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000254369320 619397012 /nfs/dbraw/zinc/39/70/12/619397012.db2.gz WMGYROGJPCUNSD-UHFFFAOYSA-N 0 0 289.342 3.221 50 30 CGEARN N#Cc1ccc(/C=C/c2csc(-c3ncccn3)n2)nc1 ZINC000044978001 622832377 /nfs/dbraw/zinc/83/23/77/622832377.db2.gz NTSNYIRFTYLZIR-SNAWJCMRSA-N 0 0 291.339 3.037 50 30 CGEARN N#Cc1nccc(/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000885966186 637336069 /nfs/dbraw/zinc/33/60/69/637336069.db2.gz DZYDGAXQYYKUBE-IWQZZHSRSA-N 0 0 286.678 3.080 50 30 CGEARN COc1ccc(C=NOCc2ccccc2C#N)c(OC)c1 ZINC000254746916 640914439 /nfs/dbraw/zinc/91/44/39/640914439.db2.gz NISWRFRRGSLWNY-UHFFFAOYSA-N 0 0 296.326 3.126 50 30 CGEARN C=C(C)C[C@H](C)C(=O)N[C@H](CO)c1csc(C(C)C)n1 ZINC000585127320 799678805 /nfs/dbraw/zinc/67/88/05/799678805.db2.gz XDMODAPGKKKUKO-NWDGAFQWSA-N 0 0 296.436 3.018 50 30 CGEARN N#Cc1ccc(/C=C\c2ccc(F)c([N+](=O)[O-])c2)nc1 ZINC000588611860 799721141 /nfs/dbraw/zinc/72/11/41/799721141.db2.gz AZVDPOAYBLRSAV-RJRFIUFISA-N 0 0 269.235 3.171 50 30 CGEARN C#CCCC1(CCC(=O)N2c3ccccc3C[C@@H]2C)N=N1 ZINC000952882702 800687479 /nfs/dbraw/zinc/68/74/79/800687479.db2.gz OLEFGXUTWTWVOK-ZDUSSCGKSA-N 0 0 281.359 3.320 50 30 CGEARN C=CCN(Cc1ccsc1)Cc1c(C)n[nH]c1C ZINC000952961064 800688252 /nfs/dbraw/zinc/68/82/52/800688252.db2.gz FVGZJEGNPCIEKI-UHFFFAOYSA-N 0 0 261.394 3.276 50 30 CGEARN C=CCN(Cc1ccsc1)Cc1nccn1C1CC1 ZINC001506405671 937989600 /nfs/dbraw/zinc/98/96/00/937989600.db2.gz GRUPSZNJRPSIBB-UHFFFAOYSA-N 0 0 273.405 3.468 50 30 CGEARN COc1cc(C#N)ccc1OCCSc1ccncc1 ZINC000096483163 230380612 /nfs/dbraw/zinc/38/06/12/230380612.db2.gz YLZQJXNNLVXJME-UHFFFAOYSA-N 0 0 286.356 3.133 50 30 CGEARN N#CCN[C@H](CC(F)(F)F)c1ccc(Cl)cc1 ZINC000096491614 230382631 /nfs/dbraw/zinc/38/26/31/230382631.db2.gz RCUIAZNHSUGCHF-SNVBAGLBSA-N 0 0 262.662 3.447 50 30 CGEARN COc1cccc(/C=C\C(=O)c2cnn(C(C)C)c2)c1 ZINC000097272334 230386692 /nfs/dbraw/zinc/38/66/92/230386692.db2.gz BAFQOVMKCCXABG-FPLPWBNLSA-N 0 0 270.332 3.369 50 30 CGEARN C[C@H](CS(=O)(=O)Cc1cccc(C#N)c1)c1ccccc1 ZINC000408515338 230402900 /nfs/dbraw/zinc/40/29/00/230402900.db2.gz WHVZQWOMVZELAE-CQSZACIVSA-N 0 0 299.395 3.277 50 30 CGEARN N#Cc1cc(N[C@@H](CO)c2ccco2)ccc1C(F)(F)F ZINC000095944329 185037642 /nfs/dbraw/zinc/03/76/42/185037642.db2.gz HMNBRDKYCDXSNL-LBPRGKRZSA-N 0 0 296.248 3.316 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1 ZINC000096765828 185112047 /nfs/dbraw/zinc/11/20/47/185112047.db2.gz AUASGIXYKXSCBT-OQFOIZHKSA-N 0 0 295.338 3.377 50 30 CGEARN Cc1nn(C)c2c1[C@H](c1ccc(C#N)cc1)SCC(=O)N2 ZINC000049545100 282277831 /nfs/dbraw/zinc/27/78/31/282277831.db2.gz HOHITCZFAHPFLJ-AWEZNQCLSA-N 0 0 298.371 3.024 50 30 CGEARN CCc1onc(C)c1NC(=O)[C@@H]1CCc2cccnc21 ZINC000329215107 529770512 /nfs/dbraw/zinc/77/05/12/529770512.db2.gz MECHJYOUDJWMEE-LLVKDONJSA-N 0 0 271.320 3.258 50 30 CGEARN CN(C)c1ccc(/C=C/C(=O)C2(O)CCCCC2)cc1 ZINC000001424462 529775069 /nfs/dbraw/zinc/77/50/69/529775069.db2.gz TWLLONUSNPFNDU-DHZHZOJOSA-N 0 0 273.376 3.030 50 30 CGEARN C/C=C/Cc1c(C)nc2sc(C#N)c(N)c2c1C ZINC000022002239 344893662 /nfs/dbraw/zinc/89/36/62/344893662.db2.gz MKTGIKNCDZQQNY-SNAWJCMRSA-N 0 0 257.362 3.486 50 30 CGEARN CCC(=O)ON=C1c2ccccc2CCc2ccccc21 ZINC000075283672 345499873 /nfs/dbraw/zinc/49/98/73/345499873.db2.gz JKVLIOBPKCMLFB-UHFFFAOYSA-N 0 0 279.339 3.491 50 30 CGEARN C[C@H](Nc1ccc2c(c1)CC(=O)N2)c1ccc(C#N)cc1 ZINC000076083329 345532263 /nfs/dbraw/zinc/53/22/63/345532263.db2.gz UCGYDFVQBHFAMA-NSHDSACASA-N 0 0 277.327 3.226 50 30 CGEARN N#Cc1cc(C(F)(F)F)ccc1N1CC[C@]2(CCOC2)C1 ZINC000095965329 345901373 /nfs/dbraw/zinc/90/13/73/345901373.db2.gz RLMUFLVAROGUMJ-AWEZNQCLSA-N 0 0 296.292 3.194 50 30 CGEARN N#C[C@@H]1CC[C@H](OC(=O)Cc2cccc(C(F)F)c2)C1 ZINC000170618348 346195714 /nfs/dbraw/zinc/19/57/14/346195714.db2.gz OLZVTQBUOYQQLX-YPMHNXCESA-N 0 0 279.286 3.402 50 30 CGEARN O=[N+]([O-])c1cc(/N=C/c2ccc(O)cc2)ccc1F ZINC000601147055 347875186 /nfs/dbraw/zinc/87/51/86/347875186.db2.gz GKFONABYUZWFSC-OVCLIPMQSA-N 0 0 260.224 3.190 50 30 CGEARN CCCCCCCON1C(=O)c2ccccc2C1=O ZINC000103669721 185854048 /nfs/dbraw/zinc/85/40/48/185854048.db2.gz ZOYUOADZAMUQSV-UHFFFAOYSA-N 0 0 261.321 3.185 50 30 CGEARN C[C@]1(C#N)CCC[N@H+](Cc2cccc3cc[nH]c32)C1 ZINC000612407059 348517610 /nfs/dbraw/zinc/51/76/10/348517610.db2.gz YKRWBMTWGJEYIF-MRXNPFEDSA-N 0 0 253.349 3.294 50 30 CGEARN C=CCNC(=O)c1ccccc1C(=O)c1ccc(CC)s1 ZINC000089286799 179765279 /nfs/dbraw/zinc/76/52/79/179765279.db2.gz HXNDSCZUECPOPL-UHFFFAOYSA-N 0 0 299.395 3.457 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1ccc2nn(C(C)C)cc2c1 ZINC000157551956 188323668 /nfs/dbraw/zinc/32/36/68/188323668.db2.gz BROYLSJLDCXFIF-ZDUSSCGKSA-N 0 0 299.378 3.431 50 30 CGEARN Fc1cccnc1OC(C(F)(F)F)C(F)(F)F ZINC000169725333 188662320 /nfs/dbraw/zinc/66/23/20/188662320.db2.gz OBWAVLHYUIEXSE-UHFFFAOYSA-N 0 0 263.112 3.093 50 30 CGEARN N#Cc1c(Cl)nsc1NC(=O)c1ccccc1F ZINC000004109946 283074613 /nfs/dbraw/zinc/07/46/13/283074613.db2.gz GSGQKLZWDQRFOO-UHFFFAOYSA-N 0 0 281.699 3.060 50 30 CGEARN N#Cc1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCC2 ZINC000003414242 283080939 /nfs/dbraw/zinc/08/09/39/283080939.db2.gz VOTMGLRUWMRKAO-UHFFFAOYSA-N 0 0 293.351 3.232 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCC3(CCCC3)C2)cc1 ZINC000174311431 188891617 /nfs/dbraw/zinc/89/16/17/188891617.db2.gz KNDQFSMYVUVISD-UHFFFAOYSA-N 0 0 269.348 3.356 50 30 CGEARN N#Cc1ccc(-c2sc3ncccc3c2N)cc1 ZINC000098063816 283120209 /nfs/dbraw/zinc/12/02/09/283120209.db2.gz HWMVVWXIHSICSL-UHFFFAOYSA-N 0 0 251.314 3.417 50 30 CGEARN N#Cc1ccc(N[C@@H]2CCOc3ccccc32)c([N+](=O)[O-])c1 ZINC000032743502 283180672 /nfs/dbraw/zinc/18/06/72/283180672.db2.gz XQMYJUCLWNKUMD-CYBMUJFWSA-N 0 0 295.298 3.402 50 30 CGEARN O=C(C#Cc1ccccc1)Nc1ccccc1Cl ZINC000006742549 283735639 /nfs/dbraw/zinc/73/56/39/283735639.db2.gz NDSUBKSOQLCHOZ-UHFFFAOYSA-N 0 0 255.704 3.330 50 30 CGEARN CCOC(=O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000000247093 368324866 /nfs/dbraw/zinc/32/48/66/368324866.db2.gz ZFAGEEKCOVAUTQ-VCHYOVAHSA-N 0 0 297.310 3.343 50 30 CGEARN N#Cc1cc2nnn(-c3cccc4ccccc43)c2cc1C#N ZINC000000034142 368273054 /nfs/dbraw/zinc/27/30/54/368273054.db2.gz HGKUCLTXCOOYHV-UHFFFAOYSA-N 0 0 295.305 3.317 50 30 CGEARN CC(=O)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000061179 368280930 /nfs/dbraw/zinc/28/09/30/368280930.db2.gz YLFCZBAYLNPBBI-MHWRWJLKSA-N 0 0 283.287 3.304 50 30 CGEARN Cc1ccc(NN=C(C#N)C(=N)N2CCCCCC2)cc1 ZINC000000066845 368281973 /nfs/dbraw/zinc/28/19/73/368281973.db2.gz QYMPACHMHMQLTD-ALKJHRAUSA-N 0 0 283.379 3.140 50 30 CGEARN C/C(=N\Cc1ccc2c(c1)OCO2)c1ccccc1O ZINC000000097720 368288452 /nfs/dbraw/zinc/28/84/52/368288452.db2.gz PTZNNSQNWBJDFK-GZTJUZNOSA-N 0 0 269.300 3.130 50 30 CGEARN CSc1nc(SC)c(C#N)c(-c2ccco2)n1 ZINC000000095058 368288525 /nfs/dbraw/zinc/28/85/25/368288525.db2.gz SDIQXKSIQPZHRF-UHFFFAOYSA-N 0 0 263.347 3.052 50 30 CGEARN N#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCC2 ZINC000000143330 368301146 /nfs/dbraw/zinc/30/11/46/368301146.db2.gz IWGRJVXMCSARIO-UHFFFAOYSA-N 0 0 294.379 3.417 50 30 CGEARN Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1 ZINC000000196712 368313221 /nfs/dbraw/zinc/31/32/21/368313221.db2.gz XCFNOLNPDVFHLF-UHFFFAOYSA-N 0 0 268.341 3.237 50 30 CGEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000000450065 368368749 /nfs/dbraw/zinc/36/87/49/368368749.db2.gz YWEWTZSURKJYGT-UFWORHAWSA-N 0 0 299.765 3.221 50 30 CGEARN CC(=O)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1 ZINC000000292610 368334823 /nfs/dbraw/zinc/33/48/23/368334823.db2.gz DAHBINYLJQZZCA-UHFFFAOYSA-N 0 0 262.268 3.425 50 30 CGEARN CCOc1ccc(/N=C/c2ccc(O)c(O)c2)cc1 ZINC000000297563 368335575 /nfs/dbraw/zinc/33/55/75/368335575.db2.gz MSEALPWYWDSFQZ-MHWRWJLKSA-N 0 0 257.289 3.247 50 30 CGEARN N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1cccc(Cl)c1 ZINC000000297546 368335778 /nfs/dbraw/zinc/33/57/78/368335778.db2.gz RCBLMWWXZLYFGM-UHFFFAOYSA-N 0 0 286.747 3.016 50 30 CGEARN N#Cc1nc(COc2ccccc2)oc1NCc1ccco1 ZINC000000794739 368395287 /nfs/dbraw/zinc/39/52/87/368395287.db2.gz DLEKRYBDMGAQAV-UHFFFAOYSA-N 0 0 295.298 3.330 50 30 CGEARN CC(=O)C(=NNc1ccccc1)N1CCCc2ccccc21 ZINC000001439928 368415118 /nfs/dbraw/zinc/41/51/18/368415118.db2.gz IIBHOXQOBPYWFK-ZZEZOPTASA-N 0 0 293.370 3.454 50 30 CGEARN CN(C)/C=C/C(=O)/C=C/c1cccc(C(F)(F)F)c1 ZINC000001392188 368410096 /nfs/dbraw/zinc/41/00/96/368410096.db2.gz MJZCCUFMEHAHAA-BLHCBFLLSA-N 0 0 269.266 3.363 50 30 CGEARN N/N=C1\CC2(c3ccccc31)C1CC3CC(C1)CC2C3 ZINC000001391386 368410245 /nfs/dbraw/zinc/41/02/45/368410245.db2.gz XUQFCJNSNCJAFZ-LVZFUZTISA-N 0 0 266.388 3.447 50 30 CGEARN COc1cccc(C=Nc2ccc(C(C)=O)cc2)c1O ZINC000002167533 368448157 /nfs/dbraw/zinc/44/81/57/368448157.db2.gz RNLPKRGMSYKQJE-LICLKQGHSA-N 0 0 269.300 3.354 50 30 CGEARN O=S(=O)(/N=C/C=C/c1ccccc1)c1ccccc1 ZINC000002197059 368449490 /nfs/dbraw/zinc/44/94/90/368449490.db2.gz FLKIIIPKCJGYIM-NJKRNUQASA-N 0 0 271.341 3.160 50 30 CGEARN N#CCOc1ccc2c(c1)oc(=O)cc2-c1ccccc1 ZINC000001778823 368438478 /nfs/dbraw/zinc/43/84/78/368438478.db2.gz GQMKWCKHXDYMRA-UHFFFAOYSA-N 0 0 277.279 3.362 50 30 CGEARN COc1ccccc1/C=N/OC(=O)c1ccc(F)cc1 ZINC000002534557 368462039 /nfs/dbraw/zinc/46/20/39/368462039.db2.gz PZASWDOXXDTZIZ-LICLKQGHSA-N 0 0 273.263 3.025 50 30 CGEARN N#Cc1cnn2c1nc(-c1ccc(F)cc1)cc2C(F)F ZINC000002766547 368476861 /nfs/dbraw/zinc/47/68/61/368476861.db2.gz GORKSRWXUIAPBT-UHFFFAOYSA-N 0 0 288.232 3.345 50 30 CGEARN CSc1nnc(C(F)F)n1/N=C/c1sccc1C ZINC000002788908 368478694 /nfs/dbraw/zinc/47/86/94/368478694.db2.gz IBWRJBWHNVMMKZ-WLRTZDKTSA-N 0 0 288.348 3.190 50 30 CGEARN N=c1scc(-c2ccccc2)n1/N=C/c1ccco1 ZINC000003078941 368491708 /nfs/dbraw/zinc/49/17/08/368491708.db2.gz WHWIVUJIWKXZLO-ZGVGYNHESA-N 0 0 269.329 3.171 50 30 CGEARN Nc1nc(-c2cccs2)cn1/N=C/c1ccccc1 ZINC000003888411 368522617 /nfs/dbraw/zinc/52/26/17/368522617.db2.gz HKWRPQGMJRORIH-CXUHLZMHSA-N 0 0 268.345 3.076 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004011814 368525699 /nfs/dbraw/zinc/52/56/99/368525699.db2.gz YPBJAJKMNVQHFX-JXMROGBWSA-N 0 0 283.283 3.500 50 30 CGEARN COc1ccc(COC(=O)c2cccc(C#N)c2)cc1F ZINC000003518570 368510738 /nfs/dbraw/zinc/51/07/38/368510738.db2.gz LHGRZDZOOSWDJT-UHFFFAOYSA-N 0 0 285.274 3.063 50 30 CGEARN N#Cc1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000003603817 368515219 /nfs/dbraw/zinc/51/52/19/368515219.db2.gz IMFMMRHHIXAMPW-UHFFFAOYSA-N 0 0 256.692 3.464 50 30 CGEARN CCN(CC)c1ccc(CN=Nc2nc(C)cc(C)n2)cc1 ZINC000004869570 368558086 /nfs/dbraw/zinc/55/80/86/368558086.db2.gz LQJPHZXMKIKHNK-LDADJPATSA-N 0 0 297.406 3.386 50 30 CGEARN C=CCOc1cccc(-c2nc(-c3ccccn3)no2)c1 ZINC000004869385 368558895 /nfs/dbraw/zinc/55/88/95/368558895.db2.gz UVTQIXXNADXFKG-UHFFFAOYSA-N 0 0 279.299 3.363 50 30 CGEARN Oc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000004181785 368535660 /nfs/dbraw/zinc/53/56/60/368535660.db2.gz PGZCKYYDSQEZCL-CNHKJKLMSA-N 0 0 281.237 3.252 50 30 CGEARN Cc1cccc(NC(=S)N/N=C/c2cccs2)c1 ZINC000004231449 368538127 /nfs/dbraw/zinc/53/81/27/368538127.db2.gz JFLYYEGANHUCFZ-NTEUORMPSA-N 0 0 275.402 3.377 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000004416173 368546116 /nfs/dbraw/zinc/54/61/16/368546116.db2.gz IZAPEHBYKHEQNI-XBXARRHUSA-N 0 0 296.322 3.363 50 30 biogenic CGEARN CC(=O)c1ccc(OCc2ccc(C#N)cc2F)cc1 ZINC000011297269 368590219 /nfs/dbraw/zinc/59/02/19/368590219.db2.gz QBUPUEVGTQGKGV-UHFFFAOYSA-N 0 0 269.275 3.479 50 30 CGEARN COc1ccccc1/N=C1/c2cc(C)ccc2NC1=O ZINC000005687788 368564435 /nfs/dbraw/zinc/56/44/35/368564435.db2.gz JIJCXGNEOXZMAA-UHFFFAOYSA-N 0 0 266.300 3.077 50 30 CGEARN Cc1csc([C@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)n1 ZINC000006585702 368567729 /nfs/dbraw/zinc/56/77/29/368567729.db2.gz ZOBLFKJMWZWKKU-WBVHZDCISA-N 0 0 295.411 3.438 50 30 CGEARN C/C(=C\C(=O)c1cccc(C(F)(F)F)c1)N(C)C ZINC000012350177 368608603 /nfs/dbraw/zinc/60/86/03/368608603.db2.gz YAXJIMUPTRNSNK-VQHVLOKHSA-N 0 0 257.255 3.354 50 30 CGEARN COc1cc(C#N)ccc1OCc1cn2cc(C)ccc2n1 ZINC000012520142 368616046 /nfs/dbraw/zinc/61/60/46/368616046.db2.gz ADZDRUXLYQSRCX-UHFFFAOYSA-N 0 0 293.326 3.102 50 30 CGEARN C[C@@H](Oc1ccc(F)cc1)C(=O)OCc1cccc(C#N)c1 ZINC000012790194 368628058 /nfs/dbraw/zinc/62/80/58/368628058.db2.gz NJPXFIUJOSZABE-GFCCVEGCSA-N 0 0 299.301 3.208 50 30 CGEARN N#Cc1ccc(NCc2coc(-c3cccs3)n2)nc1 ZINC000012817568 368629712 /nfs/dbraw/zinc/62/97/12/368629712.db2.gz OCORQROFFOJUQQ-UHFFFAOYSA-N 0 0 282.328 3.282 50 30 CGEARN O=C(Nc1cccc(C#Cc2ccccc2)c1)[C@@H]1CCCO1 ZINC000012857231 368630991 /nfs/dbraw/zinc/63/09/91/368630991.db2.gz VETQCIHVGGNVKG-SFHVURJKSA-N 0 0 291.350 3.204 50 30 CGEARN COc1ccccc1CCC(=O)Oc1ccccc1C#N ZINC000012886758 368632250 /nfs/dbraw/zinc/63/22/50/368632250.db2.gz NAWAAKKXPKLCCZ-UHFFFAOYSA-N 0 0 281.311 3.105 50 30 CGEARN C=CCNC(=O)c1ccc(COc2ccc(C)cc2)o1 ZINC000012930549 368635692 /nfs/dbraw/zinc/63/56/92/368635692.db2.gz QPQQYVLQUSFPRA-UHFFFAOYSA-N 0 0 271.316 3.083 50 30 CGEARN CCS[C@H](C)C[C@H]1Cc2onc(C)c2/C(=N\O)C1 ZINC000013154772 368646100 /nfs/dbraw/zinc/64/61/00/368646100.db2.gz WSPHPYGXDDGWJW-CRPHWPJVSA-N 0 0 268.382 3.255 50 30 CGEARN Cc1noc2c1[C@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 ZINC000013722194 368664011 /nfs/dbraw/zinc/66/40/11/368664011.db2.gz YVAYAZUXLZQZTI-HNNXBMFYSA-N 0 0 296.326 3.253 50 30 CGEARN N#CCc1cc(OC(F)(F)F)ccc1Br ZINC000016125782 368708892 /nfs/dbraw/zinc/70/88/92/368708892.db2.gz AMSZMPJUHOLLSY-UHFFFAOYSA-N 0 0 280.043 3.414 50 30 CGEARN C=CCn1c2ccccc2nc1[C@@H]1CC(=O)N(CCCC)C1 ZINC000014094754 368674295 /nfs/dbraw/zinc/67/42/95/368674295.db2.gz MYTGDJIXRWXFMW-CQSZACIVSA-N 0 0 297.402 3.338 50 30 CGEARN CN(/N=C(\c1ccccc1)c1ccncc1)c1ccccn1 ZINC000018192074 368741953 /nfs/dbraw/zinc/74/19/53/368741953.db2.gz OUZGCJVUFCUPPJ-DYTRJAOYSA-N 0 0 288.354 3.365 50 30 CGEARN C/C(=N/OC(=O)c1ccccc1O)c1cccs1 ZINC000017186352 368730095 /nfs/dbraw/zinc/73/00/95/368730095.db2.gz CJHJYHCGIPBGJR-ZROIWOOFSA-N 0 0 261.302 3.035 50 30 CGEARN C=CCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21 ZINC000019757534 368763061 /nfs/dbraw/zinc/76/30/61/368763061.db2.gz NIABKYFIOQWONQ-UHFFFAOYSA-N 0 0 297.383 3.053 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2ccc3nccnc3c2)o1 ZINC000023175960 368817473 /nfs/dbraw/zinc/81/74/73/368817473.db2.gz OKUFXSIFXHJXTC-FNORWQNLSA-N 0 0 264.284 3.427 50 30 CGEARN Cc1cc(SCc2ccc(C#N)cc2)nc(C)n1 ZINC000024569368 368831333 /nfs/dbraw/zinc/83/13/33/368831333.db2.gz RJNVLJLHAKJZOG-UHFFFAOYSA-N 0 0 255.346 3.257 50 30 CGEARN CC(=O)Nc1ccc(CNc2cccc(F)c2C#N)cc1 ZINC000026144533 368855965 /nfs/dbraw/zinc/85/59/65/368855965.db2.gz PWZVDZAILDSIPW-UHFFFAOYSA-N 0 0 283.306 3.268 50 30 CGEARN C=CCOc1c(CCC)cc(C(N)=O)c(C)c1CC ZINC000033640212 368968319 /nfs/dbraw/zinc/96/83/19/368968319.db2.gz FDMAWHUZGQLJAY-UHFFFAOYSA-N 0 0 261.365 3.174 50 30 CGEARN CC(=O)c1sc(N=NCc2ccc(C)cc2)nc1C ZINC000031854451 368919567 /nfs/dbraw/zinc/91/95/67/368919567.db2.gz QQZDCLCEKRBMOS-NVNXTCNLSA-N 0 0 273.361 3.409 50 30 CGEARN CCCC[C@H](CC)CNc1ncc([N+](=O)[O-])cc1C#N ZINC000032829499 368947055 /nfs/dbraw/zinc/94/70/55/368947055.db2.gz YXTHOPXYDYBPEN-NSHDSACASA-N 0 0 276.340 3.490 50 30 CGEARN CSc1ccc(CN(C)c2ccc(C#N)cn2)cc1 ZINC000032869490 368948874 /nfs/dbraw/zinc/94/88/74/368948874.db2.gz VNDWCOUCQWMYIB-UHFFFAOYSA-N 0 0 269.373 3.312 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc(O)cc2)c(OC)c1 ZINC000033414296 368963928 /nfs/dbraw/zinc/96/39/28/368963928.db2.gz LNEYYODFMSUKGY-POHAHGRESA-N 0 0 284.311 3.306 50 30 CGEARN Cc1ccn2cc(CSc3ncccc3C#N)nc2c1 ZINC000036242370 369014641 /nfs/dbraw/zinc/01/46/41/369014641.db2.gz OEDSPFOPLLSTTR-UHFFFAOYSA-N 0 0 280.356 3.202 50 30 CGEARN CC(=O)c1ccccc1NCc1ccccc1C#N ZINC000036393399 369019108 /nfs/dbraw/zinc/01/91/08/369019108.db2.gz WRAKEDRSKBGBTE-UHFFFAOYSA-N 0 0 250.301 3.373 50 30 CGEARN Cc1ccc(/C=C/C(=O)NCC#Cc2ccccc2)s1 ZINC000042062198 369200694 /nfs/dbraw/zinc/20/06/94/369200694.db2.gz LMBGVXJUWGFXRF-VAWYXSNFSA-N 0 0 281.380 3.238 50 30 CGEARN C=CC[C@@H](CCO[C@@H]1CCCCO1)C(=O)OC(C)(C)C ZINC000045072084 369274940 /nfs/dbraw/zinc/27/49/40/369274940.db2.gz KHXJSJAVCRIEHO-UONOGXRCSA-N 0 0 284.396 3.454 50 30 CGEARN C=CCNC(=O)Nc1c(C)cc(Br)cc1C ZINC000048466621 369353724 /nfs/dbraw/zinc/35/37/24/369353724.db2.gz BWJPOXZJTBOWIV-UHFFFAOYSA-N 0 0 283.169 3.373 50 30 CGEARN N#Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc12 ZINC000051319122 369448573 /nfs/dbraw/zinc/44/85/73/369448573.db2.gz BAZDPLKZUHHLOX-UHFFFAOYSA-N 0 0 293.301 3.291 50 30 CGEARN N#CCN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000230067318 189804699 /nfs/dbraw/zinc/80/46/99/189804699.db2.gz KWBQFDMCWGGSEX-YESZJQIVSA-N 0 0 288.366 3.017 50 30 CGEARN C[C@@H](c1nc(C2CC2)no1)N(C)Cc1ccc(C#N)cc1 ZINC000052581299 369469427 /nfs/dbraw/zinc/46/94/27/369469427.db2.gz WODQDZHUEOMWQM-NSHDSACASA-N 0 0 282.347 3.012 50 30 CGEARN CCCn1ccnc1SCc1ccc(C#N)cc1 ZINC000054169967 369495895 /nfs/dbraw/zinc/49/58/95/369495895.db2.gz JPVOPRSHJQLVLN-UHFFFAOYSA-N 0 0 257.362 3.457 50 30 CGEARN C=CCN(CC#Cc1ccccc1)Cc1ccncc1 ZINC000055327456 369514609 /nfs/dbraw/zinc/51/46/09/369514609.db2.gz OLNZGPNMTZTSRU-UHFFFAOYSA-N 0 0 262.356 3.121 50 30 CGEARN C=CCn1cc(-c2nc3c(cccc3C)[nH]2)c(C)n1 ZINC000055309888 369515171 /nfs/dbraw/zinc/51/51/71/369515171.db2.gz YMQXFJIQRCXCAI-UHFFFAOYSA-N 0 0 252.321 3.229 50 30 CGEARN CCC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000062878020 369631115 /nfs/dbraw/zinc/63/11/15/369631115.db2.gz BYUODJLSBRXZBQ-QGZVFWFLSA-N 0 0 286.375 3.025 50 30 CGEARN Cc1ccc2nc(C)c(C(=O)NC3(C#N)CCC3)cc2c1 ZINC000063476996 369645797 /nfs/dbraw/zinc/64/57/97/369645797.db2.gz MSRKKDBEXIOQQH-UHFFFAOYSA-N 0 0 279.343 3.028 50 30 CGEARN CCc1ccc2ncc(C#N)c(N3CCCC3)c2c1 ZINC000064438749 369653124 /nfs/dbraw/zinc/65/31/24/369653124.db2.gz YGOOTZPWCJMSEO-UHFFFAOYSA-N 0 0 251.333 3.269 50 30 CGEARN CC(C)(C)c1csc(CNC(=O)c2cccc(C#N)c2)n1 ZINC000069532468 369763424 /nfs/dbraw/zinc/76/34/24/369763424.db2.gz QPVZRSYEVHUUCW-UHFFFAOYSA-N 0 0 299.399 3.242 50 30 CGEARN C[C@@H](OC(=O)c1ccncc1F)c1ccc(C#N)cc1 ZINC000079012971 369960215 /nfs/dbraw/zinc/96/02/15/369960215.db2.gz RBOOZNVLABSOKD-SNVBAGLBSA-N 0 0 270.263 3.010 50 30 CGEARN C=CCOc1ccc(C(=O)N(C)CC2CCC2)cc1 ZINC000083859103 370009001 /nfs/dbraw/zinc/00/90/01/370009001.db2.gz CYQCVSCGUZXCHA-UHFFFAOYSA-N 0 0 259.349 3.124 50 30 CGEARN CC[C@H](C)C(=O)OC[C@H](C#N)Cc1cccs1 ZINC000089942159 370051901 /nfs/dbraw/zinc/05/19/01/370051901.db2.gz RPAYIDKVJJCGPK-QWRGUYRKSA-N 0 0 251.351 3.020 50 30 CGEARN N#CCN(C(=O)[C@H]1C[C@@H]1c1ccco1)C1CCCCCC1 ZINC000095418706 370186287 /nfs/dbraw/zinc/18/62/87/370186287.db2.gz UJMJCWLGBDJNJL-GJZGRUSLSA-N 0 0 286.375 3.458 50 30 CGEARN CCc1cnccc1C(=O)N[C@H](C#N)c1cccc(Cl)c1 ZINC000097110837 370226489 /nfs/dbraw/zinc/22/64/89/370226489.db2.gz GVQIDNPARVWAKK-OAHLLOKOSA-N 0 0 299.761 3.292 50 30 CGEARN O=C(/C=C\c1cccc2c1OCO2)c1ccc(F)cc1 ZINC000097147152 370230307 /nfs/dbraw/zinc/23/03/07/370230307.db2.gz YLKCIJSHVMCCHR-TWGQIWQCSA-N 0 0 270.259 3.451 50 30 CGEARN C=CCN(c1nc(C(F)(F)F)ccc1C#N)C1CC1 ZINC000095437110 370194107 /nfs/dbraw/zinc/19/41/07/370194107.db2.gz OLYKSWGRAONMSI-UHFFFAOYSA-N 0 0 267.254 3.127 50 30 CGEARN C=CCn1ccc(=O)c2cccc(OC(F)(F)F)c21 ZINC000095437186 370194340 /nfs/dbraw/zinc/19/43/40/370194340.db2.gz WGEJNTPCEABDKR-UHFFFAOYSA-N 0 0 269.222 3.086 50 30 CGEARN N#C[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 ZINC000097694959 370251841 /nfs/dbraw/zinc/25/18/41/370251841.db2.gz YIHCMVFNDDDRBO-NSHDSACASA-N 0 0 268.282 3.441 50 30 CGEARN CCCOc1c(Br)cc(/C=N/O)cc1OC ZINC000100182677 370274248 /nfs/dbraw/zinc/27/42/48/370274248.db2.gz SCTSKSMXYFYWOO-NTUHNPAUSA-N 0 0 288.141 3.055 50 30 CGEARN N#C[C@@H]1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1 ZINC000220189889 376207672 /nfs/dbraw/zinc/20/76/72/376207672.db2.gz VAFJUOFKBHSECA-LBPRGKRZSA-N 0 0 296.292 3.010 50 30 CGEARN N#Cc1cc(Cn2cnc(-c3ccccc3)n2)ccc1F ZINC000158620605 372076492 /nfs/dbraw/zinc/07/64/92/372076492.db2.gz VHXFDTHKSOEIKM-UHFFFAOYSA-N 0 0 278.290 3.004 50 30 CGEARN CC(C)(CC#C[Si](C)(C)C)[C@@H](O)CCC1(C)OCCO1 ZINC000169828642 372632648 /nfs/dbraw/zinc/63/26/48/372632648.db2.gz DODJRWBUMOCCPH-AWEZNQCLSA-N 0 0 298.499 3.188 50 30 CGEARN Cc1ccc(/C=C/CC(=O)N[C@@H](C#N)C(C)C)cc1 ZINC000170596751 372639434 /nfs/dbraw/zinc/63/94/34/372639434.db2.gz REVZOUREPAPVEO-RGDDUWESSA-N 0 0 256.349 3.063 50 30 CGEARN Cc1[nH]c2c(cc(C)cc2CNc2nccnc2C#N)c1C ZINC000170618554 372643430 /nfs/dbraw/zinc/64/34/30/372643430.db2.gz SDKNMIKWMCECNV-UHFFFAOYSA-N 0 0 291.358 3.367 50 30 CGEARN Cc1occc1COC(=O)c1cccc(CC#N)c1 ZINC000079102113 541919274 /nfs/dbraw/zinc/91/92/74/541919274.db2.gz TWJSTBUZUHAEKP-UHFFFAOYSA-N 0 0 255.273 3.011 50 30 CGEARN C=CC(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 ZINC000328599139 374368979 /nfs/dbraw/zinc/36/89/79/374368979.db2.gz PYWPQJNHBVBIBN-OAHLLOKOSA-N 0 0 281.359 3.451 50 30 CGEARN C=CC(=O)NCc1ccc(COCC(F)(F)F)cc1 ZINC000328594463 374369036 /nfs/dbraw/zinc/36/90/36/374369036.db2.gz LOLAVXGTBQDBTH-UHFFFAOYSA-N 0 0 273.254 3.408 50 30 CGEARN C=C[C@H](C)N1CCO[C@@H](c2nc(C(C)(C)C)cs2)C1 ZINC000222189686 376231223 /nfs/dbraw/zinc/23/12/23/376231223.db2.gz CYPTVFMTIQHFTA-NWDGAFQWSA-N 0 0 280.437 3.388 50 30 CGEARN CCCCCCOc1ccc(C=NNC(=S)NC)cc1 ZINC000252457599 377624242 /nfs/dbraw/zinc/62/42/42/377624242.db2.gz VQYGOIPWZIOLJH-UHFFFAOYSA-N 0 0 293.436 3.074 50 30 CGEARN CC(=NOCC(=O)Nc1ccccc1)c1cccs1 ZINC000252597933 377641654 /nfs/dbraw/zinc/64/16/54/377641654.db2.gz CWLYHECOFXRVKJ-UHFFFAOYSA-N 0 0 274.345 3.127 50 30 CGEARN CCOC=Nc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000252642564 377644606 /nfs/dbraw/zinc/64/46/06/377644606.db2.gz ZNUISQCKJBTMGA-UHFFFAOYSA-N 0 0 278.315 3.364 50 30 CGEARN Cc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)s1 ZINC000254791842 377713687 /nfs/dbraw/zinc/71/36/87/377713687.db2.gz SNPUYHGJFPSNLF-UHFFFAOYSA-N 0 0 256.334 3.379 50 30 CGEARN CCOc1ccc(O)c(C=Nc2ccc(O)cc2)c1 ZINC000254822886 377714864 /nfs/dbraw/zinc/71/48/64/377714864.db2.gz ZRJJDXGCWXTFDV-UHFFFAOYSA-N 0 0 257.289 3.247 50 30 CGEARN Cc1ccccc1C=NOCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000254836006 377715142 /nfs/dbraw/zinc/71/51/42/377715142.db2.gz FTZBLBSOMRINCH-HUUCEWRRSA-N 0 0 288.391 3.135 50 30 CGEARN S=C1N=NCN1N=Cc1ccc(-c2ccccc2)cc1 ZINC000254448879 377707896 /nfs/dbraw/zinc/70/78/96/377707896.db2.gz PPISELNVJVPJFQ-UHFFFAOYSA-N 0 0 280.356 3.116 50 30 CGEARN CCn1c(SCC2(C#N)CCC2)nnc1-c1ccco1 ZINC000408519758 380016417 /nfs/dbraw/zinc/01/64/17/380016417.db2.gz ZIXPJTNKGQMZJH-UHFFFAOYSA-N 0 0 288.376 3.344 50 30 CGEARN N#Cc1ccnc(NC[C@H]2CCN(c3ccc(F)cc3)C2)c1 ZINC000283749338 380085960 /nfs/dbraw/zinc/08/59/60/380085960.db2.gz KRBVNDJREUIMEA-CQSZACIVSA-N 0 0 296.349 3.031 50 30 CGEARN COc1ccc(C=N/N=C/c2ccc(OC)cc2)cc1 ZINC000252394567 542350010 /nfs/dbraw/zinc/35/00/10/542350010.db2.gz SVAKQZXLNBBOTG-AJNZCQSTSA-N 0 0 268.316 3.157 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C\c1c[nH]c2ccccc12 ZINC000002122886 285015897 /nfs/dbraw/zinc/01/58/97/285015897.db2.gz DJDXGMDUEUZCMA-APSNUPSMSA-N 0 0 277.279 3.490 50 30 biogenic CGEARN O=C1c2ccccc2C(=O)C1=CN1CCc2ccccc21 ZINC000002571112 285019379 /nfs/dbraw/zinc/01/93/79/285019379.db2.gz HYZVZBXZUAODLR-UHFFFAOYSA-N 0 0 275.307 3.012 50 30 CGEARN N#CCOc1ccc2occ(C(=O)c3ccco3)c2c1 ZINC000096184230 256794019 /nfs/dbraw/zinc/79/40/19/256794019.db2.gz VMSKFVVRUCWVMA-UHFFFAOYSA-N 0 0 267.240 3.159 50 30 CGEARN Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CCC#N)n1 ZINC000095438945 184985296 /nfs/dbraw/zinc/98/52/96/184985296.db2.gz LJJLDOGLSVXQCT-UHFFFAOYSA-N 0 0 281.146 3.474 50 30 CGEARN COc1cccc(NC(=O)Oc2ccc(C#N)cc2)c1 ZINC000000398237 391909003 /nfs/dbraw/zinc/90/90/03/391909003.db2.gz YQJRHSALALRNQR-UHFFFAOYSA-N 0 0 268.272 3.178 50 30 CGEARN C=CCc1cc(OC)ccc1OCCCCn1ccnc1 ZINC000003461746 391916961 /nfs/dbraw/zinc/91/69/61/391916961.db2.gz PLAZTIIYFPRBLT-UHFFFAOYSA-N 0 0 286.375 3.479 50 30 CGEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000004809869 391921253 /nfs/dbraw/zinc/92/12/53/391921253.db2.gz OMZSGXAKVDKHPZ-ZDUSSCGKSA-N 0 0 297.402 3.337 50 30 CGEARN Cc1c(/C=C2/CCc3ccccc3C2=O)cc(C#N)n1C ZINC000009478947 391928519 /nfs/dbraw/zinc/92/85/19/391928519.db2.gz BFJYSNAQSDOJOM-ZROIWOOFSA-N 0 0 276.339 3.418 50 30 CGEARN Cc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)s1 ZINC000022016481 391942777 /nfs/dbraw/zinc/94/27/77/391942777.db2.gz JWGPARFFLIKAAV-QPEQYQDCSA-N 0 0 258.298 3.378 50 30 CGEARN C=CCN(Cc1[nH]c(CC)nc1C)Cc1ccccc1OC ZINC000055060728 392095047 /nfs/dbraw/zinc/09/50/47/392095047.db2.gz GYOUCLYBJXLQCB-UHFFFAOYSA-N 0 0 299.418 3.477 50 30 CGEARN C=CCn1cc(CN(C)[C@H](C)c2nccs2)c(C)n1 ZINC000055036475 392095339 /nfs/dbraw/zinc/09/53/39/392095339.db2.gz SDBSSUDYNNFFAT-GFCCVEGCSA-N 0 0 276.409 3.027 50 30 CGEARN C=CCn1cc(CN2CC[C@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037213 392095500 /nfs/dbraw/zinc/09/55/00/392095500.db2.gz KHMWQGUTZTYYHP-SFHVURJKSA-N 0 0 297.402 3.333 50 30 CGEARN C=CCN(Cc1cc(C)n[nH]1)Cc1ccccc1C ZINC000055119461 392096838 /nfs/dbraw/zinc/09/68/38/392096838.db2.gz RXPRSMQOBAWFGJ-UHFFFAOYSA-N 0 0 255.365 3.215 50 30 CGEARN C[C@@H](C#N)CNC(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000071915492 392193252 /nfs/dbraw/zinc/19/32/52/392193252.db2.gz LITCMVXKLSAJLE-WDEREUQCSA-N 0 0 298.308 3.160 50 30 CGEARN C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095676491 392244419 /nfs/dbraw/zinc/24/44/19/392244419.db2.gz HIXXYZPZBSOJHD-UHFFFAOYSA-N 0 0 272.135 3.360 50 30 CGEARN C[C@@H](CC#N)N(C)C(=O)Nc1ccc(OCC2CC2)cc1 ZINC000086295842 392225009 /nfs/dbraw/zinc/22/50/09/392225009.db2.gz YKZLHEVSCKJCCL-LBPRGKRZSA-N 0 0 287.363 3.241 50 30 CGEARN COC(=O)c1ccc(/C=C\C(=O)c2ccc(F)cc2F)o1 ZINC000096313861 392248043 /nfs/dbraw/zinc/24/80/43/392248043.db2.gz IFRDSRQAZYLWSQ-UTCJRWHESA-N 0 0 292.237 3.241 50 30 CGEARN CC(C)c1nnc(NC(=O)[C@H]2Oc3ccccc3[C@@H]2C)[nH]1 ZINC000096410103 392250524 /nfs/dbraw/zinc/25/05/24/392250524.db2.gz JGVDNIPCJUGVCD-CABZTGNLSA-N 0 0 286.335 3.081 50 30 CGEARN C=CC[C@@H](CC)NC(=O)NCc1ccn(C2CCCC2)n1 ZINC000242263455 131080406 /nfs/dbraw/zinc/08/04/06/131080406.db2.gz XZIYBPAMXMROQJ-CYBMUJFWSA-N 0 0 290.411 3.152 50 30 CGEARN N#Cc1ccnc(N2CCC[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000328586349 392675424 /nfs/dbraw/zinc/67/54/24/392675424.db2.gz MHTIBCITVXAFLE-AWEZNQCLSA-N 0 0 293.326 3.023 50 30 CGEARN C=CC[C@H](CC)NC(=O)Nc1c(C)onc1CC ZINC000390835497 392927878 /nfs/dbraw/zinc/92/78/78/392927878.db2.gz ORODWHCLVNLMSD-JTQLQIEISA-N 0 0 251.330 3.022 50 30 CGEARN ON=C1CCCc2[nH]c3ccc(Br)cc3c21 ZINC000252622800 393124037 /nfs/dbraw/zinc/12/40/37/393124037.db2.gz OCXVOQRRMZRPMB-UHFFFAOYSA-N 0 0 279.137 3.445 50 30 CGEARN Cc1ccc(-c2nn(C(C)(C)C)c(N)c2C#N)cc1 ZINC000003883463 292032499 /nfs/dbraw/zinc/03/24/99/292032499.db2.gz FDNROCKESXLTQY-UHFFFAOYSA-N 0 0 254.337 3.067 50 30 in-vitro CGEARN C[C@@]1(C#N)CCCN(Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000670446651 543155269 /nfs/dbraw/zinc/15/52/69/543155269.db2.gz GVHPRERYVARONA-KRWDZBQOSA-N 0 0 298.365 3.341 50 30 CGEARN C=C1CC/C(=N/O)[C@](C)(NO)CC[C@H]2[C@@H]1CC2(C)C ZINC000101393038 397644950 /nfs/dbraw/zinc/64/49/50/397644950.db2.gz OVUMAORDFYWCGK-LFEGPWNGSA-N 0 0 266.385 3.347 50 30 CGEARN CN(C)c1ccccc1/C=C1/Oc2ccccc2C1=O ZINC000101415357 397644978 /nfs/dbraw/zinc/64/49/78/397644978.db2.gz GZMOHAHTPKTKDF-LFIBNONCSA-N 0 0 265.312 3.369 50 30 CGEARN CC/N=C1/S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC ZINC000102636714 397647088 /nfs/dbraw/zinc/64/70/88/397647088.db2.gz HXKRHEKUJNAFKU-ASTXAYLFSA-N 0 0 299.399 3.480 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccc3c(c2)OCO3)cc1 ZINC000108468974 397653056 /nfs/dbraw/zinc/65/30/56/397653056.db2.gz GFICREKXYFNPIK-HJWRWDBZSA-N 0 0 297.310 3.232 50 30 CGEARN COc1cccc(/C=C/C(=O)c2cccc(O)c2)c1OC ZINC000008322394 397603652 /nfs/dbraw/zinc/60/36/52/397603652.db2.gz VNHDCNXSQATWSW-MDZDMXLPSA-N 0 0 284.311 3.306 50 30 CGEARN C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000002527469 169802844 /nfs/dbraw/zinc/80/28/44/169802844.db2.gz YLJIUBLSFUQBSL-UHFFFAOYSA-N 0 0 257.330 3.345 50 30 CGEARN Cc1ccccc1[C@@H](OC[C@@H]1CO1)c1ccccc1 ZINC000003389599 169884399 /nfs/dbraw/zinc/88/43/99/169884399.db2.gz HSWANLPNPVOYOV-RDJZCZTQSA-N 0 0 254.329 3.500 50 30 CGEARN COc1ccc(CN=Nc2ncnc3scc(C)c32)cc1 ZINC000004324055 169957736 /nfs/dbraw/zinc/95/77/36/169957736.db2.gz JRTWTFGTGWBXMF-CNHKJKLMSA-N 0 0 298.371 3.454 50 30 CGEARN C=CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1 ZINC000004841053 170027724 /nfs/dbraw/zinc/02/77/24/170027724.db2.gz FGUATTYFXOXHNF-UHFFFAOYSA-N 0 0 279.299 3.363 50 30 CGEARN C=CCOc1cccc(-c2nc(-c3cccnc3)no2)c1 ZINC000004841493 170027952 /nfs/dbraw/zinc/02/79/52/170027952.db2.gz WDEZHJPITNBCFB-UHFFFAOYSA-N 0 0 279.299 3.363 50 30 CGEARN C=CCOc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000004841516 170028250 /nfs/dbraw/zinc/02/82/50/170028250.db2.gz DLXBMLNWDPGXLP-UHFFFAOYSA-N 0 0 278.311 3.375 50 30 CGEARN C=CCNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)oc1C ZINC000005033381 170058633 /nfs/dbraw/zinc/05/86/33/170058633.db2.gz PYOQQQHLGZEUJU-UHFFFAOYSA-N 0 0 286.287 3.079 50 30 CGEARN Cc1sc2ncnc(N=NCc3cccc(O)c3)c2c1C ZINC000005053961 170061944 /nfs/dbraw/zinc/06/19/44/170061944.db2.gz VTQQGTUKTAIRDI-CNHKJKLMSA-N 0 0 298.371 3.460 50 30 CGEARN N#CCCSc1nnc(-c2cccs2)n1C1CC1 ZINC000005358282 170089310 /nfs/dbraw/zinc/08/93/10/170089310.db2.gz PHYZPRRROAKOIT-UHFFFAOYSA-N 0 0 276.390 3.347 50 30 CGEARN CC(=O)c1cccc(OCc2ccc(C#N)cc2)c1 ZINC000005407696 170095593 /nfs/dbraw/zinc/09/55/93/170095593.db2.gz DQEBDVFGQBYNJC-UHFFFAOYSA-N 0 0 251.285 3.340 50 30 CGEARN O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000005583501 170116286 /nfs/dbraw/zinc/11/62/86/170116286.db2.gz DVNSMVFNKDIOTE-OVCLIPMQSA-N 0 0 289.222 3.393 50 30 CGEARN N#Cc1ccc(COC(=O)c2cccc3cccnc32)cc1 ZINC000006082985 170174734 /nfs/dbraw/zinc/17/47/34/170174734.db2.gz CNZFILPEEVOQJP-UHFFFAOYSA-N 0 0 288.306 3.463 50 30 CGEARN O=C(O/N=C1/CCCc2occc21)c1ccc(F)cc1 ZINC000006221391 170183391 /nfs/dbraw/zinc/18/33/91/170183391.db2.gz FBJFPAFRLYRXIX-LGMDPLHJSA-N 0 0 273.263 3.316 50 30 CGEARN C=CCn1c(=S)[nH]nc1-c1ccc(Br)o1 ZINC000006492926 170206652 /nfs/dbraw/zinc/20/66/52/170206652.db2.gz AUSIFCPQANTVLZ-UHFFFAOYSA-N 0 0 286.154 3.149 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1ccccc1OC ZINC000006741826 170237647 /nfs/dbraw/zinc/23/76/47/170237647.db2.gz PNQTVNCUVVTPNR-UHFFFAOYSA-N 0 0 260.337 3.009 50 30 CGEARN CCc1ccc(NC(=O)CSc2ncccc2C#N)cc1 ZINC000007051396 170264401 /nfs/dbraw/zinc/26/44/01/170264401.db2.gz XRFGUYADHXCLSH-UHFFFAOYSA-N 0 0 297.383 3.246 50 30 CGEARN O=C(/C=C/c1cccnc1)c1ccc2c(c1)OCCCO2 ZINC000007586783 170291257 /nfs/dbraw/zinc/29/12/57/170291257.db2.gz GCROSFRSIXVEPT-GQCTYLIASA-N 0 0 281.311 3.139 50 30 CGEARN c1ccc(C2=NN/C(=N\C3CCCCC3)SC2)cc1 ZINC000007698902 170297975 /nfs/dbraw/zinc/29/79/75/170297975.db2.gz DFUHWCBYIJMHSY-UHFFFAOYSA-N 0 0 273.405 3.416 50 30 CGEARN C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000008195786 170324176 /nfs/dbraw/zinc/32/41/76/170324176.db2.gz ARKLMCACPKPWCN-GFCCVEGCSA-N 0 0 250.301 3.049 50 30 CGEARN C=CCNC(=O)/C=C/c1ccc(OCC(C)C)c(OC)c1 ZINC000008316704 170330555 /nfs/dbraw/zinc/33/05/55/170330555.db2.gz JULXGLQWMNJKDK-VQHVLOKHSA-N 0 0 289.375 3.045 50 30 CGEARN COc1cccc(Nc2ccc([N+](=O)[O-])cc2C#N)c1OC ZINC000008703022 170347975 /nfs/dbraw/zinc/34/79/75/170347975.db2.gz YGLZAZROTZHNPT-UHFFFAOYSA-N 0 0 299.286 3.227 50 30 CGEARN N#Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1 ZINC000008881319 170358027 /nfs/dbraw/zinc/35/80/27/170358027.db2.gz RGEGKZQOANEIAL-XVNBXDOJSA-N 0 0 291.306 3.226 50 30 CGEARN C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sccc1C#N ZINC000009217347 170366841 /nfs/dbraw/zinc/36/68/41/170366841.db2.gz GIEPYAZKRCFPTJ-VIFPVBQESA-N 0 0 290.319 3.165 50 30 CGEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccsc1 ZINC000010131084 170398729 /nfs/dbraw/zinc/39/87/29/170398729.db2.gz MZVQDVLAPCIKPF-GFCCVEGCSA-N 0 0 299.399 3.079 50 30 CGEARN COCCOc1nc(-c2ccccc2)c2c(c1C#N)CCC2 ZINC000013692506 170579231 /nfs/dbraw/zinc/57/92/31/170579231.db2.gz FKJAOIAALDBAKG-UHFFFAOYSA-N 0 0 294.354 3.134 50 30 CGEARN O=C(Cn1cc(/C=N/O)c2ccccc21)Nc1ccccc1 ZINC000018093717 170742195 /nfs/dbraw/zinc/74/21/95/170742195.db2.gz LFCFBKOPNVSAMW-VCHYOVAHSA-N 0 0 293.326 3.088 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2 ZINC000020330639 171151795 /nfs/dbraw/zinc/15/17/95/171151795.db2.gz OPODXYJNTLHMOZ-UHFFFAOYSA-N 0 0 278.359 3.256 50 30 CGEARN N=C(N)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 ZINC000020413966 171183007 /nfs/dbraw/zinc/18/30/07/171183007.db2.gz MSOWAWJFGMWYFL-UHFFFAOYSA-N 0 0 294.383 3.382 50 30 CGEARN C[C@H](CC(=O)Nc1ccc(F)c(F)c1)n1ccnc1 ZINC000021917424 171337300 /nfs/dbraw/zinc/33/73/00/171337300.db2.gz VYWFSMKBWZKABG-SECBINFHSA-N 0 0 265.263 3.401 50 30 CGEARN N#Cc1ccccc1COc1ccc2c(c1)C(=O)CC2 ZINC000036708210 172656209 /nfs/dbraw/zinc/65/62/09/172656209.db2.gz JBYNEBWWEUVWQC-UHFFFAOYSA-N 0 0 263.296 3.266 50 30 CGEARN Cc1nc2ccccc2n1CCCNc1ncccc1C#N ZINC000040458997 174269008 /nfs/dbraw/zinc/26/90/08/174269008.db2.gz SOXWSUFQWQVBRS-UHFFFAOYSA-N 0 0 291.358 3.114 50 30 CGEARN CCOc1cc(CC#N)cc(Cl)c1OC(F)F ZINC000040549354 174326584 /nfs/dbraw/zinc/32/65/84/174326584.db2.gz JNMJDDYCXWLULN-UHFFFAOYSA-N 0 0 261.655 3.406 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(C#N)c2)cc1OC ZINC000040549644 174327021 /nfs/dbraw/zinc/32/70/21/174327021.db2.gz QRXJZFLLWIVJRW-SOFGYWHQSA-N 0 0 293.322 3.472 50 30 CGEARN N#Cc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000043850108 175115497 /nfs/dbraw/zinc/11/54/97/175115497.db2.gz QGBIGATVYAERKJ-UHFFFAOYSA-N 0 0 291.759 3.186 50 30 CGEARN 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N#Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000000065760 368281792 /nfs/dbraw/zinc/28/17/92/368281792.db2.gz JDPLGHMKQITNMN-MHWRWJLKSA-N 0 0 251.245 3.217 50 30 CGEARN COCc1cc(C)nc(Oc2ccccc2)c1C#N ZINC000000098692 368288004 /nfs/dbraw/zinc/28/80/04/368288004.db2.gz MNTZTRGRWFUXJX-UHFFFAOYSA-N 0 0 254.289 3.200 50 30 CGEARN N#Cc1c(-c2ccccc2)snc1N1CCCC1 ZINC000000108641 368291755 /nfs/dbraw/zinc/29/17/55/368291755.db2.gz LACGKDYFHSVEQJ-UHFFFAOYSA-N 0 0 255.346 3.282 50 30 CGEARN N#CCc1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000000148575 368302394 /nfs/dbraw/zinc/30/23/94/368302394.db2.gz JIOSFJZHQZWCTD-UHFFFAOYSA-N 0 0 251.289 3.397 50 30 CGEARN CCc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 ZINC000000448605 368369256 /nfs/dbraw/zinc/36/92/56/368369256.db2.gz MXVJHPUTJHZXGL-KEBDBYFISA-N 0 0 293.374 3.130 50 30 CGEARN N#Cc1ccc(NC(=O)COc2ccccc2Cl)cc1 ZINC000000455379 368370011 /nfs/dbraw/zinc/37/00/11/368370011.db2.gz OOXTWISYPRIFHP-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN CCOc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000000257519 368326796 /nfs/dbraw/zinc/32/67/96/368326796.db2.gz HPAWFGQXTDLNSL-UHFFFAOYSA-N 0 0 287.359 3.339 50 30 CGEARN Cc1c(/N=C/c2ccc(O)cc2O)cccc1[N+](=O)[O-] ZINC000000273963 368331167 /nfs/dbraw/zinc/33/11/67/368331167.db2.gz FFIUPJVDRBDRII-OVCLIPMQSA-N 0 0 272.260 3.065 50 30 CGEARN NC(=O)c1cccc(/N=C/c2ccc(Cl)cc2)c1 ZINC000000297695 368336075 /nfs/dbraw/zinc/33/60/75/368336075.db2.gz SCFFNLWTEKBBFV-RQZCQDPDSA-N 0 0 258.708 3.190 50 30 CGEARN Cc1ccc(C(=O)Nc2ccccc2C#N)cc1C ZINC000000303961 368337461 /nfs/dbraw/zinc/33/74/61/368337461.db2.gz AJIGPVXXJBSPDP-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1 ZINC000000348326 368345407 /nfs/dbraw/zinc/34/54/07/368345407.db2.gz RQJOPQQZOPXDDI-GDNBJRDFSA-N 0 0 275.329 3.338 50 30 CGEARN Cc1cc(C)c(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1 ZINC000000381872 368352639 /nfs/dbraw/zinc/35/26/39/368352639.db2.gz MKPMHTBBZOBPEQ-UHFFFAOYSA-N 0 0 294.310 3.156 50 30 CGEARN COc1ccc(NC(=O)Oc2ccc(C#N)cc2)cc1 ZINC000000398006 368357484 /nfs/dbraw/zinc/35/74/84/368357484.db2.gz XBESJMPAOSCDBZ-UHFFFAOYSA-N 0 0 268.272 3.178 50 30 CGEARN CC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000000422246 368362852 /nfs/dbraw/zinc/36/28/52/368362852.db2.gz DNJZPWHIZPBIRF-UHFFFAOYSA-N 0 0 256.330 3.096 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1CC2=O ZINC000000518988 368382944 /nfs/dbraw/zinc/38/29/44/368382944.db2.gz SLCRAQCAZMKMBD-AWEZNQCLSA-N 0 0 295.382 3.202 50 30 biogenic CGEARN COc1ccc([C@H](CC#N)c2ccc3c(c2)OCO3)cc1 ZINC000000536103 368384743 /nfs/dbraw/zinc/38/47/43/368384743.db2.gz MEZQPVORNYLJSC-HNNXBMFYSA-N 0 0 281.311 3.469 50 30 CGEARN C=CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1 ZINC000001738652 368436650 /nfs/dbraw/zinc/43/66/50/368436650.db2.gz BNIZLSQZHMETFW-UHFFFAOYSA-N 0 0 285.738 3.067 50 30 CGEARN N#CCSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000002636527 368470666 /nfs/dbraw/zinc/47/06/66/368470666.db2.gz LDRTZGSDLRBEEV-UHFFFAOYSA-N 0 0 296.355 3.202 50 30 CGEARN C=CCNc1ncnc2c3cc(OCC)ccc3[nH]c21 ZINC000002400223 368454425 /nfs/dbraw/zinc/45/44/25/368454425.db2.gz OTBZJCJOJSLIOR-UHFFFAOYSA-N 0 0 268.320 3.108 50 30 CGEARN O=[N+]([O-])c1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000002854142 368481325 /nfs/dbraw/zinc/48/13/25/368481325.db2.gz WVGHIVOWBFOGDD-NTEUORMPSA-N 0 0 271.232 3.254 50 30 CGEARN N#Cc1cccc(NC(=O)Nc2ccccc2C#N)c1 ZINC000003359271 368504437 /nfs/dbraw/zinc/50/44/37/368504437.db2.gz HUDXGKIXYMZICN-UHFFFAOYSA-N 0 0 262.272 3.074 50 30 CGEARN Clc1cncc(Cl)c1N=NCc1ccccn1 ZINC000003909643 368524673 /nfs/dbraw/zinc/52/46/73/368524673.db2.gz HQIVQJKLQDOFFT-FZSIALSZSA-N 0 0 267.119 3.229 50 30 CGEARN COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC ZINC000004006220 368525648 /nfs/dbraw/zinc/52/56/48/368525648.db2.gz DKIXJJUFJNXOHF-UHFFFAOYSA-N 0 0 294.306 3.166 50 30 CGEARN N#Cc1cccc(OCc2cnc(Cl)s2)c1 ZINC000004038279 368528486 /nfs/dbraw/zinc/52/84/86/368528486.db2.gz KAMBCJLJVNLHTI-UHFFFAOYSA-N 0 0 250.710 3.247 50 30 CGEARN CCCCn1c(S[C@H](C)C#N)nc2ccccc2c1=O ZINC000003492757 368510704 /nfs/dbraw/zinc/51/07/04/368510704.db2.gz BGFAKCWXSMFNHO-LLVKDONJSA-N 0 0 287.388 3.201 50 30 CGEARN C[C@@H]1Cc2ccccc2N1CC(=O)Nc1sccc1C#N ZINC000003536990 368512187 /nfs/dbraw/zinc/51/21/87/368512187.db2.gz ZUNPMLQOUZOUMJ-LLVKDONJSA-N 0 0 297.383 3.009 50 30 CGEARN Cn1c2ccccc2nc1NN=Cc1ccccc1 ZINC000004786092 368557862 /nfs/dbraw/zinc/55/78/62/368557862.db2.gz QPMKQSHLMNXDPB-LFIBNONCSA-N 0 0 250.305 3.019 50 30 CGEARN Cc1cc(NN=Cc2ccncc2)nc2ccccc12 ZINC000004172040 368535511 /nfs/dbraw/zinc/53/55/11/368535511.db2.gz YHEOEWAPXYGOOW-WOJGMQOQSA-N 0 0 262.316 3.384 50 30 CGEARN CCC(CC)=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004301117 368542200 /nfs/dbraw/zinc/54/22/00/368542200.db2.gz XJDRWVXYLCZUDD-UHFFFAOYSA-N 0 0 267.241 3.058 50 30 CGEARN Cc1ccc(C(=O)OCCOc2ccc(C#N)cc2)s1 ZINC000010647670 368585698 /nfs/dbraw/zinc/58/56/98/368585698.db2.gz GWGDNJOPUJZXKV-UHFFFAOYSA-N 0 0 287.340 3.164 50 30 CGEARN CCN(/N=C/c1cccnc1)c1cc(C)c(C#N)c(Cl)n1 ZINC000012411823 368612713 /nfs/dbraw/zinc/61/27/13/368612713.db2.gz ABRGDDUAEQYQCT-VXLYETTFSA-N 0 0 299.765 3.171 50 30 CGEARN C/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 ZINC000012582219 368620174 /nfs/dbraw/zinc/62/01/74/368620174.db2.gz YJJVLXCZBGVNSQ-SFQUDFHCSA-N 0 0 269.373 3.397 50 30 CGEARN N#Cc1cccc(COC(=O)c2c[nH]c3ccccc23)c1 ZINC000012730837 368623822 /nfs/dbraw/zinc/62/38/22/368623822.db2.gz JLQJGBFJRLJDNZ-UHFFFAOYSA-N 0 0 276.295 3.397 50 30 CGEARN COc1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1 ZINC000012862585 368630832 /nfs/dbraw/zinc/63/08/32/368630832.db2.gz XWRCMPMRAXNWBC-NVNXTCNLSA-N 0 0 268.268 3.017 50 30 biogenic CGEARN N#Cc1cccc(NC(=O)c2cc(-c3ccco3)on2)c1 ZINC000012953702 368637033 /nfs/dbraw/zinc/63/70/33/368637033.db2.gz BDWLHODDGMFSJX-UHFFFAOYSA-N 0 0 279.255 3.059 50 30 CGEARN Cc1oc(C)c(C(=O)Nc2cccc(C#N)c2)c1C ZINC000012985976 368638859 /nfs/dbraw/zinc/63/88/59/368638859.db2.gz RYTQANDIVHWOIJ-UHFFFAOYSA-N 0 0 254.289 3.329 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1O ZINC000013014841 368641541 /nfs/dbraw/zinc/64/15/41/368641541.db2.gz NDLFLTCDFHFUDV-GORDUTHDSA-N 0 0 296.322 3.232 50 30 CGEARN O=C(/C=C/c1cccc(O)c1)c1ccc2c(c1)OCCCO2 ZINC000013096650 368642908 /nfs/dbraw/zinc/64/29/08/368642908.db2.gz QXWGPQHUSLDSSD-FNORWQNLSA-N 0 0 296.322 3.450 50 30 CGEARN CN=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1 ZINC000013143408 368644844 /nfs/dbraw/zinc/64/48/44/368644844.db2.gz SNYDNMJCUTVTPY-UHFFFAOYSA-N 0 0 279.265 3.398 50 30 CGEARN C=CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000013476520 368654690 /nfs/dbraw/zinc/65/46/90/368654690.db2.gz UTXKUGAKVORNIH-DHZHZOJOSA-N 0 0 279.361 3.213 50 30 CGEARN Cc1ccc(F)cc1NCC(=O)Nc1ccc(CC#N)cc1 ZINC000015292388 368692198 /nfs/dbraw/zinc/69/21/98/368692198.db2.gz ATGVAHJGZMYJPJ-UHFFFAOYSA-N 0 0 297.333 3.251 50 30 CGEARN N#Cc1ccc(Br)c(Br)c1 ZINC000015443847 368696103 /nfs/dbraw/zinc/69/61/03/368696103.db2.gz WODPYGNFQNGQJU-UHFFFAOYSA-N 0 0 260.916 3.083 50 30 CGEARN C=CCc1cc(C(=O)N2CCCCC2)ccc1OC ZINC000014397409 368680537 /nfs/dbraw/zinc/68/05/37/368680537.db2.gz MRXVQUPJWKWCLV-UHFFFAOYSA-N 0 0 259.349 3.050 50 30 CGEARN N#Cc1cccnc1NCCc1c[nH]c2ccccc12 ZINC000019797701 368767069 /nfs/dbraw/zinc/76/70/69/368767069.db2.gz QGFHKFNDWNPGAS-UHFFFAOYSA-N 0 0 262.316 3.089 50 30 CGEARN CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1 ZINC000019536854 368757107 /nfs/dbraw/zinc/75/71/07/368757107.db2.gz GAJJRTVBAXALLD-UHFFFAOYSA-N 0 0 269.344 3.099 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)C(C)(C)c1ccccc1 ZINC000025104622 368840086 /nfs/dbraw/zinc/84/00/86/368840086.db2.gz HZCIAOVJVRMJNI-UHFFFAOYSA-N 0 0 292.382 3.494 50 30 CGEARN CN(Cc1ccc(C#N)cc1)C(=O)CCNc1ccccc1 ZINC000025120237 368840160 /nfs/dbraw/zinc/84/01/60/368840160.db2.gz DJLFJDLIDLPGIE-UHFFFAOYSA-N 0 0 293.370 3.019 50 30 CGEARN C=CCO/N=C(/CCC)C1=C(NC)CC(C)(C)CC1=O ZINC000020082200 368798241 /nfs/dbraw/zinc/79/82/41/368798241.db2.gz CREGDMUISXHGPA-PDGQHHTCSA-N 0 0 278.396 3.208 50 30 CGEARN C[C@@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000026127099 368856316 /nfs/dbraw/zinc/85/63/16/368856316.db2.gz GBCDJJGQSSLQPF-CQSZACIVSA-N 0 0 290.366 3.467 50 30 CGEARN C=C(C)c1nc(C#N)c(N=NCc2ccccc2F)o1 ZINC000027562316 368872931 /nfs/dbraw/zinc/87/29/31/368872931.db2.gz FGMAAKWVOKGNHR-CAOOACKPSA-N 0 0 270.267 3.164 50 30 CGEARN Cc1cc(NC(=O)c2ccc(C#N)cc2)n(C2CCCC2)n1 ZINC000028245024 368883441 /nfs/dbraw/zinc/88/34/41/368883441.db2.gz LEEQXRUPGAZBHT-UHFFFAOYSA-N 0 0 294.358 3.431 50 30 CGEARN N#Cc1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000029537634 368897055 /nfs/dbraw/zinc/89/70/55/368897055.db2.gz AGHLWTTTZBJPNO-GOSISDBHSA-N 0 0 296.345 3.271 50 30 CGEARN N#Cc1cccc(C(=O)N2CCC[C@H]2Cc2ccccc2)c1 ZINC000025516759 368847786 /nfs/dbraw/zinc/84/77/86/368847786.db2.gz QPIUZITYBCDUAZ-SFHVURJKSA-N 0 0 290.366 3.406 50 30 CGEARN N#Cc1ccc(NCCNc2nc3ccccc3s2)nc1 ZINC000032923405 368952365 /nfs/dbraw/zinc/95/23/65/368952365.db2.gz ACFKFRZHVZNPPM-UHFFFAOYSA-N 0 0 295.371 3.087 50 30 CGEARN C[C@H](NC(=O)Nc1ccccc1)c1ccc(C#N)cc1 ZINC000032912662 368952673 /nfs/dbraw/zinc/95/26/73/368952673.db2.gz WVTXVCNFAAUDOX-LBPRGKRZSA-N 0 0 265.316 3.441 50 30 CGEARN CC1=C(C(=O)c2ccc(C)cc2C)SC2=NCCN12 ZINC000041104964 369173873 /nfs/dbraw/zinc/17/38/73/369173873.db2.gz REZVTPBZUFGFSB-UHFFFAOYSA-N 0 0 272.373 3.136 50 30 CGEARN CCOc1cc([C@H](C#N)N2CCCCC2)ccc1OC ZINC000049623467 369412408 /nfs/dbraw/zinc/41/24/08/369412408.db2.gz TVTWHOLZDCEQAO-AWEZNQCLSA-N 0 0 274.364 3.144 50 30 CGEARN Cc1ccc(OC2CCN(CCC#N)CC2)cc1C ZINC000051404065 369447958 /nfs/dbraw/zinc/44/79/58/369447958.db2.gz ZSPDQPOTIAEILT-UHFFFAOYSA-N 0 0 258.365 3.060 50 30 CGEARN N#Cc1cccnc1NC[C@@H]1CCN(c2ccc(F)cc2)C1 ZINC000057151324 369531890 /nfs/dbraw/zinc/53/18/90/369531890.db2.gz UNWHYXAPZLVIGG-ZDUSSCGKSA-N 0 0 296.349 3.031 50 30 CGEARN CCC(O)(C#CCN1CCCC[C@@H]1c1cccnc1)CC ZINC000055243854 369513236 /nfs/dbraw/zinc/51/32/36/369513236.db2.gz PPSRHNPMNUEENB-QGZVFWFLSA-N 0 0 286.419 3.163 50 30 biogenic CGEARN C=CCN(Cc1ccco1)Cc1nc2ccccc2[nH]1 ZINC000055200028 369513509 /nfs/dbraw/zinc/51/35/09/369513509.db2.gz BACIUDVOLIYPTH-UHFFFAOYSA-N 0 0 267.332 3.344 50 30 CGEARN COc1ccc(OC)c(-c2nc3cc(C#N)ccc3[nH]2)c1 ZINC000055414292 369516085 /nfs/dbraw/zinc/51/60/85/369516085.db2.gz QZTNXOJOQPSLBF-UHFFFAOYSA-N 0 0 279.299 3.119 50 30 CGEARN C=CCN(Cc1ccccc1OC)Cc1cccnc1NC ZINC000055383716 369516904 /nfs/dbraw/zinc/51/69/04/369516904.db2.gz PMZZOJVFHRMPMQ-UHFFFAOYSA-N 0 0 297.402 3.320 50 30 CGEARN Cc1cc2occ(CC(=O)N[C@H](C)CC#N)c2cc1C ZINC000058137072 369555194 /nfs/dbraw/zinc/55/51/94/369555194.db2.gz ZWJWRGKWAITUOA-GFCCVEGCSA-N 0 0 270.332 3.011 50 30 CGEARN N#Cc1cccc(-c2nncn2-c2ccc(Cl)cc2)c1 ZINC000067514415 369718864 /nfs/dbraw/zinc/71/88/64/369718864.db2.gz IUMYFQVCDZZIQE-UHFFFAOYSA-N 0 0 280.718 3.459 50 30 CGEARN N#CCN1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1 ZINC000069571309 369764906 /nfs/dbraw/zinc/76/49/06/369764906.db2.gz BRKYZCGVXAGIHS-GFCCVEGCSA-N 0 0 289.137 3.029 50 30 CGEARN Cc1ccn2cc(CNc3ccccc3C#N)nc2c1 ZINC000069704392 369768039 /nfs/dbraw/zinc/76/80/39/369768039.db2.gz WQQSQVUZJZNSOU-UHFFFAOYSA-N 0 0 262.316 3.127 50 30 CGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1c(C)onc1CC ZINC000067847634 369731764 /nfs/dbraw/zinc/73/17/64/369731764.db2.gz QKZPWKIGPIVTCG-DGCLKSJQSA-N 0 0 274.364 3.281 50 30 CGEARN C=C[C@@H](CC(=O)OCCn1nc(C)cc1C)c1ccccc1 ZINC000089594212 370043846 /nfs/dbraw/zinc/04/38/46/370043846.db2.gz CGNJFNDYHZZEAT-INIZCTEOSA-N 0 0 298.386 3.403 50 30 CGEARN C=C[C@@H](C)NC(=O)N(C)Cc1ccc(Cl)c(F)c1 ZINC000089894453 370050299 /nfs/dbraw/zinc/05/02/99/370050299.db2.gz ISZSGUWRSYTHSB-SECBINFHSA-N 0 0 270.735 3.195 50 30 CGEARN C(=N\c1ccc(N2CCOCC2)cc1)\c1ccccc1 ZINC000095099945 370176512 /nfs/dbraw/zinc/17/65/12/370176512.db2.gz ZHGDHMCZVQNALJ-JXAWBTAJSA-N 0 0 266.344 3.274 50 30 CGEARN C#Cc1cccc(NCc2ccc([S@](C)=O)cc2)c1 ZINC000097049509 370221169 /nfs/dbraw/zinc/22/11/69/370221169.db2.gz HSHZCATXYWRRBK-LJQANCHMSA-N 0 0 269.369 3.017 50 30 CGEARN C=CCC[C@@H](C)Nc1ccc2c(c1)NC(=O)CS2 ZINC000097113332 370228016 /nfs/dbraw/zinc/22/80/16/370228016.db2.gz LBLHIJNEOOHVDG-SNVBAGLBSA-N 0 0 262.378 3.497 50 30 CGEARN C=CCCO[C@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N ZINC000095418887 370186557 /nfs/dbraw/zinc/18/65/57/370186557.db2.gz GSVYTXYMOPWPOS-LLVKDONJSA-N 0 0 292.766 3.156 50 30 CGEARN Cn1cc(C=C2SC(=O)N=C2Nc2ccccc2)cn1 ZINC000095475174 370200528 /nfs/dbraw/zinc/20/05/28/370200528.db2.gz YLTYVZYFJFYWTP-KPKJPENVSA-N 0 0 284.344 3.152 50 30 CGEARN CCOC(=O)c1c(N)sc(C#N)c1-c1ccccc1 ZINC000098071644 370262991 /nfs/dbraw/zinc/26/29/91/370262991.db2.gz XVJNEYHTKRGPNW-UHFFFAOYSA-N 0 0 272.329 3.046 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1cc(C(=O)OC)ccc1F ZINC000105000741 370348390 /nfs/dbraw/zinc/34/83/90/370348390.db2.gz KBJSSNZSFYADBI-UHFFFAOYSA-N 0 0 294.326 3.042 50 30 CGEARN CCN(C)c1cccc(NC(=O)N(CC)C[C@@H](C)C#N)c1 ZINC000078542246 541915906 /nfs/dbraw/zinc/91/59/06/541915906.db2.gz BDRHDFJYHLIPNG-ZDUSSCGKSA-N 0 0 288.395 3.156 50 30 CGEARN C=CC(=O)N[C@@H]1CCN(C2CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000328600305 374369111 /nfs/dbraw/zinc/36/91/11/374369111.db2.gz WQOLARILRHZTBA-GDBMZVCRSA-N 0 0 292.329 3.385 50 30 CGEARN N#Cc1ccnc(N2CC3(CCCC3)[C@@H]2c2ccccc2)n1 ZINC000334030473 374638094 /nfs/dbraw/zinc/63/80/94/374638094.db2.gz KNMSDLWSXODEBI-INIZCTEOSA-N 0 0 290.370 3.470 50 30 CGEARN N#Cc1ccnc(SCc2cc(F)ccc2[N+](=O)[O-])c1 ZINC000192452833 375751302 /nfs/dbraw/zinc/75/13/02/375751302.db2.gz SEJOHULMNVPENV-UHFFFAOYSA-N 0 0 289.291 3.293 50 30 CGEARN CN(CCC#N)C(=O)Nc1cccc2ccsc21 ZINC000336321277 375776944 /nfs/dbraw/zinc/77/69/44/375776944.db2.gz CDBRKCHJZXWZQI-UHFFFAOYSA-N 0 0 259.334 3.279 50 30 CGEARN C[C@H](CC#N)N1CCO[C@@H](c2nc(C(C)(C)C)cs2)C1 ZINC000222189557 376231326 /nfs/dbraw/zinc/23/13/26/376231326.db2.gz JQEBIQRPVVNTMX-VXGBXAGGSA-N 0 0 293.436 3.116 50 30 CGEARN Cc1nc(C#N)c(SCc2cccc(C#N)c2)o1 ZINC000227155639 376384510 /nfs/dbraw/zinc/38/45/10/376384510.db2.gz NRUUMEVXJPWIKQ-UHFFFAOYSA-N 0 0 255.302 3.019 50 30 CGEARN CC(=NOC(=O)c1cccs1)c1cccs1 ZINC000252625387 377643248 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/nfs/dbraw/zinc/17/61/27/348176127.db2.gz LITBGXNPIKNKFL-QGHNNGMLSA-N 0 0 274.389 3.358 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccccc1F ZINC000620317689 349357065 /nfs/dbraw/zinc/35/70/65/349357065.db2.gz XRRWKHKPNGOASS-GASCZTMLSA-N 0 0 273.351 3.468 50 30 CGEARN Cc1cc(NC=CC(=O)C(F)(F)F)n(-c2ccccc2)n1 ZINC000105925079 186091561 /nfs/dbraw/zinc/09/15/61/186091561.db2.gz UBKOBIQUFGHIAX-FPLPWBNLSA-N 0 0 295.264 3.238 50 30 CGEARN C=C(C)CNC(=O)Nc1ccc2nn(C(C)C)cc2c1 ZINC000157505312 188321644 /nfs/dbraw/zinc/32/16/44/188321644.db2.gz CCOVNJAMXNQALA-UHFFFAOYSA-N 0 0 272.352 3.315 50 30 CGEARN N#Cc1c(NC(=O)C#Cc2ccccc2)sc2c1CCC2 ZINC000006699268 283080879 /nfs/dbraw/zinc/08/08/79/283080879.db2.gz NGHUEQODRIJUAS-UHFFFAOYSA-N 0 0 292.363 3.099 50 30 CGEARN N#Cc1ccc(N[C@@H]2CCOc3ccc(F)cc32)cn1 ZINC000301545416 283180635 /nfs/dbraw/zinc/18/06/35/283180635.db2.gz WPPMWDHEQZQQDD-CQSZACIVSA-N 0 0 269.279 3.028 50 30 CGEARN N#CCC[C@@H](C#N)COc1ccc(F)c(Br)c1 ZINC000183414104 189358780 /nfs/dbraw/zinc/35/87/80/189358780.db2.gz XBGYFCLNNIQBMZ-VIFPVBQESA-N 0 0 297.127 3.411 50 30 CGEARN N#Cc1ccc(Sc2ccncc2)c([N+](=O)[O-])c1 ZINC000301759321 201180835 /nfs/dbraw/zinc/18/08/35/201180835.db2.gz FJXZAQKNHMXCAW-UHFFFAOYSA-N 0 0 257.274 3.013 50 30 CGEARN C=CCCC(=O)N1CCS[C@H](c2ccco2)CC1 ZINC000219370854 189720037 /nfs/dbraw/zinc/72/00/37/189720037.db2.gz UTULWYMJCBTFIH-ZDUSSCGKSA-N 0 0 265.378 3.252 50 30 CGEARN Cc1ccc(NC(=S)N/N=C/c2cccc(O)c2)cc1 ZINC000000045884 368277257 /nfs/dbraw/zinc/27/72/57/368277257.db2.gz PIBYHFCNYIRJLF-MHWRWJLKSA-N 0 0 285.372 3.021 50 30 CGEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)cc(O)cc1O ZINC000000058662 368280607 /nfs/dbraw/zinc/28/06/07/368280607.db2.gz JMJGYZWDQNRWCK-LZYBPNLTSA-N 0 0 286.287 3.373 50 30 CGEARN CC(C)(Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000000078674 368284453 /nfs/dbraw/zinc/28/44/53/368284453.db2.gz BOZZWBAZDALPKY-UHFFFAOYSA-N 0 0 280.327 3.354 50 30 CGEARN Oc1ccc(Br)cc1/C=N/Cc1ccncc1 ZINC000000098028 368288407 /nfs/dbraw/zinc/28/84/07/368288407.db2.gz BZCJALRWDHLHHV-CXUHLZMHSA-N 0 0 291.148 3.169 50 30 CGEARN Cc1cc(C)cc(OCC(=O)Nc2ccc(CC#N)cc2)c1 ZINC000000111865 368292040 /nfs/dbraw/zinc/29/20/40/368292040.db2.gz CPOABUIOHJNJFA-UHFFFAOYSA-N 0 0 294.354 3.387 50 30 CGEARN CC(C)(C)C(=O)[C@@H](C#N)C(=O)Nc1ccc(Cl)cc1 ZINC000000142483 368300680 /nfs/dbraw/zinc/30/06/80/368300680.db2.gz OXRYYZVJHFXCNS-LLVKDONJSA-N 0 0 278.739 3.033 50 30 CGEARN O=C1Nc2ccccc2/C1=N\N=C\c1ccccc1Cl ZINC000000160854 368306258 /nfs/dbraw/zinc/30/62/58/368306258.db2.gz XVFKTKNVDOPQLA-RQZCQDPDSA-N 0 0 283.718 3.115 50 30 CGEARN C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21 ZINC000000253199 368325574 /nfs/dbraw/zinc/32/55/74/368325574.db2.gz ODLUVKIDPKHFKE-KBPBESRZSA-N 0 0 295.386 3.302 50 30 CGEARN Cc1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000000345498 368344651 /nfs/dbraw/zinc/34/46/51/368344651.db2.gz MIMGJSBHJUUBRQ-CPNJWEJPSA-N 0 0 296.370 3.288 50 30 CGEARN C=CCN1C(=O)/C(=C/c2ccsc2)SC1=S ZINC000001023112 368400342 /nfs/dbraw/zinc/40/03/42/368400342.db2.gz KFQNRNGUTJKOSJ-TWGQIWQCSA-N 0 0 267.400 3.135 50 30 CGEARN CCOC(=O)[C@H](C#N)[C@@H](c1ccco1)c1ccc(F)cc1 ZINC000000506904 368380995 /nfs/dbraw/zinc/38/09/95/368380995.db2.gz IQBBPFRKRLWGRA-HIFRSBDPSA-N 0 0 287.290 3.253 50 30 CGEARN COCc1cc(C)nc(N2CCc3ccccc32)c1C#N ZINC000000566996 368388061 /nfs/dbraw/zinc/38/80/61/368388061.db2.gz JHJFQDABPVSXRY-UHFFFAOYSA-N 0 0 279.343 3.102 50 30 CGEARN C=CC[C@H]1C(=O)c2ccccc2[C@@]1(O)c1ccccc1 ZINC000001426137 368412515 /nfs/dbraw/zinc/41/25/15/368412515.db2.gz UULVLFGFNGPQTQ-WMZOPIPTSA-N 0 0 264.324 3.311 50 30 CGEARN N#C[C@H](c1ccc(Cl)cc1)c1ccc(Cl)nn1 ZINC000001396404 368410346 /nfs/dbraw/zinc/41/03/46/368410346.db2.gz FACWDHXHOZSBKO-SNVBAGLBSA-N 0 0 264.115 3.439 50 30 CGEARN O=C([O-])CCCCC[NH+]=C1CCCc2ccccc2N1 ZINC000001826128 368438057 /nfs/dbraw/zinc/43/80/57/368438057.db2.gz ZOQAJOZSAUEUGS-UHFFFAOYSA-N 0 0 274.364 3.478 50 30 biogenic CGEARN CCCOc1ccc(Br)cc1/C=N/O ZINC000002763665 368476709 /nfs/dbraw/zinc/47/67/09/368476709.db2.gz BZDKQYSCCPXCDG-KPKJPENVSA-N 0 0 258.115 3.046 50 30 CGEARN N#Cc1ccccc1COc1ccc2ccc(=O)oc2c1 ZINC000003384862 368505143 /nfs/dbraw/zinc/50/51/43/368505143.db2.gz XXYWZRSMTHSOCX-UHFFFAOYSA-N 0 0 277.279 3.244 50 30 CGEARN C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C ZINC000003485787 368508987 /nfs/dbraw/zinc/50/89/87/368508987.db2.gz MKZQPAOJNJDZOB-MRVPVSSYSA-N 0 0 278.768 3.140 50 30 CGEARN Cc1ccc(C)c(-c2csc(NC(=O)CC#N)n2)c1 ZINC000003887024 368522035 /nfs/dbraw/zinc/52/20/35/368522035.db2.gz DFLIYVZMECVMIK-UHFFFAOYSA-N 0 0 271.345 3.279 50 30 CGEARN C/C(=N\N1CCN(c2ccccc2)CC1)c1cccs1 ZINC000004567633 368552115 /nfs/dbraw/zinc/55/21/15/368552115.db2.gz PNECQWSKYCTPIN-SAPNQHFASA-N 0 0 285.416 3.294 50 30 CGEARN COc1c(Cl)cccc1NC(=O)ON=C(C)C ZINC000004774989 368558168 /nfs/dbraw/zinc/55/81/68/368558168.db2.gz IYSJJOVACYIBQX-UHFFFAOYSA-N 0 0 256.689 3.293 50 30 CGEARN N/C(=N/O)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000004394823 368546331 /nfs/dbraw/zinc/54/63/31/368546331.db2.gz GQLWJSLITHXMLU-UHFFFAOYSA-N 0 0 298.129 3.275 50 30 CGEARN Cc1nc2cc(N=Cc3ccc([N+](=O)[O-])o3)ccc2[nH]1 ZINC000004543046 368550943 /nfs/dbraw/zinc/55/09/43/368550943.db2.gz KLKKNQXKWUZIPD-VGOFMYFVSA-N 0 0 270.248 3.123 50 30 CGEARN O=C(/C=C/c1cccnc1)c1ccc(N2CCCC2=O)cc1 ZINC000007325140 368570616 /nfs/dbraw/zinc/57/06/16/368570616.db2.gz MRCYMEAWBJJPNF-BJMVGYQFSA-N 0 0 292.338 3.105 50 30 CGEARN COC(=O)c1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1 ZINC000011336004 368590653 /nfs/dbraw/zinc/59/06/53/368590653.db2.gz MYNRJHKKPLBHQI-UKTHLTGXSA-N 0 0 294.306 3.001 50 30 CGEARN Cc1cccn2cc(COc3ccc(C#N)cc3)nc12 ZINC000012811379 368628515 /nfs/dbraw/zinc/62/85/15/368628515.db2.gz BFONCILDYDMMAR-UHFFFAOYSA-N 0 0 263.300 3.093 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1OC ZINC000012859513 368630772 /nfs/dbraw/zinc/63/07/72/368630772.db2.gz YUCCNWHJQXNUQE-PXNMLYILSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN CC(C)C(=O)Nc1ccc(CNc2ccc(C#N)cn2)cc1 ZINC000013012422 368640945 /nfs/dbraw/zinc/64/09/45/368640945.db2.gz CGAZFULYMFZKOI-UHFFFAOYSA-N 0 0 294.358 3.160 50 30 CGEARN COc1ccc([C@H]2C[C@@H]2/C(=N/O)c2ccccn2)cc1 ZINC000013123177 368643565 /nfs/dbraw/zinc/64/35/65/368643565.db2.gz OJGRNFVPEVPBEU-OFXSGMSSSA-N 0 0 268.316 3.072 50 30 CGEARN O=C(C/C=N\O)Nc1ccc(Oc2ccccc2)cc1 ZINC000013545411 368655783 /nfs/dbraw/zinc/65/57/83/368655783.db2.gz AZQDJUFJDDWQLR-WJDWOHSUSA-N 0 0 270.288 3.268 50 30 CGEARN COc1ccc(CNc2ccccc2C#N)cc1OC ZINC000015525347 368697632 /nfs/dbraw/zinc/69/76/32/368697632.db2.gz ZWBHHYMPGFOLJM-UHFFFAOYSA-N 0 0 268.316 3.188 50 30 CGEARN N#Cc1cc(Br)cc(C(F)(F)F)c1 ZINC000016159345 368708769 /nfs/dbraw/zinc/70/87/69/368708769.db2.gz KZFVJLGAVFCPAZ-UHFFFAOYSA-N 0 0 250.017 3.340 50 30 CGEARN COc1ccc(CC(=O)Nc2sccc2C#N)cc1C ZINC000013971821 368670644 /nfs/dbraw/zinc/67/06/44/368670644.db2.gz YBYDOFKRWKHCQD-UHFFFAOYSA-N 0 0 286.356 3.118 50 30 CGEARN C=CCc1cc(C(=O)NC2CCCC2)ccc1OC ZINC000014398312 368680608 /nfs/dbraw/zinc/68/06/08/368680608.db2.gz JGBGPKQIAJQEHR-UHFFFAOYSA-N 0 0 259.349 3.096 50 30 CGEARN Cc1cccc(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000014398436 368680855 /nfs/dbraw/zinc/68/08/55/368680855.db2.gz OGJDEJISJHBHFT-CQSZACIVSA-N 0 0 294.354 3.467 50 30 CGEARN Cc1ccccc1-c1nc(C#N)c(N2C[C@@H](C)O[C@@H](C)C2)o1 ZINC000017992508 368735699 /nfs/dbraw/zinc/73/56/99/368735699.db2.gz IDKAHZGPFWTJHL-BETUJISGSA-N 0 0 297.358 3.135 50 30 CGEARN CCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N ZINC000018089307 368739147 /nfs/dbraw/zinc/73/91/47/368739147.db2.gz ZURFBXTXNWHELK-GIJQJNRQSA-N 0 0 298.298 3.093 50 30 CGEARN C=C(C)C(=O)Nc1cccc(C(=O)c2ccccc2)c1 ZINC000019879610 368775205 /nfs/dbraw/zinc/77/52/05/368775205.db2.gz JQWGKSWQBQWXPK-UHFFFAOYSA-N 0 0 265.312 3.432 50 30 CGEARN Cc1ccsc1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000023040227 368815657 /nfs/dbraw/zinc/81/56/57/368815657.db2.gz YLRSTSFBCFUCMC-UHFFFAOYSA-N 0 0 270.357 3.200 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C#N)cc1)CO2 ZINC000024358505 368830026 /nfs/dbraw/zinc/83/00/26/368830026.db2.gz QOUJKGREXRDLHS-RIYZIHGNSA-N 0 0 291.306 3.226 50 30 CGEARN COc1ccc(OC)c(C/N=C/c2ccccc2O)c1 ZINC000027069400 368868161 /nfs/dbraw/zinc/86/81/61/368868161.db2.gz QLQLQBHDRSMIHB-LICLKQGHSA-N 0 0 271.316 3.029 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc(C#N)cc2)c(OC)c1 ZINC000033472165 368965178 /nfs/dbraw/zinc/96/51/78/368965178.db2.gz VJCBPDMFYVKGKW-NTMALXAHSA-N 0 0 293.322 3.472 50 30 CGEARN N#Cc1cccnc1NCc1cccnc1OC1CCCC1 ZINC000042109303 369201392 /nfs/dbraw/zinc/20/13/92/369201392.db2.gz GOJZBOQCNJAZOD-UHFFFAOYSA-N 0 0 294.358 3.282 50 30 CGEARN Cc1cccc(OCc2nnc(SCCCC#N)o2)c1 ZINC000044865534 369271133 /nfs/dbraw/zinc/27/11/33/369271133.db2.gz SBDKWARGPKYWAB-UHFFFAOYSA-N 0 0 289.360 3.353 50 30 CGEARN Cc1ccccc1C[C@@H](C)Nc1ccc(C#N)cn1 ZINC000049321365 369396403 /nfs/dbraw/zinc/39/64/03/369396403.db2.gz QAQIUYABUBQLSZ-CYBMUJFWSA-N 0 0 251.333 3.305 50 30 CGEARN N#Cc1cccc(NCc2nc(-c3ccsc3)no2)c1 ZINC000058150622 369555765 /nfs/dbraw/zinc/55/57/65/369555765.db2.gz XXUDIAYSUKVFBB-UHFFFAOYSA-N 0 0 282.328 3.282 50 30 CGEARN COc1cccc2cc(C(=O)/C=C/c3cnn(C)c3)oc21 ZINC000058179682 369556373 /nfs/dbraw/zinc/55/63/73/369556373.db2.gz IIZPSZWUSFHYBI-VOTSOKGWSA-N 0 0 282.299 3.071 50 30 CGEARN CCCc1ccc(C(=O)Nc2cc(C)nn2CCC#N)cc1 ZINC000058289411 369562281 /nfs/dbraw/zinc/56/22/81/369562281.db2.gz UNJFGYBFRPIJDC-UHFFFAOYSA-N 0 0 296.374 3.310 50 30 CGEARN O=C(CSC(c1ccccc1)c1ccccc1)NO ZINC000063110803 369641011 /nfs/dbraw/zinc/64/10/11/369641011.db2.gz UZYHNABIVREYIR-UHFFFAOYSA-N 0 0 273.357 3.015 50 30 CGEARN CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccncc1 ZINC000063777117 369648803 /nfs/dbraw/zinc/64/88/03/369648803.db2.gz HVGXIJJNSOKXGD-UHFFFAOYSA-N 0 0 294.358 3.396 50 30 CGEARN N#CCCN1CCO[C@@H](c2nc(-c3ccccc3)cs2)C1 ZINC000065474763 369679113 /nfs/dbraw/zinc/67/91/13/369679113.db2.gz WSKZPLJNSMBOEI-OAHLLOKOSA-N 0 0 299.399 3.097 50 30 CGEARN COc1ccc(/C=C2/Cc3c(cccc3O)C2=O)cc1OC ZINC000069811614 369771956 /nfs/dbraw/zinc/77/19/56/369771956.db2.gz GCHAWWNSDXOWEC-WQLSENKSSA-N 0 0 296.322 3.232 50 30 CGEARN N#CCCN(CC1CC1)C(=O)c1ccccc1Cl ZINC000069873965 369773880 /nfs/dbraw/zinc/77/38/80/369773880.db2.gz OGKRGOWAHJCBFD-UHFFFAOYSA-N 0 0 262.740 3.106 50 30 CGEARN N#CC1(C(=O)N2CCO[C@H](c3ccccc3)C2)CCCCC1 ZINC000071824424 369812139 /nfs/dbraw/zinc/81/21/39/369812139.db2.gz HQKFOXPOFRLGGO-INIZCTEOSA-N 0 0 298.386 3.061 50 30 CGEARN CCSc1oc(-c2ccc(OC)cc2)nc1C#N ZINC000072427754 369819286 /nfs/dbraw/zinc/81/92/86/369819286.db2.gz WYPKAYZBLLFKGM-UHFFFAOYSA-N 0 0 260.318 3.334 50 30 CGEARN C[C@H](NC(=O)c1cc(C#N)cn1C)c1cccc(Cl)c1 ZINC000075106912 369895198 /nfs/dbraw/zinc/89/51/98/369895198.db2.gz CSEGQSBWLCEORO-JTQLQIEISA-N 0 0 287.750 3.041 50 30 CGEARN COc1ccc2[nH]cc(CCNc3ccc(C#N)cn3)c2c1 ZINC000079089806 369963395 /nfs/dbraw/zinc/96/33/95/369963395.db2.gz NQYXAJRDCSXNEJ-UHFFFAOYSA-N 0 0 292.342 3.098 50 30 CGEARN C=CCCO[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000075607167 369914662 /nfs/dbraw/zinc/91/46/62/369914662.db2.gz MVVSYBBWUHYKSZ-GFCCVEGCSA-N 0 0 289.379 3.034 50 30 CGEARN CCSCC[C@@H](C)NC(=O)C1(C#N)CCCCC1 ZINC000076068434 369928999 /nfs/dbraw/zinc/92/89/99/369928999.db2.gz OVGMIGLWBBKMBP-GFCCVEGCSA-N 0 0 268.426 3.108 50 30 CGEARN CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)Nc1n[nH]c(C)n1 ZINC000080023654 369982145 /nfs/dbraw/zinc/98/21/45/369982145.db2.gz NHTQDQZWCXAKEJ-WCQGTBRESA-N 0 0 280.372 3.075 50 30 CGEARN Cc1c(C=C2SC(=O)N=C2Nc2ccccc2)cnn1C ZINC000080328261 369987122 /nfs/dbraw/zinc/98/71/22/369987122.db2.gz RFTMVVRYLDZYLB-MDWZMJQESA-N 0 0 298.371 3.460 50 30 CGEARN N#Cc1cccc(S[C@H](C(N)=O)c2ccc(F)cc2)c1 ZINC000095412685 370185445 /nfs/dbraw/zinc/18/54/45/370185445.db2.gz FGUZAEZOYQWOOZ-AWEZNQCLSA-N 0 0 286.331 3.016 50 30 CGEARN CCc1cc(C#N)c(NC(=O)[C@H]2Cc3ccccc32)s1 ZINC000336497323 213371673 /nfs/dbraw/zinc/37/16/73/213371673.db2.gz RGUNROIUAYYQLS-AWEZNQCLSA-N 0 0 282.368 3.461 50 30 CGEARN Cc1csc([C@H](C)NCc2ccc(F)c(C#N)c2)n1 ZINC000097112117 370227670 /nfs/dbraw/zinc/22/76/70/370227670.db2.gz OATCLKWNUGWJKQ-JTQLQIEISA-N 0 0 275.352 3.313 50 30 CGEARN C=CCCC[C@@H](C)NC(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000097234251 370235287 /nfs/dbraw/zinc/23/52/87/370235287.db2.gz SPWXVMZKZFFINQ-HIFRSBDPSA-N 0 0 290.411 3.391 50 30 CGEARN C=CCCC[C@H](C)NC(=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000097234246 370235693 /nfs/dbraw/zinc/23/56/93/370235693.db2.gz SPWXVMZKZFFINQ-DZGCQCFKSA-N 0 0 290.411 3.391 50 30 CGEARN COCCOc1ccc(C(=O)/C=C\c2cccc(O)c2)cc1 ZINC000096130158 370204645 /nfs/dbraw/zinc/20/46/45/370204645.db2.gz BPZQGPAURKMJTJ-YHYXMXQVSA-N 0 0 298.338 3.314 50 30 CGEARN CC1(C)CC(=O)C(=CNCc2ccccc2Cl)C(=O)C1 ZINC000100288912 370275660 /nfs/dbraw/zinc/27/56/60/370275660.db2.gz YFQIOMFNQUVRSN-UHFFFAOYSA-N 0 0 291.778 3.272 50 30 CGEARN CCCC(=O)C1=C(N)C[C@H](C[C@H](C)SCC)CC1=O ZINC000100319660 370275938 /nfs/dbraw/zinc/27/59/38/370275938.db2.gz QCSZCAOSZZRHPC-QWRGUYRKSA-N 0 0 283.437 3.079 50 30 CGEARN CC1(C)CC2=C(C(=O)C1)[C@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2 ZINC000100372886 370277894 /nfs/dbraw/zinc/27/78/94/370277894.db2.gz YTRWCCLSIMWTLS-ZFWWWQNUSA-N 0 0 287.315 3.046 50 30 CGEARN O=C1c2ccccc2SC1=CNc1cccnc1 ZINC000100435986 370278970 /nfs/dbraw/zinc/27/89/70/370278970.db2.gz NVVFFZQGRKIAPR-UKTHLTGXSA-N 0 0 254.314 3.324 50 30 CGEARN C=CCn1c(C)c(C(=O)OC)s/c1=N/c1ccccc1 ZINC000100841061 370284568 /nfs/dbraw/zinc/28/45/68/370284568.db2.gz JABVVLXPAWETLH-FOCLMDBBSA-N 0 0 288.372 3.063 50 30 CGEARN Cc1cc2nc(CC(=O)c3ccccc3)c(=O)[nH]c2cc1C ZINC000101007830 370285913 /nfs/dbraw/zinc/28/59/13/370285913.db2.gz FLOVNBPPPHTIDC-MHWRWJLKSA-N 0 0 292.338 3.434 50 30 CGEARN CC(=O)C=C(C)Nc1ccc(NC(C)=CC(C)=O)cc1 ZINC000101672020 370294132 /nfs/dbraw/zinc/29/41/32/370294132.db2.gz BKFZGPYKYSKSSQ-WGDLNXRISA-N 0 0 272.348 3.496 50 30 CGEARN O=C(/C=C1\C(=O)Nc2c1cccc2Cl)c1ccco1 ZINC000102471893 370304019 /nfs/dbraw/zinc/30/40/19/370304019.db2.gz DCQFSEZPQBDSJR-CLFYSBASSA-N 0 0 273.675 3.151 50 30 CGEARN N#Cc1cccc(/C=C\C(=O)Nc2c(F)cccc2F)c1 ZINC000103446301 370329695 /nfs/dbraw/zinc/32/96/95/370329695.db2.gz LCASRQIIXWDHAI-FPLPWBNLSA-N 0 0 284.265 3.488 50 30 CGEARN N#Cc1cnn2c1nccc2/C=C\c1ccc(Cl)cc1 ZINC000012957357 541852108 /nfs/dbraw/zinc/85/21/08/541852108.db2.gz IFLIVURBQWDTRS-UTCJRWHESA-N 0 0 280.718 3.425 50 30 CGEARN N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccncc3)cc2)C1 ZINC000426433971 372157632 /nfs/dbraw/zinc/15/76/32/372157632.db2.gz FJTOFIGDGIZGPD-AWEZNQCLSA-N 0 0 291.354 3.124 50 30 CGEARN CC(C)c1ccc(C#N)c(-c2ccccc2CO)n1 ZINC000426420025 372158258 /nfs/dbraw/zinc/15/82/58/372158258.db2.gz MMWSXXBPXQFZKE-UHFFFAOYSA-N 0 0 252.317 3.236 50 30 CGEARN CC(C)c1ccc(C#N)c(-c2ccc(N(C)C)nc2)n1 ZINC000426501779 372161346 /nfs/dbraw/zinc/16/13/46/372161346.db2.gz OKILZWQYOJQEHI-UHFFFAOYSA-N 0 0 266.348 3.205 50 30 CGEARN Cc1ccc(C#N)c(NCc2cccc3c2OCCCO3)n1 ZINC000161971232 372364939 /nfs/dbraw/zinc/36/49/39/372364939.db2.gz QFKSKIUKYJHHCM-UHFFFAOYSA-N 0 0 295.342 3.035 50 30 CGEARN N#Cc1c(F)ccc(Br)c1Br ZINC000263624739 294860256 /nfs/dbraw/zinc/86/02/56/294860256.db2.gz TVCNHHCDDRLISA-UHFFFAOYSA-N 0 0 278.906 3.222 50 30 CGEARN C#CCC[C@@H](CC)OC(=O)c1ccc(OCC)c(OC)c1 ZINC000084727820 541935414 /nfs/dbraw/zinc/93/54/14/541935414.db2.gz MYRPXYLRZQWECW-CQSZACIVSA-N 0 0 290.359 3.443 50 30 CGEARN CC(C)n1ccc(Cn2nc(C#N)c3cc(Cl)ccc32)n1 ZINC000095402964 541991410 /nfs/dbraw/zinc/99/14/10/541991410.db2.gz RWANMVATKGTCLD-UHFFFAOYSA-N 0 0 299.765 3.387 50 30 CGEARN C=C(C)CN(CC)C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C ZINC000190349248 375499049 /nfs/dbraw/zinc/49/90/49/375499049.db2.gz CXPPYBZPSANVNV-KGLIPLIRSA-N 0 0 282.428 3.045 50 30 CGEARN Cc1cc(C)c(C=Nn2c(C)cc(C)c(C#N)c2=O)c(C)c1 ZINC000252462373 377624179 /nfs/dbraw/zinc/62/41/79/377624179.db2.gz RVAWCIVCQXQAJS-UHFFFAOYSA-N 0 0 293.370 3.144 50 30 CGEARN CCOc1ccc(C=NOC(=O)c2ccccc2)cc1 ZINC000252611042 377640767 /nfs/dbraw/zinc/64/07/67/377640767.db2.gz IGLYUENYDKPTGL-UHFFFAOYSA-N 0 0 269.300 3.276 50 30 CGEARN CC1=CC(=NOC(=O)/C=C/c2ccccc2)C(C)=CC1=O ZINC000252628535 377643357 /nfs/dbraw/zinc/64/33/57/377643357.db2.gz SSJPFXXSBQHXNP-BKQCFDFYSA-N 0 0 281.311 3.074 50 30 CGEARN CC(=O)Nc1cccc(N=Cc2cccc([N+](=O)[O-])c2[O-])c1 ZINC000252640972 377644421 /nfs/dbraw/zinc/64/44/21/377644421.db2.gz YYPAZJHIZBKNRK-UHFFFAOYSA-N 0 0 299.286 3.009 50 30 CGEARN Cc1ccc(C(=O)C(C#N)=NNc2ccccc2C)cc1 ZINC000252642486 377644712 /nfs/dbraw/zinc/64/47/12/377644712.db2.gz ZMAUJWWZXRDJCJ-UHFFFAOYSA-N 0 0 277.327 3.478 50 30 CGEARN COc1ccc(C(=O)C(C#N)=NNc2ccc(C)cc2)cc1 ZINC000252629987 377644936 /nfs/dbraw/zinc/64/49/36/377644936.db2.gz URVFGBHCECOTBA-UHFFFAOYSA-N 0 0 293.326 3.178 50 30 CGEARN CCOc1cccc(C=NN2[C@H](C)CCC[C@H]2C)c1O ZINC000254311494 377705524 /nfs/dbraw/zinc/70/55/24/377705524.db2.gz FTEVQEDNQWHMKG-CHWSQXEVSA-N 0 0 276.380 3.388 50 30 CGEARN Oc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000254043426 377703397 /nfs/dbraw/zinc/70/33/97/377703397.db2.gz MKWMJLJVBCWMHC-UHFFFAOYSA-N 0 0 269.329 3.448 50 30 CGEARN C=C(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3[nH]2)c1 ZINC000000246174 169586004 /nfs/dbraw/zinc/58/60/04/169586004.db2.gz BQQSSZLXYWTPIA-UHFFFAOYSA-N 0 0 293.326 3.450 50 30 CGEARN COc1ccc(/N=C/c2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000000288234 169598243 /nfs/dbraw/zinc/59/82/43/169598243.db2.gz GNYUQFVIDGUAAY-WOJGMQOQSA-N 0 0 299.326 3.380 50 30 CGEARN Cc1cc(C)cc(NC(=O)[C@@H](C#N)Cc2cccnc2)c1 ZINC000000420104 169636080 /nfs/dbraw/zinc/63/60/80/169636080.db2.gz QNDXBRIYXFHDAV-OAHLLOKOSA-N 0 0 279.343 3.019 50 30 CGEARN COc1ccc(C[C@H](C#N)C(=O)Nc2ccc(F)cc2)cc1 ZINC000000419722 169636182 /nfs/dbraw/zinc/63/61/82/169636182.db2.gz JOTIZAXABLKEQP-CYBMUJFWSA-N 0 0 298.317 3.155 50 30 CGEARN CCc1c(C)sc(NC(=O)c2cccnc2)c1C#N ZINC000000439116 169640942 /nfs/dbraw/zinc/64/09/42/169640942.db2.gz LSTMYUWFVLKXQM-UHFFFAOYSA-N 0 0 271.345 3.138 50 30 CGEARN COc1cccc(-c2nc(C#N)c(N3CCC[C@H](C)C3)o2)c1 ZINC000096346370 256890177 /nfs/dbraw/zinc/89/01/77/256890177.db2.gz HMHMYXHRFKSGRF-LBPRGKRZSA-N 0 0 297.358 3.458 50 30 CGEARN C[C@@H](Nc1ncccc1C#N)c1cccc(-n2cccn2)c1 ZINC000096444378 533566844 /nfs/dbraw/zinc/56/68/44/533566844.db2.gz XZQQHKCOAKPZGU-CYBMUJFWSA-N 0 0 289.342 3.312 50 30 CGEARN NC(=S)/C(=N/c1ccccc1)Nc1ccccc1 ZINC000017185245 391935032 /nfs/dbraw/zinc/93/50/32/391935032.db2.gz IOMMROKZPSGSBV-UHFFFAOYSA-N 0 0 255.346 3.115 50 30 CGEARN C[C@H]1CCC[C@H](C)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000001161806 391911932 /nfs/dbraw/zinc/91/19/32/391911932.db2.gz VXXGNZRDKIFFIC-ZQVVPALOSA-N 0 0 261.325 3.192 50 30 CGEARN CCC[C@H](C#N)NC(=O)CCc1ccc([C@H]2C[C@@H]2C)o1 ZINC000065516754 392148283 /nfs/dbraw/zinc/14/82/83/392148283.db2.gz SESZBACVBITIRD-SCRDCRAPSA-N 0 0 274.364 3.144 50 30 CGEARN C#CCN(C(=O)/C=C/c1csc(C)n1)C1CCCCC1 ZINC000065776852 392150240 /nfs/dbraw/zinc/15/02/40/392150240.db2.gz RFAWYVHLLNUFOU-MDZDMXLPSA-N 0 0 288.416 3.259 50 30 CGEARN C=CCN(Cc1cccc(OC)c1)C(=O)c1occc1C ZINC000055060662 392095301 /nfs/dbraw/zinc/09/53/01/392095301.db2.gz WTTCVYKVTZSFJF-UHFFFAOYSA-N 0 0 285.343 3.425 50 30 CGEARN COc1ccc(C(=O)/C=C\c2ccc(C#N)cc2)cc1OC ZINC000096399857 392248997 /nfs/dbraw/zinc/24/89/97/392248997.db2.gz FXRZUYOVRPPVJO-CLFYSBASSA-N 0 0 293.322 3.472 50 30 CGEARN Cc1ccccc1NC(=O)C(O)=CC(=O)c1ccccc1 ZINC000100563514 392267113 /nfs/dbraw/zinc/26/71/13/392267113.db2.gz MEDHIISACLXRMN-WJDWOHSUSA-N 0 0 281.311 3.258 50 30 CGEARN N#Cc1ccc(Br)cc1N1CCCCC1 ZINC000168007417 392610229 /nfs/dbraw/zinc/61/02/29/392610229.db2.gz AAFDFZZJMSSGFL-UHFFFAOYSA-N 0 0 265.154 3.311 50 30 CGEARN CC(C)Oc1ccc([C@H]2CCC[C@@H]2NCC#N)cc1 ZINC000328588754 392675862 /nfs/dbraw/zinc/67/58/62/392675862.db2.gz WENYXFSYNYXYOL-CVEARBPZSA-N 0 0 258.365 3.223 50 30 CGEARN Cc1cc(/C=C/c2ccncc2C#N)ccc1-n1cncn1 ZINC000390834560 392927930 /nfs/dbraw/zinc/92/79/30/392927930.db2.gz DBQUDCFBGINQGE-DUXPYHPUSA-N 0 0 287.326 3.013 50 30 CGEARN CCCCCCCC(=O)Nc1nnc2cc(C)ccn21 ZINC000101576392 397645431 /nfs/dbraw/zinc/64/54/31/397645431.db2.gz RMOUFIDUZQPATO-UHFFFAOYSA-N 0 0 274.368 3.337 50 30 CGEARN COc1ccc(NC=C2Nc3ccccc3C2=O)cc1 ZINC000103568393 397648919 /nfs/dbraw/zinc/64/89/19/397648919.db2.gz NIVXBPCPAPKLCD-XNTDXEJSSA-N 0 0 266.300 3.257 50 30 CGEARN Cc1ncc(CN(C)c2snc(Cl)c2C#N)s1 ZINC000044976859 397621150 /nfs/dbraw/zinc/62/11/50/397621150.db2.gz KBJXQVXGULCVED-UHFFFAOYSA-N 0 0 284.797 3.070 50 30 CGEARN CCC(O)=CC(=O)c1ccc(Br)cc1 ZINC000101034675 397644349 /nfs/dbraw/zinc/64/43/49/397644349.db2.gz RWXDTFARANDNOI-JXMROGBWSA-N 0 0 255.111 3.484 50 30 biogenic CGEARN C=CCNc1oc(-c2ccccc2Cl)nc1C#N ZINC000002367189 169787973 /nfs/dbraw/zinc/78/79/73/169787973.db2.gz SLFDEMKJUNJGSN-UHFFFAOYSA-N 0 0 259.696 3.465 50 30 CGEARN O=C1C[C@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000004916504 170041106 /nfs/dbraw/zinc/04/11/06/170041106.db2.gz UNLIOXOPRLUKIP-OAHLLOKOSA-N 0 0 291.350 3.450 50 30 CGEARN C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1 ZINC000004985191 170048894 /nfs/dbraw/zinc/04/88/94/170048894.db2.gz JGTBRHOHQNJSAU-UHFFFAOYSA-N 0 0 287.432 3.350 50 30 CGEARN CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1 ZINC000005102151 170066283 /nfs/dbraw/zinc/06/62/83/170066283.db2.gz YEXMVQCKWPWRLK-UITAMQMPSA-N 0 0 293.369 3.139 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000005177425 170074091 /nfs/dbraw/zinc/07/40/91/170074091.db2.gz UDOJHQCINYEDFT-NVNXTCNLSA-N 0 0 270.259 3.451 50 30 biogenic CGEARN Fc1ccccc1CN=Nc1ncnc2ccccc21 ZINC000005277838 170081843 /nfs/dbraw/zinc/08/18/43/170081843.db2.gz SGOWWQCVOISXNM-DJKKODMXSA-N 0 0 266.279 3.215 50 30 CGEARN CC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O ZINC000005824925 170144433 /nfs/dbraw/zinc/14/44/33/170144433.db2.gz BKSZWXPJXOINTH-MFOYZWKCSA-N 0 0 294.306 3.271 50 30 biogenic CGEARN N#Cc1ccc(CSc2ncc3ccccn32)cc1 ZINC000005902339 170152565 /nfs/dbraw/zinc/15/25/65/170152565.db2.gz NZKZTHDGGBLNSS-UHFFFAOYSA-N 0 0 265.341 3.498 50 30 CGEARN Fc1ccc(CN=Nc2ncnc3sccc32)cc1 ZINC000005944540 170160203 /nfs/dbraw/zinc/16/02/03/170160203.db2.gz CSOVGIFAOYFLPA-REZTVBANSA-N 0 0 272.308 3.276 50 30 CGEARN COc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 ZINC000006008876 170167535 /nfs/dbraw/zinc/16/75/35/170167535.db2.gz APPBXSQDJFVEDQ-CYBMUJFWSA-N 0 0 291.310 3.062 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1ccc(OCC)cc1 ZINC000006700132 170228525 /nfs/dbraw/zinc/22/85/25/170228525.db2.gz MIUQXLHQCWQQIB-UHFFFAOYSA-N 0 0 260.337 3.291 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000006790464 170244252 /nfs/dbraw/zinc/24/42/52/170244252.db2.gz CJBFFXSFYLFGGU-UHFFFAOYSA-N 0 0 262.312 3.299 50 30 CGEARN C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)c1ccc(F)cc1 ZINC000007395727 170282465 /nfs/dbraw/zinc/28/24/65/170282465.db2.gz XXTBYNXKMYSDJW-NSHDSACASA-N 0 0 297.285 3.126 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)c1cc(F)cc(F)c1 ZINC000007406229 170283231 /nfs/dbraw/zinc/28/32/31/170283231.db2.gz FGZWNVXRYQKHCB-UHFFFAOYSA-N 0 0 289.237 3.064 50 30 CGEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(C3CC3)n2C)cc1 ZINC000007427011 170284615 /nfs/dbraw/zinc/28/46/15/170284615.db2.gz ATRZZMVCCKCHSS-AWEZNQCLSA-N 0 0 298.415 3.228 50 30 CGEARN CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1 ZINC000007743946 170300311 /nfs/dbraw/zinc/30/03/11/170300311.db2.gz JCQOCMUNXZEJCC-JXMROGBWSA-N 0 0 281.311 3.247 50 30 CGEARN N#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000008063141 170317080 /nfs/dbraw/zinc/31/70/80/170317080.db2.gz JDDDVZTVNIJROU-UHFFFAOYSA-N 0 0 265.228 3.130 50 30 CGEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccnc2)c1C ZINC000008078792 170318079 /nfs/dbraw/zinc/31/80/79/170318079.db2.gz CIPQQDFGGUNQOM-BQYQJAHWSA-N 0 0 298.342 3.099 50 30 CGEARN CCOc1ccc(-c2nnc(S[C@H](C)C#N)o2)cc1 ZINC000008271501 170328206 /nfs/dbraw/zinc/32/82/06/170328206.db2.gz QVSYAGQUTOWEBG-SECBINFHSA-N 0 0 275.333 3.139 50 30 CGEARN Cc1ccnc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1 ZINC000008657007 170344256 /nfs/dbraw/zinc/34/42/56/170344256.db2.gz XCONNCWRVUUSTB-UHFFFAOYSA-N 0 0 298.729 3.332 50 30 CGEARN C=CCNC(=S)Nc1ccc(Br)cc1F ZINC000008692039 170345956 /nfs/dbraw/zinc/34/59/56/170345956.db2.gz PSOVRQUFQFUDAZ-UHFFFAOYSA-N 0 0 289.173 3.061 50 30 CGEARN CCC(=CC(=O)c1ccncc1)Nc1ccccc1O ZINC000009553730 170381377 /nfs/dbraw/zinc/38/13/77/170381377.db2.gz UQCABXHFAIPMNR-ACCUITESSA-N 0 0 268.316 3.376 50 30 CGEARN C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1 ZINC000012554475 170497302 /nfs/dbraw/zinc/49/73/02/170497302.db2.gz YTRSIIQTQKIHSD-MRXNPFEDSA-N 0 0 280.327 3.106 50 30 CGEARN O=C(C=CNc1ccc2c(c1)OCO2)c1cccs1 ZINC000013130417 170535050 /nfs/dbraw/zinc/53/50/50/170535050.db2.gz XUZKALFVNNMUEJ-WAYWQWQTSA-N 0 0 273.313 3.285 50 30 CGEARN C=CCN1C(=O)/C(=C/c2cccc(C)c2)SC1=S ZINC000014187156 170622821 /nfs/dbraw/zinc/62/28/21/170622821.db2.gz TZDCVIDWVQENJF-XFXZXTDPSA-N 0 0 275.398 3.382 50 30 CGEARN C=CCCC(=O)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1 ZINC000015063659 170655133 /nfs/dbraw/zinc/65/51/33/170655133.db2.gz ABQMSZXIBVQAAQ-CYBMUJFWSA-N 0 0 294.345 3.334 50 30 CGEARN COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1 ZINC000020267626 171124388 /nfs/dbraw/zinc/12/43/88/171124388.db2.gz OLXNOFYNVWJHED-UHFFFAOYSA-N 0 0 293.370 3.480 50 30 CGEARN N#Cc1c(N)nc(-c2ccccc2)cc1-c1cccnc1 ZINC000020293016 171134196 /nfs/dbraw/zinc/13/41/96/171134196.db2.gz FBSRDNIWDUKMQY-UHFFFAOYSA-N 0 0 272.311 3.264 50 30 CGEARN C[C@@H](C#N)OC(=O)c1ccccc1C(=O)c1cccs1 ZINC000024090778 171431891 /nfs/dbraw/zinc/43/18/91/171431891.db2.gz FEYYCMVVOKEQND-JTQLQIEISA-N 0 0 285.324 3.048 50 30 CGEARN C=CCNC(=O)c1ccc(COc2ccc(CC)cc2)o1 ZINC000028236767 171552842 /nfs/dbraw/zinc/55/28/42/171552842.db2.gz BSACUJJNMZXILS-UHFFFAOYSA-N 0 0 285.343 3.337 50 30 CGEARN Cc1cccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C ZINC000028744081 171572561 /nfs/dbraw/zinc/57/25/61/171572561.db2.gz WMQKIPMSYXDYFH-YOEHRIQHSA-N 0 0 287.407 3.158 50 30 CGEARN Cc1ccc2nc3c(c(C(=O)O[C@@H](C)C#N)c2c1)CCCC3 ZINC000028868360 171578979 /nfs/dbraw/zinc/57/89/79/171578979.db2.gz GDNZQRXMCRKUNO-LBPRGKRZSA-N 0 0 294.354 3.491 50 30 CGEARN COc1ccc([C@@H](C)Nc2ccc(C#N)cn2)cc1F ZINC000040024874 174183558 /nfs/dbraw/zinc/18/35/58/174183558.db2.gz SJPMLQAGBQCVNX-SNVBAGLBSA-N 0 0 271.295 3.274 50 30 CGEARN FC(F)Oc1cc(C(F)(F)F)nc(SC(F)F)n1 ZINC000040217208 174205636 /nfs/dbraw/zinc/20/56/36/174205636.db2.gz GLJAUFHIXMAUPU-UHFFFAOYSA-N 0 0 296.167 3.412 50 30 CGEARN Cc1ccccc1C[C@H](C)Nc1ccc(C#N)cn1 ZINC000049321368 175472645 /nfs/dbraw/zinc/47/26/45/175472645.db2.gz QAQIUYABUBQLSZ-ZDUSSCGKSA-N 0 0 251.333 3.305 50 30 CGEARN CCCN(CCC)C(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319037 175523818 /nfs/dbraw/zinc/52/38/18/175523818.db2.gz CEAUBENBZRZRDD-UHFFFAOYSA-N 0 0 283.375 3.162 50 30 CGEARN CN(C(=O)Cn1cc(C#N)c2ccccc21)C1CCCCC1 ZINC000051319071 175523898 /nfs/dbraw/zinc/52/38/98/175523898.db2.gz JWDJMTLGWBYWHS-UHFFFAOYSA-N 0 0 295.386 3.304 50 30 CGEARN CC(C)[C@H](C)n1nccc1NC(=O)c1cccc(C#N)c1 ZINC000055255058 175574706 /nfs/dbraw/zinc/57/47/06/175574706.db2.gz NZAZUWPZBMABPD-LBPRGKRZSA-N 0 0 282.347 3.224 50 30 CGEARN Cc1nn(C)c(Oc2cc(C)cc(C)c2C)c1C#N ZINC000071790735 176262753 /nfs/dbraw/zinc/26/27/53/176262753.db2.gz NKMHMHNLWLXZKU-UHFFFAOYSA-N 0 0 255.321 3.318 50 30 CGEARN CN(C)c1cccc([C@H]2CCCN2c2ncccc2C#N)c1 ZINC000071910623 176297583 /nfs/dbraw/zinc/29/75/83/176297583.db2.gz SPMUGMBCJGZYDS-QGZVFWFLSA-N 0 0 292.386 3.361 50 30 CGEARN COC(=O)c1cc(-c2ccc(C#N)cc2)ccc1F ZINC000075873094 176810121 /nfs/dbraw/zinc/81/01/21/176810121.db2.gz XKZNGXBXWQJUNP-UHFFFAOYSA-N 0 0 255.248 3.151 50 30 CGEARN C#CCCCCC(=O)NC[C@@H]1CCc2ccccc21 ZINC000119832949 416500629 /nfs/dbraw/zinc/50/06/29/416500629.db2.gz FMJNQYFCXSZYNU-HNNXBMFYSA-N 0 0 255.361 3.026 50 30 CGEARN Cc1nnccc1NC(=O)N1CCC[C@@H]1c1cccs1 ZINC000329613956 227661789 /nfs/dbraw/zinc/66/17/89/227661789.db2.gz OYVPHCAEHSLROO-GFCCVEGCSA-N 0 0 288.376 3.229 50 30 CGEARN C[C@@]1(C(=O)Nc2ncc(-c3ccccc3)cn2)CCOC1 ZINC000330124890 228044978 /nfs/dbraw/zinc/04/49/78/228044978.db2.gz LQGUDMHSCZWGTM-MRXNPFEDSA-N 0 0 283.331 3.158 50 30 CGEARN N#C[C@]1(C(=O)Nc2ccc3c(c2)COC3)CC12CCCC2 ZINC000333510003 228202451 /nfs/dbraw/zinc/20/24/51/228202451.db2.gz FAMUSADBPXRJML-KRWDZBQOSA-N 0 0 282.343 3.129 50 30 CGEARN 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COc1ccccc1NN=C1C(=O)C=Cc2ccccc21 ZINC000252428377 278058582 /nfs/dbraw/zinc/05/85/82/278058582.db2.gz BBBYRJLYBLPEBL-UHFFFAOYSA-N 0 0 278.311 3.107 50 30 CGEARN Cc1cc(=O)oc2cc(/N=C/c3ccccn3)ccc12 ZINC000000296813 278625625 /nfs/dbraw/zinc/62/56/25/278625625.db2.gz UOHBVIWENREYKP-VCHYOVAHSA-N 0 0 264.284 3.247 50 30 CGEARN CCCCNC1=C(Br)C(=O)CC(C)(C)C1 ZINC000100675793 278709208 /nfs/dbraw/zinc/70/92/08/278709208.db2.gz WANNPLRKNBGRJU-UHFFFAOYSA-N 0 0 274.202 3.372 50 30 CGEARN Cc1cc(-c2ccc(Br)s2)c(C#N)c(N)n1 ZINC000019874900 280284779 /nfs/dbraw/zinc/28/47/79/280284779.db2.gz AJNAUBHXUZIGKP-UHFFFAOYSA-N 0 0 294.177 3.335 50 30 CGEARN Cc1cc(O)cc2c1C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000006719644 280635968 /nfs/dbraw/zinc/63/59/68/280635968.db2.gz WGNBQSNWRSRMSC-AUWJEWJLSA-N 0 0 270.259 3.456 50 30 CGEARN CN1C(=O)C[C@@H](c2ccccc2)C2=C1CC(C)(C)CC2=O ZINC000002495071 289829870 /nfs/dbraw/zinc/82/98/70/289829870.db2.gz CGTJNSYHRFIYIZ-ZDUSSCGKSA-N 0 0 283.371 3.276 50 30 CGEARN Fc1ccccc1C=NN=c1[nH]c2ccccc2o1 ZINC000003909486 294770122 /nfs/dbraw/zinc/77/01/22/294770122.db2.gz DODROLSCGPHEPQ-CXUHLZMHSA-N 0 0 255.252 3.413 50 30 CGEARN N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000005997086 303155353 /nfs/dbraw/zinc/15/53/53/303155353.db2.gz KWBQFDMCWGGSEX-IXDOHACOSA-N 0 0 288.366 3.017 50 30 CGEARN CC(C)C(=O)[C@H](C#N)c1ccccc1Br ZINC000055333514 330381524 /nfs/dbraw/zinc/38/15/24/330381524.db2.gz UZLXMYOCTGHREB-SNVBAGLBSA-N 0 0 266.138 3.281 50 30 CGEARN CCC(=O)[C@H](C#N)c1ccccc1Br ZINC000055333517 330381588 /nfs/dbraw/zinc/38/15/88/330381588.db2.gz SVZQULITDZYWAQ-SECBINFHSA-N 0 0 252.111 3.035 50 30 CGEARN CCC[C@@H](CC)S(=O)(=O)Cc1ccccc1C#N ZINC000282869657 520690171 /nfs/dbraw/zinc/69/01/71/520690171.db2.gz ABCYCEGPWJDESI-CQSZACIVSA-N 0 0 265.378 3.052 50 30 CGEARN C=CCOc1ccc(C(=O)NOCc2ccccc2)cc1 ZINC000030114013 519026114 /nfs/dbraw/zinc/02/61/14/519026114.db2.gz OTYBXPFTRJJKHO-UHFFFAOYSA-N 0 0 283.327 3.113 50 30 CGEARN 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C[C@H](O)c1nc2cc(-c3cccc(C#N)c3)ccc2[nH]1 ZINC000096148028 185106498 /nfs/dbraw/zinc/10/64/98/185106498.db2.gz IXYNFXLQNAUNJE-JTQLQIEISA-N 0 0 263.300 3.155 50 30 CGEARN CC(=O)Nc1cccc(C(=O)/C=C\c2cccc(O)c2)c1 ZINC000096766881 185112480 /nfs/dbraw/zinc/11/24/80/185112480.db2.gz BIMZVGGRDQBPPG-HJWRWDBZSA-N 0 0 281.311 3.247 50 30 CGEARN O=C(/C=C\c1cccs1)c1ccc(-n2cncn2)cc1 ZINC000096845496 185117495 /nfs/dbraw/zinc/11/74/95/185117495.db2.gz FOJSGQNGMXEBBM-FPLPWBNLSA-N 0 0 281.340 3.225 50 30 CGEARN COc1ccc(-c2ncc(C#N)nc2C(C)C)cc1OC ZINC000000387549 344854881 /nfs/dbraw/zinc/85/48/81/344854881.db2.gz PKLSHERMUIKFNL-UHFFFAOYSA-N 0 0 283.331 3.156 50 30 CGEARN CCC(=O)NC(CC#N)(c1ccccc1)c1ccccc1 ZINC000005950685 344863834 /nfs/dbraw/zinc/86/38/34/344863834.db2.gz DYTYAZDYWFSOTE-UHFFFAOYSA-N 0 0 278.355 3.370 50 30 CGEARN Cc1ccc(CN=Nc2nc3c(s2)CCCC3)cc1 ZINC000016661699 344886825 /nfs/dbraw/zinc/88/68/25/344886825.db2.gz VFYSRUMBAFPWBK-UHFFFAOYSA-N 0 0 271.389 3.198 50 30 CGEARN CC(C)(C#N)NC(=O)CCSc1ccc(Cl)cc1 ZINC000069870413 345386256 /nfs/dbraw/zinc/38/62/56/345386256.db2.gz OSZIDLVYCURTPF-UHFFFAOYSA-N 0 0 282.796 3.241 50 30 CGEARN CCn1cc(C(=O)/C=C/C=C/c2ccccc2[N+](=O)[O-])cn1 ZINC000071853622 345404431 /nfs/dbraw/zinc/40/44/31/345404431.db2.gz VOQMSEZMXWOCKH-GZFKCFCKSA-N 0 0 297.314 3.264 50 30 CGEARN N#Cc1ccc(Cl)cc1NCCc1nccn1C(F)F ZINC000071914518 345405785 /nfs/dbraw/zinc/40/57/85/345405785.db2.gz DETVDHLAPSWOPW-UHFFFAOYSA-N 0 0 296.708 3.458 50 30 CGEARN CC[C@](C)(C#N)NC(=O)CSc1ccc(Cl)cc1 ZINC000071185106 345402775 /nfs/dbraw/zinc/40/27/75/345402775.db2.gz XCTBKVXTUQHFAV-CYBMUJFWSA-N 0 0 282.796 3.241 50 30 CGEARN CC(C)CC(=O)C=CNc1ccc(Br)cn1 ZINC000075279753 345499828 /nfs/dbraw/zinc/49/98/28/345499828.db2.gz DBVMEFQAJGVBEO-AATRIKPKSA-N 0 0 283.169 3.385 50 30 CGEARN Cc1ccc(N(CCC#N)C(=O)Cc2cccc(O)c2)cc1 ZINC000170593527 346193935 /nfs/dbraw/zinc/19/39/35/346193935.db2.gz MELFNJIWSCPMQB-UHFFFAOYSA-N 0 0 294.354 3.190 50 30 CGEARN Cc1cccc(NC=C2C(=O)ON=C2c2ccccc2)c1 ZINC000211069720 346285515 /nfs/dbraw/zinc/28/55/15/346285515.db2.gz ZNQZPUGTRRIMQR-PTNGSMBKSA-N 0 0 278.311 3.252 50 30 CGEARN COc1ccccc1C(=O)C[C@@H]1CC(=O)C=C(C)C1 ZINC000261361155 346402912 /nfs/dbraw/zinc/40/29/12/346402912.db2.gz VANWRYCMVHFXBQ-LBPRGKRZSA-N 0 0 258.317 3.193 50 30 CGEARN Cc1cccc(CN=Nc2ccccc2[N+](=O)[O-])c1 ZINC000252462245 346391577 /nfs/dbraw/zinc/39/15/77/346391577.db2.gz QYVCASKOJXVUST-UHFFFAOYSA-N 0 0 255.277 3.349 50 30 CGEARN C[C@@H](Nc1cccc(C#N)c1)c1cccc(-n2ccnn2)c1 ZINC000585135260 346724367 /nfs/dbraw/zinc/72/43/67/346724367.db2.gz VDDKFHZFJUDNHA-CYBMUJFWSA-N 0 0 289.342 3.312 50 30 CGEARN CC(C)(C#N)CNc1nc2ccccc2nc1N1CCCC1 ZINC000611618048 348463093 /nfs/dbraw/zinc/46/30/93/348463093.db2.gz IOBRHODYXCQKRY-UHFFFAOYSA-N 0 0 295.390 3.192 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cccc(C)c1 ZINC000620309530 349354877 /nfs/dbraw/zinc/35/48/77/349354877.db2.gz AKUSMAMYHCTIMR-IYBDPMFKSA-N 0 0 255.361 3.247 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccc(OC)cc1 ZINC000620317123 349356373 /nfs/dbraw/zinc/35/63/73/349356373.db2.gz IFRXCTWKFMKYBJ-IYBDPMFKSA-N 0 0 285.387 3.337 50 30 CGEARN C=CCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000002582327 169813754 /nfs/dbraw/zinc/81/37/54/169813754.db2.gz UUVYTJHNRXQFOC-GQCTYLIASA-N 0 0 256.132 3.309 50 30 CGEARN N#Cc1c(Cl)nsc1N1CCOc2ccccc2C1 ZINC000044977160 283073990 /nfs/dbraw/zinc/07/39/90/283073990.db2.gz MMAUAGPYPOTJPP-UHFFFAOYSA-N 0 0 291.763 3.067 50 30 CGEARN N#Cc1cnc(N2CCc3sccc3C2)c(Cl)c1 ZINC000334236802 283234930 /nfs/dbraw/zinc/23/49/30/283234930.db2.gz LNRZPYUWBBGKNP-UHFFFAOYSA-N 0 0 275.764 3.231 50 30 CGEARN N=C(N)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000022171333 283397590 /nfs/dbraw/zinc/39/75/90/283397590.db2.gz DWFQFNLFBHTXJN-UHFFFAOYSA-N 0 0 294.383 3.382 50 30 CGEARN Cc1cc(Cl)ccc1CN(CCC#N)CCC#N ZINC000120499112 370774577 /nfs/dbraw/zinc/77/45/77/370774577.db2.gz XMURZYBPHUUDDT-UHFFFAOYSA-N 0 0 261.756 3.278 50 30 CGEARN CCOc1ccccc1C(=O)Nc1ccc(CC#N)cc1 ZINC000000037233 368274765 /nfs/dbraw/zinc/27/47/65/368274765.db2.gz YVCKKPTVCLXGKU-UHFFFAOYSA-N 0 0 280.327 3.404 50 30 CGEARN Cc1cc(C)c(C#N)c(SCc2ccccn2)n1 ZINC000000050000 368276889 /nfs/dbraw/zinc/27/68/89/368276889.db2.gz BILMIYHNKLLREA-UHFFFAOYSA-N 0 0 255.346 3.257 50 30 CGEARN CC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1Cl ZINC000000102094 368289405 /nfs/dbraw/zinc/28/94/05/368289405.db2.gz IJFDATWUFADKTF-UHFFFAOYSA-N 0 0 289.718 3.328 50 30 CGEARN N#Cc1nc(COc2ccccc2)oc1N1CCCCC1 ZINC000000108506 368292560 /nfs/dbraw/zinc/29/25/60/368292560.db2.gz GDFCPCCLHHOTSG-UHFFFAOYSA-N 0 0 283.331 3.116 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccccc2C#N)cc1 ZINC000000134345 368298582 /nfs/dbraw/zinc/29/85/82/368298582.db2.gz ZUKMEYXQQPUCIS-ZHACJKMWSA-N 0 0 278.311 3.375 50 30 CGEARN CC(C)=CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000145653 368302073 /nfs/dbraw/zinc/30/20/73/368302073.db2.gz ZHQFTVXVEWANGI-UHFFFAOYSA-N 0 0 260.362 3.403 50 30 CGEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(C(C)C)cc1 ZINC000000147721 368302282 /nfs/dbraw/zinc/30/22/82/368302282.db2.gz DOBNIIQZJIECRE-MRXNPFEDSA-N 0 0 296.374 3.279 50 30 CGEARN CC(=O)N(C)c1ccc(/N=C/c2ccc(C)o2)cc1 ZINC000000296981 368335969 /nfs/dbraw/zinc/33/59/69/368335969.db2.gz HSSJYINVYNFPFZ-MHWRWJLKSA-N 0 0 256.305 3.321 50 30 CGEARN O=C1C=CC(=O)C(c2ccc(OCc3ccccc3)cc2)=C1 ZINC000000367559 368350522 /nfs/dbraw/zinc/35/05/22/368350522.db2.gz PUSULFBNGHQGSK-UHFFFAOYSA-N 0 0 290.318 3.357 50 30 CGEARN N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000000407484 368360318 /nfs/dbraw/zinc/36/03/18/368360318.db2.gz VKIHOWLJPRHSCD-HOTGVXAUSA-N 0 0 272.307 3.316 50 30 CGEARN COc1ccc(C(=O)N2c3ccccc3C=C[C@H]2C#N)cc1 ZINC000000478119 368377122 /nfs/dbraw/zinc/37/71/22/368377122.db2.gz WUJAMDNMCMEVOJ-HNNXBMFYSA-N 0 0 290.322 3.261 50 30 CGEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCCCC1 ZINC000000555716 368386123 /nfs/dbraw/zinc/38/61/23/368386123.db2.gz DLVLSRRNHOGZGC-UHFFFAOYSA-N 0 0 295.386 3.224 50 30 CGEARN N#C[C@@H]1CCC(c2ccccc2)(c2ccccc2)C1=O ZINC000002027497 368444692 /nfs/dbraw/zinc/44/46/92/368444692.db2.gz RXYJNLXDPIKOPK-AWEZNQCLSA-N 0 0 261.324 3.475 50 30 CGEARN C=CCSc1nc2sc3c(c2c(=O)n1CC)CCC3 ZINC000002250772 368450688 /nfs/dbraw/zinc/45/06/88/368450688.db2.gz IPWPJXMMVOULIG-UHFFFAOYSA-N 0 0 292.429 3.245 50 30 CGEARN C=CCNc1oc(COc2cccc(Cl)c2)nc1C#N ZINC000001805367 368438245 /nfs/dbraw/zinc/43/82/45/368438245.db2.gz DHLPMUPHNHRZTK-UHFFFAOYSA-N 0 0 289.722 3.377 50 30 CGEARN Fc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F ZINC000002530896 368461743 /nfs/dbraw/zinc/46/17/43/368461743.db2.gz MCVAIMHKNJBNTQ-UHFFFAOYSA-N 0 0 266.087 3.323 50 30 CGEARN COc1ccccc1NC(=O)N(CC#N)c1ccccc1 ZINC000003383179 368505464 /nfs/dbraw/zinc/50/54/64/368505464.db2.gz LQFWKATXMITENP-UHFFFAOYSA-N 0 0 281.315 3.257 50 30 CGEARN CCc1ccc(C(=O)COc2cccc(C#N)c2)cc1 ZINC000003328273 368503351 /nfs/dbraw/zinc/50/33/51/368503351.db2.gz ATRBBJGMUTVUAG-UHFFFAOYSA-N 0 0 265.312 3.382 50 30 CGEARN C=CCNc1nc(-c2cccc(NC(C)=O)c2)cs1 ZINC000002861815 368482300 /nfs/dbraw/zinc/48/23/00/368482300.db2.gz PRNRDWOFXLJKAW-UHFFFAOYSA-N 0 0 273.361 3.366 50 30 CGEARN CCC[C@@H](O)C#C[C@@](C)(O)c1ccc2ccccc2c1 ZINC000003156553 368494272 /nfs/dbraw/zinc/49/42/72/368494272.db2.gz KBVCLWTWULUYFW-QZTJIDSGSA-N 0 0 268.356 3.212 50 30 CGEARN CC(Nc1ccccc1N)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000003999189 368526132 /nfs/dbraw/zinc/52/61/32/368526132.db2.gz HWHNCCMCOLZUAA-GGHFEUGWSA-N 0 0 256.349 3.200 50 30 biogenic CGEARN Cc1cccc(NC(=O)c2cccc(C#N)c2)c1C ZINC000003518693 368510675 /nfs/dbraw/zinc/51/06/75/368510675.db2.gz JIPGEQVWSFNPBO-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN N#Cc1ccc(C(=O)NCc2cccc(Cl)c2)cc1 ZINC000003563937 368514218 /nfs/dbraw/zinc/51/42/18/368514218.db2.gz CZTGICLELVJQRF-UHFFFAOYSA-N 0 0 270.719 3.142 50 30 CGEARN Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 ZINC000003606612 368515597 /nfs/dbraw/zinc/51/55/97/368515597.db2.gz NDNOGGNKDUBYTE-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN COc1cccc(C(=O)C=CNc2ccccc2O)c1 ZINC000004674795 368555842 /nfs/dbraw/zinc/55/58/42/368555842.db2.gz MBPKOEGVGJHWNK-MDZDMXLPSA-N 0 0 269.300 3.209 50 30 CGEARN Fc1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1 ZINC000004475763 368547546 /nfs/dbraw/zinc/54/75/46/368547546.db2.gz CAFXAIAYCZZHIF-VCHYOVAHSA-N 0 0 293.305 3.124 50 30 CGEARN CCOC(=O)Cc1csc(N=NC[C@H]2CC=CCC2)n1 ZINC000004482789 368547574 /nfs/dbraw/zinc/54/75/74/368547574.db2.gz QUIXDZPIYWEBIU-GPILYODUSA-N 0 0 293.392 3.003 50 30 CGEARN N#Cc1c(F)cccc1N1CCc2ccccc2C1 ZINC000007902625 368572022 /nfs/dbraw/zinc/57/20/22/368572022.db2.gz PCBQJXSOHYLJAM-UHFFFAOYSA-N 0 0 252.292 3.260 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)cc1 ZINC000011865203 368598485 /nfs/dbraw/zinc/59/84/85/368598485.db2.gz AUDKNHPUQNWHBZ-DHDCSXOGSA-N 0 0 282.295 3.325 50 30 biogenic CGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1c1cccnc1 ZINC000012738731 368625178 /nfs/dbraw/zinc/62/51/78/368625178.db2.gz XBUFPENVGISAEB-HNNXBMFYSA-N 0 0 294.314 3.203 50 30 CGEARN Cc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000012782799 368626649 /nfs/dbraw/zinc/62/66/49/368626649.db2.gz PPNGCHLNFNUYSR-VMPITWQZSA-N 0 0 278.311 3.061 50 30 CGEARN O=C(Nc1cccc(C#Cc2ccccc2)c1)c1cnccn1 ZINC000012922030 368634606 /nfs/dbraw/zinc/63/46/06/368634606.db2.gz LOIUGZPXTOSCFF-UHFFFAOYSA-N 0 0 299.333 3.129 50 30 CGEARN CC(=O)Nc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 ZINC000012974312 368637568 /nfs/dbraw/zinc/63/75/68/368637568.db2.gz GEFPZLQTNMQVKI-JXMROGBWSA-N 0 0 281.311 3.247 50 30 CGEARN Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1F ZINC000015331601 368694059 /nfs/dbraw/zinc/69/40/59/368694059.db2.gz INSTZHXKTZCBOI-GFCCVEGCSA-N 0 0 298.317 3.412 50 30 CGEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000016309973 368711410 /nfs/dbraw/zinc/71/14/10/368711410.db2.gz VNQOCSMJMQNQSQ-UHFFFAOYSA-N 0 0 287.384 3.376 50 30 CGEARN N#Cc1cccc(COc2ccc(N)cc2Cl)c1 ZINC000019435972 368753375 /nfs/dbraw/zinc/75/33/75/368753375.db2.gz BSGKTALOSUPRCT-UHFFFAOYSA-N 0 0 258.708 3.373 50 30 CGEARN COC(=O)c1ccoc1COc1ccc(C#N)cc1Cl ZINC000023465509 368821633 /nfs/dbraw/zinc/82/16/33/368821633.db2.gz QBWJTDLJZVOJHZ-UHFFFAOYSA-N 0 0 291.690 3.170 50 30 CGEARN CC(=O)O/N=C(\c1ccncc1)c1ccc(Cl)cc1 ZINC000030836294 368907203 /nfs/dbraw/zinc/90/72/03/368907203.db2.gz DLMXURKBMKTWHY-VKAVYKQESA-N 0 0 274.707 3.051 50 30 CGEARN O=C(/C=C\c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000033923627 368971153 /nfs/dbraw/zinc/97/11/53/368971153.db2.gz JMBNMSBPJPYQPQ-VURMDHGXSA-N 0 0 266.296 3.354 50 30 CGEARN CN(C(=O)c1cccc(C#N)c1)[C@H]1CCc2ccccc21 ZINC000032905633 368951138 /nfs/dbraw/zinc/95/11/38/368951138.db2.gz FXLZVEQPBYMWQD-KRWDZBQOSA-N 0 0 276.339 3.318 50 30 CGEARN C=C(Br)Cc1ccc(OC)cc1OC ZINC000043208788 369244413 /nfs/dbraw/zinc/24/44/13/369244413.db2.gz CVKGAVVIILXENO-UHFFFAOYSA-N 0 0 257.127 3.155 50 30 CGEARN N#Cc1cc(Br)c(C2CC2)nc1Cl ZINC000043827428 369257542 /nfs/dbraw/zinc/25/75/42/369257542.db2.gz HMPGYZPQKZNNPW-UHFFFAOYSA-N 0 0 257.518 3.247 50 30 CGEARN C=C(C)CN(CC)C(=O)CN(C)Cc1ccc(Cl)cc1 ZINC000048368014 369344135 /nfs/dbraw/zinc/34/41/35/369344135.db2.gz VOUOBROWDYNPQX-UHFFFAOYSA-N 0 0 294.826 3.196 50 30 CGEARN C=CCNC(=O)Nc1ccc(OC)cc1C(F)(F)F ZINC000048488800 369356037 /nfs/dbraw/zinc/35/60/37/369356037.db2.gz FRWZNWXMJSLOAL-UHFFFAOYSA-N 0 0 274.242 3.022 50 30 CGEARN CC[C@H](NC(=O)C1(C#N)CCCC1)c1ccccc1 ZINC000050197523 369432325 /nfs/dbraw/zinc/43/23/25/369432325.db2.gz MMOZXWAOMVQDAR-AWEZNQCLSA-N 0 0 256.349 3.338 50 30 CGEARN CC(C)(C)c1n[nH]cc1C=C1C(=O)c2ccccc2C1=O ZINC000058244657 369560262 /nfs/dbraw/zinc/56/02/62/369560262.db2.gz QDCXOFGUCHHUAZ-UHFFFAOYSA-N 0 0 280.327 3.170 50 30 CGEARN CC1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000064438660 369653084 /nfs/dbraw/zinc/65/30/84/369653084.db2.gz UKEBPHPTAFJLJT-UHFFFAOYSA-N 0 0 269.323 3.482 50 30 CGEARN C=CCCC(=O)N1CCO[C@H](CCCC(C)C)C1 ZINC000065384274 369671242 /nfs/dbraw/zinc/67/12/42/369671242.db2.gz DSDXIMOZTOJLKG-CQSZACIVSA-N 0 0 253.386 3.006 50 30 CGEARN C=CCN(CC1CCCCC1)C(=O)NCc1cccnc1 ZINC000069860331 369773111 /nfs/dbraw/zinc/77/31/11/369773111.db2.gz CFDKALIFLOWJFN-UHFFFAOYSA-N 0 0 287.407 3.360 50 30 CGEARN CCOc1cc(-c2cc(C(C)C)nc(N)c2C#N)ccc1O ZINC000067790168 369728828 /nfs/dbraw/zinc/72/88/28/369728828.db2.gz FWWDSXOHQBNECY-UHFFFAOYSA-N 0 0 297.358 3.430 50 30 CGEARN C=CCN(C(=O)[C@H]1CCc2ccccc2C1)C(C)C ZINC000067847210 369731739 /nfs/dbraw/zinc/73/17/39/369731739.db2.gz JYULETLZDOZXRQ-INIZCTEOSA-N 0 0 257.377 3.215 50 30 CGEARN O=C1C[C@@H]2CCCCN2C2=C1c1ccccc1CC2 ZINC000071772943 369810201 /nfs/dbraw/zinc/81/02/01/369810201.db2.gz DOXOKUMFXXQNQY-ZDUSSCGKSA-N 0 0 253.345 3.171 50 30 CGEARN C=CCNc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1C ZINC000075103440 369895109 /nfs/dbraw/zinc/89/51/09/369895109.db2.gz OKKOBXXNFHGJTE-CYBMUJFWSA-N 0 0 272.392 3.465 50 30 CGEARN COc1cccc(O)c1/C=C/C(=O)c1ccccc1 ZINC000095100005 370176612 /nfs/dbraw/zinc/17/66/12/370176612.db2.gz HXAZTZBBKKVGHH-ZHACJKMWSA-N 0 0 254.285 3.297 50 30 CGEARN C[C@@H](CC#N)N1CCO[C@H](c2nc(C(C)(C)C)cs2)C1 ZINC000097199382 370232765 /nfs/dbraw/zinc/23/27/65/370232765.db2.gz JQEBIQRPVVNTMX-RYUDHWBXSA-N 0 0 293.436 3.116 50 30 CGEARN N#Cc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cn1 ZINC000097227432 370235727 /nfs/dbraw/zinc/23/57/27/370235727.db2.gz IJSXECMHKPRACY-UHFFFAOYSA-N 0 0 297.333 3.140 50 30 CGEARN CSc1ccc(NCc2cc(C#N)cs2)cn1 ZINC000095430884 370191177 /nfs/dbraw/zinc/19/11/77/370191177.db2.gz IWLNZNVFLCLSQP-UHFFFAOYSA-N 0 0 261.375 3.349 50 30 CGEARN C#CC[C@@H](OC(=O)c1ccc(N(C)CC)cc1)C1CC1 ZINC000095456285 370197277 /nfs/dbraw/zinc/19/72/77/370197277.db2.gz PTTVVIUFHUPFGN-MRXNPFEDSA-N 0 0 271.360 3.101 50 30 CGEARN COc1cc(/N=C/c2ccccc2O)cc(OC)c1 ZINC000100037351 370270661 /nfs/dbraw/zinc/27/06/61/370270661.db2.gz NREPXPYVXIADHY-MHWRWJLKSA-N 0 0 257.289 3.160 50 30 CGEARN COc1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100715376 370281684 /nfs/dbraw/zinc/28/16/84/370281684.db2.gz NWIOKARDFZSSKM-UHFFFAOYSA-N 0 0 279.295 3.070 50 30 CGEARN CCCCCCCCOc1ccc(C2=[NH+]CCN2)c([O-])c1 ZINC000100684602 370281745 /nfs/dbraw/zinc/28/17/45/370281745.db2.gz PYEQZBAPTIFGPU-UHFFFAOYSA-N 0 0 290.407 3.481 50 30 CGEARN C/C(Cc1ccccc1OC(=O)c1ccccc1)=N\O ZINC000100896348 370284251 /nfs/dbraw/zinc/28/42/51/370284251.db2.gz OOOGJYDJAQZSQZ-SFQUDFHCSA-N 0 0 269.300 3.298 50 30 CGEARN O=C1c2ccccc2S/C1=C/NCc1ccncc1 ZINC000100981941 370286332 /nfs/dbraw/zinc/28/63/32/370286332.db2.gz MKDBUMUWDLCWHY-GXDHUFHOSA-N 0 0 268.341 3.001 50 30 CGEARN C#Cc1cccc(N(C(=O)CC2CCOCC2)C(C)C)c1 ZINC000117142413 370580194 /nfs/dbraw/zinc/58/01/94/370580194.db2.gz ZLJBGPXVLIVGOZ-UHFFFAOYSA-N 0 0 285.387 3.226 50 30 CGEARN O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1 ZINC000004088367 284298167 /nfs/dbraw/zinc/29/81/67/284298167.db2.gz KPUQHBBFRNSREV-UHFFFAOYSA-N 0 0 261.324 3.435 50 30 CGEARN Cc1ccc(C#N)c(NCC2([C@H](O)c3ccccc3)CC2)n1 ZINC000162059557 372369978 /nfs/dbraw/zinc/36/99/78/372369978.db2.gz VGGGHEYYXIUJFY-MRXNPFEDSA-N 0 0 293.370 3.187 50 30 CGEARN N#C[C@@H](COC(=O)c1cccc2cc[nH]c21)Cc1ccco1 ZINC000076912385 541912107 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/nfs/dbraw/zinc/31/11/18/170311118.db2.gz VWBDDDFNIXIPHY-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN Cc1ccc(-c2nnc(SC[C@H](C)C#N)n2C)cc1 ZINC000008312147 170330110 /nfs/dbraw/zinc/33/01/10/170330110.db2.gz MWPUPUWLPJWQRZ-LLVKDONJSA-N 0 0 272.377 3.042 50 30 CGEARN O=C1C=C(Nc2ccc(O)cc2)C[C@H](c2ccco2)C1 ZINC000008716812 170348768 /nfs/dbraw/zinc/34/87/68/170348768.db2.gz DYAOQMALCPPKAG-NSHDSACASA-N 0 0 269.300 3.428 50 30 CGEARN C[C@@H](C#N)Sc1nnc(Nc2ccc(F)cc2)s1 ZINC000009499744 170379125 /nfs/dbraw/zinc/37/91/25/170379125.db2.gz IKFUJIWPYODYKV-ZETCQYMHSA-N 0 0 280.353 3.425 50 30 CGEARN Cc1ccc(CCC(=O)Nc2ccccc2C#N)cc1 ZINC000013955113 170613125 /nfs/dbraw/zinc/61/31/25/170613125.db2.gz CTXNJDMQJXNWHB-UHFFFAOYSA-N 0 0 264.328 3.438 50 30 CGEARN C=CCn1cc(-c2nc3c[nH]n([C@@H](C)CCC)c-3n2)c(C)n1 ZINC000019144909 170753523 /nfs/dbraw/zinc/75/35/23/170753523.db2.gz MGKQHDDEFZWGLE-NSHDSACASA-N 0 0 298.394 3.478 50 30 CGEARN CC(N=Nc1cccc2cccnc21)c1ccc[nH]1 ZINC000020219053 171081893 /nfs/dbraw/zinc/08/18/93/171081893.db2.gz AYVPZCJGSHVNNA-WOJGMQOQSA-N 0 0 250.305 3.399 50 30 CGEARN C=CCOc1ncc2c(c1C#N)N(Cc1ccccc1)CC2 ZINC000020506623 171228832 /nfs/dbraw/zinc/22/88/32/171228832.db2.gz XVBCSHSQZMIKFA-UHFFFAOYSA-N 0 0 291.354 3.081 50 30 CGEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2n[nH]cc21 ZINC000020735092 171271463 /nfs/dbraw/zinc/27/14/63/171271463.db2.gz PBVJWUJRWWMIIQ-LLVKDONJSA-N 0 0 269.304 3.098 50 30 CGEARN CC(C)(C)c1ccc(-c2cc(C(=O)NCCC#N)no2)cc1 ZINC000022328340 171384969 /nfs/dbraw/zinc/38/49/69/171384969.db2.gz AZSKFONIAMHUCH-UHFFFAOYSA-N 0 0 297.358 3.283 50 30 CGEARN CC(C)c1nc(CC(=O)Nc2ccc(C#N)cc2)cs1 ZINC000031673556 171643212 /nfs/dbraw/zinc/64/32/12/171643212.db2.gz XEERXNAIRQWONF-UHFFFAOYSA-N 0 0 285.372 3.319 50 30 CGEARN C#CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 ZINC000032794880 171751196 /nfs/dbraw/zinc/75/11/96/171751196.db2.gz LKRJBFODJHEKDT-SFHVURJKSA-N 0 0 292.382 3.325 50 30 CGEARN N#Cc1cccc(/C=C/C(=O)Nc2ccc(Cl)cn2)c1 ZINC000033158737 171772627 /nfs/dbraw/zinc/77/26/27/171772627.db2.gz JHAAEZOBKJNXPL-QPJJXVBHSA-N 0 0 283.718 3.259 50 30 CGEARN C[C@@H]1CCC[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C1 ZINC000033175517 171772987 /nfs/dbraw/zinc/77/29/87/171772987.db2.gz XRHPIEUPRPPDRS-LKVBTMTGSA-N 0 0 268.360 3.266 50 30 CGEARN C=CCO[C@@]1(C=C)CCCN(C(=O)OC(C)(C)C)C1 ZINC000035287606 172106213 /nfs/dbraw/zinc/10/62/13/172106213.db2.gz ZRGCCFSHYNJSQV-HNNXBMFYSA-N 0 0 267.369 3.145 50 30 CGEARN O=C1C(c2ccccc2)=CS(=O)(=O)C=C1c1ccccc1 ZINC000039220724 174166221 /nfs/dbraw/zinc/16/62/21/174166221.db2.gz SXOYGFPBJHOIPY-UHFFFAOYSA-N 0 0 296.347 3.066 50 30 CGEARN C#Cc1cccc(NC(=O)c2cc(-c3ccco3)on2)c1 ZINC000039548545 174169487 /nfs/dbraw/zinc/16/94/87/174169487.db2.gz ZNVOBZFNXYXSRW-UHFFFAOYSA-N 0 0 278.267 3.168 50 30 CGEARN C=CCNC(=O)[C@@H](C)Oc1cccc(C(C)(C)C)c1 ZINC000039995767 174181503 /nfs/dbraw/zinc/18/15/03/174181503.db2.gz YLNNYCSTWNSYAZ-GFCCVEGCSA-N 0 0 261.365 3.054 50 30 CGEARN CC(C)(C)c1ccccc1NCC(=O)NC1(C#N)CCCC1 ZINC000040007932 174182401 /nfs/dbraw/zinc/18/24/01/174182401.db2.gz XGWYWEYFCUHMAJ-UHFFFAOYSA-N 0 0 299.418 3.349 50 30 CGEARN Cc1cccc(OCCCNc2ncccc2C#N)c1 ZINC000040012287 174182454 /nfs/dbraw/zinc/18/24/54/174182454.db2.gz RCSGMUGECJOTII-UHFFFAOYSA-N 0 0 267.332 3.143 50 30 CGEARN C[C@]1(C(=O)Nc2sccc2C#N)CC1(Cl)Cl ZINC000040024651 174183546 /nfs/dbraw/zinc/18/35/46/174183546.db2.gz LJVMOYBMRBPEEO-SECBINFHSA-N 0 0 275.160 3.142 50 30 CGEARN CC[C@](C)(C#N)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000040358312 174245802 /nfs/dbraw/zinc/24/58/02/174245802.db2.gz XTVUWUUARYOTSH-GFCCVEGCSA-N 0 0 270.254 3.127 50 30 CGEARN Cc1ccc([C@@H](C)NC(=O)Nc2cccc(C#N)c2)o1 ZINC000040526269 174314057 /nfs/dbraw/zinc/31/40/57/174314057.db2.gz WORREEDPHCQJBE-LLVKDONJSA-N 0 0 269.304 3.342 50 30 CGEARN C=CCOc1ccc(C(=O)N(C)Cc2ccccc2O)cc1 ZINC000042116895 174638426 /nfs/dbraw/zinc/63/84/26/174638426.db2.gz FMPOGRURPCWJGI-UHFFFAOYSA-N 0 0 297.354 3.229 50 30 CGEARN C=CCNC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1 ZINC000071892651 176291468 /nfs/dbraw/zinc/29/14/68/176291468.db2.gz CGHDYUADMQHNLW-UHFFFAOYSA-N 0 0 286.335 3.168 50 30 CGEARN N#Cc1c(Cl)nsc1NCCCOCc1ccco1 ZINC000071893868 176291754 /nfs/dbraw/zinc/29/17/54/176291754.db2.gz LIVYRUHQGZZGRG-UHFFFAOYSA-N 0 0 297.767 3.280 50 30 CGEARN Cc1[nH]c(-c2ccccc2)nc1C(=O)C=Cc1csnn1 ZINC000048345132 416449005 /nfs/dbraw/zinc/44/90/05/416449005.db2.gz RCJNAIIXNFHWMO-BQYQJAHWSA-N 0 0 296.355 3.133 50 30 CGEARN CO[C@H]1CCC[C@@H](CC(=O)Nc2ncc(C)o2)C1 ZINC000330166183 228054416 /nfs/dbraw/zinc/05/44/16/228054416.db2.gz XSFHHYAACQTBJO-MNOVXSKESA-N 0 0 252.314 3.166 50 30 CGEARN COc1ccc(CN[C@H](C#N)c2ccccc2)cc1OC ZINC000019987005 260115627 /nfs/dbraw/zinc/11/56/27/260115627.db2.gz JZCKOQILGWOAHE-OAHLLOKOSA-N 0 0 282.343 3.058 50 30 CGEARN C=CCNC(=O)Nc1cccc(C[S@](=O)C(C)(C)C)c1 ZINC000071909601 264260565 /nfs/dbraw/zinc/26/05/65/264260565.db2.gz PUJDLCYDLQVCPZ-HXUWFJFHSA-N 0 0 294.420 3.041 50 30 CGEARN C(N=Nc1nc2ccccc2[nH]1)=C1COc2ccccc2C1 ZINC000009290803 275389382 /nfs/dbraw/zinc/38/93/82/275389382.db2.gz ISIORDAWASXCTO-VCHYOVAHSA-N 0 0 290.326 3.437 50 30 CGEARN CC(=CC(C)C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004728593 275556321 /nfs/dbraw/zinc/55/63/21/275556321.db2.gz SSLSXQIXHWKSFL-UKTHLTGXSA-N 0 0 278.268 3.257 50 30 CGEARN C=CCC1(OC)CCN(c2ccc3cc[nH]c3n2)CC1 ZINC000072162631 275742489 /nfs/dbraw/zinc/74/24/89/275742489.db2.gz LFVRXHKTBWWBKP-UHFFFAOYSA-N 0 0 271.364 3.124 50 30 CGEARN CO/C(Cl)=N\Nc1ccc(Br)cc1 ZINC000004532390 277047137 /nfs/dbraw/zinc/04/71/37/277047137.db2.gz FTSGRMMMBFOZRH-WQLSENKSSA-N 0 0 263.522 3.017 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)cc1 ZINC000002130508 277868381 /nfs/dbraw/zinc/86/83/81/277868381.db2.gz NEYOBEMFVXSEFB-NVNXTCNLSA-N 0 0 282.295 3.325 50 30 biogenic CGEARN COc1cccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)c1 ZINC000011865202 278007135 /nfs/dbraw/zinc/00/71/35/278007135.db2.gz OKMAMNMKNSAGCW-DHDCSXOGSA-N 0 0 282.295 3.325 50 30 biogenic CGEARN CC(NCc1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000100319094 278162300 /nfs/dbraw/zinc/16/23/00/278162300.db2.gz MGODYPLPSKIVRV-UHFFFAOYSA-N 0 0 271.360 3.008 50 30 CGEARN Cc1nc(Br)c(C#N)c(C)c1Br ZINC000000065257 279065385 /nfs/dbraw/zinc/06/53/85/279065385.db2.gz VFCWEZUXDPKVTC-UHFFFAOYSA-N 0 0 289.958 3.095 50 30 CGEARN FC(F)(F)c1cccc(C#CI)c1 ZINC000098044484 279443464 /nfs/dbraw/zinc/44/34/64/279443464.db2.gz JLHUSBHAVCMWJF-UHFFFAOYSA-N 0 0 296.029 3.449 50 30 CGEARN Fc1nc(F)c(F)c(C#Cc2ccccc2)c1F ZINC000000251331 279474496 /nfs/dbraw/zinc/47/44/96/279474496.db2.gz YSBFDXVWEOTRHS-UHFFFAOYSA-N 0 0 251.182 3.038 50 30 CGEARN CC[C@@H](C)n1c(S[C@H](C)C#N)nc2ccccc2c1=O ZINC000003410481 280131271 /nfs/dbraw/zinc/13/12/71/280131271.db2.gz XQKDWOZTCSCTKC-GHMZBOCLSA-N 0 0 287.388 3.372 50 30 CGEARN C[C@H]1c2cccn2CCN1Cc1ccc(C#N)cc1F ZINC000072298448 280133880 /nfs/dbraw/zinc/13/38/80/280133880.db2.gz XEXAZOOZPIHQQV-LBPRGKRZSA-N 0 0 269.323 3.076 50 30 CGEARN Cc1c(C#N)c2ncnc(Cl)c2n1-c1ccccc1 ZINC000000478657 280201342 /nfs/dbraw/zinc/20/13/42/280201342.db2.gz ZTMOJHPCYVXYOW-UHFFFAOYSA-N 0 0 268.707 3.254 50 30 CGEARN Cc1c(C)n(-c2cccc3ncccc32)c(N)c1C#N ZINC000037352777 280223274 /nfs/dbraw/zinc/22/32/74/280223274.db2.gz FVEZTEJSPWABQD-UHFFFAOYSA-N 0 0 262.316 3.096 50 30 CGEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCc2ccccc2C1 ZINC000042109307 280258319 /nfs/dbraw/zinc/25/83/19/280258319.db2.gz JTLWSFXULUQLPQ-UHFFFAOYSA-N 0 0 293.326 3.338 50 30 CGEARN CCNC(=S)NN=C1CCC(C(C)(C)C)CC1 ZINC000008579788 280844859 /nfs/dbraw/zinc/84/48/59/280844859.db2.gz NNKCLDRIYYLWKG-UHFFFAOYSA-N 0 0 255.431 3.474 50 30 CGEARN Cc1nn(C)c(C)c1OCc1ccccc1C(C)(C)C#N ZINC000134215926 327487112 /nfs/dbraw/zinc/48/71/12/327487112.db2.gz MHAKZLIJFKXSCK-UHFFFAOYSA-N 0 0 283.375 3.417 50 30 CGEARN CN(C)c1ccc(C=Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000254796609 328757876 /nfs/dbraw/zinc/75/78/76/328757876.db2.gz AEPMBZVOGQXDDD-UHFFFAOYSA-N 0 0 269.304 3.411 50 30 CGEARN C[C@@H](C#N)CN(C)C(=O)c1cc2cc(Cl)ccc2o1 ZINC000057309006 329677167 /nfs/dbraw/zinc/67/71/67/329677167.db2.gz KXAKYPIMRATTFH-VIFPVBQESA-N 0 0 276.723 3.318 50 30 CGEARN N#CCSc1nc2ccccc2c(NCc2ccco2)n1 ZINC000002948652 336186489 /nfs/dbraw/zinc/18/64/89/336186489.db2.gz APQOPDXNSDGSBP-UHFFFAOYSA-N 0 0 296.355 3.451 50 30 CGEARN C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000002632376 533934059 /nfs/dbraw/zinc/93/40/59/533934059.db2.gz RRIVODIIEWOLND-LLVKDONJSA-N 0 0 284.290 3.103 50 30 CGEARN CCOc1cccc(C(=O)N[C@@H](C#N)c2ccsc2)c1 ZINC000069812813 521323958 /nfs/dbraw/zinc/32/39/58/521323958.db2.gz SXZUJVRMQLWCBB-AWEZNQCLSA-N 0 0 286.356 3.141 50 30 CGEARN COC(=O)c1ccc(/C=C2/Oc3ccccc3C2=O)cc1 ZINC000017221468 521932990 /nfs/dbraw/zinc/93/29/90/521932990.db2.gz YLCDLTYEVOEKRA-XNTDXEJSSA-N 0 0 280.279 3.089 50 30 CGEARN Cc1nc(C)c(CNC(=O)[C@H]2CCOc3ccccc32)o1 ZINC000329171653 534881473 /nfs/dbraw/zinc/88/14/73/534881473.db2.gz KQCQFUQFPLLGHO-ZDUSSCGKSA-N 0 0 286.331 3.314 50 30 CGEARN N#Cc1ccccc1COc1cccc(C(=O)NC2CC2)c1 ZINC000048369211 526737467 /nfs/dbraw/zinc/73/74/67/526737467.db2.gz CDDXMTYXOHJRSO-UHFFFAOYSA-N 0 0 292.338 3.029 50 30 CGEARN CCOc1cccc(/C=C\C(=O)c2cccnc2)c1OC ZINC000096766369 528628050 /nfs/dbraw/zinc/62/80/50/528628050.db2.gz LFJGDIACHPWRSB-KTKRTIGZSA-N 0 0 283.327 3.385 50 30 CGEARN C#CCNC(=O)c1sc2cc(F)ccc2c1Cl ZINC000083812650 566862515 /nfs/dbraw/zinc/86/25/15/566862515.db2.gz SBSUYGZEJVEVKR-UHFFFAOYSA-N 0 0 267.712 3.057 50 30 CGEARN C=CC[C@@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C ZINC000101195593 618149270 /nfs/dbraw/zinc/14/92/70/618149270.db2.gz VCULIYKURVBLCT-QFYYESIMSA-N 0 0 288.416 3.282 50 30 CGEARN COc1ccc2c(c1)CCC(C=Nc1cc(C)on1)C2=O ZINC000106461249 619249022 /nfs/dbraw/zinc/24/90/22/619249022.db2.gz QFBQNDDAVAKWTF-FMIVXFBMSA-N 0 0 284.315 3.117 50 30 CGEARN O=S(=O)(/N=C\c1ccc(Cl)cc1)c1ccccc1 ZINC000102935448 637677110 /nfs/dbraw/zinc/67/71/10/637677110.db2.gz KNKLYWJUNNBPSZ-GDNBJRDFSA-N 0 0 279.748 3.148 50 30 CGEARN N#Cc1ccc(/C=C\c2cccc([N+](=O)[O-])c2)nc1 ZINC000098007888 640890423 /nfs/dbraw/zinc/89/04/23/640890423.db2.gz IJQWHWMMMIVOMN-XQRVVYSFSA-N 0 0 251.245 3.032 50 30 CGEARN Cc1cccc(CON=Cc2ccccc2[N+](=O)[O-])c1 ZINC000254304453 640907896 /nfs/dbraw/zinc/90/78/96/640907896.db2.gz UXOAIYJEHVIWSS-UHFFFAOYSA-N 0 0 270.288 3.454 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3[nH]2)cc1 ZINC000016677295 641017043 /nfs/dbraw/zinc/01/70/43/641017043.db2.gz IROGOMIDCRCSSY-UHFFFAOYSA-N 0 0 279.347 3.075 50 30 CGEARN C#CCCC1(CCC(=O)N2C[C@@H](C)Oc3ccccc32)N=N1 ZINC000952880176 800686335 /nfs/dbraw/zinc/68/63/35/800686335.db2.gz DFQXFKHEUAJLMA-CYBMUJFWSA-N 0 0 297.358 3.156 50 30 CGEARN C#CCCC1(CCC(=O)NCc2ccc3occc3c2)N=N1 ZINC000952883172 800687018 /nfs/dbraw/zinc/68/70/18/800687018.db2.gz RPUAGGRKXMBMQK-UHFFFAOYSA-N 0 0 295.342 3.405 50 30 CGEARN C#CCCC1(CCC(=O)N2CC[C@H]2c2ccccc2)N=N1 ZINC000952883119 800687577 /nfs/dbraw/zinc/68/75/77/800687577.db2.gz QYLZIZQAIJNAHZ-HNNXBMFYSA-N 0 0 281.359 3.316 50 30 CGEARN C=C(C)COc1ccc(NC(=O)C[C@H]2CCCOC2)cc1 ZINC000952961716 800688338 /nfs/dbraw/zinc/68/83/38/800688338.db2.gz YHHPUKNUFFJYEV-CQSZACIVSA-N 0 0 289.375 3.397 50 30 CGEARN CC(C)c1ccc(C#N)c(N(C)CC[C@H]2CCCCO2)n1 ZINC001529173803 938071330 /nfs/dbraw/zinc/07/13/30/938071330.db2.gz PVXMZNQLHLZXKC-OAHLLOKOSA-N 0 0 287.407 3.472 50 30 CGEARN N#CCCN(Cc1ccco1)Cc1cccc(F)c1F ZINC000096448419 230375189 /nfs/dbraw/zinc/37/51/89/230375189.db2.gz JUBIUYXWMIPYAA-UHFFFAOYSA-N 0 0 276.286 3.474 50 30 CGEARN CN(C)/C=C/C(=O)c1ccc([S@@](=O)c2ccccc2)cc1 ZINC000004073668 230368465 /nfs/dbraw/zinc/36/84/65/230368465.db2.gz UWBIWRHHQPOMFM-JNCYCUAHSA-N 0 0 299.395 3.111 50 30 CGEARN Cc1c(C(=O)/N=C/N(C)C)sc(C#N)c1-c1ccccc1 ZINC000100256232 230391828 /nfs/dbraw/zinc/39/18/28/230391828.db2.gz YZZTULFMTCOHDQ-VCHYOVAHSA-N 0 0 297.383 3.325 50 30 CGEARN N#Cc1cccc(/C=C/c2ccc([N+](=O)[O-])cn2)c1 ZINC000095964519 185044726 /nfs/dbraw/zinc/04/47/26/185044726.db2.gz RMMFJIKYUZXEOT-SNAWJCMRSA-N 0 0 251.245 3.032 50 30 CGEARN N#CCN[C@@H](c1cccc(C(F)(F)F)c1)C1CC1 ZINC000095987514 185055925 /nfs/dbraw/zinc/05/59/25/185055925.db2.gz AUOHHYSIQAHPBN-GFCCVEGCSA-N 0 0 254.255 3.270 50 30 CGEARN Cc1cccc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000096920142 185129807 /nfs/dbraw/zinc/12/98/07/185129807.db2.gz LIMHBAKAXFTYOO-ALCCZGGFSA-N 0 0 293.322 3.222 50 30 CGEARN COc1ccc(C(=O)/C=C\c2cccc(C#N)c2)cc1 ZINC000096939551 185132936 /nfs/dbraw/zinc/13/29/36/185132936.db2.gz LKXGHOPEIJHFRX-YHYXMXQVSA-N 0 0 263.296 3.463 50 30 CGEARN Cc1ccsc1[C@H]1Nc2ccccc2C(=O)N1O ZINC000000374649 292830467 /nfs/dbraw/zinc/83/04/67/292830467.db2.gz VMHVKYKHUFJZBI-LBPRGKRZSA-N 0 0 260.318 3.012 50 30 CGEARN N#CCCN(Cc1ccco1)Cc1ccc(C#N)cc1 ZINC000096970449 185144389 /nfs/dbraw/zinc/14/43/89/185144389.db2.gz IAWRNGNTVBDNQI-UHFFFAOYSA-N 0 0 265.316 3.067 50 30 CGEARN Cc1ccc2[nH]c([C@@H]3CCCN([C@@H](C)CC#N)C3)nc2c1 ZINC000097032961 185155493 /nfs/dbraw/zinc/15/54/93/185155493.db2.gz HMFAPOWGFKHVKF-UONOGXRCSA-N 0 0 282.391 3.353 50 30 CGEARN N#Cc1ccc(N[C@H]2CCCOCC2)cc1Cl ZINC000086870342 260210484 /nfs/dbraw/zinc/21/04/84/260210484.db2.gz YORGSHJDUSVVKZ-NSHDSACASA-N 0 0 250.729 3.193 50 30 CGEARN NC1=C(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O ZINC000000548546 344855886 /nfs/dbraw/zinc/85/58/86/344855886.db2.gz JZZSNUIPBAVDRK-UHFFFAOYSA-N 0 0 283.714 3.089 50 30 CGEARN C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccco2)N[C@H]1c1ccco1 ZINC000015938403 344884995 /nfs/dbraw/zinc/88/49/95/344884995.db2.gz GFLSUBVTMBCASH-ANGCBRKESA-N 0 0 274.320 3.361 50 30 CGEARN C=CC[C@]1(C#N)C(=O)N(C(C)(C)C)[C@H]1c1ccccc1 ZINC000075260826 345498613 /nfs/dbraw/zinc/49/86/13/345498613.db2.gz NVAYUQSLDBVTOT-WMLDXEAASA-N 0 0 268.360 3.454 50 30 CGEARN N#CCC1(COC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 ZINC000076090962 345532986 /nfs/dbraw/zinc/53/29/86/345532986.db2.gz KFSSTWNQIIOADD-ZIAGYGMSSA-N 0 0 273.307 3.166 50 30 CGEARN N#Cc1cc(F)ccc1CO[C@@H]1CCCc2c[nH]nc21 ZINC000097166128 185553465 /nfs/dbraw/zinc/55/34/65/185553465.db2.gz XFMZATIFXSNYTE-CQSZACIVSA-N 0 0 271.295 3.015 50 30 CGEARN N#Cc1ccc(CNc2ccccc2-n2cccn2)c(F)c1 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/nfs/dbraw/zinc/39/88/52/277398852.db2.gz AAXKYGHMWDRPPR-WQLSENKSSA-N 0 0 282.295 3.060 50 30 CGEARN COc1cc(/C=C2\COc3ccccc3C2=O)ccc1O ZINC000013140783 277794954 /nfs/dbraw/zinc/79/49/54/277794954.db2.gz OPNJSGOXSMZPTM-XYOKQWHBSA-N 0 0 282.295 3.060 50 30 CGEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C ZINC000005482831 278077904 /nfs/dbraw/zinc/07/79/04/278077904.db2.gz YTIVRKCIJALBEN-NSHDSACASA-N 0 0 298.386 3.497 50 30 CGEARN O=C1Sc2ccccc2/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000004543016 280312844 /nfs/dbraw/zinc/31/28/44/280312844.db2.gz MTZOAFSRTLAIPJ-YFHOEESVSA-N 0 0 273.269 3.361 50 30 CGEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1ccccc1)O2 ZINC000011865197 280671730 /nfs/dbraw/zinc/67/17/30/280671730.db2.gz LRUIUQXCXBZLKW-ZROIWOOFSA-N 0 0 252.269 3.317 50 30 biogenic CGEARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C#N)cc1 ZINC000012753274 281018964 /nfs/dbraw/zinc/01/89/64/281018964.db2.gz AWNIXKWVBFMRBD-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN N#Cc1c(F)cccc1N1CCC[C@@H]1c1ccncc1 ZINC000270945339 303176069 /nfs/dbraw/zinc/17/60/69/303176069.db2.gz NLDSNNIRQIULOO-OAHLLOKOSA-N 0 0 267.307 3.434 50 30 CGEARN C#C[C@H](OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1 ZINC000089491299 330385535 /nfs/dbraw/zinc/38/55/35/330385535.db2.gz AONQUMCSMXPGRE-KRWDZBQOSA-N 0 0 294.354 3.058 50 30 CGEARN Cc1occc1S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000195568348 336056549 /nfs/dbraw/zinc/05/65/49/336056549.db2.gz UEJVIODMLQFWMO-SMDDNHRTSA-N 0 0 280.393 3.123 50 30 CGEARN C(#CCOCc1ccccc1)COCc1ccccc1 ZINC000033915402 518369241 /nfs/dbraw/zinc/36/92/41/518369241.db2.gz BRKJJOMTXGMIFB-UHFFFAOYSA-N 0 0 266.340 3.423 50 30 CGEARN C=CCC1=CC=CC(=C2N(C)c3ccccc3N2C)C1=O ZINC000334157253 518691010 /nfs/dbraw/zinc/69/10/10/518691010.db2.gz YETCJVWKVORJQS-UHFFFAOYSA-N 0 0 278.355 3.426 50 30 CGEARN C=CCN(c1nc(C)nc2oc(C)nc21)C1CCCC1 ZINC000055401990 518821771 /nfs/dbraw/zinc/82/17/71/518821771.db2.gz LCRCFLYQPXNCPY-UHFFFAOYSA-N 0 0 272.352 3.170 50 30 CGEARN CCCOc1cccc(C(=O)[C@H](C#N)c2ccccn2)c1 ZINC000049457615 520446208 /nfs/dbraw/zinc/44/62/08/520446208.db2.gz KETZBSMIDQXVRC-OAHLLOKOSA-N 0 0 280.327 3.360 50 30 CGEARN Cc1cccc(C(=N)NOC(=O)c2ccccc2Cl)c1 ZINC000013497521 534569761 /nfs/dbraw/zinc/56/97/61/534569761.db2.gz PBPHWAZHNJITCM-UHFFFAOYSA-N 0 0 288.734 3.126 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)Cc1ccccc1Cl ZINC000032796564 523294402 /nfs/dbraw/zinc/29/44/02/523294402.db2.gz LWJKOGVYGBIETK-UHFFFAOYSA-N 0 0 298.773 3.413 50 30 CGEARN Cc1cccc(C(=N)NOC(=O)c2ccc(C)cc2C)c1 ZINC000005014202 524149812 /nfs/dbraw/zinc/14/98/12/524149812.db2.gz YPYNLJUXVXZUEB-UHFFFAOYSA-N 0 0 282.343 3.089 50 30 CGEARN N#C[C@@H](NC(=O)C1=Cc2ccccc2OC1)C1CCCCC1 ZINC000072313194 526494703 /nfs/dbraw/zinc/49/47/03/526494703.db2.gz BYCUAMQSMAJLQL-MRXNPFEDSA-N 0 0 296.370 3.051 50 30 CGEARN OC1(C#CCN2CCCC[C@H]2c2cccnc2)CCCCC1 ZINC000055028039 527505148 /nfs/dbraw/zinc/50/51/48/527505148.db2.gz LAPSZKYJGURCAU-SFHVURJKSA-N 0 0 298.430 3.307 50 30 biogenic CGEARN CC(C)CCN(CCC#N)Cc1noc2c1CCCC2 ZINC000096443479 527716303 /nfs/dbraw/zinc/71/63/03/527716303.db2.gz VCWBMQTXYWSHDF-UHFFFAOYSA-N 0 0 275.396 3.315 50 30 CGEARN CCCCCCCC(=O)N1CCCC[C@@H]1c1nc[nH]n1 ZINC000179356754 528117834 /nfs/dbraw/zinc/11/78/34/528117834.db2.gz JXBAFBAWZPUSBN-CYBMUJFWSA-N 0 0 278.400 3.219 50 30 CGEARN CCCCN(/C=N/S(=O)(=O)c1ccccc1)CCCC ZINC000016667217 528296429 /nfs/dbraw/zinc/29/64/29/528296429.db2.gz RYOTXYPCVZBSTL-JQIJEIRASA-N 0 0 296.436 3.306 50 30 CGEARN CCSCC[C@H](C)N(C)C(=O)c1ccc(C#N)cc1 ZINC000096441225 529190749 /nfs/dbraw/zinc/19/07/49/529190749.db2.gz LSJCTPHLEXHQJD-LBPRGKRZSA-N 0 0 276.405 3.162 50 30 CGEARN CC(=NOc1cc(N)cc([N+](=O)[O-])c1)c1ccc(C)cc1 ZINC000254290946 570248977 /nfs/dbraw/zinc/24/89/77/570248977.db2.gz RODQXFOMPOIEBT-UHFFFAOYSA-N 0 0 285.303 3.288 50 30 CGEARN CC(C)c1ccccc1NC(=O)CCN1CCC[C@H](C#N)C1 ZINC000252505696 572556650 /nfs/dbraw/zinc/55/66/50/572556650.db2.gz VSVMQWHDDOPQCT-OAHLLOKOSA-N 0 0 299.418 3.374 50 30 CGEARN CC[C@@H]1C=CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000952969129 615551197 /nfs/dbraw/zinc/55/11/97/615551197.db2.gz SBXMIUTVBRFJBY-CYBMUJFWSA-N 0 0 275.417 3.021 50 30 CGEARN CC(=O)Nc1ccc(/C=C2/Cc3ccccc3C2=O)cc1 ZINC000078890708 617625452 /nfs/dbraw/zinc/62/54/52/617625452.db2.gz YFORMSPFIFEZKJ-GDNBJRDFSA-N 0 0 277.323 3.467 50 30 CGEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 ZINC000051123479 618208282 /nfs/dbraw/zinc/20/82/82/618208282.db2.gz FPDSORYKBFSUHS-HJWRWDBZSA-N 0 0 293.282 3.367 50 30 CGEARN CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OC ZINC000000368208 619263654 /nfs/dbraw/zinc/26/36/54/619263654.db2.gz BGWWDEUQDGBLLU-YHYXMXQVSA-N 0 0 295.722 3.063 50 30 CGEARN CC(=NNC(=S)Nc1ccc(C)cc1C)c1ccccn1 ZINC000254377957 619397360 /nfs/dbraw/zinc/39/73/60/619397360.db2.gz LYTRFZIBZANWIA-UHFFFAOYSA-N 0 0 298.415 3.409 50 30 CGEARN CC1=Nc2ccccc2C1=[NH+][N-]c1ccc2c(c1)OCO2 ZINC000254518683 619397393 /nfs/dbraw/zinc/39/73/93/619397393.db2.gz CNCCURNBQMTNSX-UHFFFAOYSA-N 0 0 279.299 3.338 50 30 CGEARN COc1cccc(/C=C\C(=O)c2ccc(O)cc2)c1 ZINC000034953955 620074597 /nfs/dbraw/zinc/07/45/97/620074597.db2.gz IMYMKKNFZSJOQW-YHYXMXQVSA-N 0 0 254.285 3.297 50 30 CGEARN Cc1ccnc(NC=C(Cl)C(=O)C(F)(F)F)c1 ZINC000103444383 637975530 /nfs/dbraw/zinc/97/55/30/637975530.db2.gz ONXDLNOHBZJADB-FNORWQNLSA-N 0 0 264.634 3.014 50 30 CGEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000254386932 640909267 /nfs/dbraw/zinc/90/92/67/640909267.db2.gz KGGHGSVSHTYJMV-UHFFFAOYSA-N 0 0 299.286 3.160 50 30 CGEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1O ZINC000254555557 640912715 /nfs/dbraw/zinc/91/27/15/640912715.db2.gz YGYUCPKKRGUHKY-UHFFFAOYSA-N 0 0 299.355 3.457 50 30 CGEARN COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254593997 640913054 /nfs/dbraw/zinc/91/30/54/640913054.db2.gz ROKNZPCBVFSNMB-UHFFFAOYSA-N 0 0 285.303 3.440 50 30 CGEARN Cc1cc(=NN=Cc2ccc([N+](=O)[O-])o2)[nH]c2ccccc12 ZINC000254701488 640913599 /nfs/dbraw/zinc/91/35/99/640913599.db2.gz NNWFDORZRKRZBL-UHFFFAOYSA-N 0 0 296.286 3.490 50 30 CGEARN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccccc1O ZINC000254628884 640913729 /nfs/dbraw/zinc/91/37/29/640913729.db2.gz LDCXXHWSEKXUOB-UHFFFAOYSA-N 0 0 271.276 3.137 50 30 CGEARN C=CCN(Cc1ccccc1C)C(=O)N[C@H](C)CC ZINC000952960941 800688285 /nfs/dbraw/zinc/68/82/85/800688285.db2.gz OEGVLYJUMUKMDZ-CQSZACIVSA-N 0 0 260.381 3.491 50 30 CGEARN C[C@H](Nc1cccc(C#N)c1)c1ccc([S@@](C)=O)cc1 ZINC000584908578 928165941 /nfs/dbraw/zinc/16/59/41/928165941.db2.gz HJFSRADYSDMNLE-FKIZINRSSA-N 0 0 284.384 3.469 50 30 CGEARN O=C(/C=C/c1cn(-c2ccccc2)nn1)c1ccccc1 ZINC000004265268 230368796 /nfs/dbraw/zinc/36/87/96/230368796.db2.gz QMLDAMFADOICFO-VAWYXSNFSA-N 0 0 275.311 3.163 50 30 CGEARN COc1ccc(/C=N/c2ccc(NC(C)=O)cc2)cc1OC ZINC000017747919 230371830 /nfs/dbraw/zinc/37/18/30/230371830.db2.gz LHALCMHYEXIZLF-WOJGMQOQSA-N 0 0 298.342 3.413 50 30 CGEARN COCCCN(C)[C@H](C#N)c1c(F)cccc1Cl ZINC000096443296 230374038 /nfs/dbraw/zinc/37/40/38/230374038.db2.gz INSMTWXMCSRVEH-GFCCVEGCSA-N 0 0 270.735 3.012 50 30 CGEARN N#Cc1ccc(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000097986601 230388873 /nfs/dbraw/zinc/38/88/73/230388873.db2.gz HOCHBMOECLZTRQ-YHYXMXQVSA-N 0 0 293.282 3.118 50 30 CGEARN COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004064699 230368356 /nfs/dbraw/zinc/36/83/56/230368356.db2.gz GNHTYPGZSATHLQ-XNTDXEJSSA-N 0 0 271.276 3.049 50 30 CGEARN COc1cc(C#N)ccc1CS[C@H](C)c1nc(C)no1 ZINC000095980748 185052850 /nfs/dbraw/zinc/05/28/50/185052850.db2.gz BUIUISSDALXFSQ-SECBINFHSA-N 0 0 289.360 3.253 50 30 CGEARN CC(=O)Nc1cccc(C(=O)/C=C\c2ccc(O)cc2)c1 ZINC000096766871 185112279 /nfs/dbraw/zinc/11/22/79/185112279.db2.gz JCQOCMUNXZEJCC-YFHOEESVSA-N 0 0 281.311 3.247 50 30 CGEARN Cc1ccc(O)c(C=Nc2ccc3n[nH]cc3c2)c1 ZINC000096901046 185127226 /nfs/dbraw/zinc/12/72/26/185127226.db2.gz PLLHHFLQNCPMER-LZYBPNLTSA-N 0 0 251.289 3.328 50 30 CGEARN N#Cc1ccccc1/C=C\C(=O)N1CCc2sccc2C1 ZINC000096940845 185133633 /nfs/dbraw/zinc/13/36/33/185133633.db2.gz KFHVFLKZUGHQKT-WAYWQWQTSA-N 0 0 294.379 3.218 50 30 CGEARN CNC(=O)c1ccc(/C=C\C(=O)c2cccc(C)c2)cc1 ZINC000096997909 185150066 /nfs/dbraw/zinc/15/00/66/185150066.db2.gz ILMLHVVCXZNLJT-FLIBITNWSA-N 0 0 279.339 3.251 50 30 CGEARN C[C@@H](NCC#N)c1ccc(Oc2cccnc2)c(F)c1 ZINC000097033531 185156494 /nfs/dbraw/zinc/15/64/94/185156494.db2.gz AGAYACHGGWLOLE-LLVKDONJSA-N 0 0 271.295 3.187 50 30 CGEARN C#CCOc1ccc([C@@H](C)Nc2c(C)nn(C)c2C)cc1 ZINC000097045695 185513223 /nfs/dbraw/zinc/51/32/23/185513223.db2.gz POVBNVJUUFKGLP-GFCCVEGCSA-N 0 0 283.375 3.222 50 30 CGEARN COc1ccc(/C=C2/COc3c(C)cccc3C2=O)cc1O ZINC000063279347 345244671 /nfs/dbraw/zinc/24/46/71/345244671.db2.gz OVTYVAMPDQEQOZ-JYRVWZFOSA-N 0 0 296.322 3.368 50 30 CGEARN N#CCN(Cc1ccc(Cl)nc1)c1ccccc1 ZINC000072584524 345413829 /nfs/dbraw/zinc/41/38/29/345413829.db2.gz DIYZZTZXGZDDLK-UHFFFAOYSA-N 0 0 257.724 3.265 50 30 CGEARN CC(C)n1cc2c(n1)[C@H](Nc1ncccc1C#N)CCC2 ZINC000096002449 345901349 /nfs/dbraw/zinc/90/13/49/345901349.db2.gz MYQFUFCDIAGDBG-CQSZACIVSA-N 0 0 281.363 3.220 50 30 CGEARN c1cc(C[C@@H]2CO2)ccc1Cc1ccc(C[C@@H]2CO2)cc1 ZINC000137520568 346094633 /nfs/dbraw/zinc/09/46/33/346094633.db2.gz ATCOEVAUHQFCNN-RTBURBONSA-N 0 0 280.367 3.160 50 30 CGEARN N#CCc1ccccc1/C=C1/OC(=O)c2ccccc21 ZINC000144662511 346118423 /nfs/dbraw/zinc/11/84/23/346118423.db2.gz VWYNXKIVDXQRHJ-LFIBNONCSA-N 0 0 261.280 3.421 50 30 CGEARN COc1c(F)cc(-c2ccc(C#N)cc2)cc1C=O ZINC000147069098 346124837 /nfs/dbraw/zinc/12/48/37/346124837.db2.gz OQKAIGPJWJXSKE-UHFFFAOYSA-N 0 0 255.248 3.185 50 30 CGEARN C[C@H](c1ccccc1Cl)[S@](=O)CCCC#N ZINC000195567902 346273805 /nfs/dbraw/zinc/27/38/05/346273805.db2.gz PIQNVECNLFRPRF-QLJPJBMISA-N 0 0 255.770 3.453 50 30 CGEARN CN(Cc1ccccc1)C(=O)C1(C#N)CCCCC1 ZINC000044385025 282575020 /nfs/dbraw/zinc/57/50/20/282575020.db2.gz HHMYOMVHWNRHMH-UHFFFAOYSA-N 0 0 256.349 3.119 50 30 CGEARN C[C@@]1(C#N)CCCN(C/C=C/c2ccc(F)cc2)C1 ZINC000612406763 348517439 /nfs/dbraw/zinc/51/74/39/348517439.db2.gz SRZBFVXMNJYOKU-ICTCPBKTSA-N 0 0 258.340 3.465 50 30 CGEARN CN(C)c1cccc([C@H]2CCCN2C[C@@H](C#N)CCC#N)c1 ZINC000107145039 186160698 /nfs/dbraw/zinc/16/06/98/186160698.db2.gz BCQPAFRDZHJZTD-CRAIPNDOSA-N 0 0 296.418 3.333 50 30 CGEARN C=CCN(Cc1cn(C)nc1CC)c1ccccc1 ZINC000170607003 188675791 /nfs/dbraw/zinc/67/57/91/188675791.db2.gz OAMQUNWJRPXGJO-UHFFFAOYSA-N 0 0 255.365 3.175 50 30 CGEARN C[C@]1(c2ccccc2)CCCN(C(=O)c2c[nH]c(C#N)c2)C1 ZINC000181295818 189293218 /nfs/dbraw/zinc/29/32/18/189293218.db2.gz HZLAGYGSMBHOEB-SFHVURJKSA-N 0 0 293.370 3.080 50 30 CGEARN N#Cc1cccc(CNc2nnc(CC3CCCC3)o2)c1 ZINC000181972406 189311563 /nfs/dbraw/zinc/31/15/63/189311563.db2.gz HGPINAOORSCWAJ-UHFFFAOYSA-N 0 0 282.347 3.286 50 30 CGEARN C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1 ZINC000000205131 368315305 /nfs/dbraw/zinc/31/53/05/368315305.db2.gz WIVWICYGVNXNIH-UHFFFAOYSA-N 0 0 290.417 3.062 50 30 CGEARN C=CCN1C(=O)c2ccccc2[C@]1(O)c1ccc(Cl)cc1 ZINC000000209041 368316017 /nfs/dbraw/zinc/31/60/17/368316017.db2.gz MOORMDIGKYUYEZ-QGZVFWFLSA-N 0 0 299.757 3.175 50 30 CGEARN N#Cc1c(N)nnc(-c2ccccc2)c1-c1ccccc1 ZINC000000150147 368303706 /nfs/dbraw/zinc/30/37/06/368303706.db2.gz BBKWQZHLENJDMJ-UHFFFAOYSA-N 0 0 272.311 3.264 50 30 CGEARN N#Cc1cccc(COc2ccc([N+](=O)[O-])cc2)c1 ZINC000000166052 368307122 /nfs/dbraw/zinc/30/71/22/368307122.db2.gz QJBISNRYINPLCZ-UHFFFAOYSA-N 0 0 254.245 3.045 50 30 CGEARN CC1(C)CC(=O)C(=CNc2cccc(F)c2)C(=O)C1 ZINC000000290977 368334570 /nfs/dbraw/zinc/33/45/70/368334570.db2.gz CDDAKNBVAWBDOM-UHFFFAOYSA-N 0 0 261.296 3.080 50 30 CGEARN CC(=O)c1ccc(N=Cc2ccc3c(c2)OCO3)cc1 ZINC000000296239 368334663 /nfs/dbraw/zinc/33/46/63/368334663.db2.gz BMLAWJWUQFVMJJ-RQZCQDPDSA-N 0 0 267.284 3.369 50 30 CGEARN NC(=S)N/N=C/c1c2ccccc2[nH]c1-c1ccccc1 ZINC000000318008 368340727 /nfs/dbraw/zinc/34/07/27/368340727.db2.gz OSWGAKQYXBIYRJ-VCHYOVAHSA-N 0 0 294.383 3.002 50 30 CGEARN N#C[C@@H]1C(=O)NC(c2cccs2)=C[C@H]1c1ccccc1 ZINC000000358175 368346833 /nfs/dbraw/zinc/34/68/33/368346833.db2.gz LDAXQXGXEFYYAV-STQMWFEESA-N 0 0 280.352 3.142 50 30 CGEARN O[C@@]1(C#Cc2ccccc2)c2ccccc2-c2ncccc21 ZINC000000975234 368399185 /nfs/dbraw/zinc/39/91/85/368399185.db2.gz WYCCHIOXHACMCQ-FQEVSTJZSA-N 0 0 283.330 3.350 50 30 CGEARN COc1ccc(N[C@H](C#N)c2ccc(OC)cc2)cc1 ZINC000000479556 368376578 /nfs/dbraw/zinc/37/65/78/368376578.db2.gz IUJLETQHHUEXBW-MRXNPFEDSA-N 0 0 268.316 3.381 50 30 CGEARN Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1C ZINC000000564154 368388157 /nfs/dbraw/zinc/38/81/57/368388157.db2.gz JSRGDNLFPMRHCR-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN O=C1CCCC2=C1C(c1cccnc1)C1=C(CCCC1=O)O2 ZINC000001009623 368400092 /nfs/dbraw/zinc/40/00/92/368400092.db2.gz UCBWHTMLGCCFCV-UHFFFAOYSA-N 0 0 295.338 3.210 50 30 CGEARN CCC1CC(=O)C(=CNc2cccc3cccnc32)C(=O)C1 ZINC000002543370 368463409 /nfs/dbraw/zinc/46/34/09/368463409.db2.gz DEPDUWUGZNNJJO-UHFFFAOYSA-N 0 0 294.354 3.489 50 30 CGEARN CCCCCCCCCCCOS(C)(=O)=O ZINC000002568367 368464879 /nfs/dbraw/zinc/46/48/79/368464879.db2.gz ITZQFSJTICWLHR-UHFFFAOYSA-N 0 0 250.404 3.493 50 30 CGEARN CSC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000002561338 368465217 /nfs/dbraw/zinc/46/52/17/368465217.db2.gz UQJXXWHAJKRDKY-UHFFFAOYSA-N 0 0 290.385 3.165 50 30 CGEARN Cc1cc(C(=O)CC#N)c(C)n1CCc1ccccc1 ZINC000003334974 368503268 /nfs/dbraw/zinc/50/32/68/368503268.db2.gz DTDJIHQSCUEWAH-UHFFFAOYSA-N 0 0 266.344 3.444 50 30 CGEARN N#Cc1ccc(C(=O)NC2CCCCCCC2)cc1 ZINC000003222439 368497167 /nfs/dbraw/zinc/49/71/67/368497167.db2.gz DCZBMAHKCLFHOR-UHFFFAOYSA-N 0 0 256.349 3.401 50 30 CGEARN Cn1cccc1C=NN=c1[nH]c2ccccc2s1 ZINC000003909640 368524440 /nfs/dbraw/zinc/52/44/40/368524440.db2.gz PLLAPWBRONBRSU-NTEUORMPSA-N 0 0 256.334 3.081 50 30 CGEARN Cc1cc(C)c(C(=O)C=Cc2ccccc2F)c(=O)[nH]1 ZINC000003997078 368525498 /nfs/dbraw/zinc/52/54/98/368525498.db2.gz ZIVPCFVXQYRFRI-BQYQJAHWSA-N 0 0 271.291 3.027 50 30 CGEARN N#Cc1ccccc1CSc1nncn1-c1ccccc1 ZINC000003543871 368511925 /nfs/dbraw/zinc/51/19/25/368511925.db2.gz ZBVQOWJWPCESIJ-UHFFFAOYSA-N 0 0 292.367 3.431 50 30 CGEARN N#Cc1ccccc1COC(=O)c1ccc2ccccc2n1 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/nfs/dbraw/zinc/67/63/64/368676364.db2.gz IMCDWPMGXPGTPU-CMDGGOBGSA-N 0 0 263.296 3.463 50 30 CGEARN C[C@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N ZINC000123449770 370912042 /nfs/dbraw/zinc/91/20/42/370912042.db2.gz GWGBSKZHPKJGTO-HWPZZCPQSA-N 0 0 255.770 3.453 50 30 CGEARN CN(CCC(=O)Nc1ccccc1C#N)c1ccccc1 ZINC000019846726 368773087 /nfs/dbraw/zinc/77/30/87/368773087.db2.gz IJEWLCAOZDLYNR-UHFFFAOYSA-N 0 0 279.343 3.023 50 30 CGEARN N#Cc1ccccc1CSc1ncc2ccccn21 ZINC000019122212 368744625 /nfs/dbraw/zinc/74/46/25/368744625.db2.gz BMEMUAKMKPXNLI-UHFFFAOYSA-N 0 0 265.341 3.498 50 30 CGEARN CC[C@@H](C)NC(=O)Nc1sc(C)c(C)c1C#N ZINC000024565818 368831811 /nfs/dbraw/zinc/83/18/11/368831811.db2.gz JTKAPEKZYIZJIA-SSDOTTSWSA-N 0 0 251.355 3.157 50 30 CGEARN N#CCOc1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000024689552 368834471 /nfs/dbraw/zinc/83/44/71/368834471.db2.gz YWUHBGAMFUTTSZ-UHFFFAOYSA-N 0 0 267.288 3.233 50 30 CGEARN C=C(Cl)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 ZINC000028082018 368881266 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/nfs/dbraw/zinc/34/16/05/296341605.db2.gz RAVFWIXHMXTJQU-FOCLMDBBSA-N 0 0 268.341 3.454 50 30 CGEARN CCCCCCC[C@H]1C[C@@H](CSc2nc[nH]n2)OC1=O ZINC000002484362 260009453 /nfs/dbraw/zinc/00/94/53/260009453.db2.gz CKJSNISMHJMZGU-RYUDHWBXSA-N 0 0 297.424 3.189 50 30 CGEARN C=CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001191684 169691422 /nfs/dbraw/zinc/69/14/22/169691422.db2.gz MJQHIBZNVUIMNK-CLFYSBASSA-N 0 0 267.400 3.135 50 30 CGEARN N#Cc1ccc(C(=O)N[C@H](C#N)c2ccccc2Cl)cc1 ZINC000095396724 184966003 /nfs/dbraw/zinc/96/60/03/184966003.db2.gz BCYYSFHRNPPZIP-OAHLLOKOSA-N 0 0 295.729 3.206 50 30 CGEARN COc1ccc([C@H](C#N)Nc2ccccc2OC)cc1 ZINC000000531053 391911116 /nfs/dbraw/zinc/91/11/16/391911116.db2.gz FGABQOBKYNDIFH-HNNXBMFYSA-N 0 0 268.316 3.381 50 30 CGEARN C#CC1(NC(=O)Nc2ccc(F)cc2)CCCCC1 ZINC000004108925 391919273 /nfs/dbraw/zinc/91/92/73/391919273.db2.gz ZZOUNIGGXHXBIR-UHFFFAOYSA-N 0 0 260.312 3.283 50 30 CGEARN C=CCNC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 ZINC000022464994 391946104 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397649208 /nfs/dbraw/zinc/64/92/08/397649208.db2.gz IWVYAKBTNFPMBA-ZDUSSCGKSA-N 0 0 272.348 3.079 50 30 CGEARN C[C@H]1OCC[C@H]1SCc1ccc(F)c(C#N)c1 ZINC000095974121 287123737 /nfs/dbraw/zinc/12/37/37/287123737.db2.gz PYAKJISGIQYFTN-NOZJJQNGSA-N 0 0 251.326 3.108 50 30 CGEARN C=C(C)Cn1c(SCCC)nc2ccccc2c1=O ZINC000002315516 169785571 /nfs/dbraw/zinc/78/55/71/169785571.db2.gz OLQWEVVRIQQZES-UHFFFAOYSA-N 0 0 274.389 3.475 50 30 CGEARN N#Cc1ccc(NC(=O)/C=C/c2cccs2)cc1 ZINC000003273417 169874679 /nfs/dbraw/zinc/87/46/79/169874679.db2.gz ZRXCKJQNGQUPHX-BQYQJAHWSA-N 0 0 254.314 3.272 50 30 CGEARN CCc1ccc(Nc2nnc(SCC#N)s2)cc1 ZINC000003461433 169889787 /nfs/dbraw/zinc/88/97/87/169889787.db2.gz OBVZKIXVHCINNO-UHFFFAOYSA-N 0 0 276.390 3.460 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccco2)c(OC)c1 ZINC000003997952 169927768 /nfs/dbraw/zinc/92/77/68/169927768.db2.gz JYJTZRMEDZDUQB-SOFGYWHQSA-N 0 0 258.273 3.193 50 30 CGEARN CC(=CN=Nc1ccc([N+](=O)[O-])cn1)Cc1ccco1 ZINC000004739275 170008531 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/nfs/dbraw/zinc/05/58/95/170055895.db2.gz VRUCBZAVCQBHGW-UHFFFAOYSA-N 0 0 255.248 3.054 50 30 CGEARN N#Cc1cccc(C(=O)OCc2ccc(F)cc2)c1 ZINC000005013769 170055907 /nfs/dbraw/zinc/05/59/07/170055907.db2.gz YGLKYRNIWMYKGD-UHFFFAOYSA-N 0 0 255.248 3.054 50 30 CGEARN CN(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 ZINC000005024189 170057268 /nfs/dbraw/zinc/05/72/68/170057268.db2.gz BJWWWAZDCHGYTO-LFYBBSHMSA-N 0 0 266.344 3.231 50 30 CGEARN COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1 ZINC000005128098 170068689 /nfs/dbraw/zinc/06/86/89/170068689.db2.gz IMYMKKNFZSJOQW-BJMVGYQFSA-N 0 0 254.285 3.297 50 30 CGEARN C=CCOc1cc(OC)cc2c1C(=O)c1ccccc1C2=O ZINC000005248859 170079163 /nfs/dbraw/zinc/07/91/63/170079163.db2.gz QJZBPBFONGNNPH-UHFFFAOYSA-N 0 0 294.306 3.035 50 30 CGEARN COCCCNc1oc(/C=C/c2ccccc2)nc1C#N ZINC000005278185 170082135 /nfs/dbraw/zinc/08/21/35/170082135.db2.gz FZMYIFZPRCROKS-CMDGGOBGSA-N 0 0 283.331 3.165 50 30 CGEARN C=CCNC(=S)Nc1cccc(C(F)(F)F)c1 ZINC000005420914 170097185 /nfs/dbraw/zinc/09/71/85/170097185.db2.gz GERKUUFIHDIPNL-UHFFFAOYSA-N 0 0 260.284 3.178 50 30 CGEARN C=CCNc1nc(-c2cccnc2)nc2ccccc21 ZINC000005517691 170107317 /nfs/dbraw/zinc/10/73/17/170107317.db2.gz NRAAGUWKBCBVNK-UHFFFAOYSA-N 0 0 262.316 3.290 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 ZINC000005702569 170130860 /nfs/dbraw/zinc/13/08/60/170130860.db2.gz GOUCRJVBLURJIE-UHFFFAOYSA-N 0 0 257.224 3.349 50 30 CGEARN Cc1ccc(C(=O)COc2ccc(C#N)cc2)cc1[N+](=O)[O-] ZINC000005868239 170148514 /nfs/dbraw/zinc/14/85/14/170148514.db2.gz DDVQTYFLSLRTQN-UHFFFAOYSA-N 0 0 296.282 3.037 50 30 CGEARN Cc1ccc(NC(=O)COc2ccc(C#N)cc2)c(F)c1 ZINC000005868179 170148663 /nfs/dbraw/zinc/14/86/63/170148663.db2.gz WTSUFWANIHXNJI-UHFFFAOYSA-N 0 0 284.290 3.023 50 30 CGEARN CCn1cc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cn1 ZINC000006490272 170206066 /nfs/dbraw/zinc/20/60/66/170206066.db2.gz SBAKXKZZJMAXAW-FPYGCLRLSA-N 0 0 292.285 3.401 50 30 CGEARN CCC(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000006701264 170229485 /nfs/dbraw/zinc/22/94/85/170229485.db2.gz ITNAWVGCNFRYIH-UHFFFAOYSA-N 0 0 293.326 3.159 50 30 CGEARN C=CCNC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000006747551 170239923 /nfs/dbraw/zinc/23/99/23/170239923.db2.gz HVHAGVQZKSHIGE-AWEZNQCLSA-N 0 0 281.355 3.423 50 30 CGEARN COc1ccc(CNc2cccc(F)c2C#N)cc1OC ZINC000006786586 170243332 /nfs/dbraw/zinc/24/33/32/170243332.db2.gz JRKLAWZNTDFRQT-UHFFFAOYSA-N 0 0 286.306 3.327 50 30 CGEARN Cc1ccc(NN=C2c3ccccc3NC2=O)cc1Cl ZINC000006815210 170246023 /nfs/dbraw/zinc/24/60/23/170246023.db2.gz DBAGFRHSBXXSAX-UHFFFAOYSA-N 0 0 285.734 3.417 50 30 CGEARN C=CCN(CC=C)C(=S)NC(=O)c1ccc(Cl)cc1 ZINC000006855724 170249787 /nfs/dbraw/zinc/24/97/87/170249787.db2.gz DIJDMUMLXJQNRI-UHFFFAOYSA-N 0 0 294.807 3.029 50 30 CGEARN CSc1ccc(CN=Nc2oc(C)nc2C#N)cc1 ZINC000006861414 170250525 /nfs/dbraw/zinc/25/05/25/170250525.db2.gz FLQIVLUTPGWAQP-OVCLIPMQSA-N 0 0 272.333 3.023 50 30 CGEARN N#Cc1ccccc1OCc1nc2ccccc2o1 ZINC000006879138 170252257 /nfs/dbraw/zinc/25/22/57/170252257.db2.gz NOFPYRWMTWLLEB-UHFFFAOYSA-N 0 0 250.257 3.278 50 30 CGEARN COC(=O)C[C@H](c1ccc(C#N)cc1)n1c(C)ccc1C ZINC000006924005 170255917 /nfs/dbraw/zinc/25/59/17/170255917.db2.gz CTZRSGIAWZSOSQ-MRXNPFEDSA-N 0 0 282.343 3.129 50 30 CGEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000007402486 170282702 /nfs/dbraw/zinc/28/27/02/170282702.db2.gz PJOZGNDNBYTROW-UHFFFAOYSA-N 0 0 292.747 3.012 50 30 CGEARN COc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000008125603 170319999 /nfs/dbraw/zinc/31/99/99/170319999.db2.gz GFIBXMPJJVKBSB-IZZDOVSWSA-N 0 0 292.338 3.413 50 30 CGEARN CCNc1oc(/C=C/c2ccccc2OC)nc1C#N ZINC000008227391 170325868 /nfs/dbraw/zinc/32/58/68/170325868.db2.gz OUBQDRMDHNNEMX-CMDGGOBGSA-N 0 0 269.304 3.157 50 30 CGEARN N#CCOc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000009053732 170362444 /nfs/dbraw/zinc/36/24/44/170362444.db2.gz ILCFVHWRHSWIPK-SXGWCWSVSA-N 0 0 295.269 3.344 50 30 CGEARN COC(=O)[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000009355853 170373586 /nfs/dbraw/zinc/37/35/86/170373586.db2.gz PZYQNNPFRWEICW-CVEARBPZSA-N 0 0 265.312 3.251 50 30 CGEARN CCCn1c(SCC#N)nc2cc(Cl)ccc2c1=O ZINC000009398911 170375794 /nfs/dbraw/zinc/37/57/94/170375794.db2.gz ULPGEYCXXQOHAJ-UHFFFAOYSA-N 0 0 293.779 3.076 50 30 CGEARN CCNc1nc(S[C@@H](C)C#N)nc2ccccc21 ZINC000009390176 170376081 /nfs/dbraw/zinc/37/60/81/170376081.db2.gz IBPMLICUHGPOOW-VIFPVBQESA-N 0 0 258.350 3.066 50 30 CGEARN N#Cc1cccc(NC(=O)/C=C/c2ccccc2C#N)c1 ZINC000009690802 170384245 /nfs/dbraw/zinc/38/42/45/170384245.db2.gz LJRMIPHKBINCKT-CMDGGOBGSA-N 0 0 273.295 3.082 50 30 CGEARN CN(C(=O)c1ccc(C#N)cc1)[C@@H]1CCc2ccccc21 ZINC000012983403 170525709 /nfs/dbraw/zinc/52/57/09/170525709.db2.gz LUOMAAMUYNHQKY-QGZVFWFLSA-N 0 0 276.339 3.318 50 30 CGEARN Cc1cc(C)c(C#N)c(Sc2ncccc2[N+](=O)[O-])n1 ZINC000013575711 170564474 /nfs/dbraw/zinc/56/44/74/170564474.db2.gz JOKJGJAXWULYCM-UHFFFAOYSA-N 0 0 286.316 3.025 50 30 CGEARN C=CCn1c2ccc(NC(=O)CC(C)C)cc2sc1=O ZINC000015865074 170680697 /nfs/dbraw/zinc/68/06/97/170680697.db2.gz REKONROFFPWZFU-UHFFFAOYSA-N 0 0 290.388 3.234 50 30 CGEARN C=CCNC(=O)[C@@H](C)Nc1ccc(C(C)(C)C)cc1 ZINC000020313615 171145471 /nfs/dbraw/zinc/14/54/71/171145471.db2.gz RZDOHDQXDQSMBE-GFCCVEGCSA-N 0 0 260.381 3.087 50 30 CGEARN N#Cc1sccc1-c1ccccc1CN1CCOCC1 ZINC000020668306 171269453 /nfs/dbraw/zinc/26/94/53/171269453.db2.gz SSJWHQNYZPXOBS-UHFFFAOYSA-N 0 0 284.384 3.119 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1 ZINC000022408417 171387181 /nfs/dbraw/zinc/38/71/81/171387181.db2.gz SDESQDXAADQNSJ-VAWYXSNFSA-N 0 0 283.352 3.081 50 30 CGEARN N#CCOc1ccc(NC(=O)CCc2ccccc2)cc1 ZINC000023150579 171414721 /nfs/dbraw/zinc/41/47/21/171414721.db2.gz CZMWJTZUZSBYOQ-UHFFFAOYSA-N 0 0 280.327 3.160 50 30 CGEARN CCc1ccc(Nc2nnc(C)c(C)c2C#N)cc1 ZINC000024052775 171431106 /nfs/dbraw/zinc/43/11/06/171431106.db2.gz JGCDMLSMYFUCQD-UHFFFAOYSA-N 0 0 252.321 3.271 50 30 CGEARN CN(Cc1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-] ZINC000030524071 171617473 /nfs/dbraw/zinc/61/74/73/171617473.db2.gz MNKOULZRFMBCCV-UHFFFAOYSA-N 0 0 267.288 3.103 50 30 CGEARN COc1cc(C(=O)/C=C\c2ccc(F)cc2)ccc1O ZINC000033466946 171804507 /nfs/dbraw/zinc/80/45/07/171804507.db2.gz DQFFJCPPUCZRKT-YWEYNIOJSA-N 0 0 272.275 3.436 50 30 CGEARN N#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1 ZINC000038566901 174146445 /nfs/dbraw/zinc/14/64/45/174146445.db2.gz KEHKRLDINQDTSQ-KRWDZBQOSA-N 0 0 276.339 3.188 50 30 CGEARN Cc1nc2ccccc2n1CCCNc1ccc(C#N)cn1 ZINC000040480141 174284630 /nfs/dbraw/zinc/28/46/30/174284630.db2.gz RHKIAFLHIIMNDK-UHFFFAOYSA-N 0 0 291.358 3.114 50 30 CGEARN C[C@@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)OCCCO2 ZINC000071824629 176271222 /nfs/dbraw/zinc/27/12/22/176271222.db2.gz OUJDFHFOLFVZBS-GFCCVEGCSA-N 0 0 295.342 3.288 50 30 CGEARN C=CCCC(=O)NC1(c2nc(C)cs2)CCCC1 ZINC000078673737 177369366 /nfs/dbraw/zinc/36/93/66/177369366.db2.gz KUXNPWMNDNVBQW-UHFFFAOYSA-N 0 0 264.394 3.303 50 30 CGEARN CCOc1ccc(C=CC(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000049456552 416471745 /nfs/dbraw/zinc/47/17/45/416471745.db2.gz PFPGWPMWEOAPQN-YCABEKBOSA-N 0 0 292.338 3.370 50 30 CGEARN N#CCc1cc(F)c(Br)c(Br)c1 ZINC000263623457 416524123 /nfs/dbraw/zinc/52/41/23/416524123.db2.gz HQVKLSOWNDQWOC-UHFFFAOYSA-N 0 0 292.933 3.417 50 30 CGEARN N#Cc1cc(F)cc(Br)c1Br ZINC000263622902 416524195 /nfs/dbraw/zinc/52/41/95/416524195.db2.gz BUXKUHYILLWAQR-UHFFFAOYSA-N 0 0 278.906 3.222 50 30 CGEARN C[C@@H](N(C)C(=O)/C=C/c1ccc(C#N)cc1)C(C)(C)C ZINC000030423334 260140732 /nfs/dbraw/zinc/14/07/32/260140732.db2.gz HYCNRPGGWOMZFO-OCHBPSSRSA-N 0 0 270.376 3.464 50 30 CGEARN CC(C)N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000016125550 275868510 /nfs/dbraw/zinc/86/85/10/275868510.db2.gz RDIXPSJRLOIQBD-UHFFFAOYSA-N 0 0 261.203 3.421 50 30 CGEARN CCOc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-] ZINC000065739220 276371474 /nfs/dbraw/zinc/37/14/74/276371474.db2.gz PTCUBEZCMHJCMK-UHFFFAOYSA-N 0 0 277.667 3.067 50 30 in-vitro CGEARN CN1C(=O)/C(=C\c2ccncc2)SC1=Nc1ccccc1 ZINC000252624097 277005802 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C=CCNC(=O)c1cc(C)n(-c2ccccc2F)c1C ZINC000032906142 368951235 /nfs/dbraw/zinc/95/12/35/368951235.db2.gz CPEQCNZBXRLRDK-UHFFFAOYSA-N 0 0 272.323 3.149 50 30 CGEARN N#C[C@@H](C(=O)C1CC1)c1ccc(Br)cc1 ZINC000036930731 369040329 /nfs/dbraw/zinc/04/03/29/369040329.db2.gz MTUDDTUIROVILL-LLVKDONJSA-N 0 0 264.122 3.035 50 30 CGEARN N#Cc1ccc(CNc2ncnc3ccccc32)cc1 ZINC000037749656 369104566 /nfs/dbraw/zinc/10/45/66/369104566.db2.gz HLBKIZLFAXVHAA-UHFFFAOYSA-N 0 0 260.300 3.114 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)Nc1cccc(F)c1 ZINC000040525482 369159624 /nfs/dbraw/zinc/15/96/24/369159624.db2.gz AIZPDYPCUFCWAO-UHFFFAOYSA-N 0 0 283.306 3.361 50 30 CGEARN CCCc1noc(COc2ccc(C#N)cc2Cl)n1 ZINC000042337734 369215027 /nfs/dbraw/zinc/21/50/27/369215027.db2.gz YOZXTNRVOSIQOP-UHFFFAOYSA-N 0 0 277.711 3.126 50 30 CGEARN CC[C@H](CC#N)NCc1ccccc1Br ZINC000042419335 369220956 /nfs/dbraw/zinc/22/09/56/369220956.db2.gz MIVFWKOCWCXNJU-LLVKDONJSA-N 0 0 267.170 3.231 50 30 CGEARN 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/nfs/dbraw/zinc/04/08/86/370040886.db2.gz JHXFBDUCRIKWKR-MNOVXSKESA-N 0 0 283.158 3.079 50 30 CGEARN CN(C)c1ccc(N(C)Cc2ccc(C#N)cc2)cc1 ZINC000089326567 370041230 /nfs/dbraw/zinc/04/12/30/370041230.db2.gz NQOUHOKXFPEEFB-UHFFFAOYSA-N 0 0 265.360 3.261 50 30 CGEARN N#CCCN(CC(F)(F)F)C(=O)c1ccccc1Cl ZINC000080857134 369992320 /nfs/dbraw/zinc/99/23/20/369992320.db2.gz OMROHBNEWOFATG-UHFFFAOYSA-N 0 0 290.672 3.258 50 30 CGEARN CCn1cc(CNc2cc(C#N)ccc2OC(C)C)cn1 ZINC000097050903 370221174 /nfs/dbraw/zinc/22/11/74/370221174.db2.gz WGXKGERNBPOHKC-UHFFFAOYSA-N 0 0 284.363 3.174 50 30 CGEARN C[C@H](c1cccnc1)N(C)Cc1cc(C#N)cs1 ZINC000097113710 370227405 /nfs/dbraw/zinc/22/74/05/370227405.db2.gz FSDYHBGDFCJYSS-LLVKDONJSA-N 0 0 257.362 3.208 50 30 CGEARN C=C(C)CCOC(=O)c1ccc(-c2nnc(C)o2)cc1 ZINC000097113064 370227560 /nfs/dbraw/zinc/22/75/60/370227560.db2.gz JNWHNZFAPZRZRZ-UHFFFAOYSA-N 0 0 272.304 3.168 50 30 CGEARN COC(C)(C)C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097144961 370230735 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/nfs/dbraw/zinc/12/28/39/206122839.db2.gz UYAMNMWVNADRLW-UHFFFAOYSA-N 0 0 259.284 3.168 50 30 CGEARN C=CCCC(=O)N(CC)Cc1c[nH]c2ccccc12 ZINC000188964319 375302901 /nfs/dbraw/zinc/30/29/01/375302901.db2.gz PVKVUMCRMYGXNV-UHFFFAOYSA-N 0 0 256.349 3.483 50 30 CGEARN COc1ccc(-c2cc(C)c(C#N)c(C)n2)c(OC)c1 ZINC000215187167 376146176 /nfs/dbraw/zinc/14/61/76/376146176.db2.gz JHCZZOJDOCISPY-UHFFFAOYSA-N 0 0 268.316 3.254 50 30 CGEARN CON=C1C[C@@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 ZINC000245240157 376802707 /nfs/dbraw/zinc/80/27/07/376802707.db2.gz LPNQTQXPHBVZQB-NSHDSACASA-N 0 0 297.358 3.085 50 30 CGEARN Cc1cccc(NN=C2C(=O)C=Cc3ccccc32)c1 ZINC000252428524 377620936 /nfs/dbraw/zinc/62/09/36/377620936.db2.gz JUDAMXIKKODEKA-UHFFFAOYSA-N 0 0 262.312 3.407 50 30 CGEARN Cc1cc(N=Cc2cc(Br)ccc2O)no1 ZINC000252603246 377640175 /nfs/dbraw/zinc/64/01/75/377640175.db2.gz FPFBEVQHLLUVKZ-UHFFFAOYSA-N 0 0 281.109 3.202 50 30 CGEARN C(=Nn1cnnc1SCc1ccccc1)c1ccccc1 ZINC000252628038 377642664 /nfs/dbraw/zinc/64/26/64/377642664.db2.gz SGUVCDVIHFKZBH-UHFFFAOYSA-N 0 0 294.383 3.453 50 30 CGEARN Cc1ccc(NN=C(C#N)C(=O)c2ccc(C)cc2)cc1 ZINC000252614735 377643264 /nfs/dbraw/zinc/64/32/64/377643264.db2.gz JMPFTLMMRQJVSJ-UHFFFAOYSA-N 0 0 277.327 3.478 50 30 CGEARN C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O ZINC000252694628 377651844 /nfs/dbraw/zinc/65/18/44/377651844.db2.gz NPAGDVCDWIYMMC-SHRADXDESA-N 0 0 274.404 3.489 50 30 biogenic CGEARN N#CCC[C@@H](C#N)CN1CC(Cc2ccccc2Cl)C1 ZINC000253419236 377691243 /nfs/dbraw/zinc/69/12/43/377691243.db2.gz KWYVUTMYCZMLIU-ZDUSSCGKSA-N 0 0 287.794 3.258 50 30 CGEARN Cc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000254382014 377706028 /nfs/dbraw/zinc/70/60/28/377706028.db2.gz YWEWTZSURKJYGT-UHFFFAOYSA-N 0 0 299.765 3.221 50 30 CGEARN Cc1nc2sccn2c1C=NNc1nc2ccccc2[nH]1 ZINC000254392600 377706082 /nfs/dbraw/zinc/70/60/82/377706082.db2.gz SMMXUCOECTWDSI-UHFFFAOYSA-N 0 0 296.359 3.027 50 30 CGEARN CC(=NNC(=S)NC1CCCCC1)c1cccs1 ZINC000254736016 377711714 /nfs/dbraw/zinc/71/17/14/377711714.db2.gz DCJHNCHHNUNCPX-UHFFFAOYSA-N 0 0 281.450 3.269 50 30 CGEARN CCn1nc(/C=C\c2ccncc2C#N)c2ccccc21 ZINC000579149730 378134291 /nfs/dbraw/zinc/13/42/91/378134291.db2.gz ZVRLYOYCGBDOQX-FPLPWBNLSA-N 0 0 274.327 3.493 50 30 CGEARN C[C@@]1(Cc2ccc(F)cc2)CCCN1c1ccc(C#N)nn1 ZINC000585087364 378397189 /nfs/dbraw/zinc/39/71/89/378397189.db2.gz KXNHAEPLMRAXIQ-KRWDZBQOSA-N 0 0 296.349 3.089 50 30 CGEARN N#CC1(c2nc(Cc3cc(F)cc(F)c3)no2)CCCC1 ZINC000273832055 378759953 /nfs/dbraw/zinc/75/99/53/378759953.db2.gz OTJFZVYEJOMJCQ-UHFFFAOYSA-N 0 0 289.285 3.274 50 30 CGEARN COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000000076002 169527781 /nfs/dbraw/zinc/52/77/81/169527781.db2.gz OVHSLRSKIAKFOH-UHFFFAOYSA-N 0 0 294.306 3.166 50 30 biogenic CGEARN C#CC(C)(C)NC(=O)c1cccnc1Oc1ccccc1 ZINC000000150705 169555004 /nfs/dbraw/zinc/55/50/04/169555004.db2.gz FKTYHSVRQHTNGE-UHFFFAOYSA-N 0 0 280.327 3.016 50 30 CGEARN CCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000252430673 256867278 /nfs/dbraw/zinc/86/72/78/256867278.db2.gz DAJABQXEJOLMQY-UHFFFAOYSA-N 0 0 289.650 3.245 50 30 CGEARN C#CCOc1cc(F)ccc1NCc1nccn1C(C)C ZINC000095965298 256870123 /nfs/dbraw/zinc/87/01/23/256870123.db2.gz CLNKIJYGFYGHEL-UHFFFAOYSA-N 0 0 287.338 3.227 50 30 CGEARN C#Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000003997418 391919418 /nfs/dbraw/zinc/91/94/18/391919418.db2.gz AGAMYPZKNASINN-UHFFFAOYSA-N 0 0 291.759 3.122 50 30 CGEARN Cc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)cc1 ZINC000005696102 391925457 /nfs/dbraw/zinc/92/54/57/391925457.db2.gz RNPKDPVBHACDRW-OAHLLOKOSA-N 0 0 296.395 3.457 50 30 CGEARN C[C@@H](C#N)Sc1nnc(C[C@H](C)c2ccccc2)o1 ZINC000060385728 392120732 /nfs/dbraw/zinc/12/07/32/392120732.db2.gz SRFZDSOJYJEDSH-QWRGUYRKSA-N 0 0 273.361 3.420 50 30 CGEARN CCN(CCC#N)C(=O)CCc1ccc(Cl)cc1 ZINC000072255154 392205598 /nfs/dbraw/zinc/20/55/98/392205598.db2.gz PZHNIBUKCGVSNU-UHFFFAOYSA-N 0 0 264.756 3.035 50 30 CGEARN Cc1ccc2c(c1)[C@H](NC(=O)N1CCC(C#N)CC1)[C@H](C)C2 ZINC000096003559 392243955 /nfs/dbraw/zinc/24/39/55/392243955.db2.gz MKNOZLGQNQOJQM-CXAGYDPISA-N 0 0 297.402 3.174 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C\c2ccncc2)cc1 ZINC000096305119 392248068 /nfs/dbraw/zinc/24/80/68/392248068.db2.gz HSMGFRCXNHDNDO-BAQGIRSFSA-N 0 0 252.317 3.044 50 30 CGEARN CC(C)c1nnc(CSc2ccc(C#N)cc2F)o1 ZINC000096424953 392254099 /nfs/dbraw/zinc/25/40/99/392254099.db2.gz YFJALWPLOBEXNH-UHFFFAOYSA-N 0 0 277.324 3.496 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1cccc(Cl)c1COC ZINC000097163323 392260053 /nfs/dbraw/zinc/26/00/53/392260053.db2.gz TVKWGGVXRQDCRJ-JTQLQIEISA-N 0 0 295.770 3.300 50 30 CGEARN CC(C)c1ccc(C#N)c(NCC2(Cn3cccn3)CC2)n1 ZINC000534589575 392999244 /nfs/dbraw/zinc/99/92/44/392999244.db2.gz ZCTBFPOBDVKTLI-UHFFFAOYSA-N 0 0 295.390 3.165 50 30 CGEARN O=[N+]([O-])c1ccc(C=NNc2ccc([N+](=O)[O-])cc2)s1 ZINC000252623366 393124701 /nfs/dbraw/zinc/12/47/01/393124701.db2.gz OPJZAPNXNYJGPX-UHFFFAOYSA-N 0 0 292.276 3.011 50 30 CGEARN C[C@]12CC[C@H]3[C@H](C=CC4=CC(=O)CC[C@H]43)[C@@H]1CC[C@H]2O ZINC000256430179 393135820 /nfs/dbraw/zinc/13/58/20/393135820.db2.gz HFLHHQWDPZNOPI-LMMHAMTPSA-N 0 0 272.388 3.265 50 30 CGEARN N#Cc1ccc(N2CCC(c3ccc(O)cc3)CC2)cn1 ZINC000080946382 135002638 /nfs/dbraw/zinc/00/26/38/135002638.db2.gz HOZONLIZVGGQIA-UHFFFAOYSA-N 0 0 279.343 3.043 50 30 CGEARN C[C@]1(c2ccccc2)C(=O)O[C@@H](C#N)C12CCCCC2 ZINC000022034253 397605439 /nfs/dbraw/zinc/60/54/39/397605439.db2.gz WRUVMRDSJUDWRJ-HOCLYGCPSA-N 0 0 269.344 3.344 50 30 CGEARN COc1cc(CN(C)c2ncccc2C#N)ccc1SC ZINC000058209107 397636946 /nfs/dbraw/zinc/63/69/46/397636946.db2.gz CDRHAGJGDLQSOV-UHFFFAOYSA-N 0 0 299.399 3.320 50 30 CGEARN COC1(c2nc(C#C[Si](C)(C)C)cs2)CCOCC1 ZINC000408524278 292150660 /nfs/dbraw/zinc/15/06/60/292150660.db2.gz RVOKMXYUHVGKQH-UHFFFAOYSA-N 0 0 295.480 3.024 50 30 CGEARN COc1ccc(/N=C2/c3cc(C)ccc3NC2=O)cc1 ZINC000000066358 286268975 /nfs/dbraw/zinc/26/89/75/286268975.db2.gz KTQRVRPEWXKIPG-UHFFFAOYSA-N 0 0 266.300 3.077 50 30 CGEARN CCO[C@H]1C[C@H]1C(=O)NC1(C#N)CCC(C(C)(C)C)CC1 ZINC000170597547 286545646 /nfs/dbraw/zinc/54/56/46/286545646.db2.gz JPVWLNNGRDSECF-DLOXAQCQSA-N 0 0 292.423 3.026 50 30 CGEARN C=C(C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000002509888 169797478 /nfs/dbraw/zinc/79/74/78/169797478.db2.gz UDIRYDKCHVDUQV-UHFFFAOYSA-N 0 0 297.232 3.326 50 30 CGEARN C=CCNc1nc(-c2c(C)nc3ccccn32)cs1 ZINC000002810593 169833692 /nfs/dbraw/zinc/83/36/92/169833692.db2.gz CWNXWDLGYYJPDI-UHFFFAOYSA-N 0 0 270.361 3.364 50 30 CGEARN O/N=C(\Nc1ccccc1C(F)(F)F)c1cccnc1 ZINC000004335895 169958445 /nfs/dbraw/zinc/95/84/45/169958445.db2.gz QBQQPVCKEDSAHQ-UHFFFAOYSA-N 0 0 281.237 3.348 50 30 CGEARN CCOc1ccccc1CN=Nc1nc(C)cs1 ZINC000004338817 169959258 /nfs/dbraw/zinc/95/92/58/169959258.db2.gz MYXUXSCRCTZLAS-RIYZIHGNSA-N 0 0 261.350 3.296 50 30 CGEARN COc1cccc(C#N)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000004829096 170024782 /nfs/dbraw/zinc/02/47/82/170024782.db2.gz OQJOMTHABWSINW-UHFFFAOYSA-N 0 0 284.271 3.054 50 30 CGEARN Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1 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/nfs/dbraw/zinc/47/21/55/368472155.db2.gz YCKVESQVUFLBBK-UHFFFAOYSA-N 0 0 251.329 3.121 50 30 CGEARN C=CCOc1cccc(/C=C2\N=C(c3ccco3)OC2=O)c1 ZINC000002362711 368453006 /nfs/dbraw/zinc/45/30/06/368453006.db2.gz JSNQMZNYXNHUNE-KAMYIIQDSA-N 0 0 295.294 3.189 50 30 CGEARN C=CCOc1cc(Br)c(C#N)cc1OCC ZINC000002761831 368476831 /nfs/dbraw/zinc/47/68/31/368476831.db2.gz FQDRMBUEXVNZFM-UHFFFAOYSA-N 0 0 282.137 3.284 50 30 CGEARN N#Cc1cc(Br)ccc1Br ZINC000002567859 368464733 /nfs/dbraw/zinc/46/47/33/368464733.db2.gz ATOKQLGYVAAFEC-UHFFFAOYSA-N 0 0 260.916 3.083 50 30 CGEARN C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1 ZINC000003000959 368488143 /nfs/dbraw/zinc/48/81/43/368488143.db2.gz QRJPYXCFWYTODY-YFHOEESVSA-N 0 0 265.359 3.478 50 30 CGEARN CCOC(=O)[C@]1(CC)O[C@H]1c1ccc(OC(C)C)cc1 ZINC000004025855 368527655 /nfs/dbraw/zinc/52/76/55/368527655.db2.gz CPULGGJHRZOUPJ-GOEBONIOSA-N 0 0 278.348 3.257 50 30 biogenic CGEARN N#Cc1sc2nc3c(cc2c1N)CCCCCC3 ZINC000004343671 368542975 /nfs/dbraw/zinc/54/29/75/368542975.db2.gz ZWGSEJFLEYCDDF-UHFFFAOYSA-N 0 0 257.362 3.409 50 30 CGEARN C=CCNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1 ZINC000004354652 368544782 /nfs/dbraw/zinc/54/47/82/368544782.db2.gz VKTKMRZALFWAEA-UHFFFAOYSA-N 0 0 299.765 3.375 50 30 CGEARN COc1ccc(/C=N/O)cc1OCc1ccccc1 ZINC000011895325 368598399 /nfs/dbraw/zinc/59/83/99/368598399.db2.gz JQROGBWOMGLWJX-MHWRWJLKSA-N 0 0 257.289 3.082 50 30 CGEARN Cc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1 ZINC000012404906 368611572 /nfs/dbraw/zinc/61/15/72/368611572.db2.gz VYTFNVGKANGTGU-UHFFFAOYSA-N 0 0 294.347 3.082 50 30 CGEARN CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 ZINC000012543530 368618158 /nfs/dbraw/zinc/61/81/58/368618158.db2.gz XWVDODMZYGXNEU-SXGWCWSVSA-N 0 0 281.311 3.074 50 30 biogenic CGEARN COc1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1OC ZINC000012662315 368622563 /nfs/dbraw/zinc/62/25/63/368622563.db2.gz GQSYGPPHMQKVOE-NVNXTCNLSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN CCO/N=C\c1c[nH]c2ccc(Br)cc12 ZINC000012858845 368631097 /nfs/dbraw/zinc/63/10/97/368631097.db2.gz NAPUTMHXBJYVNI-AUWJEWJLSA-N 0 0 267.126 3.301 50 30 CGEARN N#Cc1cccc(C(=O)NC[C@H]2CCCc3ccccc32)c1 ZINC000012914790 368633424 /nfs/dbraw/zinc/63/34/24/368633424.db2.gz HZEARCKLUIIGEB-QGZVFWFLSA-N 0 0 290.366 3.408 50 30 CGEARN N#CCCN1CCC(c2c[nH]c3ccccc23)CC1 ZINC000012899660 368633676 /nfs/dbraw/zinc/63/36/76/368633676.db2.gz LUQIQVASQFYKIX-UHFFFAOYSA-N 0 0 253.349 3.261 50 30 CGEARN Cc1cccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)c1 ZINC000013097531 368642303 /nfs/dbraw/zinc/64/23/03/368642303.db2.gz PYLHWHQTUBQSLT-YBEGLDIGSA-N 0 0 288.306 3.211 50 30 CGEARN COc1cccc(/C=N/c2ccccc2C#N)c1O ZINC000013130066 368643476 /nfs/dbraw/zinc/64/34/76/368643476.db2.gz NXKJGMWKPVRYME-LICLKQGHSA-N 0 0 252.273 3.023 50 30 CGEARN CC(=Cc1cccs1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000013285463 368648839 /nfs/dbraw/zinc/64/88/39/368648839.db2.gz PCPIZVNTTMGNFJ-NTMALXAHSA-N 0 0 273.357 3.339 50 30 CGEARN COCCCNC(=S)Nc1c(C)cc(C)cc1C ZINC000013658743 368661194 /nfs/dbraw/zinc/66/11/94/368661194.db2.gz DMZIGUJFNVPVCA-UHFFFAOYSA-N 0 0 266.410 3.346 50 30 CGEARN CC(C)Cc1nc(C#N)c(N=NCc2cccs2)o1 ZINC000015227235 368692067 /nfs/dbraw/zinc/69/20/67/368692067.db2.gz XZMKZKHQHMUQEQ-OVCLIPMQSA-N 0 0 274.349 3.252 50 30 CGEARN CC(C)=NOc1nc(C)cc(Oc2ccccc2)n1 ZINC000016650397 368718290 /nfs/dbraw/zinc/71/82/90/368718290.db2.gz CGQDLGHJFJFBMY-UHFFFAOYSA-N 0 0 257.293 3.352 50 30 CGEARN Cc1c(C)n(Cc2ccco2)c2ncnc(SCC#N)c12 ZINC000016622457 368719050 /nfs/dbraw/zinc/71/90/50/368719050.db2.gz LFWBEZKHRXSELE-UHFFFAOYSA-N 0 0 298.371 3.305 50 30 CGEARN N#Cc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1 ZINC000014389024 368680691 /nfs/dbraw/zinc/68/06/91/368680691.db2.gz GNEVEIZZHPRVSU-UHFFFAOYSA-N 0 0 259.211 3.056 50 30 CGEARN N#Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1 ZINC000014808438 368685411 /nfs/dbraw/zinc/68/54/11/368685411.db2.gz AQGHWDSZSKVFIC-UHFFFAOYSA-N 0 0 275.651 3.307 50 30 CGEARN CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1 ZINC000019707963 368760184 /nfs/dbraw/zinc/76/01/84/368760184.db2.gz GQFVODNFCHEQTD-UHFFFAOYSA-N 0 0 275.373 3.161 50 30 CGEARN N#Cc1ccc(CN2CCc3ccccc3C2)c(F)c1 ZINC000019804702 368766988 /nfs/dbraw/zinc/76/69/88/368766988.db2.gz BIFHWHJMSXMACY-UHFFFAOYSA-N 0 0 266.319 3.256 50 30 CGEARN COc1cc(/C(C)=N\O)ccc1OCc1ccccc1 ZINC000019809208 368769138 /nfs/dbraw/zinc/76/91/38/368769138.db2.gz DPQDPRNUDZTVRI-ATVHPVEESA-N 0 0 271.316 3.472 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccsc1)CCCC2 ZINC000019537171 368757060 /nfs/dbraw/zinc/75/70/60/368757060.db2.gz SRGMGZIRIFQXDI-UHFFFAOYSA-N 0 0 255.346 3.143 50 30 CGEARN C=CCc1cccc(CNc2cccc3n[nH]nc32)c1O ZINC000019931902 368786516 /nfs/dbraw/zinc/78/65/16/368786516.db2.gz JOHSSNRNZHMRMB-UHFFFAOYSA-N 0 0 280.331 3.004 50 30 CGEARN CCc1nc(C#N)c(NCc2ccccc2Cl)o1 ZINC000026458873 368859953 /nfs/dbraw/zinc/85/99/53/368859953.db2.gz QVTHUXTVEOTWLW-UHFFFAOYSA-N 0 0 261.712 3.374 50 30 CGEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)C2=O ZINC000028525986 368886164 /nfs/dbraw/zinc/88/61/64/368886164.db2.gz IRFSYLYJKJQLIR-LUWKHFGVSA-N 0 0 299.370 3.258 50 30 CGEARN Cc1cccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C ZINC000028744077 368888775 /nfs/dbraw/zinc/88/87/75/368888775.db2.gz WMQKIPMSYXDYFH-RHSMWYFYSA-N 0 0 287.407 3.158 50 30 CGEARN Cc1nnc(N[C@H](C)CCc2ccccc2)c(C#N)c1C ZINC000029360473 368894570 /nfs/dbraw/zinc/89/45/70/368894570.db2.gz OFXVAXMJNJJGJF-GFCCVEGCSA-N 0 0 280.375 3.398 50 30 CGEARN Fc1c(F)c(F)c(N=NCc2cccnc2)c(F)c1F ZINC000030902159 368908323 /nfs/dbraw/zinc/90/83/23/368908323.db2.gz MSVLZDYFIDJWJB-IPKBDRFQSA-N 0 0 287.191 3.223 50 30 CGEARN N#Cc1ccc(C(=O)NCCCC2CCCC2)cc1 ZINC000031145793 368912843 /nfs/dbraw/zinc/91/28/43/368912843.db2.gz GXMBHMZBZIBIBD-UHFFFAOYSA-N 0 0 256.349 3.258 50 30 CGEARN C[C@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000034260200 368972565 /nfs/dbraw/zinc/97/25/65/368972565.db2.gz LJGFXAKKZLFEDR-GFCCVEGCSA-N 0 0 295.338 3.113 50 30 CGEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C\N(C)C)C3=O ZINC000033315067 368962305 /nfs/dbraw/zinc/96/23/05/368962305.db2.gz IYCQUTZPKUTYOB-PKNBQFBNSA-N 0 0 254.333 3.051 50 30 CGEARN Cc1cc(CNc2ccc(C#N)cc2[N+](=O)[O-])cc(C)c1O ZINC000036394697 369020546 /nfs/dbraw/zinc/02/05/46/369020546.db2.gz OGSDNWFOFKBESY-UHFFFAOYSA-N 0 0 297.314 3.401 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)c1cc2c(s1)CCCCC2 ZINC000042460142 369222848 /nfs/dbraw/zinc/22/28/48/369222848.db2.gz SHQRHZDTYYNAHY-LLVKDONJSA-N 0 0 276.405 3.249 50 30 CGEARN Cc1ccccc1C(=O)N(C)Cc1cccc(C#N)c1 ZINC000045244208 369277754 /nfs/dbraw/zinc/27/77/54/369277754.db2.gz AWTBSGGJLMAJMS-UHFFFAOYSA-N 0 0 264.328 3.139 50 30 CGEARN CCc1nc(CN(C)Cc2cc(C#N)ccc2F)cs1 ZINC000048056469 369335542 /nfs/dbraw/zinc/33/55/42/369335542.db2.gz XGCVNGRRKQIYBL-UHFFFAOYSA-N 0 0 289.379 3.348 50 30 CGEARN COc1ccccc1C[C@H](C#N)C(=O)Nc1cccc(C)c1 ZINC000049896053 369421747 /nfs/dbraw/zinc/42/17/47/369421747.db2.gz FHJAPRKPONUQOT-OAHLLOKOSA-N 0 0 294.354 3.325 50 30 CGEARN CC[C@@H](C#N)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 ZINC000058162625 369556464 /nfs/dbraw/zinc/55/64/64/369556464.db2.gz VGROPYMVRCLFLK-SHQCLWGWSA-N 0 0 270.376 3.416 50 30 CGEARN C=CCN(C(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000058173517 369557128 /nfs/dbraw/zinc/55/71/28/369557128.db2.gz KLIWJQIGYKIMDF-UHFFFAOYSA-N 0 0 262.312 3.391 50 30 CGEARN C#CCN(Cc1nccn1CC)[C@@H]1CCc2ccccc21 ZINC000058246956 369560487 /nfs/dbraw/zinc/56/04/87/369560487.db2.gz XWWSJOCTBIXGMV-QGZVFWFLSA-N 0 0 279.387 3.026 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)CC1CCCC1 ZINC000063238232 369644536 /nfs/dbraw/zinc/64/45/36/369644536.db2.gz CMJBHGHFWVWCEB-UHFFFAOYSA-N 0 0 256.349 3.097 50 30 CGEARN Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1ccc(C#N)cc1 ZINC000064555730 369656866 /nfs/dbraw/zinc/65/68/66/369656866.db2.gz SWHUOEXNQFDCAC-HNNXBMFYSA-N 0 0 295.342 3.140 50 30 CGEARN CCn1cc(-c2cc(-c3cccs3)nc(N)c2C#N)cn1 ZINC000067804585 369730039 /nfs/dbraw/zinc/73/00/39/369730039.db2.gz PCLYWTGLVYPNDR-UHFFFAOYSA-N 0 0 295.371 3.147 50 30 CGEARN COc1cccc(F)c1-c1nc(C)cc(C)c1C#N ZINC000067920804 369734936 /nfs/dbraw/zinc/73/49/36/369734936.db2.gz JFMQFUYMCROCJR-UHFFFAOYSA-N 0 0 256.280 3.385 50 30 CGEARN N#CCCN1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000071841196 369811879 /nfs/dbraw/zinc/81/18/79/369811879.db2.gz KFXJDMGIRVVFDL-UHFFFAOYSA-N 0 0 253.349 3.261 50 30 CGEARN C=CC[C@H](C)NC(=O)CCc1c[nH]c2ccc(C)cc12 ZINC000073769624 369865740 /nfs/dbraw/zinc/86/57/40/369865740.db2.gz KIIFMJFDFAZERG-ZDUSSCGKSA-N 0 0 270.376 3.490 50 30 CGEARN CC(C)(CNC(=O)C1(C#N)CCCC1)c1cccs1 ZINC000074648730 369885275 /nfs/dbraw/zinc/88/52/75/369885275.db2.gz KUNNGKCIDKVWKM-UHFFFAOYSA-N 0 0 276.405 3.226 50 30 CGEARN CCCNc1ccc(C#N)cc1NC(=O)c1cscn1 ZINC000075092617 369895276 /nfs/dbraw/zinc/89/52/76/369895276.db2.gz SFVZHOCRLQPGSL-UHFFFAOYSA-N 0 0 286.360 3.089 50 30 CGEARN N#C[C@@H](c1ccc(Cl)c(Cl)c1)c1cnccn1 ZINC000075260948 369898842 /nfs/dbraw/zinc/89/88/42/369898842.db2.gz MRMDYNKWHIHTTR-VIFPVBQESA-N 0 0 264.115 3.439 50 30 CGEARN C=CCn1c(SCCF)nnc1-c1ccccc1OC ZINC000076058717 369927669 /nfs/dbraw/zinc/92/76/69/369927669.db2.gz MPILQGZXEDCRED-UHFFFAOYSA-N 0 0 293.367 3.201 50 30 CGEARN CCOc1cccc(C(=O)N[C@@H](C)c2cccc(C#N)c2)c1 ZINC000082087341 369999918 /nfs/dbraw/zinc/99/99/18/369999918.db2.gz OAJZMMSZRXEXDT-ZDUSSCGKSA-N 0 0 294.354 3.448 50 30 CGEARN N#Cc1ccc(CNc2nc3ccccc3cc2CO)cc1 ZINC000081005070 369993075 /nfs/dbraw/zinc/99/30/75/369993075.db2.gz NRXBXYNXYCAFCW-UHFFFAOYSA-N 0 0 289.338 3.211 50 30 CGEARN C#CC[C@@H](OC(=O)c1cccc(Cl)c1F)C1CC1 ZINC000095418626 370186323 /nfs/dbraw/zinc/18/63/23/370186323.db2.gz KNHHQNXNWGUHTO-GFCCVEGCSA-N 0 0 266.699 3.438 50 30 CGEARN CC(C)CCN(CCC#N)Cc1cn2ccsc2n1 ZINC000096443478 370211759 /nfs/dbraw/zinc/21/17/59/370211759.db2.gz XMQBWPXGPIZOFK-UHFFFAOYSA-N 0 0 276.409 3.158 50 30 CGEARN C[C@@H]1CCC[C@H](NC(=O)/C=C\c2cccc(C#N)c2)C1 ZINC000097073578 370222253 /nfs/dbraw/zinc/22/22/53/370222253.db2.gz XRHPIEUPRPPDRS-RDCDGVDZSA-N 0 0 268.360 3.266 50 30 CGEARN CC(C)(C)C(=O)N1CCC(Nc2cccc(C#N)c2)CC1 ZINC000097084223 370223187 /nfs/dbraw/zinc/22/31/87/370223187.db2.gz XGPIJMGSMFQTGC-UHFFFAOYSA-N 0 0 285.391 3.007 50 30 CGEARN CC(C)Cn1ccnc1CNc1ccc(C#N)cc1F ZINC000095429651 370191380 /nfs/dbraw/zinc/19/13/80/370191380.db2.gz KANCAHRKMZIIDX-UHFFFAOYSA-N 0 0 272.327 3.162 50 30 CGEARN C[C@H](C[C@H](O)c1ccco1)Nc1ccc(F)cc1C#N ZINC000095449453 370195832 /nfs/dbraw/zinc/19/58/32/370195832.db2.gz OZRWYQSCKQGBAI-YGRLFVJLSA-N 0 0 274.295 3.214 50 30 CGEARN CC1(C)CC2=C(C(=O)C1)[C@H](c1ccccc1)[C@H]([N+](=O)[O-])O2 ZINC000100372872 370278344 /nfs/dbraw/zinc/27/83/44/370278344.db2.gz YTRWCCLSIMWTLS-DZGCQCFKSA-N 0 0 287.315 3.046 50 30 CGEARN Cc1c(/C=N/O)c2ccccn2c1C(=O)c1ccc(F)cc1 ZINC000100431862 370279226 /nfs/dbraw/zinc/27/92/26/370279226.db2.gz ZBSFTGROEDEBPP-VXLYETTFSA-N 0 0 296.301 3.426 50 30 CGEARN O=C(C=CNc1ccccc1O)c1ccc(F)cc1 ZINC000100460765 370279848 /nfs/dbraw/zinc/27/98/48/370279848.db2.gz BJOOQDYZDOPGTL-MDZDMXLPSA-N 0 0 257.264 3.340 50 30 CGEARN C#Cc1cccc(NC(=O)Cc2cccc3cccnc32)c1 ZINC000012975318 541852218 /nfs/dbraw/zinc/85/22/18/541852218.db2.gz RLLFLBSDSWZNAG-UHFFFAOYSA-N 0 0 286.334 3.397 50 30 CGEARN CC[C@@]1(C)Oc2ccc(NC(=O)C(C)(C)C#N)cc2O1 ZINC000135268277 371407967 /nfs/dbraw/zinc/40/79/67/371407967.db2.gz YQRPRIIHXGTYAG-HNNXBMFYSA-N 0 0 274.320 3.072 50 30 CGEARN C[C@@H](C#N)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1 ZINC000159431788 372142905 /nfs/dbraw/zinc/14/29/05/372142905.db2.gz ZFVJKZTUMDNSPV-LURJTMIESA-N 0 0 276.645 3.001 50 30 CGEARN Cc1ccc(C#N)c(NCc2ccccc2-n2ccnc2)n1 ZINC000170087847 372634264 /nfs/dbraw/zinc/63/42/64/372634264.db2.gz TYJYBIOMVYKDGV-UHFFFAOYSA-N 0 0 289.342 3.060 50 30 CGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccccn1 ZINC000040049489 284348829 /nfs/dbraw/zinc/34/88/29/284348829.db2.gz UGNTYHUIVGBHSW-UHFFFAOYSA-N 0 0 299.333 3.129 50 30 CGEARN Cc1cc(/C=C/c2ccc(C#N)cn2)ccc1-n1cncn1 ZINC000172817621 373040482 /nfs/dbraw/zinc/04/04/82/373040482.db2.gz OYZWMSRYTVEKGK-GORDUTHDSA-N 0 0 287.326 3.013 50 30 CGEARN O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCCC1 ZINC000000170513 284394057 /nfs/dbraw/zinc/39/40/57/284394057.db2.gz MFXKKBLLJIWMLN-UHFFFAOYSA-N 0 0 291.354 3.109 50 30 CGEARN C#Cc1cccc(N(Cc2cccs2)C(C)=O)c1 ZINC000076830866 541911785 /nfs/dbraw/zinc/91/17/85/541911785.db2.gz RSPTXNGIRITUGS-UHFFFAOYSA-N 0 0 255.342 3.283 50 30 CGEARN C[C@@H](Cc1c[nH]cn1)C(=O)NC1(c2cccc(C#N)c2)CC1 ZINC000328597022 374368256 /nfs/dbraw/zinc/36/82/56/374368256.db2.gz CMNASSAGIPGGEY-LBPRGKRZSA-N 0 0 294.358 3.106 50 30 CGEARN C[C@]1(NC(=O)[C@H]2CCCCC(=O)N2)CC=CCC1 ZINC000328600729 374368545 /nfs/dbraw/zinc/36/85/45/374368545.db2.gz ZIBQOMUQYISPGT-RISCZKNCSA-N 0 0 250.342 3.341 50 30 CGEARN C=CCNC(=O)c1ccc(-c2ccc(F)cc2)nc1C ZINC000257173881 190005971 /nfs/dbraw/zinc/00/59/71/190005971.db2.gz ZYLAAAWLSPGXHV-UHFFFAOYSA-N 0 0 270.307 3.112 50 30 CGEARN Cn1nccc1/C=C\C(=O)c1cccc(-c2ccncc2)c1 ZINC000221787395 376220976 /nfs/dbraw/zinc/22/09/76/376220976.db2.gz CUNJFXTUIVTMNP-WAYWQWQTSA-N 0 0 289.338 3.378 50 30 CGEARN CCCC[C@H]1CCCN1C(=O)c1ccccc1C#N ZINC000222539945 376237052 /nfs/dbraw/zinc/23/70/52/376237052.db2.gz NQGVLFDLLDRIDK-AWEZNQCLSA-N 0 0 256.349 3.353 50 30 CGEARN Cc1ccc2[nH]c([C@@H]3CCCN([C@H](C)CC#N)C3)nc2c1 ZINC000240668075 376776305 /nfs/dbraw/zinc/77/63/05/376776305.db2.gz HMFAPOWGFKHVKF-ZIAGYGMSSA-N 0 0 282.391 3.353 50 30 CGEARN COc1ccc(NN=C(C#N)C(=O)c2ccc(C)cc2)cc1 ZINC000252591829 377641218 /nfs/dbraw/zinc/64/12/18/377641218.db2.gz BCAWJKQIMBIKAP-UHFFFAOYSA-N 0 0 293.326 3.178 50 30 CGEARN COc1ccc(C(=O)ON=C(C)c2cccs2)cc1 ZINC000252627277 377642678 /nfs/dbraw/zinc/64/26/78/377642678.db2.gz RQJOPQQZOPXDDI-UHFFFAOYSA-N 0 0 275.329 3.338 50 30 CGEARN Fc1ccccc1COc1ccc(C=Nc2nc[nH]n2)cc1 ZINC000252635237 377644352 /nfs/dbraw/zinc/64/43/52/377644352.db2.gz WVUONMQGLPCRFZ-UHFFFAOYSA-N 0 0 296.305 3.273 50 30 CGEARN CCNN=C(Cc1nc2ccccc2[nH]1)c1ccccc1 ZINC000254400090 377705693 /nfs/dbraw/zinc/70/56/93/377705693.db2.gz OUVZOBYLAZOQAH-UHFFFAOYSA-N 0 0 278.359 3.119 50 30 CGEARN S=C(NCCc1ccccc1)NN=CC1CCCCC1 ZINC000254869219 377715066 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/nfs/dbraw/zinc/26/76/31/174267631.db2.gz LRFHDJSVSVFKEM-UHFFFAOYSA-N 0 0 259.378 3.074 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1cccc(Cn2ccnc2)c1 ZINC000040527035 174314680 /nfs/dbraw/zinc/31/46/80/174314680.db2.gz KXOVDHBVFNROEP-UHFFFAOYSA-N 0 0 296.374 3.137 50 30 CGEARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000042622034 174831204 /nfs/dbraw/zinc/83/12/04/174831204.db2.gz RAKBIQARDZJBKX-DYVFJYSZSA-N 0 0 276.339 3.076 50 30 CGEARN CCCc1noc([C@H](C)N(C)Cc2cccc(C#N)c2)n1 ZINC000046518903 175397389 /nfs/dbraw/zinc/39/73/89/175397389.db2.gz CNTJQQKCUSFQGW-LBPRGKRZSA-N 0 0 284.363 3.087 50 30 CGEARN Cc1cc([C@H]2CCCN2c2snc(Cl)c2C#N)no1 ZINC000051741039 175524449 /nfs/dbraw/zinc/52/44/49/175524449.db2.gz PONKSHWZCJXWFU-SNVBAGLBSA-N 0 0 294.767 3.306 50 30 CGEARN N#Cc1c(N)nc(-c2ccco2)cc1-c1cccc(O)c1 ZINC000067786957 175791625 /nfs/dbraw/zinc/79/16/25/175791625.db2.gz ZNATYAAQHPXZER-UHFFFAOYSA-N 0 0 277.283 3.168 50 30 CGEARN CCSc1cc(C(=O)Nc2ccccc2C#N)ccn1 ZINC000069557832 175838562 /nfs/dbraw/zinc/83/85/62/175838562.db2.gz AYDWVWAKEZJFSI-UHFFFAOYSA-N 0 0 283.356 3.318 50 30 CGEARN Cc1cc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)ccc1O ZINC000071771399 176262406 /nfs/dbraw/zinc/26/24/06/176262406.db2.gz XMGQYQJIHRTJJX-UHFFFAOYSA-N 0 0 290.326 3.212 50 30 CGEARN C=CCNC(=O)N[C@@H](C)c1nc(-c2ccccc2)cs1 ZINC000071884016 176289119 /nfs/dbraw/zinc/28/91/19/176289119.db2.gz SDVPLPDGFAPZCK-NSHDSACASA-N 0 0 287.388 3.356 50 30 CGEARN C=CCOc1ccc(NC(=O)Cc2cccs2)cc1 ZINC000072119174 176319676 /nfs/dbraw/zinc/31/96/76/176319676.db2.gz PGXLZQKXFSUUGG-UHFFFAOYSA-N 0 0 273.357 3.494 50 30 CGEARN C=C(C)CSCC(=O)Nc1cc(F)ccc1F ZINC000075092347 176657785 /nfs/dbraw/zinc/65/77/85/176657785.db2.gz IFBVPOKFSINEDH-UHFFFAOYSA-N 0 0 257.305 3.213 50 30 CGEARN CC(C)(C)[C@@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1 ZINC000078670306 177368980 /nfs/dbraw/zinc/36/89/80/177368980.db2.gz WKPMRPGGSFKPCS-LBPRGKRZSA-N 0 0 286.297 3.396 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C/c1ccc(Cl)s1 ZINC000048625387 416456748 /nfs/dbraw/zinc/45/67/48/416456748.db2.gz RECXYUIZDZTTMI-HWKANZROSA-N 0 0 266.753 3.340 50 30 CGEARN CCCCCCC[C@H]1C[C@H](CSc2nc[nH]n2)OC1=O ZINC000002484365 260009483 /nfs/dbraw/zinc/00/94/83/260009483.db2.gz CKJSNISMHJMZGU-NWDGAFQWSA-N 0 0 297.424 3.189 50 30 CGEARN CCC(=CC(=O)c1ccncc1)Nc1cccc(O)c1 ZINC000022145790 262345376 /nfs/dbraw/zinc/34/53/76/262345376.db2.gz ULBHCJIVYADZTE-QBFSEMIESA-N 0 0 268.316 3.376 50 30 CGEARN Cc1ccc(C(C)(C)NC(=O)c2cn(C(C)C)cn2)cn1 ZINC000330974523 264101280 /nfs/dbraw/zinc/10/12/80/264101280.db2.gz GOIIZRRTAAMYQV-UHFFFAOYSA-N 0 0 286.379 3.407 50 30 CGEARN COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 ZINC000000450524 274104182 /nfs/dbraw/zinc/10/41/82/274104182.db2.gz CQXIRHOIJJCIDW-UHFFFAOYSA-N 0 0 275.311 3.420 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000083812756 275388500 /nfs/dbraw/zinc/38/85/00/275388500.db2.gz WLAIMKOOCRXHMD-UHFFFAOYSA-N 0 0 293.322 3.082 50 30 CGEARN CC(=O)Nc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 ZINC000005128843 275489404 /nfs/dbraw/zinc/48/94/04/275489404.db2.gz YFORMSPFIFEZKJ-XNTDXEJSSA-N 0 0 277.323 3.467 50 30 CGEARN CCC[C@@H]1Cc2nc(N3CCCCC3)c(C#N)cc2CO1 ZINC000019873267 276033654 /nfs/dbraw/zinc/03/36/54/276033654.db2.gz KRNAFDDKNWHFKO-OAHLLOKOSA-N 0 0 285.391 3.185 50 30 CGEARN CC1(C)CC(=O)C(=CNc2ccc(F)cc2)C(=O)C1 ZINC000000436266 276099456 /nfs/dbraw/zinc/09/94/56/276099456.db2.gz YIVFDTXQBXOKRB-UHFFFAOYSA-N 0 0 261.296 3.080 50 30 CGEARN CC(=O)C1=C(NC(=O)/C=C/c2ccccc2)C[C@@H]2[C@H]1C2(C)C ZINC000000519236 276934421 /nfs/dbraw/zinc/93/44/21/276934421.db2.gz DHVFSNAUKKTGJC-YTOTVDJJSA-N 0 0 295.382 3.335 50 30 biogenic CGEARN COc1ccc2c(c1)CC/C(=C\c1c(C)n[nH]c1C)C2=O ZINC000048557173 277945475 /nfs/dbraw/zinc/94/54/75/277945475.db2.gz YDMWWTJQUXSNOM-UKTHLTGXSA-N 0 0 282.343 3.248 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O ZINC000011865133 277970286 /nfs/dbraw/zinc/97/02/86/277970286.db2.gz MFVPNDADRDUDMC-NVNXTCNLSA-N 0 0 268.268 3.017 50 30 biogenic CGEARN COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 ZINC000000493752 278079448 /nfs/dbraw/zinc/07/94/48/278079448.db2.gz VRPOPGBAVTWUJS-UHFFFAOYSA-N 0 0 294.354 3.480 50 30 CGEARN CC1(C)CC(=O)C(=CNCc2ccc(Cl)cc2)C(=O)C1 ZINC000100379733 278183988 /nfs/dbraw/zinc/18/39/88/278183988.db2.gz XDSVCMNGBUVINY-UHFFFAOYSA-N 0 0 291.778 3.272 50 30 CGEARN CC1(C)C[C@]2(O[C@H]2c2ccncc2)C(=O)c2ccccc21 ZINC000002168017 278394330 /nfs/dbraw/zinc/39/43/30/278394330.db2.gz MRRFXEFHRGVOAH-WMZOPIPTSA-N 0 0 279.339 3.456 50 30 CGEARN C[C@@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O ZINC000008535391 279070316 /nfs/dbraw/zinc/07/03/16/279070316.db2.gz QLPMAWYKQDNROK-YFKPBYRVSA-N 0 0 275.160 3.232 50 30 CGEARN Cc1c(C#N)c(C#N)c(Cl)nc1-c1ccccc1 ZINC000004727373 280200724 /nfs/dbraw/zinc/20/07/24/280200724.db2.gz BPHWSWWYFCQECW-UHFFFAOYSA-N 0 0 253.692 3.454 50 30 CGEARN O=C1CCCC(=O)C1=NNc1ccc(Cl)c(Cl)c1 ZINC000003209965 280250046 /nfs/dbraw/zinc/25/00/46/280250046.db2.gz YUYKKDNFWRTJGJ-UHFFFAOYSA-N 0 0 285.130 3.083 50 30 CGEARN CC1=NN([C@H](C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1 ZINC000000509275 281699590 /nfs/dbraw/zinc/69/95/90/281699590.db2.gz JBXOIBKOZKADTC-CYBMUJFWSA-N 0 0 272.308 3.020 50 30 CGEARN N#C[C@@H](c1cccc(F)c1)N1CCO[C@H](c2ccccc2)C1 ZINC000041194246 294813977 /nfs/dbraw/zinc/81/39/77/294813977.db2.gz KIGQQERKXNIXBX-ROUUACIJSA-N 0 0 296.345 3.464 50 30 CGEARN N#C[C@H]1CCCN(C(=O)Cc2ccccc2C(F)(F)F)C1 ZINC000222251373 294837963 /nfs/dbraw/zinc/83/79/63/294837963.db2.gz QFANZWRAOQEZEZ-LLVKDONJSA-N 0 0 296.292 3.010 50 30 CGEARN N#C[C@H]1c2ccccc2CCN1C(=O)C1CCCCC1 ZINC000000349186 294853719 /nfs/dbraw/zinc/85/37/19/294853719.db2.gz HGZHOJIUZVWNQK-INIZCTEOSA-N 0 0 268.360 3.216 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2 ZINC000018996768 294864620 /nfs/dbraw/zinc/86/46/20/294864620.db2.gz FTKATHYCSFVXJI-UHFFFAOYSA-N 0 0 255.346 3.143 50 30 CGEARN Cc1ccc(S(=O)(=O)OC23C=CC(CC2)CC3)cc1 ZINC000003128035 301697840 /nfs/dbraw/zinc/69/78/40/301697840.db2.gz NDXFVKUYBIAXDF-UHFFFAOYSA-N 0 0 278.373 3.199 50 30 CGEARN Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000004850962 302214747 /nfs/dbraw/zinc/21/47/47/302214747.db2.gz GHXJXLQGIRULNT-CYBMUJFWSA-N 0 0 283.371 3.242 50 30 CGEARN COc1ccc(COCCC(C)(C)C#CC(C)=O)cc1 ZINC000043199273 328753974 /nfs/dbraw/zinc/75/39/74/328753974.db2.gz CSZVSRKMKJHGJN-UHFFFAOYSA-N 0 0 274.360 3.221 50 30 CGEARN C=CC[C@@H]1[C@H]2C[C@H](OCCO)C(COC=C)=C2CC1(C)C ZINC000071786065 328755022 /nfs/dbraw/zinc/75/50/22/328755022.db2.gz SKASBOLIRDNDOS-XKQJLSEDSA-N 0 0 292.419 3.463 50 30 CGEARN C=CCOc1cc(Br)c(C=O)cc1OCC ZINC000002765834 519007621 /nfs/dbraw/zinc/00/76/21/519007621.db2.gz WWDBIXQZIMFNSZ-UHFFFAOYSA-N 0 0 285.137 3.225 50 30 CGEARN Cc1ccc(-c2nnc(SCCCC#N)n2C)cc1 ZINC000012593791 525858318 /nfs/dbraw/zinc/85/83/18/525858318.db2.gz MPRKYFSYCLKIPS-UHFFFAOYSA-N 0 0 272.377 3.186 50 30 CGEARN Cc1ccc2[nH]c(-c3cc(C#CCO)cs3)nc2c1C ZINC000055310373 526239606 /nfs/dbraw/zinc/23/96/06/526239606.db2.gz KJZBYOPHSVPTCW-UHFFFAOYSA-N 0 0 282.368 3.252 50 30 CGEARN Cc1nc([C@H]2CCCN2c2ccc(C#N)cn2)cs1 ZINC000274982996 527082056 /nfs/dbraw/zinc/08/20/56/527082056.db2.gz BZAWBSWKDBPAGR-CYBMUJFWSA-N 0 0 270.361 3.060 50 30 CGEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccccc1O ZINC000017748495 527537032 /nfs/dbraw/zinc/53/70/32/527537032.db2.gz JGBGHGLUVZWQBU-GDNBJRDFSA-N 0 0 271.276 3.137 50 30 CGEARN COc1ccccc1NN=C(C)c1ccc([N+](=O)[O-])o1 ZINC000004955532 619225327 /nfs/dbraw/zinc/22/53/27/619225327.db2.gz XRSNYFYPDMYUNU-NTEUORMPSA-N 0 0 275.264 3.033 50 30 CGEARN COc1cc(C)cc2c1OC/C(=C\c1ccc(C#N)o1)C2=O ZINC000084128958 640605158 /nfs/dbraw/zinc/60/51/58/640605158.db2.gz UIOGXUAIPJMRGX-YRNVUSSQSA-N 0 0 295.294 3.127 50 30 CGEARN COc1ccccc1C=NOCc1ccc([N+](=O)[O-])cc1 ZINC000254295125 640907205 /nfs/dbraw/zinc/90/72/05/640907205.db2.gz KYDNZVIRXJMBIX-UHFFFAOYSA-N 0 0 286.287 3.154 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC[C@H]2c2cccn2C)N=N1 ZINC000952882794 800687163 /nfs/dbraw/zinc/68/71/63/800687163.db2.gz XQOPKIPIGQWWOL-HNNXBMFYSA-N 0 0 298.390 3.044 50 30 CGEARN C#CCCC1(CCC(=O)NCC2(c3ccccc3)CC2)N=N1 ZINC000952882481 800687311 /nfs/dbraw/zinc/68/73/11/800687311.db2.gz MOUQOOXYXPOJDI-UHFFFAOYSA-N 0 0 295.386 3.190 50 30 CGEARN C#CCCC1(CCC(=O)N(C)[C@@H]2CCc3ccccc32)N=N1 ZINC000952883244 800687820 /nfs/dbraw/zinc/68/78/20/800687820.db2.gz SJAOCGZKSPLSQZ-MRXNPFEDSA-N 0 0 295.386 3.488 50 30 CGEARN Cn1ccc2c1cccc2C(=O)[C@H](C#N)c1ccccn1 ZINC000098013021 230390379 /nfs/dbraw/zinc/39/03/79/230390379.db2.gz GIFFPLLDFZQYJZ-CQSZACIVSA-N 0 0 275.311 3.063 50 30 CGEARN N#Cc1nc(-c2ccccc2)c(Cc2ccccc2)nc1N ZINC000039931132 344961070 /nfs/dbraw/zinc/96/10/70/344961070.db2.gz UCTHXMOFQWLDRH-UHFFFAOYSA-N 0 0 286.338 3.188 50 30 CGEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C ZINC000058501991 345196544 /nfs/dbraw/zinc/19/65/44/345196544.db2.gz GVDMJXQHPUYPHP-WTGUMLROSA-N 0 0 294.394 3.333 50 30 CGEARN COC(=O)[C@@H](N[C@@H](C)c1ccc(C)o1)c1cccc(C#N)c1 ZINC000097111241 185536473 /nfs/dbraw/zinc/53/64/73/185536473.db2.gz ZHWPGHDNSBKGTH-LRDDRELGSA-N 0 0 298.342 3.025 50 30 CGEARN CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)CCN1CCOCC1 ZINC000096027353 345901642 /nfs/dbraw/zinc/90/16/42/345901642.db2.gz JWZOPNBMBMXNTM-DKRLNXSXSA-N 0 0 291.435 3.217 50 30 CGEARN CC(/C=C\C(=O)c1cnn(C)c1)=C/c1ccccc1 ZINC000096298173 345902623 /nfs/dbraw/zinc/90/26/23/345902623.db2.gz GKWUQAPJKRBODT-AGMBNHQJSA-N 0 0 252.317 3.263 50 30 CGEARN c1cc(-c2ccc(C[C@H]3CO3)cc2)ccc1C[C@@H]1CO1 ZINC000114434235 345964835 /nfs/dbraw/zinc/96/48/35/345964835.db2.gz ZSAICLUIVSNXGW-HDICACEKSA-N 0 0 266.340 3.236 50 30 CGEARN FC(F)(F)c1ccccc1C#CI ZINC000238574803 346350426 /nfs/dbraw/zinc/35/04/26/346350426.db2.gz GBLYUGNIGSOZEJ-UHFFFAOYSA-N 0 0 296.029 3.449 50 30 CGEARN C=CCCC[C@@H](C)NC(=O)NCC1CCC(C#N)CC1 ZINC000252498813 346391586 /nfs/dbraw/zinc/39/15/86/346391586.db2.gz RLZTYYXNGXMEKZ-WLYUNCDWSA-N 0 0 277.412 3.360 50 30 CGEARN N#CCc1cc(Br)ccc1OC(F)(F)F ZINC000085477281 179079474 /nfs/dbraw/zinc/07/94/74/179079474.db2.gz CPMGKPWSHGWONW-UHFFFAOYSA-N 0 0 280.043 3.414 50 30 CGEARN CCCC(N)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O ZINC000100319319 185712048 /nfs/dbraw/zinc/71/20/48/185712048.db2.gz DSWZREYUYLIJBG-NFJWQWPMSA-N 0 0 283.437 3.079 50 30 CGEARN C=CC[C@H](CC)NC(=O)Nc1ccc(Cn2ccnc2)cc1 ZINC000390835054 346575128 /nfs/dbraw/zinc/57/51/28/346575128.db2.gz BTTCWVNRJSQYDV-HNNXBMFYSA-N 0 0 298.390 3.408 50 30 CGEARN N#CC(C#N)c1ccc(-c2ccc(C(C#N)C#N)cc2)cc1 ZINC000100738984 185723380 /nfs/dbraw/zinc/72/33/80/185723380.db2.gz POTISGLKUAZJMW-UHFFFAOYSA-N 0 0 280.290 3.293 50 30 CGEARN CC(C)(C)c1ncc(/C=C/c2cnc(C#N)cn2)s1 ZINC000585136156 346725271 /nfs/dbraw/zinc/72/52/71/346725271.db2.gz TWGSRHVZTOLACQ-SNAWJCMRSA-N 0 0 270.361 3.273 50 30 CGEARN Cc1cc(C(=O)/C=C/c2ccnn2C(C)C)cc(O)c1O ZINC000585136214 346725332 /nfs/dbraw/zinc/72/53/32/346725332.db2.gz WMHXUBIJVDSCAF-SNAWJCMRSA-N 0 0 286.331 3.080 50 30 CGEARN Oc1ccc2ccccc2c1/C=N\CCOC[C@H]1CCCO1 ZINC000606443663 348184289 /nfs/dbraw/zinc/18/42/89/348184289.db2.gz QOSAPWKMHHALFC-VUFYJBQKSA-N 0 0 299.370 3.160 50 30 CGEARN C=C1CCCN(C(=O)c2nc3ccccc3s2)C1 ZINC000618254192 349063573 /nfs/dbraw/zinc/06/35/73/349063573.db2.gz NSMSMDBGRUECFI-UHFFFAOYSA-N 0 0 258.346 3.089 50 30 CGEARN N#Cc1ccc(NC(=O)c2sc3ncccc3c2N)cc1 ZINC000009295559 283178152 /nfs/dbraw/zinc/17/81/52/283178152.db2.gz HCBKOQYQHTWUFA-UHFFFAOYSA-N 0 0 294.339 3.002 50 30 CGEARN Cc1cc(C)c(C#N)c(NC[C@@H](C)c2nccs2)n1 ZINC000182668870 189330820 /nfs/dbraw/zinc/33/08/20/189330820.db2.gz SDLVUXFCRRBJMK-SNVBAGLBSA-N 0 0 272.377 3.242 50 30 CGEARN CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1 ZINC000000199423 368314179 /nfs/dbraw/zinc/31/41/79/368314179.db2.gz CPJACSLTHLFOEO-FLIBITNWSA-N 0 0 278.402 3.086 50 30 CGEARN C[C@@H](O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000000205323 368315461 /nfs/dbraw/zinc/31/54/61/368315461.db2.gz IAQKICVOLFFXHO-LLVKDONJSA-N 0 0 259.349 3.425 50 30 CGEARN COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC ZINC000000037219 368274594 /nfs/dbraw/zinc/27/45/94/368274594.db2.gz HLOLWHVKOIURMA-UHFFFAOYSA-N 0 0 296.326 3.022 50 30 biogenic,in-vitro CGEARN COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000000066324 368282114 /nfs/dbraw/zinc/28/21/14/368282114.db2.gz BWCXIEOVFGKDBR-UHFFFAOYSA-N 0 0 264.280 3.158 50 30 CGEARN N#Cc1sc(C(N)=O)c(-c2ccco2)c1-c1ccco1 ZINC000000108418 368292459 /nfs/dbraw/zinc/29/24/59/368292459.db2.gz KPQVZUPWKPRGSO-UHFFFAOYSA-N 0 0 284.296 3.239 50 30 CGEARN COc1ccc(C/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000000110875 368292750 /nfs/dbraw/zinc/29/27/50/368292750.db2.gz NUGALKAGQVWBQH-LDADJPATSA-N 0 0 285.343 3.332 50 30 CGEARN O=C1C[C@H](Nc2ccccc2)C=C1Nc1ccccc1 ZINC000000129451 368297127 /nfs/dbraw/zinc/29/71/27/368297127.db2.gz WZOBYHDFQLGFPY-OAHLLOKOSA-N 0 0 264.328 3.436 50 30 CGEARN N#Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 ZINC000000140330 368299948 /nfs/dbraw/zinc/29/99/48/368299948.db2.gz NDPXYMHLKZRGIS-UHFFFAOYSA-N 0 0 257.274 3.013 50 30 CGEARN COc1ccc(C(=O)ON=C2CSC(C)SC2)cc1 ZINC000000141512 368300870 /nfs/dbraw/zinc/30/08/70/368300870.db2.gz ZDFVSWBWQMBRGC-UHFFFAOYSA-N 0 0 297.401 3.034 50 30 CGEARN Cc1ccc(OCC(=O)Nc2ccccc2C#N)c(C)c1 ZINC000000444860 368367762 /nfs/dbraw/zinc/36/77/62/368367762.db2.gz ANXWOUDKWFSVOE-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN C=CCn1c2ccccc2nc1NC(=O)c1ccc(C)cc1 ZINC000000274181 368331208 /nfs/dbraw/zinc/33/12/08/368331208.db2.gz LGLRJCZKMYQNKY-UHFFFAOYSA-N 0 0 291.354 3.205 50 30 CGEARN N#CC1(C#N)[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1 ZINC000000407486 368359483 /nfs/dbraw/zinc/35/94/83/368359483.db2.gz VKIHOWLJPRHSCD-JKSUJKDBSA-N 0 0 272.307 3.316 50 30 CGEARN N#CC1(C#N)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000000407487 368360330 /nfs/dbraw/zinc/36/03/30/368360330.db2.gz VKIHOWLJPRHSCD-HZPDHXFCSA-N 0 0 272.307 3.316 50 30 CGEARN Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1 ZINC000000472112 368374058 /nfs/dbraw/zinc/37/40/58/368374058.db2.gz CSDHFPLBLAZQAS-UHFFFAOYSA-N 0 0 250.301 3.048 50 30 CGEARN N#Cc1c(N)n(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000000545993 368385270 /nfs/dbraw/zinc/38/52/70/368385270.db2.gz XQCNSHRRDWZUFO-UHFFFAOYSA-N 0 0 284.322 3.470 50 30 CGEARN 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/nfs/dbraw/zinc/99/94/68/541999468.db2.gz IRFSYLYJKJQLIR-XBMNAUMUSA-N 0 0 299.370 3.258 50 30 CGEARN C=CCNC(=O)c1ccc(-c2ccc(C)cc2)nc1C ZINC000257173332 190006104 /nfs/dbraw/zinc/00/61/04/190006104.db2.gz KCZWBSDPYMWDSK-UHFFFAOYSA-N 0 0 266.344 3.281 50 30 CGEARN COC[C@@H]1CC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000216362387 376163740 /nfs/dbraw/zinc/16/37/40/376163740.db2.gz QVAKXWLUKOLXJO-CQSZACIVSA-N 0 0 296.370 3.287 50 30 CGEARN COc1ccc2c(c1)O/C(=C/c1ccccc1[N+](=O)[O-])C2=O ZINC000230226349 376498735 /nfs/dbraw/zinc/49/87/35/376498735.db2.gz UJXSRHBNQGPXSW-OVCLIPMQSA-N 0 0 297.266 3.220 50 30 CGEARN N#Cc1ccc(/C=C\c2nccn2-c2ccccc2)nc1 ZINC000518459783 249281251 /nfs/dbraw/zinc/28/12/51/249281251.db2.gz DEODJEXXHSQRJR-HJWRWDBZSA-N 0 0 272.311 3.309 50 30 CGEARN O=c1[nH]c2ccc(N=Cc3ccc(Cl)cc3)cc2[nH]1 ZINC000252613488 377641786 /nfs/dbraw/zinc/64/17/86/377641786.db2.gz JCGAABZBDKMKJR-UHFFFAOYSA-N 0 0 271.707 3.260 50 30 CGEARN COc1cccc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000252629063 377644550 /nfs/dbraw/zinc/64/45/50/377644550.db2.gz TXSUSGRSADVYNX-UHFFFAOYSA-N 0 0 299.355 3.457 50 30 CGEARN O=[N+]([O-])c1cc(C=Nc2ccccc2F)ccc1[O-] ZINC000252635068 377644680 /nfs/dbraw/zinc/64/46/80/377644680.db2.gz WUKOLGVKWJFPAW-UHFFFAOYSA-N 0 0 260.224 3.190 50 30 CGEARN CCOC(=O)C(C)=NNc1cc(Cl)cc(Cl)c1 ZINC000253369553 377686323 /nfs/dbraw/zinc/68/63/23/377686323.db2.gz DYHLGDFFRYBLBD-UHFFFAOYSA-N 0 0 275.135 3.344 50 30 CGEARN C=CCn1c(C)csc1=Nc1ccc(C(C)=O)cc1 ZINC000254450452 377708146 /nfs/dbraw/zinc/70/81/46/377708146.db2.gz WNWSSDJVOBAXCC-UHFFFAOYSA-N 0 0 272.373 3.479 50 30 CGEARN O=[N+]([O-])c1ccc(N=Cc2ccc3c(c2)OCO3)cc1 ZINC000254607534 377710962 /nfs/dbraw/zinc/71/09/62/377710962.db2.gz VOMKKZGQKCDFIH-UHFFFAOYSA-N 0 0 270.244 3.074 50 30 CGEARN N#Cc1cccc(C(=O)NCc2ccc(-c3ccco3)o2)c1 ZINC000575609299 377921771 /nfs/dbraw/zinc/92/17/71/377921771.db2.gz SIRMCLCROHYMOH-UHFFFAOYSA-N 0 0 292.294 3.341 50 30 CGEARN C[C@]1(Cc2ccc(F)cc2)CCCN1c1cc(C#N)cnn1 ZINC000585098071 378396741 /nfs/dbraw/zinc/39/67/41/378396741.db2.gz IXVSLQSZWQDWTN-QGZVFWFLSA-N 0 0 296.349 3.089 50 30 CGEARN O=C1/C(=C\c2cccc(Br)c2)N2CCC1CC2 ZINC000032558253 296312966 /nfs/dbraw/zinc/31/29/66/296312966.db2.gz CYKPMYHINSDBBN-UKTHLTGXSA-N 0 0 292.176 3.085 50 30 CGEARN COc1ccc([C@@H](C#N)N2N=C(C)CC2(C)C)cc1 ZINC000000129766 169546774 /nfs/dbraw/zinc/54/67/74/169546774.db2.gz OLHVVELHLNIYFC-CQSZACIVSA-N 0 0 257.337 3.120 50 30 CGEARN COc1ccccc1NC(=S)NC1CCCC1 ZINC000000315466 169606103 /nfs/dbraw/zinc/60/61/03/169606103.db2.gz JNSWNSGVPTVELE-UHFFFAOYSA-N 0 0 250.367 3.336 50 30 CGEARN O=C1Nc2ccccc2C1=NN=c1ccc2ccccc2[nH]1 ZINC000013647406 284929819 /nfs/dbraw/zinc/92/98/19/284929819.db2.gz LNZKGYVKWCWFFL-UHFFFAOYSA-N 0 0 288.310 3.003 50 30 CGEARN CCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1 ZINC000000468003 169648683 /nfs/dbraw/zinc/64/86/83/169648683.db2.gz ACISXXPVTPOGDL-UHFFFAOYSA-N 0 0 295.342 3.490 50 30 CGEARN N#Cc1cc2c(nc1S[C@@H]1CCCC[C@H]1O)CCCC2 ZINC000000470694 169649248 /nfs/dbraw/zinc/64/92/48/169649248.db2.gz KPDVTMAEJRCBGV-HUUCEWRRSA-N 0 0 288.416 3.228 50 30 CGEARN N#Cc1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1 ZINC000004046783 184530469 /nfs/dbraw/zinc/53/04/69/184530469.db2.gz GFGMKAINADYSQS-UHFFFAOYSA-N 0 0 267.288 3.121 50 30 CGEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(O)c1 ZINC000004743003 296354449 /nfs/dbraw/zinc/35/44/49/296354449.db2.gz PNVIIWQARXXWQW-GXDHUFHOSA-N 0 0 296.351 3.284 50 30 CGEARN N#CCCN(CCC#N)Cc1csc(-c2ccoc2)n1 ZINC000096417416 256790161 /nfs/dbraw/zinc/79/01/61/256790161.db2.gz WQWRGVGFGHYEKD-UHFFFAOYSA-N 0 0 286.360 3.032 50 30 CGEARN N#C[C@H](c1cccc(Cl)c1)c1ccc(Cl)nn1 ZINC000001396393 169700984 /nfs/dbraw/zinc/70/09/84/169700984.db2.gz FBAMRNDHGNNZTF-SNVBAGLBSA-N 0 0 264.115 3.439 50 30 CGEARN C=CC[C@@H]1C(=O)c2ccccc2[C@@]1(O)c1ccccc1 ZINC000001426138 169704330 /nfs/dbraw/zinc/70/43/30/169704330.db2.gz UULVLFGFNGPQTQ-AEFFLSMTSA-N 0 0 264.324 3.311 50 30 CGEARN CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC#N ZINC000190684223 130134409 /nfs/dbraw/zinc/13/44/09/130134409.db2.gz KSRFPEDZWMJMDS-UHFFFAOYSA-N 0 0 256.271 3.140 50 30 CGEARN CCCCCCCOc1ccc(O)c(C#N)c1C#N ZINC000002022887 391913584 /nfs/dbraw/zinc/91/35/84/391913584.db2.gz GGRHBZPQLRFEOU-UHFFFAOYSA-N 0 0 258.321 3.485 50 30 CGEARN CCCNC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000003026076 391917564 /nfs/dbraw/zinc/91/75/64/391917564.db2.gz JQWHAZFZSADDNJ-VXLYETTFSA-N 0 0 292.342 3.202 50 30 CGEARN C=CCOc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004256626 391920474 /nfs/dbraw/zinc/92/04/74/391920474.db2.gz QPOGWPCQSCKPCP-UHFFFAOYSA-N 0 0 264.280 3.027 50 30 CGEARN C=CCn1cc(CNCc2ccc(F)cc2Cl)c(C)n1 ZINC000055132498 392096608 /nfs/dbraw/zinc/09/66/08/392096608.db2.gz PAAJFFPFVTVNFV-UHFFFAOYSA-N 0 0 293.773 3.460 50 30 CGEARN CN(CCCCNC(=O)C1(C#N)CCCC1)c1ccccc1 ZINC000056146962 392102739 /nfs/dbraw/zinc/10/27/39/392102739.db2.gz WSLLZEMHUICBAV-UHFFFAOYSA-N 0 0 299.418 3.103 50 30 CGEARN Cc1csc([C@@H](C#N)C(=O)Cc2cccc(C)c2)n1 ZINC000071862762 392191575 /nfs/dbraw/zinc/19/15/75/392191575.db2.gz YKWCUQNJYJJMCA-ZDUSSCGKSA-N 0 0 270.357 3.179 50 30 CGEARN C[C@H]1CO[C@@H](c2ccccc2)CN1C(=O)C1(C#N)CCCC1 ZINC000071894180 392192630 /nfs/dbraw/zinc/19/26/30/392192630.db2.gz UGHLTKBQEWVIDM-GOEBONIOSA-N 0 0 298.386 3.059 50 30 CGEARN Cc1nc(C)c(CN(CCC#N)Cc2cccnc2)s1 ZINC000085826602 392225219 /nfs/dbraw/zinc/22/52/19/392225219.db2.gz MIAMIDCAUSKUQD-UHFFFAOYSA-N 0 0 286.404 3.071 50 30 CGEARN C[C@H](C#N)Sc1nnc(CCCc2ccccc2)o1 ZINC000096430330 392253924 /nfs/dbraw/zinc/25/39/24/392253924.db2.gz VPGCHRPHTDTWBG-LLVKDONJSA-N 0 0 273.361 3.249 50 30 CGEARN C=CCc1c(C)[nH]c2cc(-c3ccc(C)cc3)nn2c1=O ZINC000100551061 392266758 /nfs/dbraw/zinc/26/67/58/392266758.db2.gz PTNAGGCRWMDWDK-UHFFFAOYSA-N 0 0 279.343 3.447 50 30 CGEARN CCCCOC(=O)c1cccc(OC)c1CCC=NO ZINC000252621481 393124287 /nfs/dbraw/zinc/12/42/87/393124287.db2.gz MZKVGIZFMXATGA-UHFFFAOYSA-N 0 0 279.336 3.045 50 30 CGEARN CC(C)=CCC/C(C)=C/CN1CCn2nc(C#N)cc2C1 ZINC000670439031 543154604 /nfs/dbraw/zinc/15/46/04/543154604.db2.gz HWXBNNQTJGOGQY-VIZOYTHASA-N 0 0 284.407 3.263 50 30 CGEARN CC1(C)CC(=O)C(=CNCc2cccc(Cl)c2)C(=O)C1 ZINC000103338059 397648559 /nfs/dbraw/zinc/64/85/59/397648559.db2.gz OTSZSSPSDVEBKA-UHFFFAOYSA-N 0 0 291.778 3.272 50 30 CGEARN Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)s1 ZINC000103504172 397648957 /nfs/dbraw/zinc/64/89/57/397648957.db2.gz GPZUMQBCHLTSKH-GFCCVEGCSA-N 0 0 284.340 3.018 50 30 CGEARN COc1ccc(C)c(/N=C/c2cccc(OC)c2O)c1 ZINC000044835917 397620178 /nfs/dbraw/zinc/62/01/78/397620178.db2.gz ALIAHAIMZCLHOW-LICLKQGHSA-N 0 0 271.316 3.468 50 30 CGEARN CC/N=C1/S/C(=C/c2ccccc2OC)C(=O)N1CC ZINC000100203473 397642773 /nfs/dbraw/zinc/64/27/73/397642773.db2.gz KTJQZJXWFUHYRM-ZVRISXNUSA-N 0 0 290.388 3.007 50 30 CGEARN C=C(C)C[C@@H](C/C=C/C)c1nc2ccccc2c(=O)n1N ZINC000209464121 397666524 /nfs/dbraw/zinc/66/65/24/397666524.db2.gz XFGSUSBOZUBOMC-MUBLQREKSA-N 0 0 283.375 3.126 50 30 CGEARN C=CCOc1ccc2c(c1)oc(=O)c1c2CCCC1 ZINC000001927121 169763880 /nfs/dbraw/zinc/76/38/80/169763880.db2.gz AJLLFCSZBTXSTD-UHFFFAOYSA-N 0 0 256.301 3.237 50 30 biogenic CGEARN CC(C)Cc1ccc([C@@H](C)C(=O)N=C2NCCS2)cc1 ZINC000002069495 169773512 /nfs/dbraw/zinc/77/35/12/169773512.db2.gz IWVKESZPDAZWSN-GFCCVEGCSA-N 0 0 290.432 3.208 50 30 CGEARN COc1cc(C#N)ccc1OCc1cccc(C)c1 ZINC000004825587 170024663 /nfs/dbraw/zinc/02/46/63/170024663.db2.gz COHPZZWHIYBPBO-UHFFFAOYSA-N 0 0 253.301 3.454 50 30 CGEARN C=CCOc1cccc(C(=O)Nc2cccc(C)n2)c1 ZINC000004841545 170028592 /nfs/dbraw/zinc/02/85/92/170028592.db2.gz HRPGAXWQFSYOIH-UHFFFAOYSA-N 0 0 268.316 3.207 50 30 CGEARN C=CCOc1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000004842550 170028762 /nfs/dbraw/zinc/02/87/62/170028762.db2.gz KUVFIXHIROUFPL-UHFFFAOYSA-N 0 0 281.355 3.224 50 30 CGEARN C=CCOc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000004868805 170033905 /nfs/dbraw/zinc/03/39/05/170033905.db2.gz XBHQFMZQKOTWFA-UHFFFAOYSA-N 0 0 297.310 3.232 50 30 CGEARN C=CCOc1ccc(C(=O)NCc2ccccc2OC)cc1 ZINC000004868656 170034301 /nfs/dbraw/zinc/03/43/01/170034301.db2.gz RZLTTXRLOWBMRQ-UHFFFAOYSA-N 0 0 297.354 3.190 50 30 CGEARN C=CCOc1cccc(C(=O)N2CCc3ccccc3C2)c1 ZINC000004870161 170035052 /nfs/dbraw/zinc/03/50/52/170035052.db2.gz UXQYLZXRXHNSNU-UHFFFAOYSA-N 0 0 293.366 3.450 50 30 CGEARN Cc1nc(Cl)cc(N=NC(C)c2ccccc2)n1 ZINC000004947066 170043962 /nfs/dbraw/zinc/04/39/62/170043962.db2.gz VTXYUERGKRKXHI-RQZCQDPDSA-N 0 0 260.728 3.275 50 30 CGEARN COC(=O)c1ccc(NN=Nc2ccccc2C#N)cc1 ZINC000004952258 170044786 /nfs/dbraw/zinc/04/47/86/170044786.db2.gz XDJFGWDWVMECAA-UHFFFAOYSA-N 0 0 280.287 3.456 50 30 CGEARN N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCC3)cc1 ZINC000005108479 170066727 /nfs/dbraw/zinc/06/67/27/170066727.db2.gz VAUAGZURBQJNHH-UHFFFAOYSA-N 0 0 277.323 3.309 50 30 CGEARN C[C@](C#N)(NC(=O)CSc1ccc(Cl)cc1)C1CC1 ZINC000005105937 170066875 /nfs/dbraw/zinc/06/68/75/170066875.db2.gz COSRODCDGVCFDT-CQSZACIVSA-N 0 0 294.807 3.241 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O ZINC000005215728 170076752 /nfs/dbraw/zinc/07/67/52/170076752.db2.gz WDFUQJQGHWCBMK-DHDCSXOGSA-N 0 0 267.284 3.097 50 30 biogenic CGEARN COc1ccc(NC(=NNc2cccc(C)c2)C(C)=O)cc1 ZINC000005394536 170094474 /nfs/dbraw/zinc/09/44/74/170094474.db2.gz IKOSBAYHELXREJ-UHFFFAOYSA-N 0 0 297.358 3.430 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 ZINC000005423246 170097530 /nfs/dbraw/zinc/09/75/30/170097530.db2.gz QIFZZXZSSXRDOT-NYYWCZLTSA-N 0 0 253.301 3.174 50 30 CGEARN Cc1cnnn1-c1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000005445554 170099745 /nfs/dbraw/zinc/09/97/45/170099745.db2.gz FQAGEOFKCLWXLN-KPKJPENVSA-N 0 0 289.338 3.472 50 30 CGEARN COCCCNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000005587670 170116610 /nfs/dbraw/zinc/11/66/10/170116610.db2.gz PIOPUUDWORYRLZ-UHFFFAOYSA-N 0 0 294.358 3.116 50 30 CGEARN N#Cc1cccc(C(=O)NCc2cccc(Cl)c2)c1 ZINC000005679204 170127509 /nfs/dbraw/zinc/12/75/09/170127509.db2.gz SZPLNXRLUWGPBX-UHFFFAOYSA-N 0 0 270.719 3.142 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCCCCCC1 ZINC000006335324 170193327 /nfs/dbraw/zinc/19/33/27/170193327.db2.gz HQWUJIZQXUOJAC-UHFFFAOYSA-N 0 0 259.309 3.237 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1cccc(OC)c1 ZINC000006729239 170234111 /nfs/dbraw/zinc/23/41/11/170234111.db2.gz KOSVGNDXIIBHBQ-UHFFFAOYSA-N 0 0 260.337 3.009 50 30 CGEARN C#CCOc1ccc(C(=O)Nc2ccccc2F)cc1 ZINC000006743787 170238967 /nfs/dbraw/zinc/23/89/67/170238967.db2.gz TVUUDMGVTZTDIE-UHFFFAOYSA-N 0 0 269.275 3.090 50 30 CGEARN C=CCNC(=O)c1sc(-c2ccc(C)cc2)nc1C ZINC000006760136 170241661 /nfs/dbraw/zinc/24/16/61/170241661.db2.gz WSZNAPLYLNACOJ-UHFFFAOYSA-N 0 0 272.373 3.343 50 30 CGEARN Cn1nccc1/C=C/C(=O)c1ccc2ccccc2c1 ZINC000006827494 170246737 /nfs/dbraw/zinc/24/67/37/170246737.db2.gz JVYKXXVOCFGNQB-CMDGGOBGSA-N 0 0 262.312 3.469 50 30 CGEARN COc1ccccc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000007042065 170263765 /nfs/dbraw/zinc/26/37/65/170263765.db2.gz SUBNZEYOQDFLQE-LBPRGKRZSA-N 0 0 295.342 3.006 50 30 CGEARN CNc1nnc(S[C@H](C#N)Cc2ccc(C)cc2)s1 ZINC000007103544 170267652 /nfs/dbraw/zinc/26/76/52/170267652.db2.gz SYVRGDAIDMIJOA-NSHDSACASA-N 0 0 290.417 3.115 50 30 CGEARN CCNc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000007245864 170273561 /nfs/dbraw/zinc/27/35/61/170273561.db2.gz BQKWBWNVEIXJGW-UHFFFAOYSA-N 0 0 276.390 3.134 50 30 CGEARN COc1ccc(C)cc1NC(=O)C1(C#N)CCCC1 ZINC000007334487 170278144 /nfs/dbraw/zinc/27/81/44/170278144.db2.gz ASORDCUXEABIAF-UHFFFAOYSA-N 0 0 258.321 3.026 50 30 CGEARN CCc1ccc(C(=O)Oc2ccc(C#N)cc2OC)cc1 ZINC000007406247 170283260 /nfs/dbraw/zinc/28/32/60/170283260.db2.gz ZLMBTXGOCDWQJV-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN CCCCC[C@@H](C)NC(=O)COc1ccc(C#N)cc1 ZINC000007813821 170304221 /nfs/dbraw/zinc/30/42/21/170304221.db2.gz VZGLJPMTNRYILY-CYBMUJFWSA-N 0 0 274.364 3.022 50 30 CGEARN CCn1cc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cn1 ZINC000009224902 170367752 /nfs/dbraw/zinc/36/77/52/170367752.db2.gz HEWUPJLZRPVHDY-DLBZAZTESA-N 0 0 293.374 3.291 50 30 CGEARN N#Cc1ccsc1NC(=O)c1ccccc1OC(F)F ZINC000014626512 170639314 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368839201 /nfs/dbraw/zinc/83/92/01/368839201.db2.gz BSTOCPNYJHXDNG-UHFFFAOYSA-N 0 0 294.339 3.262 50 30 CGEARN C=CCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 ZINC000025059915 368840883 /nfs/dbraw/zinc/84/08/83/368840883.db2.gz IJQOZHWFLOJSNK-UHFFFAOYSA-N 0 0 293.326 3.048 50 30 CGEARN CSc1ccccc1NCC(=O)Nc1cccc(C#N)c1 ZINC000028663625 368887956 /nfs/dbraw/zinc/88/79/56/368887956.db2.gz UGMKVVBJWGIUCP-UHFFFAOYSA-N 0 0 297.383 3.331 50 30 CGEARN C=CCNC(=O)[C@@H](C)Nc1ccc2c3c(cccc31)CC2 ZINC000028800280 368888686 /nfs/dbraw/zinc/88/86/86/368888686.db2.gz DARNEUDBXWSWEN-GFCCVEGCSA-N 0 0 280.371 3.041 50 30 CGEARN C=CCN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1 ZINC000030526351 368903647 /nfs/dbraw/zinc/90/36/47/368903647.db2.gz XRAZSXOYIKYTFD-UHFFFAOYSA-N 0 0 276.339 3.387 50 30 CGEARN COc1cccc(/N=C/c2ccc3c(c2)OCO3)c1 ZINC000025665792 368850790 /nfs/dbraw/zinc/85/07/90/368850790.db2.gz KPEPRLJGVNPRIJ-CXUHLZMHSA-N 0 0 255.273 3.175 50 30 CGEARN N#Cc1cccc(OCC(=O)NC2CCCCCCC2)c1 ZINC000036803535 369028692 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/nfs/dbraw/zinc/34/17/25/171341725.db2.gz CKUGYTPDMSGRAP-ZROIWOOFSA-N 0 0 297.383 3.061 50 30 CGEARN CNc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1[N+](=O)[O-] ZINC000022016438 171349711 /nfs/dbraw/zinc/34/97/11/171349711.db2.gz QJQMMYHAGMRMRM-FNORWQNLSA-N 0 0 286.287 3.434 50 30 CGEARN C#Cc1cccc(NC(=O)c2cc(F)cc(F)c2)c1 ZINC000022761009 171397744 /nfs/dbraw/zinc/39/77/44/171397744.db2.gz LDJSBCWANYHDPX-UHFFFAOYSA-N 0 0 257.239 3.198 50 30 CGEARN CCOc1ccc(Nc2oc(CC)nc2C#N)cc1 ZINC000027019687 171505815 /nfs/dbraw/zinc/50/58/15/171505815.db2.gz BFMPFAPKRAZIDX-UHFFFAOYSA-N 0 0 257.293 3.251 50 30 CGEARN COc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC ZINC000031939350 171665330 /nfs/dbraw/zinc/66/53/30/171665330.db2.gz DJKQOEXUDHHMJK-YVLHZVERSA-N 0 0 296.330 3.026 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc(C#N)cc2)cc1OC ZINC000033472164 171805081 /nfs/dbraw/zinc/80/50/81/171805081.db2.gz GAUGQJHOQWKOTH-UITAMQMPSA-N 0 0 293.322 3.472 50 30 CGEARN COc1ccc(C(=O)/C=C\c2ccc(O)c(OC)c2)cc1 ZINC000035301461 172115115 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/nfs/dbraw/zinc/32/67/15/174326715.db2.gz NBBNJCYDDLHSHL-UHFFFAOYSA-N 0 0 292.079 3.125 50 30 CGEARN CCOc1cccc(/C=N/c2ccc(C#N)cc2)c1O ZINC000044835991 175262813 /nfs/dbraw/zinc/26/28/13/175262813.db2.gz LOLXOKPLZYJIBQ-WOJGMQOQSA-N 0 0 266.300 3.413 50 30 CGEARN N#Cc1c(N2CCCCC2)nsc1-c1cccnc1 ZINC000046088253 175392324 /nfs/dbraw/zinc/39/23/24/175392324.db2.gz PNFLPXRSVAMYSZ-UHFFFAOYSA-N 0 0 270.361 3.067 50 30 CGEARN C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1cccc(C#N)c1 ZINC000071185021 176059962 /nfs/dbraw/zinc/05/99/62/176059962.db2.gz LUDSZGUPGYTSMP-SNVBAGLBSA-N 0 0 296.292 3.361 50 30 CGEARN C=C(C)CN(CC)Cc1nnc(-c2cccs2)o1 ZINC000071805261 176267019 /nfs/dbraw/zinc/26/70/19/176267019.db2.gz JBBRFNVOUVAOTJ-UHFFFAOYSA-N 0 0 263.366 3.196 50 30 CGEARN C[C@@](O)(CNc1ccc(C#N)cc1F)c1ccsc1 ZINC000077236563 177236918 /nfs/dbraw/zinc/23/69/18/177236918.db2.gz JAJSQTMQRSTQFG-CQSZACIVSA-N 0 0 276.336 3.078 50 30 CGEARN N#CCc1c(F)c(Br)ccc1Br ZINC000263623465 416524152 /nfs/dbraw/zinc/52/41/52/416524152.db2.gz HSFCBVJHQMIUOF-UHFFFAOYSA-N 0 0 292.933 3.417 50 30 CGEARN CC(C)Oc1ccc(CNc2ccc(C#N)cn2)cc1 ZINC000032803904 260146150 /nfs/dbraw/zinc/14/61/50/260146150.db2.gz KQOGYXDSQVUOMQ-UHFFFAOYSA-N 0 0 267.332 3.353 50 30 CGEARN O=C(/C=C\c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000037246045 260159256 /nfs/dbraw/zinc/15/92/56/260159256.db2.gz YYIXJQNHAYVYFI-KHPPLWFESA-N 0 0 253.257 3.491 50 30 CGEARN CCCN(CC#N)C(=O)c1cccc2ccccc21 ZINC000044373136 260645718 /nfs/dbraw/zinc/64/57/18/260645718.db2.gz FNGWSWZGQSRQNY-UHFFFAOYSA-N 0 0 252.317 3.216 50 30 CGEARN O=C1Oc2ccccc2C(=O)/C1=C/c1c[nH]c2ccccc12 ZINC000013132488 275027460 /nfs/dbraw/zinc/02/74/60/275027460.db2.gz QAAHPCIPFCTISV-ZROIWOOFSA-N 0 0 289.290 3.353 50 30 CGEARN C#CCN1c2ccccc2/C(=N/c2cccc(C)c2)C1=O ZINC000100145135 275382829 /nfs/dbraw/zinc/38/28/29/275382829.db2.gz UUCHRQDUURPGRU-ZPHPHTNESA-N 0 0 274.323 3.096 50 30 CGEARN C=C(C)[C@@H]1Cc2c(C)nn(C(=O)c3ccccc3)c2C1 ZINC000000517335 275418679 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/nfs/dbraw/zinc/36/09/27/277360927.db2.gz GCROCLFSUDFSTB-UHFFFAOYSA-N 0 0 290.942 3.092 50 30 CGEARN CC1(C)C[C@@]2(O[C@@H]2c2ccncc2)C(=O)c2ccccc21 ZINC000002168011 278375285 /nfs/dbraw/zinc/37/52/85/278375285.db2.gz MRRFXEFHRGVOAH-SJLPKXTDSA-N 0 0 279.339 3.456 50 30 CGEARN C[Si](C)(C)C#Cc1cc(F)nc(N2CCCC2)c1 ZINC000169794011 278574462 /nfs/dbraw/zinc/57/44/62/278574462.db2.gz IVFWWHMZDDTGTK-UHFFFAOYSA-N 0 0 262.404 3.050 50 30 CGEARN Cc1c(Cl)cccc1NN=C1C(=O)CC(C)(C)CC1=O ZINC000000068716 278599041 /nfs/dbraw/zinc/59/90/41/278599041.db2.gz ZJEPLICIFQPGFA-UHFFFAOYSA-N 0 0 292.766 3.375 50 30 CGEARN N#Cc1cnc(N2CCC[C@@H](C(F)(F)F)C2)c(Cl)c1 ZINC000069462875 279542781 /nfs/dbraw/zinc/54/27/81/279542781.db2.gz GHZANIHFYHPQQY-SECBINFHSA-N 0 0 289.688 3.385 50 30 CGEARN Cc1cc(/N=C/c2cc(Br)ccc2O)no1 ZINC000013130794 280292335 /nfs/dbraw/zinc/29/23/35/280292335.db2.gz FPFBEVQHLLUVKZ-AWNIVKPZSA-N 0 0 281.109 3.202 50 30 CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(F)cc1 ZINC000000102695 280331682 /nfs/dbraw/zinc/33/16/82/280331682.db2.gz MBHDCJLDOHEKIU-UHFFFAOYSA-N 0 0 252.244 3.288 50 30 CGEARN Cc1ccccc1/N=C1\NN=C(c2cccn2C)CS1 ZINC000023622509 281332609 /nfs/dbraw/zinc/33/26/09/281332609.db2.gz XLFZLWHSLISJSE-UHFFFAOYSA-N 0 0 284.388 3.062 50 30 CGEARN CC1(C)C[C@H](NC(=O)c2c[nH]c3cccnc32)C(C)(C)O1 ZINC000329849956 281334187 /nfs/dbraw/zinc/33/41/87/281334187.db2.gz NYIGFWLPIQQARX-LBPRGKRZSA-N 0 0 287.363 3.214 50 30 CGEARN Nc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F ZINC000002168599 295346594 /nfs/dbraw/zinc/34/65/94/295346594.db2.gz BMRANEJRVPFVBC-UHFFFAOYSA-N 0 0 269.119 3.396 50 30 CGEARN N#CC1(C#N)[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000001276647 303138967 /nfs/dbraw/zinc/13/89/67/303138967.db2.gz YBRVFKCQAJJXSR-HOTGVXAUSA-N 0 0 290.297 3.456 50 30 CGEARN NC(=S)NN=C1CCCCCCCCCCC1 ZINC000005413435 303353680 /nfs/dbraw/zinc/35/36/80/303353680.db2.gz KRNMZDAFSCNJKM-UHFFFAOYSA-N 0 0 255.431 3.480 50 30 CGEARN O=C(C=C1NC[C@@H](c2ccccc2)O1)c1ccccc1 ZINC000252497203 328105765 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170074767 /nfs/dbraw/zinc/07/47/67/170074767.db2.gz XGXAGVUXIZJTDX-UHFFFAOYSA-N 0 0 278.739 3.260 50 30 CGEARN C[C@@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)[C@@H]1C ZINC000005504738 170105537 /nfs/dbraw/zinc/10/55/37/170105537.db2.gz KZKBIQPJGJENQH-JMSVASOKSA-N 0 0 256.349 3.113 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C\c1cccc(O)c1)C2=O ZINC000005906398 170153284 /nfs/dbraw/zinc/15/32/84/170153284.db2.gz OPNAIBGYEYQYRL-SXGWCWSVSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN COc1ccc(C(=O)O/N=C2/CCCc3occc32)cc1 ZINC000006181841 170181095 /nfs/dbraw/zinc/18/10/95/170181095.db2.gz MEKBGLBLIDKWML-VKAVYKQESA-N 0 0 285.299 3.186 50 30 CGEARN O=c1[nH]c2ccc(/N=C/C=C/c3ccccc3)cc2[nH]1 ZINC000006227400 170184017 /nfs/dbraw/zinc/18/40/17/170184017.db2.gz OWQVPADCEPIOIO-CUQLSPFUSA-N 0 0 263.300 3.272 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C/c1c(F)cccc1Cl ZINC000006527232 170210291 /nfs/dbraw/zinc/21/02/91/170210291.db2.gz UVXZSGPHKZQJOE-VOTSOKGWSA-N 0 0 278.714 3.417 50 30 CGEARN Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(C)cc1 ZINC000006922776 170255389 /nfs/dbraw/zinc/25/53/89/170255389.db2.gz KONVRFIDFQMXMH-MDZDMXLPSA-N 0 0 254.333 3.241 50 30 CGEARN N#Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1 ZINC000007037125 170263294 /nfs/dbraw/zinc/26/32/94/170263294.db2.gz VVNLBKQDJODBDI-UHFFFAOYSA-N 0 0 280.371 3.113 50 30 CGEARN O=C(/C=C/c1cccc(F)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000007333665 170277719 /nfs/dbraw/zinc/27/77/19/170277719.db2.gz RPANDHMQRMIMSF-GQCTYLIASA-N 0 0 297.285 3.053 50 30 CGEARN N#Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 ZINC000007402255 170282683 /nfs/dbraw/zinc/28/26/83/170282683.db2.gz GBWXOSLYEWYDCT-UHFFFAOYSA-N 0 0 292.747 3.012 50 30 CGEARN N#CCSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1 ZINC000007789463 170303209 /nfs/dbraw/zinc/30/32/09/170303209.db2.gz UOCBIQWLINFMKJ-UHFFFAOYSA-N 0 0 295.371 3.377 50 30 CGEARN CC(=O)Nc1ccccc1OCc1cccc(C#N)c1 ZINC000007895524 170306851 /nfs/dbraw/zinc/30/68/51/170306851.db2.gz XSYRMEXOHPVMEU-UHFFFAOYSA-N 0 0 266.300 3.096 50 30 CGEARN CC(=O)c1ccc(Oc2cccc(C#N)c2)c([N+](=O)[O-])c1 ZINC000008063137 170317043 /nfs/dbraw/zinc/31/70/43/170317043.db2.gz MJWXVJUPHAIDOL-UHFFFAOYSA-N 0 0 282.255 3.461 50 30 CGEARN O=C1C=C(Nc2cccc(O)c2)C[C@H](c2ccco2)C1 ZINC000008674208 170345120 /nfs/dbraw/zinc/34/51/20/170345120.db2.gz HTXOATLPOPHASW-NSHDSACASA-N 0 0 269.300 3.428 50 30 CGEARN COc1cc(NC(=S)NC2CC2)c(OC)cc1Cl ZINC000008684258 170345491 /nfs/dbraw/zinc/34/54/91/170345491.db2.gz NFZZWDDVXJIKIV-UHFFFAOYSA-N 0 0 286.784 3.217 50 30 CGEARN COc1ccccc1NC(=O)/C=C/c1ccccc1C#N ZINC000008923897 170359248 /nfs/dbraw/zinc/35/92/48/170359248.db2.gz ZNQCTGNDOIAUFT-ZHACJKMWSA-N 0 0 278.311 3.219 50 30 CGEARN COc1cc(C#N)ccc1OCc1cn2cccc(C)c2n1 ZINC000009317771 170371987 /nfs/dbraw/zinc/37/19/87/170371987.db2.gz OSHXTQAKUGKIGS-UHFFFAOYSA-N 0 0 293.326 3.102 50 30 CGEARN Cc1ccc(NCC(=O)Nc2ccccc2C#N)c(F)c1 ZINC000010023949 170395924 /nfs/dbraw/zinc/39/59/24/170395924.db2.gz FMBVOWBQMTXRDV-UHFFFAOYSA-N 0 0 283.306 3.056 50 30 CGEARN C=CCNC(=O)c1sc2nc(C)cc(C)c2c1C ZINC000010055664 170396778 /nfs/dbraw/zinc/39/67/78/170396778.db2.gz KSBYDKPHVCSOKN-UHFFFAOYSA-N 0 0 260.362 3.137 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(OC)c1 ZINC000012419920 170487223 /nfs/dbraw/zinc/48/72/23/170487223.db2.gz SUKDSSOVVTVBDK-APSNUPSMSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN Cn1cc(C(=O)Nc2ccc(CC#N)cc2)c2ccccc21 ZINC000012539227 170495253 /nfs/dbraw/zinc/49/52/53/170495253.db2.gz QYOMYQWNZUSNSJ-UHFFFAOYSA-N 0 0 289.338 3.497 50 30 CGEARN C#Cc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 ZINC000012552067 170496994 /nfs/dbraw/zinc/49/69/94/170496994.db2.gz UWIJUMUEYSSEON-UHFFFAOYSA-N 0 0 280.327 3.068 50 30 CGEARN O=[N+]([O-])c1cc(C=NNc2ccccn2)ccc1Cl ZINC000013152261 170537196 /nfs/dbraw/zinc/53/71/96/170537196.db2.gz XKCHGPCQCNUQJH-OVCLIPMQSA-N 0 0 276.683 3.089 50 30 CGEARN CC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C ZINC000020218917 171082194 /nfs/dbraw/zinc/08/21/94/171082194.db2.gz CAPDLJNERASCSX-UHFFFAOYSA-N 0 0 265.316 3.076 50 30 CGEARN Cc1ccc([C@H](C)NC(=O)CCc2ccc(C#N)cc2)o1 ZINC000023306855 171419948 /nfs/dbraw/zinc/41/99/48/171419948.db2.gz CSMLQRQWZHCFQN-ZDUSSCGKSA-N 0 0 282.343 3.270 50 30 CGEARN N#Cc1cccc(C(=O)NCCc2cccc(Cl)c2)c1 ZINC000023612665 171424275 /nfs/dbraw/zinc/42/42/75/171424275.db2.gz ULBDEERZHJSYKE-UHFFFAOYSA-N 0 0 284.746 3.184 50 30 CGEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1F ZINC000023996288 171429996 /nfs/dbraw/zinc/42/99/96/171429996.db2.gz PHZMELXONKXGOU-NSHDSACASA-N 0 0 268.291 3.188 50 30 CGEARN C=C(C)c1nc(C#N)c(N=NCc2ccc(C)cc2)o1 ZINC000027562494 171522974 /nfs/dbraw/zinc/52/29/74/171522974.db2.gz YZEXFOCKQXUUPK-RQZCQDPDSA-N 0 0 266.304 3.334 50 30 CGEARN COc1ccc(CN=Nc2nc(C)c(C)s2)cc1 ZINC000031830121 171649006 /nfs/dbraw/zinc/64/90/06/171649006.db2.gz XTOXUXVZZDMFQW-ZSOIEALJSA-N 0 0 261.350 3.215 50 30 CGEARN N#Cc1ccc(CCC(=O)c2ccc(C#N)cc2)cc1 ZINC000039209292 174165754 /nfs/dbraw/zinc/16/57/54/174165754.db2.gz YBXPNGAPEHEQSF-UHFFFAOYSA-N 0 0 260.296 3.245 50 30 CGEARN CN(Cc1ccsc1)C(=O)Nc1cccc(C#N)c1 ZINC000040526250 174314034 /nfs/dbraw/zinc/31/40/34/174314034.db2.gz RRQWCLATCHJYQU-UHFFFAOYSA-N 0 0 271.345 3.284 50 30 CGEARN N#CCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1 ZINC000044846004 175264561 /nfs/dbraw/zinc/26/45/61/175264561.db2.gz DJNWXAKABDQHIG-UHFFFAOYSA-N 0 0 262.618 3.211 50 30 CGEARN C=C(C)CSc1nnc(C)n1Cc1ccccc1 ZINC000044865885 175267770 /nfs/dbraw/zinc/26/77/70/175267770.db2.gz SXBHWOUWLHVPFT-UHFFFAOYSA-N 0 0 259.378 3.303 50 30 CGEARN C[C@@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1 ZINC000071918576 176299738 /nfs/dbraw/zinc/29/97/38/176299738.db2.gz AGUOKWSOEMPAHD-LLVKDONJSA-N 0 0 268.341 3.317 50 30 CGEARN CC(C)Cn1nccc1NCc1cccc(C#N)c1 ZINC000075110410 176661328 /nfs/dbraw/zinc/66/13/28/176661328.db2.gz PCPCQSATHHKXHM-UHFFFAOYSA-N 0 0 254.337 3.023 50 30 CGEARN C=C(C)CN(CC)C(=O)CN(C)Cc1ccccc1Cl ZINC000048368011 416449727 /nfs/dbraw/zinc/44/97/27/416449727.db2.gz ZCBUJHJNPHPTPH-UHFFFAOYSA-N 0 0 294.826 3.196 50 30 CGEARN N#C[C@@H](C(=O)CCCc1ccccc1)c1ccccn1 ZINC000048540493 416454715 /nfs/dbraw/zinc/45/47/15/416454715.db2.gz OEBCRZYYNFMSRX-OAHLLOKOSA-N 0 0 264.328 3.281 50 30 CGEARN N#C[C@H](NC(=O)c1cnc2ccccc2c1)C1CCCCC1 ZINC000297707913 260132499 /nfs/dbraw/zinc/13/24/99/260132499.db2.gz XYHRJIFEDCXCBN-KRWDZBQOSA-N 0 0 293.370 3.437 50 30 CGEARN OCCC[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095682101 260556258 /nfs/dbraw/zinc/55/62/58/260556258.db2.gz WHNVWOCZLNZDCM-SCSAIBSYSA-N 0 0 278.114 3.227 50 30 CGEARN CCOc1ccc([C@@H](C)[NH2+]Cc2cc(C#N)n(C)c2C)cc1 ZINC000032860475 262378842 /nfs/dbraw/zinc/37/88/42/262378842.db2.gz RDKSWJXXUXKLNE-CYBMUJFWSA-N 0 0 297.402 3.455 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@@H]1/C=C\c1ccco1 ZINC000096133958 265329240 /nfs/dbraw/zinc/32/92/40/265329240.db2.gz JLFLGTFSIFIMLD-YDZSZYSISA-N 0 0 280.327 3.373 50 30 CGEARN COC(=O)[C@@H]1CCCC(=Cc2ccc(Cl)cc2)C1=O ZINC000051329886 277081961 /nfs/dbraw/zinc/08/19/61/277081961.db2.gz QSCHCEQTPXDQSD-YGNAEDSMSA-N 0 0 278.735 3.266 50 30 CGEARN CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 ZINC000005696412 277306402 /nfs/dbraw/zinc/30/64/02/277306402.db2.gz LPNQTQXPHBVZQB-PLYKVXEXSA-N 0 0 297.358 3.085 50 30 CGEARN CC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000033305719 277928705 /nfs/dbraw/zinc/92/87/05/277928705.db2.gz SVGXLCKBEUXCJJ-VBKFSLOCSA-N 0 0 286.352 3.090 50 30 CGEARN Cc1ccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)cc1 ZINC000097987483 278799160 /nfs/dbraw/zinc/79/91/60/278799160.db2.gz NVWKHOARUPESGL-MHWRWJLKSA-N 0 0 288.306 3.211 50 30 CGEARN Cc1ncsc1/C=C1/Cc2c(cccc2F)C1=O ZINC000096429863 279178844 /nfs/dbraw/zinc/17/88/44/279178844.db2.gz ANPZOJJXNZLTPE-TWGQIWQCSA-N 0 0 259.305 3.413 50 30 CGEARN N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000024986649 279513313 /nfs/dbraw/zinc/51/33/13/279513313.db2.gz BHWZRBQFNBKEAV-OLZOCXBDSA-N 0 0 296.292 3.409 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1)O2 ZINC000026461491 280260045 /nfs/dbraw/zinc/26/00/45/280260045.db2.gz AUCBNYLILZDZOH-ZROIWOOFSA-N 0 0 252.269 3.317 50 30 CGEARN COc1ccc([C@H]2O[C@]23CCc2ccccc2C3=O)cc1 ZINC000000163815 295251616 /nfs/dbraw/zinc/25/16/16/295251616.db2.gz CBVVFQBKKXIOPB-MSOLQXFVSA-N 0 0 280.323 3.334 50 30 CGEARN N#CCc1cc(Br)cc(OC(F)(F)F)c1 ZINC000071867325 526481132 /nfs/dbraw/zinc/48/11/32/526481132.db2.gz WWIWPXWPBQBQIO-UHFFFAOYSA-N 0 0 280.043 3.414 50 30 CGEARN O=C1/C(=C/c2ccc(C(F)(F)F)cc2)N2CCC1CC2 ZINC000039313393 304619199 /nfs/dbraw/zinc/61/91/99/304619199.db2.gz GCWSHHGVZLJEMR-LCYFTJDESA-N 0 0 281.277 3.341 50 30 CGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CCC2=O ZINC000254071265 300856804 /nfs/dbraw/zinc/85/68/04/300856804.db2.gz RZACPWSZIQKVDY-WTWWFLFCSA-N 0 0 298.382 3.042 50 30 CGEARN C#CCCC(=O)N(CCC)Cc1cccc(Cl)c1 ZINC000055283349 518247071 /nfs/dbraw/zinc/24/70/71/518247071.db2.gz MNFKQXVMKBQEEP-UHFFFAOYSA-N 0 0 263.768 3.492 50 30 CGEARN C(=CN=Nc1nncc(-c2ccccc2)n1)Cc1ccco1 ZINC000003033509 518371338 /nfs/dbraw/zinc/37/13/38/518371338.db2.gz FLTHRFGCZWSOHI-KGUOSTGJSA-N 0 0 291.314 3.243 50 30 CGEARN C=C(C)COc1ccc(C(=O)NCc2ccc(O)cc2)cc1 ZINC000055369345 518613211 /nfs/dbraw/zinc/61/32/11/518613211.db2.gz RJHPGDWWQZXUGB-UHFFFAOYSA-N 0 0 297.354 3.277 50 30 CGEARN C=CC(=O)N[C@H](C)Cc1cc(C)nn1-c1ccccc1 ZINC000328597482 518656246 /nfs/dbraw/zinc/65/62/46/518656246.db2.gz HUHQPOSWTHBYRA-GFCCVEGCSA-N 0 0 269.348 3.254 50 30 CGEARN C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)OC(C)C ZINC000055282530 518782062 /nfs/dbraw/zinc/78/20/62/518782062.db2.gz GZDOJCJGGQEDTE-CYBMUJFWSA-N 0 0 279.355 3.154 50 30 CGEARN C=CCN(Cc1nccn1CCOC)Cc1ccccc1C ZINC000055271583 518801413 /nfs/dbraw/zinc/80/14/13/518801413.db2.gz USSQRDCYOJSRGG-UHFFFAOYSA-N 0 0 299.418 3.026 50 30 CGEARN CCc1ccc(C(=O)N(CCC#N)CC2CC2)cc1 ZINC000069520430 523881426 /nfs/dbraw/zinc/88/14/26/523881426.db2.gz OBFJAKHZXRJKFY-UHFFFAOYSA-N 0 0 256.349 3.015 50 30 CGEARN Cc1ccccc1OCC(=O)Nc1ccc(CC#N)cc1 ZINC000000037217 525278874 /nfs/dbraw/zinc/27/88/74/525278874.db2.gz DHVAJXYVHBDPNP-UHFFFAOYSA-N 0 0 280.327 3.079 50 30 CGEARN N#CCN(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CC1 ZINC000067686875 526469228 /nfs/dbraw/zinc/46/92/28/526469228.db2.gz WGHXLKPBCUQZKT-UHFFFAOYSA-N 0 0 293.370 3.175 50 30 CGEARN CC(C)Oc1cc(O)ccc1NC(=O)C#Cc1ccccc1 ZINC000408514512 528127319 /nfs/dbraw/zinc/12/73/19/528127319.db2.gz IBOKBGIBOYNFOR-UHFFFAOYSA-N 0 0 295.338 3.170 50 30 CGEARN COc1cccc(/C=C\C(=O)c2ccc(C#N)cc2)c1OC ZINC000096021582 620547535 /nfs/dbraw/zinc/54/75/35/620547535.db2.gz COUATBQTFXPAJX-KHPPLWFESA-N 0 0 293.322 3.472 50 30 CGEARN CC(=CC(=O)C(F)(F)F)N[C@@H](C)c1ccccc1 ZINC000105309675 623429101 /nfs/dbraw/zinc/42/91/01/623429101.db2.gz OUOWCFZLVJYNHV-QROTZFDESA-N 0 0 257.255 3.372 50 30 CGEARN COc1cc(/C=C\C(=O)c2cccs2)ccc1O ZINC000033897672 624445867 /nfs/dbraw/zinc/44/58/67/624445867.db2.gz IXGTTYGTZMHCQJ-ALCCZGGFSA-N 0 0 260.314 3.358 50 30 CGEARN C[C@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)CC#N ZINC000818026286 632279938 /nfs/dbraw/zinc/27/99/38/632279938.db2.gz GYTWVQOLUPQLMU-AWEZNQCLSA-N 0 0 297.402 3.258 50 30 CGEARN CCC(Nc1ccccc1OC)=C1C(=O)CCCC1=O ZINC000000446856 640924083 /nfs/dbraw/zinc/92/40/83/640924083.db2.gz VLMNIZIFDYOQEC-UHFFFAOYSA-N 0 0 273.332 3.093 50 30 CGEARN N#Cc1ccc(C(=O)N2CC[C@H](c3ccsc3)C2)cc1 ZINC000675008169 799730633 /nfs/dbraw/zinc/73/06/33/799730633.db2.gz FWHBEWWSFBSQDK-AWEZNQCLSA-N 0 0 282.368 3.249 50 30 CGEARN N#Cc1c(NC(=O)c2cccc(F)c2)sc2c1CCC2 ZINC000004075647 230368446 /nfs/dbraw/zinc/36/84/46/230368446.db2.gz CVNRPVSUTJDJPJ-UHFFFAOYSA-N 0 0 286.331 3.500 50 30 CGEARN N#Cc1ccc(CN2CCCCCCCC2=O)cc1 ZINC000095523236 185003754 /nfs/dbraw/zinc/00/37/54/185003754.db2.gz ORLNRKCCZCNNEW-UHFFFAOYSA-N 0 0 256.349 3.241 50 30 CGEARN CC#CCCCCNc1cccc(-c2n[nH]c(C)n2)c1 ZINC000095945460 185038137 /nfs/dbraw/zinc/03/81/37/185038137.db2.gz QVDMODICIAMOLB-UHFFFAOYSA-N 0 0 268.364 3.386 50 30 CGEARN COc1cc(F)c(NCc2cc(C#N)cs2)cc1OC ZINC000095978155 185051503 /nfs/dbraw/zinc/05/15/03/185051503.db2.gz LITXWRCJLWYQJA-UHFFFAOYSA-N 0 0 292.335 3.388 50 30 CGEARN COc1cc(C(=O)/C=C\c2ccccc2F)ccc1O ZINC000096792752 185114993 /nfs/dbraw/zinc/11/49/93/185114993.db2.gz BJISXYFLYFYYCR-VURMDHGXSA-N 0 0 272.275 3.436 50 30 CGEARN N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000020518497 344891846 /nfs/dbraw/zinc/89/18/46/344891846.db2.gz KWBQFDMCWGGSEX-BRWVUGGUSA-N 0 0 288.366 3.017 50 30 CGEARN COc1ccc(/C=C2\COc3c(C)cccc3C2=O)cc1O ZINC000066407989 345292437 /nfs/dbraw/zinc/29/24/37/345292437.db2.gz OVTYVAMPDQEQOZ-MDWZMJQESA-N 0 0 296.322 3.368 50 30 CGEARN N#CCCOCc1ccc(O[C@H]2CCCCO2)cc1 ZINC000072233524 345407090 /nfs/dbraw/zinc/40/70/90/345407090.db2.gz JXGMYFCXYQFTCR-HNNXBMFYSA-N 0 0 261.321 3.022 50 30 CGEARN CC(C)N(C(=O)/C=C/c1ccccc1C#N)C1CCC1 ZINC000075145083 345496147 /nfs/dbraw/zinc/49/61/47/345496147.db2.gz SAIXUPCHCIYRLO-ZHACJKMWSA-N 0 0 268.360 3.361 50 30 CGEARN Cc1nc(SCCC#N)c(C#N)c(-c2ccccc2)n1 ZINC000075279002 345499962 /nfs/dbraw/zinc/49/99/62/345499962.db2.gz HHLDJZUSIVOGBB-UHFFFAOYSA-N 0 0 280.356 3.329 50 30 CGEARN CSCc1cccc(NC(=O)N(CCC#N)C2CC2)c1 ZINC000076069481 345532157 /nfs/dbraw/zinc/53/21/57/345532157.db2.gz ZSODDQJEIQQMGC-UHFFFAOYSA-N 0 0 289.404 3.460 50 30 CGEARN COc1ccc(/C=C2/COc3ccc(OC)cc3C2=O)cc1 ZINC000083263071 345726069 /nfs/dbraw/zinc/72/60/69/345726069.db2.gz PQPWBDKMCIKMHS-LCYFTJDESA-N 0 0 296.322 3.363 50 30 CGEARN CC(C)CCN(c1ccc(C#N)nn1)C1CCCC1 ZINC000170616180 346195456 /nfs/dbraw/zinc/19/54/56/346195456.db2.gz ZWSKZUSOULQONP-UHFFFAOYSA-N 0 0 258.369 3.143 50 30 CGEARN C=C(C)CN(C)C(=O)c1ccc(OC)cc1OC(C)C ZINC000188681472 346262475 /nfs/dbraw/zinc/26/24/75/346262475.db2.gz CBGRZGVWHZCZRW-UHFFFAOYSA-N 0 0 277.364 3.131 50 30 CGEARN N#CCCN(Cc1cc(F)ccc1Cl)C[C@H]1CCOC1 ZINC000225461702 346303837 /nfs/dbraw/zinc/30/38/37/346303837.db2.gz YYXFCKAKTMRURD-GFCCVEGCSA-N 0 0 296.773 3.231 50 30 CGEARN CCOC(=O)c1ccc(-c2ccccc2C#N)cc1 ZINC000085482132 179080138 /nfs/dbraw/zinc/08/01/38/179080138.db2.gz TVVQJLZUDQSXEA-UHFFFAOYSA-N 0 0 251.285 3.402 50 30 CGEARN CC(=O)N1c2ccccc2C(=O)C1=CNc1ccccc1 ZINC000100289329 185711478 /nfs/dbraw/zinc/71/14/78/185711478.db2.gz PTWZHGXHESUHBG-WJDWOHSUSA-N 0 0 278.311 3.189 50 30 CGEARN CCCCNc1oc(-c2ccccc2OC)nc1C#N ZINC000585152291 346725782 /nfs/dbraw/zinc/72/57/82/346725782.db2.gz LDGFSPAIKFJWRY-UHFFFAOYSA-N 0 0 271.320 3.434 50 30 CGEARN Cc1ccc([C@@H](C)N(C)c2nc(C)cc(C#N)n2)c(C)c1 ZINC000587405734 346742586 /nfs/dbraw/zinc/74/25/86/346742586.db2.gz WWCBXVWJKNPEOZ-CQSZACIVSA-N 0 0 280.375 3.471 50 30 CGEARN CN(C)N=C/C=C1/CCC/C(=C\c2ccccc2)C1=O ZINC000606347658 348176675 /nfs/dbraw/zinc/17/66/75/348176675.db2.gz ASEFUTGKYZZETR-ASWCBBKDSA-N 0 0 268.360 3.297 50 30 CGEARN NC(=O)[C@@H]1CCC[C@@H](/N=C\c2c(O)ccc3ccccc32)C1 ZINC000606443532 348184325 /nfs/dbraw/zinc/18/43/25/348184325.db2.gz DZIYUTZKBHACON-YEKKLBHNSA-N 0 0 296.370 3.008 50 30 CGEARN CC(C)n1nccc1/C=C\C(=O)c1cccc2c1OCO2 ZINC000606445616 348184624 /nfs/dbraw/zinc/18/46/24/348184624.db2.gz VLWMDAMWDHIHPD-SREVYHEPSA-N 0 0 284.315 3.089 50 30 CGEARN C=C1CCC(NC(=O)C2(c3ccccc3)CCOCC2)CC1 ZINC000618256857 349063498 /nfs/dbraw/zinc/06/34/98/349063498.db2.gz NFUQIWPQINWOME-UHFFFAOYSA-N 0 0 299.414 3.350 50 30 CGEARN C=C1CCC(NC(=O)[C@H](C)Oc2ccccc2F)CC1 ZINC000618257022 349063500 /nfs/dbraw/zinc/06/35/00/349063500.db2.gz PHIBCFBQPFMNAG-LBPRGKRZSA-N 0 0 277.339 3.208 50 30 CGEARN Cc1ccc(C#N)c(CCCOc2ccccc2)n1 ZINC000091829573 180266081 /nfs/dbraw/zinc/26/60/81/180266081.db2.gz RRQYYWFTODORJY-UHFFFAOYSA-N 0 0 252.317 3.273 50 30 CGEARN CCCN(CC#N)Cc1c[nH]nc1-c1cccc(C)c1 ZINC000092398276 180376999 /nfs/dbraw/zinc/37/69/99/180376999.db2.gz YBWVCKWXSCUFEL-UHFFFAOYSA-N 0 0 268.364 3.121 50 30 CGEARN N#Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 ZINC000001624762 283205218 /nfs/dbraw/zinc/20/52/18/283205218.db2.gz OPXRYADHJIJHHC-UHFFFAOYSA-N 0 0 259.264 3.021 50 30 CGEARN N#Cc1cnc(Sc2nc3cc(Cl)ccc3[nH]2)cn1 ZINC000120618045 370785992 /nfs/dbraw/zinc/78/59/92/370785992.db2.gz BFGMJJLPLDASKV-UHFFFAOYSA-N 0 0 287.735 3.029 50 30 CGEARN COc1ccccc1/C=C1\N=C(SC)SC1=O ZINC000000199160 368313630 /nfs/dbraw/zinc/31/36/30/368313630.db2.gz RHHUOHRPNOJEKI-CLFYSBASSA-N 0 0 265.359 3.029 50 30 CGEARN CC(C)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000347185 368344129 /nfs/dbraw/zinc/34/41/29/368344129.db2.gz YIMPUFQSJSRWLV-UHFFFAOYSA-N 0 0 294.354 3.129 50 30 CGEARN N#C[C@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1 ZINC000000358177 368347498 /nfs/dbraw/zinc/34/74/98/368347498.db2.gz LDAXQXGXEFYYAV-CHWSQXEVSA-N 0 0 280.352 3.142 50 30 CGEARN C=CCc1cc2c(C)c(CC)c(=O)oc2c(C)c1O ZINC000000383175 368353383 /nfs/dbraw/zinc/35/33/83/368353383.db2.gz SWFUDQLNWZGPGX-UHFFFAOYSA-N 0 0 258.317 3.406 50 30 CGEARN N#C[C@@H](Cc1cccnc1)C(=O)Nc1ccccc1Cl ZINC000000419700 368362728 /nfs/dbraw/zinc/36/27/28/368362728.db2.gz YGIHKPGMVBRTIX-GFCCVEGCSA-N 0 0 285.734 3.056 50 30 CGEARN C(=N/C[C@@H]1OCCc2ccccc21)\c1ccccc1 ZINC000000431928 368363779 /nfs/dbraw/zinc/36/37/79/368363779.db2.gz UIVPYFZVWXGRQI-BOFQVRIASA-N 0 0 251.329 3.420 50 30 CGEARN Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1 ZINC000000859425 368397731 /nfs/dbraw/zinc/39/77/31/368397731.db2.gz JKPPIEPRQABAAQ-CNHKJKLMSA-N 0 0 286.722 3.382 50 30 CGEARN C=CCN1C(=O)S/C(=C/c2cccc(C)c2)C1=O ZINC000000981937 368399227 /nfs/dbraw/zinc/39/92/27/368399227.db2.gz RXAYUBLNBJZZHC-FMIVXFBMSA-N 0 0 259.330 3.217 50 30 CGEARN COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)c(OC)c1 ZINC000000491271 368378995 /nfs/dbraw/zinc/37/89/95/368378995.db2.gz SUKDSSOVVTVBDK-FRKPEAEDSA-N 0 0 298.294 3.026 50 30 CGEARN COc1ccc(/N=C/c2cc(OC)ccc2O)cc1 ZINC000000500839 368380104 /nfs/dbraw/zinc/38/01/04/368380104.db2.gz OGHYEEAPQJOZCR-MHWRWJLKSA-N 0 0 257.289 3.160 50 30 CGEARN CCOC(=O)[C@H](C#N)[C@@H](c1ccco1)c1ccccc1 ZINC000000541652 368385573 /nfs/dbraw/zinc/38/55/73/368385573.db2.gz ZCSVYJDUUOXBIV-HIFRSBDPSA-N 0 0 269.300 3.114 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C/c1ccc(F)cc1 ZINC000000539424 368385640 /nfs/dbraw/zinc/38/56/40/368385640.db2.gz LRUJRAQGJJEHMX-VGOFMYFVSA-N 0 0 256.232 3.148 50 30 CGEARN COc1ccc([C@@H](CC#N)c2ccc3c(c2)OCO3)cc1 ZINC000000536102 368385658 /nfs/dbraw/zinc/38/56/58/368385658.db2.gz MEZQPVORNYLJSC-OAHLLOKOSA-N 0 0 281.311 3.469 50 30 CGEARN CN(C)/C=C1\C(=O)c2ccccc2[C@@H]1c1ccccc1 ZINC000001403149 368411585 /nfs/dbraw/zinc/41/15/85/368411585.db2.gz FWTFNAMUEBLLSF-WBILKINKSA-N 0 0 263.340 3.460 50 30 CGEARN O=C1C=CC(=O)C(c2ccc(-c3ccccc3)cc2)=C1 ZINC000001504345 368416127 /nfs/dbraw/zinc/41/61/27/368416127.db2.gz BXIBCAKDSIOWAN-UHFFFAOYSA-N 0 0 260.292 3.445 50 30 biogenic CGEARN CN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl ZINC000001384276 368409009 /nfs/dbraw/zinc/40/90/09/368409009.db2.gz RGCJSYSZVRNNLN-ONEGZZNKSA-N 0 0 278.661 3.012 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1O ZINC000002164909 368448137 /nfs/dbraw/zinc/44/81/37/368448137.db2.gz MMVSAFYNASLWOQ-OQLLNIDSSA-N 0 0 272.260 3.060 50 30 CGEARN C=CCNc1sc(C(=O)c2ccccc2)c(N)c1C#N ZINC000002351082 368451956 /nfs/dbraw/zinc/45/19/56/368451956.db2.gz IMABUQMITAWBGJ-UHFFFAOYSA-N 0 0 283.356 3.031 50 30 CGEARN CCOC(=O)N(CC)OC(=O)Nc1ccc(Cl)cc1 ZINC000002300538 368452101 /nfs/dbraw/zinc/45/21/01/368452101.db2.gz CMQJTFINVMGTDA-UHFFFAOYSA-N 0 0 286.715 3.282 50 30 CGEARN N#CCOc1ccc2c(c1)occ(-c1ccccc1)c2=O ZINC000002405925 368454731 /nfs/dbraw/zinc/45/47/31/368454731.db2.gz IDYIWGKZODLGAF-UHFFFAOYSA-N 0 0 277.279 3.362 50 30 biogenic CGEARN C=CCNC(=O)c1c(C)onc1-c1ccccc1Cl ZINC000002555599 368463874 /nfs/dbraw/zinc/46/38/74/368463874.db2.gz JJKIOISGKVHLDR-UHFFFAOYSA-N 0 0 276.723 3.219 50 30 CGEARN CCC[C@@H](O)C#C[C@](C)(O)c1ccc2ccccc2c1 ZINC000003156551 368493802 /nfs/dbraw/zinc/49/38/02/368493802.db2.gz KBVCLWTWULUYFW-MSOLQXFVSA-N 0 0 268.356 3.212 50 30 CGEARN O=C1CCCC(=O)C1=NNc1ccc(SC(F)F)cc1 ZINC000003171953 368495475 /nfs/dbraw/zinc/49/54/75/368495475.db2.gz CNCXISQIMXPOMZ-UHFFFAOYSA-N 0 0 298.314 3.091 50 30 CGEARN COc1ccc(C=NNc2nc3ccccc3s2)cc1O ZINC000003909467 368524587 /nfs/dbraw/zinc/52/45/87/368524587.db2.gz XYFHFTMMDCERTL-CXUHLZMHSA-N 0 0 299.355 3.457 50 30 CGEARN N#Cc1sc(NCc2cccs2)nc1Cl ZINC000004107402 368531336 /nfs/dbraw/zinc/53/13/36/368531336.db2.gz NHDRLZUKFIJVNP-UHFFFAOYSA-N 0 0 255.755 3.342 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1OC ZINC000004252587 368539898 /nfs/dbraw/zinc/53/98/98/368539898.db2.gz DQPDCCTVAXUNSG-CSKARUKUSA-N 0 0 284.311 3.306 50 30 CGEARN CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl ZINC000004320978 368543678 /nfs/dbraw/zinc/54/36/78/368543678.db2.gz YKUDWZBMGYWMMT-YRNVUSSQSA-N 0 0 279.723 3.445 50 30 CGEARN N#CC1(C(=O)N[C@@H]2CCCc3ccccc32)CCCC1 ZINC000007334474 368569905 /nfs/dbraw/zinc/56/99/05/368569905.db2.gz ZSNVOWZOVMKVCO-OAHLLOKOSA-N 0 0 268.360 3.264 50 30 CGEARN COc1ccc2[nH]c(=O)c(C=NC(C)(C)C)cc2c1 ZINC000009307308 368575345 /nfs/dbraw/zinc/57/53/45/368575345.db2.gz GJWOWUKJONQEFS-CXUHLZMHSA-N 0 0 258.321 3.166 50 30 CGEARN N#Cc1cccc(CSc2ncc3ccccn32)c1 ZINC000010535015 368583569 /nfs/dbraw/zinc/58/35/69/368583569.db2.gz NZIZHYZMVZSVDT-UHFFFAOYSA-N 0 0 265.341 3.498 50 30 CGEARN CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H]1CO1 ZINC000012351557 368607927 /nfs/dbraw/zinc/60/79/27/368607927.db2.gz JRMDRWOEBLIOTE-QWHCGFSZSA-N 0 0 269.385 3.249 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 ZINC000012420267 368613588 /nfs/dbraw/zinc/61/35/88/368613588.db2.gz CVEOFOQULTXCSE-NVNXTCNLSA-N 0 0 268.268 3.017 50 30 biogenic,in-vitro CGEARN CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 ZINC000012636976 368622457 /nfs/dbraw/zinc/62/24/57/368622457.db2.gz AGXCGBRUCXUNAZ-SXGWCWSVSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN S=c1[nH]c(-c2ccccc2)cn1N=Cc1ccncc1 ZINC000012732893 368624036 /nfs/dbraw/zinc/62/40/36/368624036.db2.gz STSPGLJKGBDFQP-UHFFFAOYSA-N 0 0 280.356 3.490 50 30 CGEARN C/C(=N\O)C(C)(C)NC(=O)Nc1ccc(Cl)cc1 ZINC000013115468 368643468 /nfs/dbraw/zinc/64/34/68/368643468.db2.gz QXWUNSOGVKRESQ-LZYBPNLTSA-N 0 0 269.732 3.090 50 30 CGEARN COCCCNC(=S)Nc1cccc(SC)c1 ZINC000013658737 368661179 /nfs/dbraw/zinc/66/11/79/368661179.db2.gz ZMRKWWGSTJDZNQ-UHFFFAOYSA-N 0 0 270.423 3.143 50 30 CGEARN Cc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000015580220 368698620 /nfs/dbraw/zinc/69/86/20/368698620.db2.gz NVDBBUCZTDRRNT-UHFFFAOYSA-N 0 0 275.695 3.069 50 30 CGEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)c(F)c1 ZINC000015695811 368701592 /nfs/dbraw/zinc/70/15/92/368701592.db2.gz DQLUABBMCURSLP-JTQLQIEISA-N 0 0 286.281 3.327 50 30 CGEARN C#CCOc1ccc(C(=O)N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000016576633 368714594 /nfs/dbraw/zinc/71/45/94/368714594.db2.gz WIYFQNIAOCYZGS-OKILXGFUSA-N 0 0 271.360 3.102 50 30 CGEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Sc1ncccn1 ZINC000016578207 368715205 /nfs/dbraw/zinc/71/52/05/368715205.db2.gz YBCWIZJOYYEDSV-RMJCRKKISA-N 0 0 274.389 3.478 50 30 CGEARN Cc1ccc(NC(=O)N(CCC#N)Cc2cccnc2)cc1 ZINC000016623367 368718431 /nfs/dbraw/zinc/71/84/31/368718431.db2.gz DWXLCGGOEFLYGE-UHFFFAOYSA-N 0 0 294.358 3.338 50 30 CGEARN CC(C)c1cc(C(=O)O[C@@H](C)C#N)c2ccccc2n1 ZINC000018024507 368737262 /nfs/dbraw/zinc/73/72/62/368737262.db2.gz FLKSRDRBCHZXPP-NSHDSACASA-N 0 0 268.316 3.427 50 30 CGEARN CNC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000124202709 370921135 /nfs/dbraw/zinc/92/11/35/370921135.db2.gz NSHCYVATBQINMY-UHFFFAOYSA-N 0 0 267.288 3.102 50 30 CGEARN CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N ZINC000019862844 368774512 /nfs/dbraw/zinc/77/45/12/368774512.db2.gz ROBPPIZXVRAKTK-UHFFFAOYSA-N 0 0 296.305 3.002 50 30 CGEARN COc1ccc(/C=N/N(C)c2ccccc2)cc1OC ZINC000023100113 368815666 /nfs/dbraw/zinc/81/56/66/368815666.db2.gz MWMPHCOEQVTURQ-SFQUDFHCSA-N 0 0 270.332 3.174 50 30 CGEARN CCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019900933 368777049 /nfs/dbraw/zinc/77/70/49/368777049.db2.gz QYELKTQTNXXSRV-UHFFFAOYSA-N 0 0 286.385 3.248 50 30 CGEARN C=C(C)c1nc(C#N)c(N=NCc2cccc(OC)c2)o1 ZINC000027562526 368872175 /nfs/dbraw/zinc/87/21/75/368872175.db2.gz GAASGSYSACMQTH-RQZCQDPDSA-N 0 0 282.303 3.034 50 30 CGEARN N#Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)c1 ZINC000027867908 368877167 /nfs/dbraw/zinc/87/71/67/368877167.db2.gz MEZXRTJSQQINRB-OLZOCXBDSA-N 0 0 296.292 3.409 50 30 CGEARN N#Cc1cccc(C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)c1 ZINC000027867915 368877455 /nfs/dbraw/zinc/87/74/55/368877455.db2.gz MEZXRTJSQQINRB-STQMWFEESA-N 0 0 296.292 3.409 50 30 CGEARN CCc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 ZINC000028350257 368884437 /nfs/dbraw/zinc/88/44/37/368884437.db2.gz MYIASGVSUUETQY-SILNSSARSA-N 0 0 293.414 3.405 50 30 CGEARN C[C@H](NC(=O)NOCc1ccccc1)c1ccc(C#N)cc1 ZINC000031105391 368911365 /nfs/dbraw/zinc/91/13/65/368911365.db2.gz ZWYGBBFHPYVFRW-ZDUSSCGKSA-N 0 0 295.342 3.050 50 30 CGEARN Brc1ccc(CN=Nc2nccs2)cc1 ZINC000031854289 368919960 /nfs/dbraw/zinc/91/99/60/368919960.db2.gz QGQNXVLNOTXTPM-QPEQYQDCSA-N 0 0 282.166 3.352 50 30 CGEARN CCCCCCCc1c(C)nc(N2CCCC2)[nH]c1=O ZINC000033356483 368963219 /nfs/dbraw/zinc/96/32/19/368963219.db2.gz SNNNVYDJTTUEOB-UHFFFAOYSA-N 0 0 277.412 3.191 50 30 CGEARN Cc1cc(C)c(C(=O)C=Cc2ccccc2F)c(=O)[nH]1 ZINC000033391154 368964306 /nfs/dbraw/zinc/96/43/06/368964306.db2.gz ZIVPCFVXQYRFRI-FPLPWBNLSA-N 0 0 271.291 3.027 50 30 CGEARN N#Cc1ccc(Nc2ccc(NC(=O)C3CC3)cc2)nc1 ZINC000036397285 369021255 /nfs/dbraw/zinc/02/12/55/369021255.db2.gz KVTLKKPTNWQYAK-UHFFFAOYSA-N 0 0 278.315 3.045 50 30 CGEARN C=C(Cl)CSc1nncn1-c1cccc(OC)c1 ZINC000036397881 369021259 /nfs/dbraw/zinc/02/12/59/369021259.db2.gz AMNLHLPYTKNBBD-UHFFFAOYSA-N 0 0 281.768 3.121 50 30 CGEARN N#Cc1ccc(/C=C\C(=O)c2nc3ccccc3[nH]2)cc1 ZINC000051123520 369446786 /nfs/dbraw/zinc/44/67/86/369446786.db2.gz REHWUEJEUHMEAN-KTKRTIGZSA-N 0 0 273.295 3.331 50 30 CGEARN CCCCCCCC(=O)Nc1ccccc1CC(N)=O ZINC000059025528 369577518 /nfs/dbraw/zinc/57/75/18/369577518.db2.gz FALCSFNFHUEGDI-UHFFFAOYSA-N 0 0 276.380 3.013 50 30 CGEARN CN(CC#N)C(=O)C1(c2cccc(Cl)c2)CCCC1 ZINC000060294266 369585923 /nfs/dbraw/zinc/58/59/23/369585923.db2.gz VSGNHRXGIFBQDA-UHFFFAOYSA-N 0 0 276.767 3.134 50 30 CGEARN C#CCOC(=O)c1csc(-c2ccc(Cl)s2)n1 ZINC000064206463 369651570 /nfs/dbraw/zinc/65/15/70/369651570.db2.gz HTHKNBCDFZTQSB-UHFFFAOYSA-N 0 0 283.761 3.315 50 30 CGEARN N#Cc1ccccc1-c1n[nH]c(CCc2ccccc2)n1 ZINC000065396398 369673073 /nfs/dbraw/zinc/67/30/73/369673073.db2.gz VNGVTNTTZUDXMQ-UHFFFAOYSA-N 0 0 274.327 3.129 50 30 CGEARN N#Cc1nccnc1NCC1(Sc2ccccc2)CC1 ZINC000068773246 369748049 /nfs/dbraw/zinc/74/80/49/369748049.db2.gz RAIUGVZUTKZISH-UHFFFAOYSA-N 0 0 282.372 3.085 50 30 CGEARN N#Cc1cccnc1N1CCC[C@@H]1c1ccc2c(c1)OCO2 ZINC000069557682 369762891 /nfs/dbraw/zinc/76/28/91/369762891.db2.gz YRASEKYUQKMVFO-CQSZACIVSA-N 0 0 293.326 3.023 50 30 CGEARN N#CC1(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CC1 ZINC000076041499 369926871 /nfs/dbraw/zinc/92/68/71/369926871.db2.gz AJSZMGJAUQVDQG-NWDGAFQWSA-N 0 0 295.169 3.269 50 30 CGEARN N#C[C@H]1CC[C@H](OC(=O)c2ccc(Br)cc2)C1 ZINC000089781092 370047672 /nfs/dbraw/zinc/04/76/72/370047672.db2.gz OKJVVLADQGQYAR-CABZTGNLSA-N 0 0 294.148 3.298 50 30 CGEARN N#CCCN(Cc1ccccn1)Cc1c(F)cccc1F ZINC000093100718 370109964 /nfs/dbraw/zinc/10/99/64/370109964.db2.gz BSRUIOBPRYDARQ-UHFFFAOYSA-N 0 0 287.313 3.276 50 30 CGEARN CCC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl ZINC000089949386 370052407 /nfs/dbraw/zinc/05/24/07/370052407.db2.gz LFHQUTFUNINCOT-RTXFEEFZSA-N 0 0 276.767 3.252 50 30 CGEARN N#Cc1cccc(S[C@@H](C(N)=O)c2ccc(F)cc2)c1 ZINC000095412686 370185006 /nfs/dbraw/zinc/18/50/06/370185006.db2.gz FGUZAEZOYQWOOZ-CQSZACIVSA-N 0 0 286.331 3.016 50 30 CGEARN CC(C)N(CC#N)Cc1cn(C)nc1C1CCCCC1 ZINC000097108431 370225833 /nfs/dbraw/zinc/22/58/33/370225833.db2.gz XTSXTUNJBJDYMO-UHFFFAOYSA-N 0 0 274.412 3.202 50 30 CGEARN C=C(Br)CN[C@H](CC)c1c(C)noc1C ZINC000097111144 370226105 /nfs/dbraw/zinc/22/61/05/370226105.db2.gz DGUREJNVYZENCN-SNVBAGLBSA-N 0 0 273.174 3.241 50 30 CGEARN Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NCC#N ZINC000097112150 370227879 /nfs/dbraw/zinc/22/78/79/370227879.db2.gz GKOISWQVYDVVDP-VIFPVBQESA-N 0 0 275.352 3.432 50 30 CGEARN COc1ccccc1NC(=O)/C=C\c1ccc(C#N)cc1 ZINC000097676084 370250095 /nfs/dbraw/zinc/25/00/95/370250095.db2.gz VSOQIENIOVGYLS-KHPPLWFESA-N 0 0 278.311 3.219 50 30 CGEARN C=CCCO[C@H](C)C(=O)O[C@@H](C)c1nc2ccccc2o1 ZINC000095461460 370198161 /nfs/dbraw/zinc/19/81/61/370198161.db2.gz QGSSFTZIKHDTTM-NWDGAFQWSA-N 0 0 289.331 3.413 50 30 CGEARN C/C(=C\C(=O)c1ccc(Br)cc1)N(C)C ZINC000100126201 370273091 /nfs/dbraw/zinc/27/30/91/370273091.db2.gz HATXBOWGZXQCMO-CMDGGOBGSA-N 0 0 268.154 3.097 50 30 CGEARN Cc1ccc2oc(=O)c(CC(=O)c3ccccc3)nc2c1 ZINC000100840743 370284407 /nfs/dbraw/zinc/28/44/07/370284407.db2.gz OVKBNSPEEQBQCO-GXDHUFHOSA-N 0 0 279.295 3.093 50 30 CGEARN CC1=CC(=O)C(=CNc2cccc(C(F)(F)F)c2)C(=O)O1 ZINC000100856150 370284447 /nfs/dbraw/zinc/28/44/47/370284447.db2.gz NQPNMZUQVJHQAR-XFFZJAGNSA-N 0 0 297.232 3.031 50 30 CGEARN C=CC[C@H](C)NC(=O)Cc1cccc(Br)c1 ZINC000116855280 370571258 /nfs/dbraw/zinc/57/12/58/370571258.db2.gz MVOAZXOFJBFVAC-JTQLQIEISA-N 0 0 282.181 3.072 50 30 CGEARN C[C@@H](O)C[C@H]1CCCN1c1ccc(C#N)c(C(F)(F)F)c1 ZINC000133311693 371242543 /nfs/dbraw/zinc/24/25/43/371242543.db2.gz XMDSXPDNTRCKBD-ZYHUDNBSSA-N 0 0 298.308 3.317 50 30 CGEARN N#Cc1ccc(F)c(CN2CCC[C@H](C(F)(F)F)C2)c1 ZINC000170620821 372642902 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392247705 /nfs/dbraw/zinc/24/77/05/392247705.db2.gz ARLMMAUXDFEJJR-UQCOIBPSSA-N 0 0 280.249 3.335 50 30 CGEARN C=CCCC(=O)NC[C@](C)(OC)c1cccc(Cl)c1 ZINC000096392289 392249135 /nfs/dbraw/zinc/24/91/35/392249135.db2.gz LZJULLVMXYZZNL-HNNXBMFYSA-N 0 0 281.783 3.284 50 30 CGEARN C=CCOCCCC(=O)N1CCc2c(Cl)cccc2C1 ZINC000096431211 392253766 /nfs/dbraw/zinc/25/37/66/392253766.db2.gz KVQSPFFKYAOUDP-UHFFFAOYSA-N 0 0 293.794 3.208 50 30 CGEARN C[C@H](NCCCC#N)c1nc(-c2ccc(Cl)cc2)no1 ZINC000097085781 392260720 /nfs/dbraw/zinc/26/07/20/392260720.db2.gz NKTIKECCHNZYFF-JTQLQIEISA-N 0 0 290.754 3.344 50 30 CGEARN C[C@@H](NCCCC#N)c1nc(-c2ccc(Cl)cc2)no1 ZINC000097085782 392261044 /nfs/dbraw/zinc/26/10/44/392261044.db2.gz NKTIKECCHNZYFF-SNVBAGLBSA-N 0 0 290.754 3.344 50 30 CGEARN CC1(C)CCC(C)(C)c2cc(C(=O)NCC#N)ccc21 ZINC000112045147 392381485 /nfs/dbraw/zinc/38/14/85/392381485.db2.gz QTWGKAVAHUDERX-UHFFFAOYSA-N 0 0 270.376 3.289 50 30 CGEARN C#CCOc1ccccc1NCc1ccc(OC)c(F)c1 ZINC000184638159 392765491 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ZINC000004864193 170032830 /nfs/dbraw/zinc/03/28/30/170032830.db2.gz UYLHZCMBDAICHZ-LICLKQGHSA-N 0 0 296.330 3.113 50 30 CGEARN COc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1OC ZINC000004905654 170038932 /nfs/dbraw/zinc/03/89/32/170038932.db2.gz QIYFRGBTMNMNNK-UHFFFAOYSA-N 0 0 299.286 3.227 50 30 CGEARN Cc1cc(C)c(CO)cc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004997329 170052215 /nfs/dbraw/zinc/05/22/15/170052215.db2.gz UMHMBNUOWKQYOO-RQZCQDPDSA-N 0 0 299.330 3.150 50 30 CGEARN CC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000005073812 170064320 /nfs/dbraw/zinc/06/43/20/170064320.db2.gz YPSUMYVDQYHCGH-AATRIKPKSA-N 0 0 257.245 3.457 50 30 CGEARN Cc1cccc(C)c1NC(=O)COc1ccc(C#N)cc1 ZINC000005108829 170066591 /nfs/dbraw/zinc/06/65/91/170066591.db2.gz JORUITISSKLFFN-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN COc1cc(/N=C\c2ccccc2O)cc(OC)c1OC ZINC000005286870 170083259 /nfs/dbraw/zinc/08/32/59/170083259.db2.gz VEAAQDRXFLSRKY-YVLHZVERSA-N 0 0 287.315 3.169 50 30 CGEARN COc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000005720953 170132771 /nfs/dbraw/zinc/13/27/71/170132771.db2.gz GMOVYFWFTSNAHY-JXMROGBWSA-N 0 0 283.283 3.500 50 30 CGEARN COc1cc(C#N)c(Br)cc1OC(C)C ZINC000005727339 170133877 /nfs/dbraw/zinc/13/38/77/170133877.db2.gz NGZGOZFFYWJHEG-UHFFFAOYSA-N 0 0 270.126 3.117 50 30 CGEARN Cc1nnc(C)n1/N=C/C(Cl)=C\c1ccccc1 ZINC000005886316 170150429 /nfs/dbraw/zinc/15/04/29/170150429.db2.gz HCGRPRORPQQUIS-TVXJZBATSA-N 0 0 260.728 3.009 50 30 CGEARN C/C(=N/OC(=O)c1cccc(Cl)c1)c1nccs1 ZINC000006261744 170186211 /nfs/dbraw/zinc/18/62/11/170186211.db2.gz QWJKIQCMGUZDAH-NVNXTCNLSA-N 0 0 280.736 3.378 50 30 CGEARN C=C(C)COc1ccc(C(=O)NC2CCCC2)cc1 ZINC000006744214 170238846 /nfs/dbraw/zinc/23/88/46/170238846.db2.gz FIGKZTSPDCGTJD-UHFFFAOYSA-N 0 0 259.349 3.314 50 30 CGEARN C=CCOc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 ZINC000006743835 170238875 /nfs/dbraw/zinc/23/88/75/170238875.db2.gz RAHWDRGQJVOEQR-UHFFFAOYSA-N 0 0 297.354 3.441 50 30 CGEARN CNC(=O)c1ccc(NC(=NC(C)C)c2ccccc2)cc1 ZINC000006822168 170246551 /nfs/dbraw/zinc/24/65/51/170246551.db2.gz GHZBMQSZPFXAJW-UHFFFAOYSA-N 0 0 295.386 3.313 50 30 CGEARN N#Cc1cccc(CSc2nc3ncccc3o2)c1 ZINC000006915449 170255065 /nfs/dbraw/zinc/25/50/65/170255065.db2.gz JRPPFJKIWYEDFY-UHFFFAOYSA-N 0 0 267.313 3.387 50 30 CGEARN N#CC1(C(=O)Nc2ccc(Br)cc2)CCCC1 ZINC000007334605 170278166 /nfs/dbraw/zinc/27/81/66/170278166.db2.gz WAVXBANFYBNXDX-UHFFFAOYSA-N 0 0 293.164 3.472 50 30 CGEARN C[C@@H](Nc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007382730 170281080 /nfs/dbraw/zinc/28/10/80/170281080.db2.gz CWPXTIICUAOMNV-LLVKDONJSA-N 0 0 283.306 3.136 50 30 CGEARN COc1ccc(C)cc1COc1ccc(C#N)cc1OC ZINC000007836135 170304590 /nfs/dbraw/zinc/30/45/90/170304590.db2.gz GUGNWPTZQPGLLF-UHFFFAOYSA-N 0 0 283.327 3.463 50 30 CGEARN CCN(CC)c1ccc(NN=C(C#N)C(=N)SC)cc1 ZINC000008574627 170341336 /nfs/dbraw/zinc/34/13/36/170341336.db2.gz TYBSKJKKLPUHQR-BLOLUTEISA-N 0 0 289.408 3.165 50 30 CGEARN CCCCN1C(=O)C(C)=C(C)[C@H]1Nc1ccc(C#N)cc1 ZINC000009435013 170376677 /nfs/dbraw/zinc/37/66/77/170376677.db2.gz MKCSWIMJJOTJGJ-INIZCTEOSA-N 0 0 283.375 3.275 50 30 CGEARN C=CCOc1cc(OCC=C)c(C(C)=O)cc1C(C)=O ZINC000009434578 170376954 /nfs/dbraw/zinc/37/69/54/170376954.db2.gz SBCCXPXZTHMUKX-UHFFFAOYSA-N 0 0 274.316 3.221 50 30 CGEARN CN(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1 ZINC000009484737 170378614 /nfs/dbraw/zinc/37/86/14/170378614.db2.gz QKEYUWOVIAQROX-RAXLEYEMSA-N 0 0 298.367 3.159 50 30 CGEARN C=C(C)COc1ccccc1C(=O)NCc1ccco1 ZINC000009877662 170388385 /nfs/dbraw/zinc/38/83/85/170388385.db2.gz AOINCHCGVUPLAF-UHFFFAOYSA-N 0 0 271.316 3.165 50 30 CGEARN Cc1ccccc1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000009995917 170393690 /nfs/dbraw/zinc/39/36/90/170393690.db2.gz TXEVMKMTGZWKAW-UHFFFAOYSA-N 0 0 264.328 3.139 50 30 CGEARN O=C(ON=C1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000012137211 170470257 /nfs/dbraw/zinc/47/02/57/170470257.db2.gz HBYJKVLYOUMDBJ-UHFFFAOYSA-N 0 0 262.265 3.072 50 30 CGEARN CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000012641727 170502233 /nfs/dbraw/zinc/50/22/33/170502233.db2.gz CPTDYBYQWYZDQO-UHFFFAOYSA-N 0 0 296.286 3.168 50 30 CGEARN C#Cc1cccc(NC(=O)CCc2cccs2)c1 ZINC000012982343 170525350 /nfs/dbraw/zinc/52/53/50/170525350.db2.gz SBOIUTJKIUBBML-UHFFFAOYSA-N 0 0 255.342 3.301 50 30 CGEARN C=CCNc1nc2c(cnn2C)c(Nc2ccc(C)cc2)n1 ZINC000017042463 170723674 /nfs/dbraw/zinc/72/36/74/170723674.db2.gz VPPSQUVPWWXVQI-UHFFFAOYSA-N 0 0 294.362 3.013 50 30 CGEARN N#Cc1cccc(NC(=O)CCCOCc2ccccc2)c1 ZINC000020261412 171118692 /nfs/dbraw/zinc/11/86/92/171118692.db2.gz IZHBIZTXJRKOEY-UHFFFAOYSA-N 0 0 294.354 3.494 50 30 CGEARN Cc1ccccc1CO/N=C\c1n[nH]cc1Br ZINC000020458691 171208872 /nfs/dbraw/zinc/20/88/72/171208872.db2.gz MPLACVPYQFZLDY-CHHVJCJISA-N 0 0 294.152 3.031 50 30 CGEARN Cc1ccc(CN2CCN(/N=C\c3ccccc3)CC2)cc1 ZINC000022107528 171353162 /nfs/dbraw/zinc/35/31/62/171353162.db2.gz IYLYIQZUZPGQNN-HKWRFOASSA-N 0 0 293.414 3.147 50 30 CGEARN C=CCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2 ZINC000022317900 171384692 /nfs/dbraw/zinc/38/46/92/171384692.db2.gz KKIVKVNBKOZDKE-UHFFFAOYSA-N 0 0 293.388 3.318 50 30 CGEARN COc1ccc([C@H]2CCCN2C[C@H](C#N)CCC#N)cc1 ZINC000025227511 171451198 /nfs/dbraw/zinc/45/11/98/171451198.db2.gz KAVMDBDEUVUQQM-WMLDXEAASA-N 0 0 283.375 3.276 50 30 CGEARN CCOP(=O)(/N=C1\SC[C@@H](C)S1)OCC ZINC000025722449 171464597 /nfs/dbraw/zinc/46/45/97/171464597.db2.gz LTQSAUHRSCMPLD-BDGYDECCSA-N 0 0 269.328 3.392 50 30 in-vitro CGEARN COc1ccc(/C=C\C(=O)Nc2ccccc2C#N)cc1 ZINC000033328858 171784616 /nfs/dbraw/zinc/78/46/16/171784616.db2.gz FKRONPYWCJLHMN-FLIBITNWSA-N 0 0 278.311 3.219 50 30 CGEARN Cc1cc(CCCOc2c(C)cc(C#N)cc2C)on1 ZINC000034414814 171838918 /nfs/dbraw/zinc/83/89/18/171838918.db2.gz NTPDIYPZAUXUOM-UHFFFAOYSA-N 0 0 270.332 3.483 50 30 CGEARN CC(=O)Nc1sc(SCC#N)nc1-c1ccccc1 ZINC000035681843 172353556 /nfs/dbraw/zinc/35/35/56/172353556.db2.gz QFYFUPQKQDXHDT-UHFFFAOYSA-N 0 0 289.385 3.384 50 30 CGEARN COc1ccccc1NC(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000036397967 172634988 /nfs/dbraw/zinc/63/49/88/172634988.db2.gz YKEIWFJVGSFWKI-GFCCVEGCSA-N 0 0 295.342 3.450 50 30 CGEARN C=CCNC(=O)Nc1nc2ccc(SC)cc2s1 ZINC000038671461 174151647 /nfs/dbraw/zinc/15/16/47/174151647.db2.gz FYZXSNJQDGODCH-UHFFFAOYSA-N 0 0 279.390 3.326 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCCC2)cc1C(F)(F)F ZINC000078938084 177407616 /nfs/dbraw/zinc/40/76/16/177407616.db2.gz UTEYKELNCHOLOQ-UHFFFAOYSA-N 0 0 283.253 3.205 50 30 CGEARN C=CCNC(=O)Nc1cccnc1Oc1ccccc1 ZINC000048488143 416454887 /nfs/dbraw/zinc/45/48/87/416454887.db2.gz CZUFYKLJWBGQSY-UHFFFAOYSA-N 0 0 269.304 3.181 50 30 CGEARN N=C(NOC(=O)c1cccc2ccccc21)c1ccccc1 ZINC000004682064 260016029 /nfs/dbraw/zinc/01/60/29/260016029.db2.gz GJOCCUASYPLRGF-UHFFFAOYSA-N 0 0 290.322 3.317 50 30 CGEARN C[C@@H]1CC[C@H](NC(=O)NCCc2ccccc2O)C[C@H]1C ZINC000330819785 264047025 /nfs/dbraw/zinc/04/70/25/264047025.db2.gz CWJIRJZTOBAXKY-NFAWXSAZSA-N 0 0 290.407 3.263 50 30 CGEARN C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N ZINC000002863414 275747558 /nfs/dbraw/zinc/74/75/58/275747558.db2.gz NGYSKLXEAGZCTO-UHFFFAOYSA-N 0 0 263.366 3.029 50 30 CGEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1 ZINC000004840582 276934423 /nfs/dbraw/zinc/93/44/23/276934423.db2.gz UVSVKQLEVIAXCK-INIZCTEOSA-N 0 0 292.338 3.041 50 30 CGEARN CC(=O)CC[C@@H]1[C@H](C#N)[C@H](C(C)C)CC[C@]1(C)OC(C)=O ZINC000004321493 277943195 /nfs/dbraw/zinc/94/31/95/277943195.db2.gz OETYWDPXRCDDQP-HZMVEIRTSA-N 0 0 293.407 3.499 50 30 CGEARN CC(C)[C@H]1N(c2ccc([N+](=O)[O-])cc2C#N)CC12CCC2 ZINC000240668547 277974731 /nfs/dbraw/zinc/97/47/31/277974731.db2.gz HNGXXYXMKXORMF-OAHLLOKOSA-N 0 0 285.347 3.481 50 30 CGEARN CC(C)n1ncc2c1[C@H](NC(=O)C(F)F)CCC2 ZINC000328587380 278146251 /nfs/dbraw/zinc/14/62/51/278146251.db2.gz KCBGXTIAKRHUKE-SECBINFHSA-N 0 0 257.284 3.063 50 30 CGEARN Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C#N)c3N2)cc1 ZINC000002782684 278851471 /nfs/dbraw/zinc/85/14/71/278851471.db2.gz WWHORDBQQHWBOB-QWHCGFSZSA-N 0 0 288.301 3.426 50 30 CGEARN Cc1cccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)c1 ZINC000009691462 278909365 /nfs/dbraw/zinc/90/93/65/278909365.db2.gz USJAMXLFZQWIDU-GXDHUFHOSA-N 0 0 298.363 3.049 50 30 CGEARN N#Cc1cccc(C(F)(F)F)c1OC(F)(F)F ZINC000263624922 279532801 /nfs/dbraw/zinc/53/28/01/279532801.db2.gz VFEFVQOGZYIUKR-UHFFFAOYSA-N 0 0 255.117 3.476 50 30 CGEARN N#Cc1ccnc(N2CC3(CCCC3)[C@H]2c2ccccc2)n1 ZINC000334030474 279538125 /nfs/dbraw/zinc/53/81/25/279538125.db2.gz KNMSDLWSXODEBI-MRXNPFEDSA-N 0 0 290.370 3.470 50 30 CGEARN CCOc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 ZINC000000490727 279950669 /nfs/dbraw/zinc/95/06/69/279950669.db2.gz AGXCGBRUCXUNAZ-CXUHLZMHSA-N 0 0 282.295 3.407 50 30 CGEARN C[C@](O)(C#CC(O)(c1ccccc1)c1ccccc1)C1CC1 ZINC000001190318 280141440 /nfs/dbraw/zinc/14/14/40/280141440.db2.gz FDABQRSWSZZDJQ-IBGZPJMESA-N 0 0 292.378 3.087 50 30 CGEARN Cc1nn(C)c(C)c1[C@@H]1CCCN1c1cccc(F)c1C#N ZINC000075128683 293726657 /nfs/dbraw/zinc/72/66/57/293726657.db2.gz KWIAFLJRUXGVSZ-INIZCTEOSA-N 0 0 298.365 3.389 50 30 CGEARN Cc1ccc(S(=O)(=O)OC2C[C@H]3CC[C@@H](C2)S3)cc1 ZINC000016952624 301698183 /nfs/dbraw/zinc/69/81/83/301698183.db2.gz BSTBZKUOKRBCSE-YHWZYXNKSA-N 0 0 298.429 3.127 50 30 CGEARN N#Cc1cc2ccc1CCc1ccc(cc1[N+](=O)[O-])CC2 ZINC000003122322 303186830 /nfs/dbraw/zinc/18/68/30/303186830.db2.gz NHGLQFPGKNEQNS-UHFFFAOYSA-N 0 0 278.311 3.350 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccsc1 ZINC000001422981 326794470 /nfs/dbraw/zinc/79/44/70/326794470.db2.gz NBXDBRKEEFBECV-SNVBAGLBSA-N 0 0 276.357 3.422 50 30 CGEARN C=C[C@@]1(C)C[C@H](OCc2ccccc2)C[C@@H](OC)O1 ZINC000043762682 328754028 /nfs/dbraw/zinc/75/40/28/328754028.db2.gz LFNAZIZBLUOSTN-PMPSAXMXSA-N 0 0 262.349 3.299 50 30 CGEARN C[C@H](C#N)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000005359591 534290604 /nfs/dbraw/zinc/29/06/04/534290604.db2.gz SATJFMYTDYAZAP-MRVPVSSYSA-N 0 0 276.390 3.346 50 30 CGEARN C#CCN(C(=O)c1ccnc(SC)c1)C1CCCCC1 ZINC000068008129 518252483 /nfs/dbraw/zinc/25/24/83/518252483.db2.gz 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Cc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1 ZINC000001921455 368442153 /nfs/dbraw/zinc/44/21/53/368442153.db2.gz PVUJIYKVVXWKFX-CIOYMBLNSA-N 0 0 289.338 3.252 50 30 CGEARN N#CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 ZINC000002145965 368447825 /nfs/dbraw/zinc/44/78/25/368447825.db2.gz SGCWGDJXEREHOI-UHFFFAOYSA-N 0 0 277.279 3.362 50 30 CGEARN N#CC(N=Nc1ccc(Cl)cc1)=C(N)N1CCCCC1 ZINC000002257076 368451819 /nfs/dbraw/zinc/45/18/19/368451819.db2.gz RXFDLNWXSYKJNN-QFVQXBGYSA-N 0 0 289.770 3.095 50 30 CGEARN COc1cccc(/C=N/N=C/c2cccc(OC)c2)c1 ZINC000002546177 368463232 /nfs/dbraw/zinc/46/32/32/368463232.db2.gz FBNPHFBYHYNMHC-JYFOCSDGSA-N 0 0 268.316 3.157 50 30 CGEARN COCCCNc1oc(-c2ccccc2Cl)nc1C#N ZINC000002835360 368481537 /nfs/dbraw/zinc/48/15/37/368481537.db2.gz LRIRSUOVEOCOQR-UHFFFAOYSA-N 0 0 291.738 3.315 50 30 CGEARN CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003040124 368489294 /nfs/dbraw/zinc/48/92/94/368489294.db2.gz XRESUAPSHQUUOQ-UHFFFAOYSA-N 0 0 264.325 3.295 50 30 CGEARN 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Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C)CC1 ZINC000012987451 368638624 /nfs/dbraw/zinc/63/86/24/368638624.db2.gz FOAWADQZYINWMC-UHFFFAOYSA-N 0 0 297.358 3.123 50 30 CGEARN C=CCNC(=O)[C@@H](CC)Oc1cc(C)ccc1Cl ZINC000013326029 368649332 /nfs/dbraw/zinc/64/93/32/368649332.db2.gz IVPWOXKYBOQRDJ-GFCCVEGCSA-N 0 0 267.756 3.108 50 30 CGEARN COc1ccccc1/C=C/C(=O)c1ccc(C#N)cc1 ZINC000013987560 368672850 /nfs/dbraw/zinc/67/28/50/368672850.db2.gz LPQJXVBAZOUSDR-ZHACJKMWSA-N 0 0 263.296 3.463 50 30 CGEARN C=CCSc1nnc(NC(=O)C[C@@H]2C=CCC2)s1 ZINC000014633293 368684306 /nfs/dbraw/zinc/68/43/06/368684306.db2.gz DRQGBDMGZUQNQD-SECBINFHSA-N 0 0 281.406 3.111 50 30 CGEARN CC(C)(C#N)CC[S@@](=O)c1ccc(C(F)(F)F)cn1 ZINC000123363742 370911278 /nfs/dbraw/zinc/91/12/78/370911278.db2.gz CVCOXTPZTMGAOW-IBGZPJMESA-N 0 0 290.310 3.148 50 30 CGEARN COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N ZINC000019571556 368757268 /nfs/dbraw/zinc/75/72/68/368757268.db2.gz SRHTVXRBPHUEGQ-UHFFFAOYSA-N 0 0 265.316 3.088 50 30 CGEARN CN(Cc1ccsc1)C(=O)CCc1ccc(C#N)cc1 ZINC000024616923 368833043 /nfs/dbraw/zinc/83/30/43/368833043.db2.gz PMWBNWLLHWXXSV-UHFFFAOYSA-N 0 0 284.384 3.211 50 30 CGEARN N#Cc1ccccc1Oc1ccc2c(c1)CCC(=O)N2 ZINC000020077480 368798039 /nfs/dbraw/zinc/79/80/39/368798039.db2.gz VFRRLZNISOKYKF-UHFFFAOYSA-N 0 0 264.284 3.235 50 30 CGEARN C=CCNC(=O)[C@H](C)Nc1ccc2c3c(cccc31)CC2 ZINC000028800282 368889281 /nfs/dbraw/zinc/88/92/81/368889281.db2.gz DARNEUDBXWSWEN-LBPRGKRZSA-N 0 0 280.371 3.041 50 30 CGEARN CCOc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O ZINC000034499111 368975583 /nfs/dbraw/zinc/97/55/83/368975583.db2.gz XDXGFTCQRAQEEG-UHFFFAOYSA-N 0 0 289.722 3.117 50 30 CGEARN CC(C)=NOCc1c(F)c(F)c(F)c(F)c1F ZINC000032221855 368929434 /nfs/dbraw/zinc/92/94/34/368929434.db2.gz DLIFNTQMBOCKTL-UHFFFAOYSA-N 0 0 253.170 3.295 50 30 CGEARN COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(F)cc32)cc1 ZINC000032646553 368939862 /nfs/dbraw/zinc/93/98/62/368939862.db2.gz ZXKNDKPGZMPALD-ZROIWOOFSA-N 0 0 297.285 3.053 50 30 CGEARN Cc1nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)no1 ZINC000032907690 368951176 /nfs/dbraw/zinc/95/11/76/368951176.db2.gz MWJSNCCIRQSWHR-UHFFFAOYSA-N 0 0 278.271 3.104 50 30 CGEARN N#CCCn1cc(/C=C/C(=O)N2CCCC2)c2ccccc21 ZINC000032975573 368955030 /nfs/dbraw/zinc/95/50/30/368955030.db2.gz RZXSKOVBHBWYAQ-CMDGGOBGSA-N 0 0 293.370 3.191 50 30 CGEARN CC[C@H](C)Oc1cc(CNc2cnccc2C#N)ccn1 ZINC000225601240 189759090 /nfs/dbraw/zinc/75/90/90/189759090.db2.gz LQIJEGFVQRAQGK-LBPRGKRZSA-N 0 0 282.347 3.138 50 30 CGEARN C#Cc1cccc(NC(=O)c2c(F)cccc2F)c1 ZINC000041636796 369195089 /nfs/dbraw/zinc/19/50/89/369195089.db2.gz MOJKFDFAMUGPPW-UHFFFAOYSA-N 0 0 257.239 3.198 50 30 CGEARN N#Cc1ccc(NCCc2coc(-c3ccccc3)n2)nc1 ZINC000058161213 369556805 /nfs/dbraw/zinc/55/68/05/369556805.db2.gz OXWYTNOJOMIBPQ-UHFFFAOYSA-N 0 0 290.326 3.263 50 30 CGEARN CC(C)c1noc(CN(Cc2ccc(C#N)cc2)C(C)C)n1 ZINC000058289827 369562076 /nfs/dbraw/zinc/56/20/76/369562076.db2.gz UZKBWOFUQFVQAH-UHFFFAOYSA-N 0 0 298.390 3.475 50 30 CGEARN CC(C)c1nnc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)[nH]1 ZINC000058329971 369563450 /nfs/dbraw/zinc/56/34/50/369563450.db2.gz JNKMASIQJVGENI-GFCCVEGCSA-N 0 0 299.334 3.034 50 30 CGEARN C=C(Br)CNC(=O)c1c(F)cccc1Cl ZINC000058393763 369567747 /nfs/dbraw/zinc/56/77/47/369567747.db2.gz OAQLDLFSMNXBNL-UHFFFAOYSA-N 0 0 292.535 3.118 50 30 CGEARN N#Cc1c(N)nc(-c2ccc(F)c(F)c2)cc1C1CC1 ZINC000067967777 369737214 /nfs/dbraw/zinc/73/72/14/369737214.db2.gz NNTGBUCRQTUELE-UHFFFAOYSA-N 0 0 271.270 3.358 50 30 CGEARN C[C@H](NC(=O)COC1CCCCC1)c1ccc(C#N)cc1 ZINC000069530396 369763363 /nfs/dbraw/zinc/76/33/63/369763363.db2.gz IVTNIDFKOLTLPT-ZDUSSCGKSA-N 0 0 286.375 3.085 50 30 CGEARN CSCCCn1ccnc1-c1cccc(C#N)c1 ZINC000071767892 369810523 /nfs/dbraw/zinc/81/05/23/369810523.db2.gz TWXJNFCNXMAFBD-UHFFFAOYSA-N 0 0 257.362 3.175 50 30 CGEARN CSc1ccc(C)c(C(=O)N(C)[C@@H](C)CC#N)c1 ZINC000069978050 369776264 /nfs/dbraw/zinc/77/62/64/369776264.db2.gz ZBNCRHFIMREQJD-NSHDSACASA-N 0 0 262.378 3.091 50 30 CGEARN Cc1cccnc1[C@@H](NC(=O)c1cccc(C#N)c1)C(C)C ZINC000079358079 369967577 /nfs/dbraw/zinc/96/75/77/369967577.db2.gz GJHUUUXJSYCGBD-INIZCTEOSA-N 0 0 293.370 3.389 50 30 CGEARN Cc1nc2ccccn2c1COc1ccccc1C#N ZINC000076040555 369927200 /nfs/dbraw/zinc/92/72/00/369927200.db2.gz VJRDDXLJVXJISU-UHFFFAOYSA-N 0 0 263.300 3.093 50 30 CGEARN N#Cc1csc(/C=C/c2ccc([N+](=O)[O-])cn2)c1 ZINC000084503547 370013140 /nfs/dbraw/zinc/01/31/40/370013140.db2.gz AAYGJFWXAKVAHN-DUXPYHPUSA-N 0 0 257.274 3.093 50 30 CGEARN N#CCCN(CCC(F)(F)F)C(=O)[C@H]1CC=CCC1 ZINC000088219937 370031714 /nfs/dbraw/zinc/03/17/14/370031714.db2.gz CSADFFPUWPEVSX-NSHDSACASA-N 0 0 274.286 3.037 50 30 CGEARN CCCn1c2ccccc2nc1CN(C)[C@@H](C)CC#N ZINC000093090638 370107957 /nfs/dbraw/zinc/10/79/57/370107957.db2.gz PTKIQSFFMVOWFA-ZDUSSCGKSA-N 0 0 270.380 3.180 50 30 CGEARN N#Cc1ccc(CNc2ccccc2OCC(F)F)o1 ZINC000097015960 370216260 /nfs/dbraw/zinc/21/62/60/370216260.db2.gz ILFMLWLOBWXKHM-UHFFFAOYSA-N 0 0 278.258 3.407 50 30 CGEARN C=C(Br)CN[C@H](C)c1csc(CC)n1 ZINC000097112235 370227341 /nfs/dbraw/zinc/22/73/41/370227341.db2.gz VJRZNJFLSBJSHL-MRVPVSSYSA-N 0 0 275.215 3.265 50 30 CGEARN CC(C)Oc1ccc(C#N)cc1NCc1cccnc1 ZINC000097235416 370236649 /nfs/dbraw/zinc/23/66/49/370236649.db2.gz WSDOIAKRGNINHB-UHFFFAOYSA-N 0 0 267.332 3.353 50 30 CGEARN N#Cc1cnn2cc(/C=C/C3CCCCC3)cnc12 ZINC000096136015 370204052 /nfs/dbraw/zinc/20/40/52/370204052.db2.gz QIUCZXMPYUXGLU-VOTSOKGWSA-N 0 0 252.321 3.194 50 30 CGEARN Oc1ccc2ccccc2c1/C=N/C[C@@H]1CCCO1 ZINC000100039985 370270479 /nfs/dbraw/zinc/27/04/79/370270479.db2.gz YDNZNCPBDSCZFD-HNEYUBDGSA-N 0 0 255.317 3.143 50 30 CGEARN Cc1oc(/N=C/c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000100174871 370272366 /nfs/dbraw/zinc/27/23/66/370272366.db2.gz MCRUVJHIDCKGLF-REZTVBANSA-N 0 0 268.272 3.247 50 30 CGEARN CCCCNC1=C(C(=O)CCC)C(=O)CC(C)(C)C1 ZINC000100319162 370276091 /nfs/dbraw/zinc/27/60/91/370276091.db2.gz LNEHANBXOAZCRU-UHFFFAOYSA-N 0 0 265.397 3.389 50 30 CGEARN C[C@H](Oc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000019295819 541854367 /nfs/dbraw/zinc/85/43/67/541854367.db2.gz TUFHKDPUUPICDY-ZDUSSCGKSA-N 0 0 280.327 3.159 50 30 CGEARN N#CCCCOc1cccnc1NCc1ccccc1 ZINC000162233603 372381763 /nfs/dbraw/zinc/38/17/63/372381763.db2.gz QSBBBKBXFFPIJG-UHFFFAOYSA-N 0 0 267.332 3.376 50 30 CGEARN C[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(/C(=N/O)C1)C2(C)C ZINC000169313308 372629914 /nfs/dbraw/zinc/62/99/14/372629914.db2.gz SJHUAJBYDXCEGC-DTAIQWDHSA-N 0 0 292.423 3.434 50 30 CGEARN CCC1(CC)CCCN(C(=O)C2(C#N)CCOCC2)CC1 ZINC000170605684 372640916 /nfs/dbraw/zinc/64/09/16/372640916.db2.gz PUQXNPXWEKCMKG-UHFFFAOYSA-N 0 0 292.423 3.126 50 30 CGEARN N#CC1(N(C(=O)/C=C/c2cccc(F)c2)C2CC2)CCC1 ZINC000170610471 372642827 /nfs/dbraw/zinc/64/28/27/372642827.db2.gz ZMOBUMTXEZAEQL-VMPITWQZSA-N 0 0 284.334 3.276 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1nc(C)c(C)s1 ZINC000170620067 372643823 /nfs/dbraw/zinc/64/38/23/372643823.db2.gz DWEDYAZHPBHHES-UHFFFAOYSA-N 0 0 253.371 3.190 50 30 CGEARN C[C@H]1CCc2c(C#N)c(=O)[nH]c(-c3ccccc3)c2C1 ZINC000170621868 372644074 /nfs/dbraw/zinc/64/40/74/372644074.db2.gz STMFMZHIVOAQHR-NSHDSACASA-N 0 0 264.328 3.038 50 30 CGEARN COC(=O)[C@H]1O[C@]1(C)c1ccc(OCc2ccccc2)cc1 ZINC000059442505 541883242 /nfs/dbraw/zinc/88/32/42/541883242.db2.gz HVUYKITWZNPBOJ-SJLPKXTDSA-N 0 0 298.338 3.053 50 30 CGEARN C=CC(=O)NCc1csc(COc2ccccc2)n1 ZINC000328600510 374368590 /nfs/dbraw/zinc/36/85/90/374368590.db2.gz YBGMXWMDEOPDPZ-UHFFFAOYSA-N 0 0 274.345 3.365 50 30 CGEARN C=CC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000328600159 374369197 /nfs/dbraw/zinc/36/91/97/374369197.db2.gz WFOFWHXTNWQPMQ-UHFFFAOYSA-N 0 0 299.296 3.212 50 30 CGEARN C=CC(=O)NC[C@H](N(C)Cc1ccccc1)C(F)(F)F ZINC000328598995 374369250 /nfs/dbraw/zinc/36/92/50/374369250.db2.gz PQJDGEZYFOTMNH-LBPRGKRZSA-N 0 0 286.297 3.192 50 30 CGEARN CN(C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1(C#N)CCC1 ZINC000095393080 541990634 /nfs/dbraw/zinc/99/06/34/541990634.db2.gz FESXRCUUTSFNGF-ZIAGYGMSSA-N 0 0 288.778 3.348 50 30 CGEARN Cc1nc(-c2ccc(C(N)=O)c(Cl)c2)c(C#N)c(C)c1C ZINC000215677684 376150935 /nfs/dbraw/zinc/15/09/35/376150935.db2.gz UZLFMUSKEXCLKZ-UHFFFAOYSA-N 0 0 299.761 3.298 50 30 CGEARN N#C[C@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1 ZINC000222817000 376242532 /nfs/dbraw/zinc/24/25/32/376242532.db2.gz KPUQXSNRUBORSW-CYBMUJFWSA-N 0 0 276.767 3.035 50 30 CGEARN CCC1=NO[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000244678482 376793738 /nfs/dbraw/zinc/79/37/38/376793738.db2.gz IEDPOIRVUVOMLU-KRWDZBQOSA-N 0 0 297.402 3.099 50 30 CGEARN Cc1ccc([N+](=O)[O-])cc1N=Cc1ccc(O)cc1 ZINC000252462999 377625282 /nfs/dbraw/zinc/62/52/82/377625282.db2.gz YCCKMOWVQGUYDJ-UHFFFAOYSA-N 0 0 256.261 3.359 50 30 CGEARN COc1cc(C=Nc2ccc(N)c(Cl)c2)ccc1O ZINC000252608372 377641039 /nfs/dbraw/zinc/64/10/39/377641039.db2.gz HKDMZGUBLRRAOE-UHFFFAOYSA-N 0 0 276.723 3.387 50 30 CGEARN CC(C)(C#N)CC(=O)N1CCC[C@@H]1CC(=O)c1ccccc1 ZINC000253421447 377691665 /nfs/dbraw/zinc/69/16/65/377691665.db2.gz VWQKCRVPVHHDNT-OAHLLOKOSA-N 0 0 298.386 3.190 50 30 CGEARN COc1ccccc1-c1cc(CC(C)C)nc(C#N)c1N ZINC000000033554 169511087 /nfs/dbraw/zinc/51/10/87/169511087.db2.gz AZZNQCRYMXDKIZ-UHFFFAOYSA-N 0 0 281.359 3.410 50 30 CGEARN CC#CC(=O)N1CCC[C@H]1c1ccc(Br)s1 ZINC000408515892 380013886 /nfs/dbraw/zinc/01/38/86/380013886.db2.gz DUDOFLFDOFUEAT-VIFPVBQESA-N 0 0 298.205 3.197 50 30 CGEARN CCCCCCCC(=O)NCc1ccc(C)[nH]c1=O ZINC000408515028 380014503 /nfs/dbraw/zinc/01/45/03/380014503.db2.gz MWEMDGHSZFZYTH-UHFFFAOYSA-N 0 0 264.369 3.072 50 30 CGEARN O=c1[nH]c2ccc(/N=C/c3c(F)cccc3Cl)cc2[nH]1 ZINC000000226501 169580473 /nfs/dbraw/zinc/58/04/73/169580473.db2.gz MBKZNTGTRPWOCB-REZTVBANSA-N 0 0 289.697 3.399 50 30 CGEARN Cc1cc(C)nc(SCc2ccccc2C#N)n1 ZINC000000267038 169592504 /nfs/dbraw/zinc/59/25/04/169592504.db2.gz CNOVEZXOYHRECX-UHFFFAOYSA-N 0 0 255.346 3.257 50 30 CGEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000472194 169649649 /nfs/dbraw/zinc/64/96/49/169649649.db2.gz ICYDFLQIFARLFZ-LLVKDONJSA-N 0 0 295.298 3.209 50 30 CGEARN CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccncc1 ZINC000000480001 169652381 /nfs/dbraw/zinc/65/23/81/169652381.db2.gz QEAYFHFEOCUZTJ-UHFFFAOYSA-N 0 0 299.355 3.163 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000069878549 285017596 /nfs/dbraw/zinc/01/75/96/285017596.db2.gz OWCAEJYEIMVIKL-DHZHZOJOSA-N 0 0 281.267 3.123 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1cccc(O)c1 ZINC000005809538 285024975 /nfs/dbraw/zinc/02/49/75/285024975.db2.gz RNUZWDUHDRSFIM-XYOKQWHBSA-N 0 0 252.269 3.051 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1ccc2c(c1)OCCO2 ZINC000003323781 285024987 /nfs/dbraw/zinc/02/49/87/285024987.db2.gz FMCKPOPZCGDWJA-UKTHLTGXSA-N 0 0 294.306 3.117 50 30 CGEARN C[C@@H](C#N)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000005359585 533167024 /nfs/dbraw/zinc/16/70/24/533167024.db2.gz SATJFMYTDYAZAP-QMMMGPOBSA-N 0 0 276.390 3.346 50 30 CGEARN C[C@]1(c2ccc(OCc3ccccc3)cc2)O[C@@H]1C#N ZINC000309765076 542426633 /nfs/dbraw/zinc/42/66/33/542426633.db2.gz ZGBVDLZPXYZPBY-IAGOWNOFSA-N 0 0 265.312 3.403 50 30 CGEARN CCc1ccc(Oc2ncccc2C#N)c([N+](=O)[O-])c1 ZINC000070497696 256862892 /nfs/dbraw/zinc/86/28/92/256862892.db2.gz SZEFDVWTQSFAQH-UHFFFAOYSA-N 0 0 269.260 3.216 50 30 CGEARN C=CCn1c(C)nnc1SCCc1ccc(OC)cc1 ZINC000044865841 256870751 /nfs/dbraw/zinc/87/07/51/256870751.db2.gz WQKGNCRADNUXLG-UHFFFAOYSA-N 0 0 289.404 3.116 50 30 CGEARN CC(C)Cc1nnc(NC(=O)Cn2ccc3ccccc32)[nH]1 ZINC000095477030 256880662 /nfs/dbraw/zinc/88/06/62/256880662.db2.gz CARAHKVSLFOVAB-UHFFFAOYSA-N 0 0 297.362 3.246 50 30 CGEARN O=C1c2ccccc2C/C1=C/c1ccccc1[N+](=O)[O-] ZINC000001745191 296440184 /nfs/dbraw/zinc/44/01/84/296440184.db2.gz CVCZIDNJPIBPLJ-RAXLEYEMSA-N 0 0 265.268 3.417 50 30 CGEARN C#CCN1C(=O)S/C(=C/c2c(C)[nH]c3ccccc32)C1=O ZINC000001151052 169690606 /nfs/dbraw/zinc/69/06/06/169690606.db2.gz DUVJHBNSMNCRLM-NTEUORMPSA-N 0 0 296.351 3.146 50 30 CGEARN N#CCN(C(=O)Cc1ccc(F)cc1F)c1ccccc1 ZINC000095410115 184971041 /nfs/dbraw/zinc/97/10/41/184971041.db2.gz JXQYMRSIBMWUJR-UHFFFAOYSA-N 0 0 286.281 3.064 50 30 CGEARN CCCCCNC(=O)c1ccc(Cl)c(C#N)c1 ZINC000095462459 184992976 /nfs/dbraw/zinc/99/29/76/184992976.db2.gz YTIBJQYVUJKQRG-UHFFFAOYSA-N 0 0 250.729 3.132 50 30 CGEARN CN(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1 ZINC000001635388 169730377 /nfs/dbraw/zinc/73/03/77/169730377.db2.gz BDLCKVSBCPDQJX-WJDWOHSUSA-N 0 0 265.312 3.369 50 30 CGEARN CN(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 ZINC000020470117 391939748 /nfs/dbraw/zinc/93/97/48/391939748.db2.gz BDXUMGFNMIQGFV-UHFFFAOYSA-N 0 0 292.386 3.147 50 30 CGEARN Cc1ccc(/C(=N/O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012405192 391929314 /nfs/dbraw/zinc/92/93/14/391929314.db2.gz OMVINLSWVSQCOX-PFONDFGASA-N 0 0 256.261 3.130 50 30 CGEARN N#CC1(NC(=O)CCCc2nc3ccccc3s2)CCC1 ZINC000063477243 392138207 /nfs/dbraw/zinc/13/82/07/392138207.db2.gz OVGZIRPGZXKSGD-UHFFFAOYSA-N 0 0 299.399 3.181 50 30 CGEARN C[C@@H](CNC(=O)C1(C#N)CCCCC1)N(C)c1ccccc1 ZINC000057388222 392107328 /nfs/dbraw/zinc/10/73/28/392107328.db2.gz MEDQBOGRGJTGJB-HNNXBMFYSA-N 0 0 299.418 3.102 50 30 CGEARN CCn1cc(C(=O)/C=C\c2ccc3ncccc3c2)cn1 ZINC000096297120 392246448 /nfs/dbraw/zinc/24/64/48/392246448.db2.gz JTWZVDOFUYMNAF-VURMDHGXSA-N 0 0 277.327 3.347 50 30 CGEARN C=CCCC(=O)NC[C@@](C)(OC)c1cccc(Cl)c1 ZINC000096392288 392249195 /nfs/dbraw/zinc/24/91/95/392249195.db2.gz LZJULLVMXYZZNL-OAHLLOKOSA-N 0 0 281.783 3.284 50 30 CGEARN C=CCOCCCC(=O)N1CC2(CC2)c2ccccc21 ZINC000096431213 392253870 /nfs/dbraw/zinc/25/38/70/392253870.db2.gz BXJPVLVAVKAPRI-UHFFFAOYSA-N 0 0 271.360 3.048 50 30 CGEARN CN(c1ccccc1)C1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000096455312 392256118 /nfs/dbraw/zinc/25/61/18/392256118.db2.gz AHAJTAJYOFZMTC-INIZCTEOSA-N 0 0 296.418 3.031 50 30 CGEARN CN(NC=C1Sc2ccccc2C1=O)c1ccccc1 ZINC000100516296 392266622 /nfs/dbraw/zinc/26/66/22/392266622.db2.gz GWIAMXMKVJXPSS-PTNGSMBKSA-N 0 0 282.368 3.457 50 30 CGEARN Cn1cnc2cc(N=Cc3cccc([N+](=O)[O-])c3)ccc21 ZINC000252620792 393123863 /nfs/dbraw/zinc/12/38/63/393123863.db2.gz MMEFXKNEBNTKPI-UHFFFAOYSA-N 0 0 280.287 3.232 50 30 CGEARN 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COc1ccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1 ZINC000001718716 368434386 /nfs/dbraw/zinc/43/43/86/368434386.db2.gz SNJBFUOPFGABIB-KRWDZBQOSA-N 0 0 290.322 3.387 50 30 CGEARN N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 ZINC000002605054 368469202 /nfs/dbraw/zinc/46/92/02/368469202.db2.gz RKUMDLWOOZXJPN-UHFFFAOYSA-N 0 0 291.763 3.239 50 30 CGEARN C=CCOc1cc2oc(=O)cc(C)c2cc1OCC=C ZINC000002529825 368462183 /nfs/dbraw/zinc/46/21/83/368462183.db2.gz NIMZYAZRYDGJJI-UHFFFAOYSA-N 0 0 272.300 3.231 50 30 CGEARN C=C(Br)Cc1cccc(C(=O)OCC)c1 ZINC000002567480 368464775 /nfs/dbraw/zinc/46/47/75/368464775.db2.gz PKUVRDCQMSMVCK-UHFFFAOYSA-N 0 0 269.138 3.314 50 30 CGEARN CCCSc1nc(N)nc(-c2cccs2)c1C#N ZINC000002576538 368467164 /nfs/dbraw/zinc/46/71/64/368467164.db2.gz DHLSLRSJGIFJLJ-UHFFFAOYSA-N 0 0 276.390 3.161 50 30 CGEARN COc1ccc(/C=N/N(C)C(=S)c2ccccc2)cc1 ZINC000003155990 368493361 /nfs/dbraw/zinc/49/33/61/368493361.db2.gz KRWIQAUWOPVUPG-SFQUDFHCSA-N 0 0 284.384 3.337 50 30 CGEARN N#CCC(=O)Nc1ccccc1Oc1ccccc1 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CN1c2ccccc2S[C@@H]2C=CC(CC#N)=C[C@H]21 ZINC000101242685 345912729 /nfs/dbraw/zinc/91/27/29/345912729.db2.gz RXLZEGACZFRYEI-UKRRQHHQSA-N 0 0 254.358 3.376 50 30 CGEARN CCC#Cc1ccc2c(cnn2[C@@H]2CCCCO2)c1 ZINC000114546134 345966177 /nfs/dbraw/zinc/96/61/77/345966177.db2.gz FAYLJVQBPJVUKH-INIZCTEOSA-N 0 0 254.333 3.497 50 30 CGEARN CC(C)n1cncc1/C=C/C(=O)c1ccc2c(c1)CCO2 ZINC000585136039 346724253 /nfs/dbraw/zinc/72/42/53/346724253.db2.gz NMPUEPBLFRADNW-SNAWJCMRSA-N 0 0 282.343 3.295 50 30 CGEARN CC[C@H](CC#N)NC(=O)Nc1ccc2nn(C(C)C)cc2c1 ZINC000157552111 188323599 /nfs/dbraw/zinc/32/35/99/188323599.db2.gz BROYLSJLDCXFIF-CYBMUJFWSA-N 0 0 299.378 3.431 50 30 CGEARN Cc1ccc(C)c(NC(=O)COc2ccc(C#N)cc2)c1 ZINC000002625387 169816086 /nfs/dbraw/zinc/81/60/86/169816086.db2.gz UTKQDGFMWSRFSM-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN N#Cc1cccn1-c1sc2c(c1C#N)CCCC2 ZINC000000296435 283216933 /nfs/dbraw/zinc/21/69/33/283216933.db2.gz OMMAVSBALOLWTH-UHFFFAOYSA-N 0 0 253.330 3.161 50 30 CGEARN N=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000004491606 283261724 /nfs/dbraw/zinc/26/17/24/283261724.db2.gz WFYGWJXIPUGUJF-UHFFFAOYSA-N 0 0 298.386 3.067 50 30 CGEARN N#Cc1ccccc1NC(=O)/C=C/c1cccs1 ZINC000000079163 368284315 /nfs/dbraw/zinc/28/43/15/368284315.db2.gz LWPCILWRMJMRIU-BQYQJAHWSA-N 0 0 254.314 3.272 50 30 CGEARN C[N+](C)(C)c1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000000083974 368285073 /nfs/dbraw/zinc/28/50/73/368285073.db2.gz NZVRIJZEGKPEKZ-LDADJPATSA-O 0 0 283.351 3.332 50 30 CGEARN O=[N+]([O-])c1ccccc1/C=N/c1ccc2c(c1)OCCO2 ZINC000000242000 368323248 /nfs/dbraw/zinc/32/32/48/368323248.db2.gz VYWHJJPCCZZREM-MHWRWJLKSA-N 0 0 284.271 3.117 50 30 CGEARN CC(C)(C)n1nc(-c2ccc(Cl)cc2)c(C#N)c1N ZINC000000128602 368297439 /nfs/dbraw/zinc/29/74/39/368297439.db2.gz HKCFCHLGYDCCSP-UHFFFAOYSA-N 0 0 274.755 3.412 50 30 CGEARN COc1cccc(/C=N/c2cc(C)cc(C)c2O)c1O ZINC000000243531 368323439 /nfs/dbraw/zinc/32/34/39/368323439.db2.gz LXNOFHVOWTUHMF-RQZCQDPDSA-N 0 0 271.316 3.474 50 30 CGEARN Cc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1 ZINC000000290073 368333083 /nfs/dbraw/zinc/33/30/83/368333083.db2.gz WGAGQIZCYZLEAW-UHFFFAOYSA-N 0 0 257.333 3.249 50 30 CGEARN N#C[C@]1(c2ccccc2)CCCN1C(=O)c1ccccc1 ZINC000000285995 368333157 /nfs/dbraw/zinc/33/31/57/368333157.db2.gz WDHQOSCHHDJELK-SFHVURJKSA-N 0 0 276.339 3.342 50 30 CGEARN COc1ccc(Cl)cc1NC(=O)ON1CCCCC1 ZINC000000397747 368357628 /nfs/dbraw/zinc/35/76/28/368357628.db2.gz SZMVXVDHVPFIEP-UHFFFAOYSA-N 0 0 284.743 3.298 50 30 CGEARN CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1 ZINC000000471009 368374222 /nfs/dbraw/zinc/37/42/22/368374222.db2.gz OUQYKMVFZGSPJR-UHFFFAOYSA-N 0 0 289.338 3.176 50 30 CGEARN COc1ccc(N[C@@H](C#N)c2ccc(OC)cc2)cc1 ZINC000000479557 368376545 /nfs/dbraw/zinc/37/65/45/368376545.db2.gz IUJLETQHHUEXBW-INIZCTEOSA-N 0 0 268.316 3.381 50 30 CGEARN COC(=O)c1ccc(/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000000494057 368379032 /nfs/dbraw/zinc/37/90/32/368379032.db2.gz GOUWZMJLUXAHAT-WOJGMQOQSA-N 0 0 299.326 3.241 50 30 CGEARN O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccccc1 ZINC000000507327 368380989 /nfs/dbraw/zinc/38/09/89/368380989.db2.gz LVKAALLVKHHHGN-PTNGSMBKSA-N 0 0 294.379 3.447 50 30 CGEARN NC(=O)c1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000000588219 368390763 /nfs/dbraw/zinc/39/07/63/368390763.db2.gz PXKAHQPFSSNVAG-VXLYETTFSA-N 0 0 263.300 3.017 50 30 CGEARN CCOc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000001394671 368410330 /nfs/dbraw/zinc/41/03/30/368410330.db2.gz XMSVWZYEHAPTNG-UHFFFAOYSA-N 0 0 254.289 3.028 50 30 CGEARN COc1ccc(NC(=NC#N)Oc2ccccc2)cc1 ZINC000002148308 368447912 /nfs/dbraw/zinc/44/79/12/368447912.db2.gz XRQXNSVGFLJLKO-UHFFFAOYSA-N 0 0 267.288 3.023 50 30 CGEARN N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000002179071 368448555 /nfs/dbraw/zinc/44/85/55/368448555.db2.gz VSFNWHWTXFKKHV-UHFFFAOYSA-N 0 0 293.351 3.001 50 30 CGEARN C=C(C)c1cccc(C(C)(C)NC(=O)NC2CC2)c1 ZINC000003256974 368499250 /nfs/dbraw/zinc/49/92/50/368499250.db2.gz VOISZNOBQOULDZ-UHFFFAOYSA-N 0 0 258.365 3.416 50 30 CGEARN Cc1ccc(OCC(=O)OCc2ccccc2C#N)cc1C ZINC000003341663 368503806 /nfs/dbraw/zinc/50/38/06/368503806.db2.gz VEARFASSPVDSLV-UHFFFAOYSA-N 0 0 295.338 3.297 50 30 CGEARN CC(=O)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O ZINC000003066862 368489633 /nfs/dbraw/zinc/48/96/33/368489633.db2.gz AEDIFGFZVMYSMK-UHFFFAOYSA-N 0 0 299.282 3.416 50 30 CGEARN N#Cc1ccc(C#CCOC(=O)Nc2ccccc2)cc1 ZINC000003129164 368492084 /nfs/dbraw/zinc/49/20/84/368492084.db2.gz MECMUWMDNXRYPY-UHFFFAOYSA-N 0 0 276.295 3.158 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000004011827 368525519 /nfs/dbraw/zinc/52/55/19/368525519.db2.gz SMFBODMWKWBFOK-MDZDMXLPSA-N 0 0 253.257 3.491 50 30 CGEARN COc1ccc(CN=Nc2cccc(Cl)n2)cc1OC ZINC000004613879 368553029 /nfs/dbraw/zinc/55/30/29/368553029.db2.gz IRSKJEHCKFZVJI-CXUHLZMHSA-N 0 0 291.738 3.198 50 30 CGEARN COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1 ZINC000004252729 368539410 /nfs/dbraw/zinc/53/94/10/368539410.db2.gz XYLTVAMWWGAIFM-VQHVLOKHSA-N 0 0 284.311 3.306 50 30 CGEARN N#CCCN(CCc1ccccn1)C(=O)Nc1ccccc1 ZINC000004307709 368542359 /nfs/dbraw/zinc/54/23/59/368542359.db2.gz JGSQKQKNHWKCTE-UHFFFAOYSA-N 0 0 294.358 3.072 50 30 CGEARN N#Cc1ccsc1NC(=O)COc1ccc(Cl)cc1 ZINC000004330550 368543853 /nfs/dbraw/zinc/54/38/53/368543853.db2.gz PVZKGHLDZFLUCC-UHFFFAOYSA-N 0 0 292.747 3.291 50 30 CGEARN C[C@H](C#N)CSc1nnc(C2CC2)n1Cc1ccccc1 ZINC000009594346 368576844 /nfs/dbraw/zinc/57/68/44/368576844.db2.gz NXDSXKHVTRJUDR-GFCCVEGCSA-N 0 0 298.415 3.456 50 30 CGEARN N#Cc1ccc(Sc2nccs2)c([N+](=O)[O-])c1 ZINC000006224411 368566329 /nfs/dbraw/zinc/56/63/29/368566329.db2.gz TZYGMZAGNNQZAG-UHFFFAOYSA-N 0 0 263.303 3.074 50 30 CGEARN COc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1OC ZINC000012661886 368622804 /nfs/dbraw/zinc/62/28/04/368622804.db2.gz XSZZOLIEPGNURI-PXNMLYILSA-N 0 0 298.294 3.026 50 30 biogenic CGEARN C[C@@H](C#N)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000012946581 368635751 /nfs/dbraw/zinc/63/57/51/368635751.db2.gz YBZLPPLPUFKWSO-ZJELKQJVSA-N 0 0 262.363 3.041 50 30 CGEARN C=CCN1C(=O)S/C(=C\c2cc(C)n(CC)c2C)C1=O ZINC000013514326 368656419 /nfs/dbraw/zinc/65/64/19/368656419.db2.gz NUVAPAOONQHGQN-LCYFTJDESA-N 0 0 290.388 3.347 50 30 CGEARN C=C(C)Cc1c(C)nc(SCCC(C)C)[nH]c1=O ZINC000018085395 368738146 /nfs/dbraw/zinc/73/81/46/368738146.db2.gz SSIHGXJMLNYWOK-UHFFFAOYSA-N 0 0 266.410 3.335 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccco1)CCCCCC2 ZINC000019594970 368758366 /nfs/dbraw/zinc/75/83/66/368758366.db2.gz YVGYHHFGFNLSRO-UHFFFAOYSA-N 0 0 267.332 3.454 50 30 CGEARN Cc1cc(/C=N/n2cnnc2)c(C)n1C1CCCCC1 ZINC000019629519 368758568 /nfs/dbraw/zinc/75/85/68/368758568.db2.gz GZIIGOAWGKPWAO-GIJQJNRQSA-N 0 0 271.368 3.084 50 30 CGEARN C=CCn1cc(-c2nc3c[nH]n([C@H](C)CCC)c-3n2)c(C)n1 ZINC000019144904 368744291 /nfs/dbraw/zinc/74/42/91/368744291.db2.gz MGKQHDDEFZWGLE-LLVKDONJSA-N 0 0 298.394 3.478 50 30 CGEARN N#Cc1cnc2c(OC(F)F)cccc2c1Cl ZINC000019442469 368753145 /nfs/dbraw/zinc/75/31/45/368753145.db2.gz XJAHNXBZKKVNSN-UHFFFAOYSA-N 0 0 254.623 3.361 50 30 CGEARN Cc1cc(=O)oc2cc(Oc3cc(C#N)ccn3)ccc12 ZINC000019475229 368754658 /nfs/dbraw/zinc/75/46/58/368754658.db2.gz LPSLRKYAFOMLOT-UHFFFAOYSA-N 0 0 278.267 3.160 50 30 CGEARN ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020405538 368806848 /nfs/dbraw/zinc/80/68/48/368806848.db2.gz SGGZOAMFHBBQNJ-UHFFFAOYSA-N 0 0 293.676 3.184 50 30 CGEARN Cc1ccc([C@@H](C)NC(=O)CCc2ccc(C#N)cc2)o1 ZINC000023306852 368820564 /nfs/dbraw/zinc/82/05/64/368820564.db2.gz CSMLQRQWZHCFQN-CYBMUJFWSA-N 0 0 282.343 3.270 50 30 CGEARN N#Cc1nc(-c2cccs2)oc1NCc1ccncc1 ZINC000027662945 368874203 /nfs/dbraw/zinc/87/42/03/368874203.db2.gz GVZNFBMEBZHXAB-UHFFFAOYSA-N 0 0 282.328 3.282 50 30 CGEARN C=CCN1CCO[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000031573477 368915484 /nfs/dbraw/zinc/91/54/84/368915484.db2.gz UHUCVPRXRTVYLJ-ZDUSSCGKSA-N 0 0 271.282 3.265 50 30 CGEARN CN(Cc1ccc(C#N)cc1)Cc1cc(C#N)ccc1F ZINC000030203812 368902305 /nfs/dbraw/zinc/90/23/05/368902305.db2.gz HYXOOCYBCRRMIW-UHFFFAOYSA-N 0 0 279.318 3.201 50 30 CGEARN COC(=O)c1ccc(CNc2cccc(F)c2C#N)cc1 ZINC000030553606 368903805 /nfs/dbraw/zinc/90/38/05/368903805.db2.gz VBPGVTZSSJLORT-UHFFFAOYSA-N 0 0 284.290 3.096 50 30 CGEARN C[C@@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000034260199 368972635 /nfs/dbraw/zinc/97/26/35/368972635.db2.gz LJGFXAKKZLFEDR-LBPRGKRZSA-N 0 0 295.338 3.113 50 30 CGEARN C=CCn1cnnc1SCc1cc(C)cc(C)c1 ZINC000032731680 368942893 /nfs/dbraw/zinc/94/28/93/368942893.db2.gz FNJMAZCFYDQFEU-UHFFFAOYSA-N 0 0 259.378 3.373 50 30 CGEARN O=C1CCCN1N=C(c1ccccc1)c1ccccc1 ZINC000036709984 369026007 /nfs/dbraw/zinc/02/60/07/369026007.db2.gz FUTKYPVWTIJNDA-UHFFFAOYSA-N 0 0 264.328 3.061 50 30 CGEARN Cc1cc(C)c(C(=O)/C=C/c2csnn2)cc1C ZINC000044025264 369258820 /nfs/dbraw/zinc/25/88/20/369258820.db2.gz VHYZRFPWJHIZKO-SNAWJCMRSA-N 0 0 258.346 3.359 50 30 CGEARN CC(=O)c1sc(Nc2ccc(C#N)cc2)nc1C ZINC000058324900 369563164 /nfs/dbraw/zinc/56/31/64/369563164.db2.gz MZQXIWFPHWVSIS-UHFFFAOYSA-N 0 0 257.318 3.269 50 30 CGEARN Cn1cccc1[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1 ZINC000058342791 369565194 /nfs/dbraw/zinc/56/51/94/369565194.db2.gz INAZVEQZYYRFOQ-INIZCTEOSA-N 0 0 294.358 3.266 50 30 CGEARN N#Cc1c(F)cccc1NCCNc1cccc(F)c1C#N ZINC000058416632 369568954 /nfs/dbraw/zinc/56/89/54/369568954.db2.gz DZQLFSSDZLTZDB-UHFFFAOYSA-N 0 0 298.296 3.232 50 30 CGEARN Cc1nn(C)c(C)c1C(=O)/C=C/c1cc(C)c(O)c(C)c1 ZINC000064926116 369662834 /nfs/dbraw/zinc/66/28/34/369662834.db2.gz TWXVDIXGVLHKLU-VOTSOKGWSA-N 0 0 284.359 3.255 50 30 CGEARN N#CCCCCS(=O)(=O)c1ccc2ccccc2c1 ZINC000065493824 369678696 /nfs/dbraw/zinc/67/86/96/369678696.db2.gz ZXRPRTIQBZPPEC-UHFFFAOYSA-N 0 0 273.357 3.307 50 30 CGEARN CC(C)c1nc([C@@H]2CCCN2Cc2ccccc2C#N)no1 ZINC000075581737 369914462 /nfs/dbraw/zinc/91/44/62/369914462.db2.gz FAMHKUYIHAFZPK-HNNXBMFYSA-N 0 0 296.374 3.402 50 30 CGEARN C[C@H](C#N)CN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1)C1CC1 ZINC000089895847 370050514 /nfs/dbraw/zinc/05/05/14/370050514.db2.gz BXEMQBHOTFBACP-LYRGGWFBSA-N 0 0 286.350 3.080 50 30 CGEARN CCc1nnc(Oc2ccc3c[nH]nc3c2)c(C#N)c1CC ZINC000095412135 370185238 /nfs/dbraw/zinc/18/52/38/370185238.db2.gz UFSYIYDZYOVVKB-UHFFFAOYSA-N 0 0 293.330 3.142 50 30 CGEARN CCNc1oc([C@@H]2C[C@H]2c2ccccc2)nc1C#N ZINC000096346028 370210258 /nfs/dbraw/zinc/21/02/58/370210258.db2.gz JRDOMQFDWZMGGA-NWDGAFQWSA-N 0 0 253.305 3.249 50 30 CGEARN Cc1ccc(NCC(C)(C)CCC#N)cc1S(C)(=O)=O ZINC000097051311 370220212 /nfs/dbraw/zinc/22/02/12/370220212.db2.gz SGGILESKRMWOFA-UHFFFAOYSA-N 0 0 294.420 3.140 50 30 CGEARN C[C@H](c1ccccn1)N(C)Cc1cc(C#N)cs1 ZINC000097113638 370228108 /nfs/dbraw/zinc/22/81/08/370228108.db2.gz JLXJQRHYZDFIHL-LLVKDONJSA-N 0 0 257.362 3.208 50 30 CGEARN CC(C)Oc1cncc(C(=O)Nc2ccc(F)c(C#N)c2)c1 ZINC000095421137 370187903 /nfs/dbraw/zinc/18/79/03/370187903.db2.gz FAFCXDDLTYHHNG-UHFFFAOYSA-N 0 0 299.305 3.132 50 30 CGEARN C=CCc1cc(CNc2ccccc2CO)cc(OC)c1O ZINC000095428600 370191114 /nfs/dbraw/zinc/19/11/14/370191114.db2.gz HSIHIUXCKXXFPU-UHFFFAOYSA-N 0 0 299.370 3.234 50 30 CGEARN C#C[C@H](Cc1ccccc1)OC(=O)c1cc(F)ccc1F ZINC000095444246 370193971 /nfs/dbraw/zinc/19/39/71/370193971.db2.gz UAXAPMNQTLTLCJ-CQSZACIVSA-N 0 0 286.277 3.366 50 30 CGEARN CCCNc1c(Br)cc(C#N)cc1[N+](=O)[O-] ZINC000095496042 370199577 /nfs/dbraw/zinc/19/95/77/370199577.db2.gz WXQUNOVYGOXVIR-UHFFFAOYSA-N 0 0 284.113 3.051 50 30 CGEARN CCCC(N)=C1C(=O)CC(C[C@H](C)SCC)CC1=O ZINC000100319325 370275805 /nfs/dbraw/zinc/27/58/05/370275805.db2.gz DSWZREYUYLIJBG-VUWPPUDQSA-N 0 0 283.437 3.079 50 30 CGEARN CC(C)(C)C(=O)Cc1nc2cc(Cl)ccc2oc1=O ZINC000100820672 370283533 /nfs/dbraw/zinc/28/35/33/370283533.db2.gz GAVYETMMIPBYEN-JXMROGBWSA-N 0 0 279.723 3.170 50 30 CGEARN O=C(C=CNC12CC3CC(CC(C3)C1)C2)C(F)(F)F ZINC000106393830 370351373 /nfs/dbraw/zinc/35/13/73/370351373.db2.gz JRZXMPQCDUCBLD-UPHRSURJSA-N 0 0 273.298 3.190 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(C)c(NC(C)=O)c2)c1 ZINC000040108675 541866457 /nfs/dbraw/zinc/86/64/57/541866457.db2.gz UQMYXGVFVXVMFM-UHFFFAOYSA-N 0 0 292.338 3.187 50 30 CGEARN Fc1cncc(OC(C(F)(F)F)C(F)(F)F)c1 ZINC000169725441 372631242 /nfs/dbraw/zinc/63/12/42/372631242.db2.gz TWPXBPKLIZGMIQ-UHFFFAOYSA-N 0 0 263.112 3.093 50 30 CGEARN CN(CCC#N)C(=O)[C@@H](Oc1ccccc1)c1ccccc1 ZINC000078798956 541918180 /nfs/dbraw/zinc/91/81/80/541918180.db2.gz HIRADUWUEDPESX-KRWDZBQOSA-N 0 0 294.354 3.179 50 30 CGEARN N#Cc1csc(C(=O)OCCCOC2CCCC2)c1 ZINC000083939234 541931190 /nfs/dbraw/zinc/93/11/90/541931190.db2.gz ZWJCGVWQLQJDKP-UHFFFAOYSA-N 0 0 279.361 3.126 50 30 CGEARN C=C[C@](C)(CCOC)C(=O)N1Cc2ccccc2C2(CC2)C1 ZINC000186860568 374928658 /nfs/dbraw/zinc/92/86/58/374928658.db2.gz RNXJBFVISRAORW-GOSISDBHSA-N 0 0 299.414 3.289 50 30 CGEARN C=C(Cl)CN1CCCN(C(C)=O)c2ccccc21 ZINC000095432203 541990928 /nfs/dbraw/zinc/99/09/28/541990928.db2.gz FCPFDYGBQNLGPZ-UHFFFAOYSA-N 0 0 264.756 3.002 50 30 CGEARN N#Cc1cccc(NCc2c(F)cc(F)c(F)c2F)n1 ZINC000335875833 375505153 /nfs/dbraw/zinc/50/51/53/375505153.db2.gz YRGUPMDOLPDBEX-UHFFFAOYSA-N 0 0 281.212 3.122 50 30 CGEARN COc1nccc(-c2ccc([C@H](C)OC)cc2)c1C#N ZINC000214970587 376144722 /nfs/dbraw/zinc/14/47/22/376144722.db2.gz NLMSLPYCZTWYTH-NSHDSACASA-N 0 0 268.316 3.336 50 30 CGEARN CC(C)(C#N)c1ccc(-c2nc(N)nc3c2CCC3)cc1 ZINC000215648296 376149724 /nfs/dbraw/zinc/14/97/24/376149724.db2.gz WGOKQGDEELTIMX-UHFFFAOYSA-N 0 0 278.359 3.016 50 30 CGEARN C#CCC1(OC(=O)c2ccc(F)c(F)c2)CCC1 ZINC000225691710 376322087 /nfs/dbraw/zinc/32/20/87/376322087.db2.gz MXXNXDXSTDMXAM-UHFFFAOYSA-N 0 0 250.244 3.068 50 30 CGEARN N#Cc1c(OC(F)F)cccc1OC(F)(F)F ZINC000263625294 190070945 /nfs/dbraw/zinc/07/09/45/190070945.db2.gz YLGSBPNMVGRQFO-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN O=c1ccc2cc(N=Cc3ccc([N+](=O)[O-])cc3)ccc2o1 ZINC000252613707 377640735 /nfs/dbraw/zinc/64/07/35/377640735.db2.gz JCYAVIIBMHLOME-UHFFFAOYSA-N 0 0 294.266 3.452 50 30 CGEARN Fc1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1Cl ZINC000252612026 377641581 /nfs/dbraw/zinc/64/15/81/377641581.db2.gz IPDFUZDXUJXGQX-UHFFFAOYSA-N 0 0 290.685 3.213 50 30 CGEARN Fc1cccc(Cl)c1CN=Nc1nccs1 ZINC000252630067 377644972 /nfs/dbraw/zinc/64/49/72/377644972.db2.gz UTXQDLLPWIDAPY-UHFFFAOYSA-N 0 0 255.705 3.382 50 30 CGEARN N#C[C@H](C(=O)[C@H]1C[C@H]1c1ccco1)c1nc2ccccc2[nH]1 ZINC000252679555 377650199 /nfs/dbraw/zinc/65/01/99/377650199.db2.gz OEDQHAXEBYHUPH-GRYCIOLGSA-N 0 0 291.310 3.136 50 30 CGEARN N#Cc1ccnc(S/C=C/c2ccc([N+](=O)[O-])o2)c1 ZINC000253416110 377691496 /nfs/dbraw/zinc/69/14/96/377691496.db2.gz NYCZUZCXCPAQTK-GQCTYLIASA-N 0 0 273.273 3.217 50 30 CGEARN Oc1ccc(C=NN2CC(c3ccccc3)=NC2=S)cc1 ZINC000254516365 377710300 /nfs/dbraw/zinc/71/03/00/377710300.db2.gz UTGZMTMQRJRNIU-UHFFFAOYSA-N 0 0 295.367 3.427 50 30 CGEARN CCc1nccn1[C@H]1CCCN(c2ccc(F)cc2C#N)C1 ZINC000266363573 378020636 /nfs/dbraw/zinc/02/06/36/378020636.db2.gz KXBNSZXXTYKRBB-HNNXBMFYSA-N 0 0 298.365 3.298 50 30 CGEARN CC(=O)Nc1ccc(-c2noc(C3(C#N)CCCC3)n2)cc1 ZINC000273631430 378757323 /nfs/dbraw/zinc/75/73/23/378757323.db2.gz AEMQMEFJUWQFCL-UHFFFAOYSA-N 0 0 296.330 3.030 50 30 CGEARN CC(C)(C)[C@@H]1CCCN1C(=O)c1ccc(F)c(C#N)c1 ZINC000284127747 380129160 /nfs/dbraw/zinc/12/91/60/380129160.db2.gz CPFOWUHQJAQCKB-AWEZNQCLSA-N 0 0 274.339 3.348 50 30 CGEARN Cc1ccc(CCC(=O)Nc2ccc(C#N)cc2)o1 ZINC000000140520 169551260 /nfs/dbraw/zinc/55/12/60/169551260.db2.gz FVKHGFOIJYGNQO-UHFFFAOYSA-N 0 0 254.289 3.031 50 30 CGEARN N#Cc1ccc(CNC(=O)Nc2ccc(F)cc2)cc1 ZINC000000158064 169557905 /nfs/dbraw/zinc/55/79/05/169557905.db2.gz GLEFVXOXYRODQH-UHFFFAOYSA-N 0 0 269.279 3.019 50 30 CGEARN COc1ccc([C@H](C#N)c2cccc(F)c2C#N)cc1OC ZINC000000169975 169562035 /nfs/dbraw/zinc/56/20/35/169562035.db2.gz KXMBKWZKMWJTRI-ZDUSSCGKSA-N 0 0 296.301 3.370 50 30 CGEARN O=C1c2ccccc2C(=O)C1=CC1=Cc2ccccc2OC1 ZINC000036635983 285019391 /nfs/dbraw/zinc/01/93/91/285019391.db2.gz DGGDCRVNSMDEAZ-UHFFFAOYSA-N 0 0 288.302 3.468 50 30 CGEARN C=CCNC(=O)Nc1ccc(NC(=O)C[C@H]2C=CCC2)cc1 ZINC000045843468 256870851 /nfs/dbraw/zinc/87/08/51/256870851.db2.gz RAXAKPYRFYGDKD-ZDUSSCGKSA-N 0 0 299.374 3.289 50 30 CGEARN CCCCSCCC(=O)N[C@H](C#N)c1ccsc1 ZINC000095960758 256881783 /nfs/dbraw/zinc/88/17/83/256881783.db2.gz DMOAGTLRYKLEGT-GFCCVEGCSA-N 0 0 282.434 3.352 50 30 CGEARN Fc1ccc(C(OC[C@H]2CO2)c2ccc(F)cc2)cc1 ZINC000003389563 391917003 /nfs/dbraw/zinc/91/70/03/391917003.db2.gz PMNKNFRBIDZMGZ-OAHLLOKOSA-N 0 0 276.282 3.470 50 30 CGEARN N#CCSc1ccccc1C(=O)NCc1cccs1 ZINC000025713073 391949521 /nfs/dbraw/zinc/94/95/21/391949521.db2.gz COUBOSZWGFHYKU-UHFFFAOYSA-N 0 0 288.397 3.294 50 30 CGEARN C=CCN(Cc1ccc(C)s1)C(=O)[C@@H](C)OC(C)C ZINC000055199485 392097887 /nfs/dbraw/zinc/09/78/87/392097887.db2.gz DRQXISVYRCVAQU-CYBMUJFWSA-N 0 0 281.421 3.385 50 30 CGEARN Cc1c([C@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(CO)o1 ZINC000071589712 392191755 /nfs/dbraw/zinc/19/17/55/392191755.db2.gz IPMUEMZJEQCZFL-GFCCVEGCSA-N 0 0 297.358 3.110 50 30 CGEARN CO[C@H](C(=O)Nc1n[nH]c(-c2ccoc2)n1)c1ccccc1 ZINC000071888468 392192689 /nfs/dbraw/zinc/19/26/89/392192689.db2.gz PPXPMGMZXWAAAM-LBPRGKRZSA-N 0 0 298.302 3.040 50 30 CGEARN C=CCN(Cc1cccs1)C(=O)c1ccc(N)c(C)c1 ZINC000096402470 392249407 /nfs/dbraw/zinc/24/94/07/392249407.db2.gz MQHACSDOWSKZRH-UHFFFAOYSA-N 0 0 286.400 3.467 50 30 CGEARN C[C@@]1(C#N)CCCN(C(=O)CCCc2ccc(F)cc2)C1 ZINC000217178782 392994279 /nfs/dbraw/zinc/99/42/79/392994279.db2.gz JJUZRWFLMNALRY-KRWDZBQOSA-N 0 0 288.366 3.301 50 30 CGEARN C=CCC(O)(CC=C)CNC(=O)c1c(C)cccc1Cl ZINC000670472601 543157313 /nfs/dbraw/zinc/15/73/13/543157313.db2.gz KPCYTENUHDDDKA-UHFFFAOYSA-N 0 0 293.794 3.262 50 30 CGEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)c2cccs2)o1 ZINC000103503181 397649103 /nfs/dbraw/zinc/64/91/03/397649103.db2.gz FAFDTASHERKPPG-SYTKJHMZSA-N 0 0 285.324 3.255 50 30 CGEARN Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)cc1C ZINC000103504247 397649175 /nfs/dbraw/zinc/64/91/75/397649175.db2.gz UBDAUIJYYZPCGS-MRXNPFEDSA-N 0 0 292.338 3.265 50 30 CGEARN C/N=C\c1c(Cl)nc(Cl)n1-c1ccccc1 ZINC000104003202 397649512 /nfs/dbraw/zinc/64/95/12/397649512.db2.gz RDQMWSDOWWILCJ-AUWJEWJLSA-N 0 0 254.120 3.228 50 30 CGEARN CC[C@H](C)NC(=O)Nc1cccc(OCCCC#N)c1 ZINC000047734852 397634239 /nfs/dbraw/zinc/63/42/39/397634239.db2.gz JFBIGAWWWKDJKA-LBPRGKRZSA-N 0 0 275.352 3.289 50 30 CGEARN Cc1ccc2nc(CC(=O)c3cccs3)c(=O)oc2c1 ZINC000100224322 397642766 /nfs/dbraw/zinc/64/27/66/397642766.db2.gz VETKPSYWTLWFGM-DHZHZOJOSA-N 0 0 285.324 3.154 50 30 CGEARN COc1ccc(NC=C2CCCCC2=O)cc1OC ZINC000100669945 397643542 /nfs/dbraw/zinc/64/35/42/397643542.db2.gz XTVJJWRDXABFOY-ZHACJKMWSA-N 0 0 261.321 3.143 50 30 CGEARN N#Cc1ccccc1C(=O)N1CC[C@@H]1c1ccc(F)cc1 ZINC000219474743 397667079 /nfs/dbraw/zinc/66/70/79/397667079.db2.gz ZJDNTHRGVUNTOH-MRXNPFEDSA-N 0 0 280.302 3.285 50 30 CGEARN COc1cc(CC#N)c(C2(C#N)CCCC2)cc1OC ZINC000004762639 286216548 /nfs/dbraw/zinc/21/65/48/286216548.db2.gz QEIBHAXWQXXUEZ-UHFFFAOYSA-N 0 0 270.332 3.105 50 30 CGEARN COc1ccc2c(c1)CCC1=C2CC[C@@](C)(C#N)C1=O ZINC000004532792 286387835 /nfs/dbraw/zinc/38/78/35/286387835.db2.gz BXVIDRHAZJXTBN-KRWDZBQOSA-N 0 0 267.328 3.288 50 30 CGEARN COc1ccc2c(c1)CN(C(=O)C1(C#N)CCCCC1)CC2 ZINC000071824411 286397448 /nfs/dbraw/zinc/39/74/48/286397448.db2.gz WTALZTPQRZVORC-UHFFFAOYSA-N 0 0 298.386 3.054 50 30 CGEARN C=CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000002180721 169779989 /nfs/dbraw/zinc/77/99/89/169779989.db2.gz MYYPDPXGAXJPTP-UHFFFAOYSA-N 0 0 270.206 3.377 50 30 CGEARN C=CCN1C(=S)N=NC1[C@H](C)Oc1ccc(F)cc1F ZINC000002536747 169804778 /nfs/dbraw/zinc/80/47/78/169804778.db2.gz AIAPXESGIAPXLF-QMMMGPOBSA-N 0 0 297.330 3.171 50 30 CGEARN C=C1[C@H](C(=O)Nc2ccccc2)[C@H]1C(=O)Nc1ccccc1 ZINC000003206627 169868357 /nfs/dbraw/zinc/86/83/57/169868357.db2.gz IEZCOXFSKPYQDK-HOTGVXAUSA-N 0 0 292.338 3.066 50 30 CGEARN N#Cc1ccccc1OCc1nnc(-c2cccs2)o1 ZINC000003618359 169903340 /nfs/dbraw/zinc/90/33/40/169903340.db2.gz LHTNAFCPMVAHSS-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)OC)sc2C1 ZINC000004155605 169939238 /nfs/dbraw/zinc/93/92/38/169939238.db2.gz KRKJNGOUGVFBSB-MRVPVSSYSA-N 0 0 264.350 3.313 50 30 CGEARN CCOc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000004653307 169993971 /nfs/dbraw/zinc/99/39/71/169993971.db2.gz ZBEAKSDKRGYEBE-GZTJUZNOSA-N 0 0 280.331 3.408 50 30 CGEARN Cc1cccc(NC(=O)COc2cccc(/C=N\O)c2)c1C ZINC000004705221 170002447 /nfs/dbraw/zinc/00/24/47/170002447.db2.gz NHLZEWWNPUCYQK-ZDLGFXPLSA-N 0 0 298.342 3.129 50 30 CGEARN N#Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1 ZINC000004824442 170024500 /nfs/dbraw/zinc/02/45/00/170024500.db2.gz DGFAVSWMZPOANU-UHFFFAOYSA-N 0 0 283.312 3.494 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000004841411 170027659 /nfs/dbraw/zinc/02/76/59/170027659.db2.gz KJUDMSCMWALDFF-UHFFFAOYSA-N 0 0 278.311 3.375 50 30 CGEARN C[C@H](/N=C/c1ccc(O)cc1)[C@H]1COc2ccccc2O1 ZINC000004863000 170032303 /nfs/dbraw/zinc/03/23/03/170032303.db2.gz SFECSRDBATWEHZ-HIQWFDKSSA-N 0 0 283.327 3.040 50 30 CGEARN Cc1cc(C)nc(N=NCc2ccccc2Cl)n1 ZINC000004872081 170034784 /nfs/dbraw/zinc/03/47/84/170034784.db2.gz CKWJUXRJAWRVRI-OVCLIPMQSA-N 0 0 260.728 3.193 50 30 CGEARN Oc1ccccc1C=NNc1cccc2cccnc21 ZINC000004955651 170045279 /nfs/dbraw/zinc/04/52/79/170045279.db2.gz BWRBMJPTFNQZAH-WOJGMQOQSA-N 0 0 263.300 3.386 50 30 CGEARN O=C(Nc1ccccc1Cl)O/N=C\c1ccncc1 ZINC000005005093 170053765 /nfs/dbraw/zinc/05/37/65/170053765.db2.gz WDMKRUMYIDFBKJ-SXGWCWSVSA-N 0 0 275.695 3.318 50 30 CGEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2 ZINC000005047763 170061009 /nfs/dbraw/zinc/06/10/09/170061009.db2.gz WJKQIJKAMZWJDI-SXGWCWSVSA-N 0 0 294.306 3.398 50 30 CGEARN COc1cccc(/C=N/NC(=S)Nc2ccccc2)c1 ZINC000005237192 170078469 /nfs/dbraw/zinc/07/84/69/170078469.db2.gz DJCCIBUIWLJLJR-LFIBNONCSA-N 0 0 285.372 3.016 50 30 CGEARN CCCO/N=C1\c2ccccc2N(c2ccccc2)C1=O ZINC000005310616 170084955 /nfs/dbraw/zinc/08/49/55/170084955.db2.gz BREYHEUBDOKYFX-FBMGVBCBSA-N 0 0 280.327 3.496 50 30 CGEARN C=CCN(CC=C)C(=O)[C@H](C)Oc1cccc(Cl)c1 ZINC000005527720 170108961 /nfs/dbraw/zinc/10/89/61/170108961.db2.gz UWPYNKQGFCYRFT-LBPRGKRZSA-N 0 0 279.767 3.308 50 30 CGEARN N#Cc1ccc(OCC(=O)Oc2ccc(Cl)cc2)cc1 ZINC000005576437 170115359 /nfs/dbraw/zinc/11/53/59/170115359.db2.gz TZTOCYWTRXEPCH-UHFFFAOYSA-N 0 0 287.702 3.196 50 30 CGEARN N#Cc1cccc(CSc2nncn2-c2ccccc2)c1 ZINC000005621795 170120892 /nfs/dbraw/zinc/12/08/92/170120892.db2.gz PJRVHVKMGWZCGK-UHFFFAOYSA-N 0 0 292.367 3.431 50 30 CGEARN Cc1c(C(=O)Nc2cccc(C#N)c2)cccc1[N+](=O)[O-] ZINC000005724497 170133632 /nfs/dbraw/zinc/13/36/32/170133632.db2.gz KIPHYGXWLKJNLE-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN CCCCC1N=NC(=S)N1N=Cc1sccc1C ZINC000006072958 170174151 /nfs/dbraw/zinc/17/41/51/170174151.db2.gz FDMCKDOSQRKZSP-MDWZMJQESA-N 0 0 280.422 3.162 50 30 CGEARN CC[C@H]1CCc2c(C#N)c(NC(=O)C3CC3)sc2C1 ZINC000006122087 170177666 /nfs/dbraw/zinc/17/76/66/170177666.db2.gz KBENPGJWYVVCKQ-VIFPVBQESA-N 0 0 274.389 3.483 50 30 CGEARN COc1ccccc1[C@@H](C)NC(=O)c1cccc(C#N)c1 ZINC000006309391 170189800 /nfs/dbraw/zinc/18/98/00/170189800.db2.gz PIHKWFALPDXLCT-GFCCVEGCSA-N 0 0 280.327 3.058 50 30 CGEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000006401764 170198766 /nfs/dbraw/zinc/19/87/66/170198766.db2.gz NKKMQZHFHHWLAX-GFCCVEGCSA-N 0 0 250.301 3.049 50 30 CGEARN C=CCNC(=S)Nc1ccc2[nH]c(C(C)(C)C)nc2c1 ZINC000006653614 170222796 /nfs/dbraw/zinc/22/27/96/170222796.db2.gz QZOMZOOSZAAMOB-UHFFFAOYSA-N 0 0 288.420 3.333 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1ccc(OCC)cc1 ZINC000006742160 170238204 /nfs/dbraw/zinc/23/82/04/170238204.db2.gz MZENXZSIGJNDBD-UHFFFAOYSA-N 0 0 274.364 3.399 50 30 CGEARN COc1ccc(CCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000006880843 170252187 /nfs/dbraw/zinc/25/21/87/170252187.db2.gz RAQNUPLXCPFKQO-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN N#Cc1ccsc1NC(=O)CCc1ccccc1F ZINC000006882374 170252208 /nfs/dbraw/zinc/25/22/08/170252208.db2.gz QKXIQEHEZVLVGB-UHFFFAOYSA-N 0 0 274.320 3.330 50 30 CGEARN N#Cc1ccc(C(=O)NCCCOC2CCCCC2)cc1 ZINC000006988833 170260289 /nfs/dbraw/zinc/26/02/89/170260289.db2.gz KPKCAUUAMOOKKB-UHFFFAOYSA-N 0 0 286.375 3.027 50 30 CGEARN C=CCN(C(=O)c1noc2c1CCCC2)c1ccccc1 ZINC000007000222 170261504 /nfs/dbraw/zinc/26/15/04/170261504.db2.gz FDEFYMLMAYPPQS-UHFFFAOYSA-N 0 0 282.343 3.386 50 30 CGEARN N#Cc1ccccc1COC(=O)c1cc2ccccc2[nH]1 ZINC000007006626 170262018 /nfs/dbraw/zinc/26/20/18/170262018.db2.gz QKHVXPQSLSIDES-UHFFFAOYSA-N 0 0 276.295 3.397 50 30 CGEARN N#Cc1ccccc1COc1cc(F)ccc1[N+](=O)[O-] ZINC000007005450 170262044 /nfs/dbraw/zinc/26/20/44/170262044.db2.gz VCNPARSTVBUGIP-UHFFFAOYSA-N 0 0 272.235 3.185 50 30 CGEARN CCN(Cc1cccs1)C(=O)c1ccc(C#N)cc1 ZINC000007269728 170275201 /nfs/dbraw/zinc/27/52/01/170275201.db2.gz FTQJLRLHFVAVHA-UHFFFAOYSA-N 0 0 270.357 3.282 50 30 CGEARN COc1ccc(/C=N/N(C)c2ccccc2)c(OC)c1 ZINC000007351068 170278787 /nfs/dbraw/zinc/27/87/87/170278787.db2.gz IOTFNPLELFIECY-SFQUDFHCSA-N 0 0 270.332 3.174 50 30 CGEARN N#Cc1cccc(C(=O)Nc2cccc3cnccc32)c1 ZINC000007655186 170296177 /nfs/dbraw/zinc/29/61/77/170296177.db2.gz QHARUYJARHWRLN-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN N#CCCCSc1nc2ccccc2c(=O)n1C1CC1 ZINC000007860676 170305657 /nfs/dbraw/zinc/30/56/57/170305657.db2.gz DDSWQLHQGZNPNI-UHFFFAOYSA-N 0 0 285.372 3.127 50 30 CGEARN Cc1noc(C(C)C)c1C(=O)Nc1cccc(C#N)c1 ZINC000008135455 170320613 /nfs/dbraw/zinc/32/06/13/170320613.db2.gz VJTHFHUJXDTAMZ-UHFFFAOYSA-N 0 0 269.304 3.230 50 30 CGEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)c1ccccc1 ZINC000008489875 170337880 /nfs/dbraw/zinc/33/78/80/170337880.db2.gz BGDMNMQAQLUTJG-GFCCVEGCSA-N 0 0 281.311 3.217 50 30 CGEARN CC(N=NC(=S)Nc1ccc(F)cc1)C1CC1 ZINC000008683540 170345439 /nfs/dbraw/zinc/34/54/39/170345439.db2.gz OVZJWODREFQSFQ-OVCLIPMQSA-N 0 0 251.330 3.309 50 30 CGEARN C=CCOC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 ZINC000009497841 170378769 /nfs/dbraw/zinc/37/87/69/170378769.db2.gz PRLLCTQCYOCGNJ-UHFFFAOYSA-N 0 0 285.299 3.183 50 30 CGEARN Cc1nc(Sc2ccc([N+](=O)[O-])cc2C#N)oc1C ZINC000012779850 170509731 /nfs/dbraw/zinc/50/97/31/170509731.db2.gz ZWDWHECZEIRXDP-UHFFFAOYSA-N 0 0 275.289 3.223 50 30 CGEARN Cn1c2ccccc2s/c1=N\N=C\c1cccc(F)c1 ZINC000012882163 170516764 /nfs/dbraw/zinc/51/67/64/170516764.db2.gz JPHYLFYPOOBTPA-JWEBSOCCSA-N 0 0 285.347 3.314 50 30 CGEARN COc1ccccc1/C=N/N1C(=O)C[C@@H]1c1ccccc1 ZINC000015921917 170681506 /nfs/dbraw/zinc/68/15/06/170681506.db2.gz YPMMKAXSGUGCPQ-GYZOOYGHSA-N 0 0 280.327 3.003 50 30 CGEARN N=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1 ZINC000020365192 171164071 /nfs/dbraw/zinc/16/40/71/171164071.db2.gz JHDUJTPWTQWWLF-UHFFFAOYSA-N 0 0 265.238 3.137 50 30 CGEARN N#Cc1ccc(OCc2nnsc2Cl)c(Cl)c1 ZINC000020992082 171283642 /nfs/dbraw/zinc/28/36/42/171283642.db2.gz DPEUBHNDRHLYIL-UHFFFAOYSA-N 0 0 286.143 3.296 50 30 CGEARN N#CCOc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000024689605 171438874 /nfs/dbraw/zinc/43/88/74/171438874.db2.gz VMFSNPKTMDSJQF-UHFFFAOYSA-N 0 0 292.298 3.105 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccncc2)cc1 ZINC000032779448 171750274 /nfs/dbraw/zinc/75/02/74/171750274.db2.gz QLPGWEBTBAHTBQ-INIZCTEOSA-N 0 0 292.342 3.322 50 30 CGEARN C#Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1 ZINC000035181248 172034899 /nfs/dbraw/zinc/03/48/99/172034899.db2.gz YBUKQSKUIDSUCJ-UHFFFAOYSA-N 0 0 289.132 3.011 50 30 CGEARN CSCc1nnc(SCc2cc(C#N)ccc2F)o1 ZINC000040023672 174183160 /nfs/dbraw/zinc/18/31/60/174183160.db2.gz QUCPCLPFIWXWHT-UHFFFAOYSA-N 0 0 295.364 3.236 50 30 CGEARN N#Cc1cccc(Oc2nccc(C(F)(F)F)n2)c1 ZINC000040051200 174184996 /nfs/dbraw/zinc/18/49/96/174184996.db2.gz ZFJSVTJWLHFBHX-UHFFFAOYSA-N 0 0 265.194 3.159 50 30 CGEARN C=C(C)CN(CC)C(=O)CSc1ccc(OC)cc1 ZINC000040161913 174196441 /nfs/dbraw/zinc/19/64/41/174196441.db2.gz MSBVHYDMKMXNJU-UHFFFAOYSA-N 0 0 279.405 3.212 50 30 CGEARN CC[C@](C)(C#N)NC(=O)Cc1cccc2ccccc21 ZINC000040358260 174245711 /nfs/dbraw/zinc/24/57/11/174245711.db2.gz RFJCNSTYOLWPHY-QGZVFWFLSA-N 0 0 266.344 3.191 50 30 CGEARN Cc1cc([C@H]2CCCN2Cc2ccccc2C#N)on1 ZINC000040536466 174320740 /nfs/dbraw/zinc/32/07/40/174320740.db2.gz OEAHYTSUGWSBFQ-OAHLLOKOSA-N 0 0 267.332 3.192 50 30 CGEARN N#Cc1ccc(N(Cc2ccsc2)C2CC2)nc1 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368505788 /nfs/dbraw/zinc/50/57/88/368505788.db2.gz XQKDWOZTCSCTKC-QWRGUYRKSA-N 0 0 287.388 3.372 50 30 CGEARN N#CCSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000003531889 368511418 /nfs/dbraw/zinc/51/14/18/368511418.db2.gz AIVAIVWZRPUSOK-UHFFFAOYSA-N 0 0 282.328 3.143 50 30 CGEARN Oc1ccc(/C=N/N=C2/C[C@@H](c3ccccc3)N=N2)c(O)c1 ZINC000004575247 368551944 /nfs/dbraw/zinc/55/19/44/368551944.db2.gz AWESEVIGGXETBK-QFMDIYGRSA-N 0 0 294.314 3.427 50 30 CGEARN COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1C ZINC000004655920 368554820 /nfs/dbraw/zinc/55/48/20/368554820.db2.gz IPMKLRKZKBQYFA-UHFFFAOYSA-N 0 0 278.307 3.466 50 30 CGEARN N#CCCN(Cc1ccccc1)C(=O)c1cccs1 ZINC000004325330 368543555 /nfs/dbraw/zinc/54/35/55/368543555.db2.gz VKEDPCZGXGVKAT-UHFFFAOYSA-N 0 0 270.357 3.304 50 30 CGEARN Clc1ccc(N=NCc2ccnc3ccccc23)nn1 ZINC000004419351 368546105 /nfs/dbraw/zinc/54/61/05/368546105.db2.gz ZUJIDOVYRJSYKF-RQZCQDPDSA-N 0 0 283.722 3.124 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1cccs1 ZINC000004582854 368551384 /nfs/dbraw/zinc/55/13/84/368551384.db2.gz KHQKCSLSMCULSA-HWKANZROSA-N 0 0 258.298 3.373 50 30 CGEARN O=C(C#Cc1ccccc1)Nc1ccc2c(c1)CCC2 ZINC000006740995 368569480 /nfs/dbraw/zinc/56/94/80/368569480.db2.gz SWBYXYFXZBYILS-UHFFFAOYSA-N 0 0 261.324 3.166 50 30 CGEARN N#Cc1ccccc1COC(=O)c1ccc(Cl)c(N)c1 ZINC000010876247 368586633 /nfs/dbraw/zinc/58/66/33/368586633.db2.gz LQVREBHGJQNNLA-UHFFFAOYSA-N 0 0 286.718 3.151 50 30 CGEARN C[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000005693441 368565169 /nfs/dbraw/zinc/56/51/69/368565169.db2.gz NUUCZVYSLLICES-ZWNOBZJWSA-N 0 0 259.309 3.457 50 30 CGEARN COc1ccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc1 ZINC000012879577 368631894 /nfs/dbraw/zinc/63/18/94/368631894.db2.gz BOHAWDQJAFDPCA-DHDCSXOGSA-N 0 0 282.295 3.325 50 30 biogenic CGEARN N#Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1 ZINC000012990179 368639678 /nfs/dbraw/zinc/63/96/78/368639678.db2.gz ADWGPFGCVUIOJI-UHFFFAOYSA-N 0 0 295.273 3.326 50 30 CGEARN COc1ccc([C@@H]2C[C@@H]2/C(=N/O)c2ccccn2)cc1 ZINC000013123176 368644121 /nfs/dbraw/zinc/64/41/21/368644121.db2.gz OJGRNFVPEVPBEU-IAOFPLEJSA-N 0 0 268.316 3.072 50 30 CGEARN CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000013220435 368647580 /nfs/dbraw/zinc/64/75/80/368647580.db2.gz HBLLYJOWYYMLSE-SFQUDFHCSA-N 0 0 298.415 3.073 50 30 CGEARN N#CC1(NC(=O)CNc2cccc3ccccc32)CCCC1 ZINC000015289308 368692059 /nfs/dbraw/zinc/69/20/59/368692059.db2.gz GKLMFKFWHAKFHP-UHFFFAOYSA-N 0 0 293.370 3.204 50 30 CGEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 ZINC000016348064 368711284 /nfs/dbraw/zinc/71/12/84/368711284.db2.gz UCJVMVDBDAKZGK-RMKNXTFCSA-N 0 0 269.300 3.443 50 30 CGEARN COc1cccc(CN(C)Cc2cccc(C#N)c2)c1OC ZINC000016378427 368712729 /nfs/dbraw/zinc/71/27/29/368712729.db2.gz NEHVVPNTZZOSSH-UHFFFAOYSA-N 0 0 296.370 3.207 50 30 CGEARN Clc1cc(Br)ccc1NC1=NCCS1 ZINC000013835943 368668610 /nfs/dbraw/zinc/66/86/10/368668610.db2.gz FUZPZXMSQDNXLF-UHFFFAOYSA-N 0 0 291.601 3.426 50 30 CGEARN N#Cc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2 ZINC000013946008 368671349 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/nfs/dbraw/zinc/67/10/08/369671008.db2.gz CEWQLSVQFGAIND-DGCLKSJQSA-N 0 0 274.364 3.281 50 30 CGEARN Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)c1ccncc1 ZINC000069615264 369764953 /nfs/dbraw/zinc/76/49/53/369764953.db2.gz RZXLCGOADOMLDV-LBPRGKRZSA-N 0 0 280.331 3.144 50 30 CGEARN CC[C@H](C#N)NC(=O)c1cc(C2CC2)nc2ccccc21 ZINC000069633290 369766019 /nfs/dbraw/zinc/76/60/19/369766019.db2.gz BFRVEKXGWINITC-GFCCVEGCSA-N 0 0 279.343 3.144 50 30 CGEARN N#Cc1ccc(SCc2nc(-c3ccncc3)no2)cc1 ZINC000069894000 369775248 /nfs/dbraw/zinc/77/52/48/369775248.db2.gz SMCWCYHGTBZSCQ-UHFFFAOYSA-N 0 0 294.339 3.296 50 30 CGEARN CN(C(=O)c1cccc(C#N)c1)[C@H]1CCc2ccccc2C1 ZINC000074606009 369884256 /nfs/dbraw/zinc/88/42/56/369884256.db2.gz QXIGRYJZUHDAQT-SFHVURJKSA-N 0 0 290.366 3.188 50 30 CGEARN Cc1ccc(SC2(C(=O)NCC#N)CCCC2)cc1 ZINC000079801184 369978183 /nfs/dbraw/zinc/97/81/83/369978183.db2.gz QZIZYZCZMVQCDS-UHFFFAOYSA-N 0 0 274.389 3.040 50 30 CGEARN N#CCCN(Cc1ccco1)Cc1nc2c(cccc2F)[nH]1 ZINC000081517743 369997409 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/nfs/dbraw/zinc/05/38/47/370053847.db2.gz IPIGIMGRQCXEDL-UHFFFAOYSA-N 0 0 269.323 3.114 50 30 CGEARN CCCCCCCCCCOCCOCCOCCO ZINC000100070166 370271560 /nfs/dbraw/zinc/27/15/60/370271560.db2.gz UKODLHVFJRCQME-UHFFFAOYSA-N 0 0 290.444 3.169 50 30 CGEARN Cc1ccc(C(=O)C=C(O)C(=O)Nc2ccccc2)cc1 ZINC000100223196 370273852 /nfs/dbraw/zinc/27/38/52/370273852.db2.gz ORNOYARPQPNKBV-WJDWOHSUSA-N 0 0 281.311 3.258 50 30 CGEARN Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1 ZINC000100466736 370279726 /nfs/dbraw/zinc/27/97/26/370279726.db2.gz CUXJHQSDEDMQMM-FLIBITNWSA-N 0 0 269.325 3.275 50 30 CGEARN Cc1cc(C)c(CNC(=O)N2CCC[C@H](C#N)C2)c(C)c1 ZINC000426589047 372165192 /nfs/dbraw/zinc/16/51/92/372165192.db2.gz NVBHVKFHVOGNML-OAHLLOKOSA-N 0 0 285.391 3.057 50 30 CGEARN Cc1ccc(NC(=O)C(C)(C)c2c[nH]cn2)c(F)c1 ZINC000328594580 374369272 /nfs/dbraw/zinc/36/92/72/374369272.db2.gz VRTOLLTWQWSCCV-UHFFFAOYSA-N 0 0 261.300 3.423 50 30 CGEARN CCCC(C#N)(CCC)NC(=O)Cc1c[nH]c2ncccc12 ZINC000084740372 541934840 /nfs/dbraw/zinc/93/48/40/541934840.db2.gz FFBCUHCSBLJBME-UHFFFAOYSA-N 0 0 298.390 3.084 50 30 CGEARN O=C(NCC(F)(F)F)Nc1cnc(-c2ccccc2)nc1 ZINC000330031630 374446527 /nfs/dbraw/zinc/44/65/27/374446527.db2.gz BKJRSBGEJTWMKL-UHFFFAOYSA-N 0 0 296.252 3.032 50 30 CGEARN COCCc1nsc(Oc2ccc(C#N)cc2Cl)n1 ZINC000193334719 375862078 /nfs/dbraw/zinc/86/20/78/375862078.db2.gz GAKRNLDGUZNNHU-UHFFFAOYSA-N 0 0 295.751 3.044 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc2c(c1)COC2 ZINC000338279209 376309906 /nfs/dbraw/zinc/30/99/06/376309906.db2.gz CCHUQNUSTLTZPU-UHFFFAOYSA-N 0 0 295.298 3.109 50 30 CGEARN C=C[C@@H]1CCCCN1c1ncnc2c1cnn2C(C)(C)C ZINC000225605631 376317936 /nfs/dbraw/zinc/31/79/36/376317936.db2.gz MOGCPFRQFRFJDH-GFCCVEGCSA-N 0 0 285.395 3.126 50 30 CGEARN CCC[C@H](C#N)NC(=O)CCc1ccc([C@H]2C[C@H]2C)o1 ZINC000241815994 376778921 /nfs/dbraw/zinc/77/89/21/376778921.db2.gz SESZBACVBITIRD-BZPMIXESSA-N 0 0 274.364 3.144 50 30 CGEARN CC(C)Oc1cccc(OCCN2CCC[C@H](C#N)C2)c1 ZINC000244708292 376796778 /nfs/dbraw/zinc/79/67/78/376796778.db2.gz KRBWYTUGQJBHIX-OAHLLOKOSA-N 0 0 288.391 3.088 50 30 CGEARN NC(=O)c1cccc(N=Cc2ccccc2Cl)c1 ZINC000252461986 377624302 /nfs/dbraw/zinc/62/43/02/377624302.db2.gz OXVHUDZOYAPTHK-UHFFFAOYSA-N 0 0 258.708 3.190 50 30 CGEARN COc1ccc(/C=C2/CCC/C(=C/C=NN(C)C)C2=O)cc1 ZINC000252512129 377635509 /nfs/dbraw/zinc/63/55/09/377635509.db2.gz NAEHZEKETLQJLO-XDCLQYAYSA-N 0 0 298.386 3.305 50 30 CGEARN CC(Nc1ccccc1)=C1C(=O)ON=C1c1ccccc1 ZINC000252598917 377641060 /nfs/dbraw/zinc/64/10/60/377641060.db2.gz DEOBKYXZAMDTGR-HNNXBMFYSA-N 0 0 278.311 3.356 50 30 CGEARN CC(=[NH+][N-]c1ccc([N+](=O)[O-])cc1)c1cccc(N)c1 ZINC000252606576 377641413 /nfs/dbraw/zinc/64/14/13/377641413.db2.gz GTMZLJUZLZQSLC-UHFFFAOYSA-N 0 0 270.292 3.013 50 30 CGEARN C=CCN=c1scc(-c2ccccc2)n1CC=C ZINC000252677640 377650309 /nfs/dbraw/zinc/65/03/09/377650309.db2.gz ZKFBRJUUZAVMFD-UHFFFAOYSA-N 0 0 256.374 3.489 50 30 CGEARN Cc1ccsc1C=NNC(=S)NCc1ccccc1 ZINC000254395166 377705710 /nfs/dbraw/zinc/70/57/10/377705710.db2.gz BEBBPHXBUJEGFH-UHFFFAOYSA-N 0 0 289.429 3.055 50 30 CGEARN CCCCC[C@@H]1CC(=NOC(C)=O)C=C(C)[C@@H]1C(=O)OC ZINC000254877085 377714875 /nfs/dbraw/zinc/71/48/75/377714875.db2.gz BBBXFXOZTZNUFA-HIFRSBDPSA-N 0 0 295.379 3.241 50 30 CGEARN COc1ccccc1NC(=S)NN=C1C=C(C)CC1 ZINC000254879730 377714935 /nfs/dbraw/zinc/71/49/35/377714935.db2.gz OHTQGWPYWSYUDB-UHFFFAOYSA-N 0 0 275.377 3.078 50 30 CGEARN ON=Cc1cc2ccccc2nc1N1CCCCC1 ZINC000254834307 377714951 /nfs/dbraw/zinc/71/49/51/377714951.db2.gz YHVCGSGZRMOVNQ-UHFFFAOYSA-N 0 0 255.321 3.033 50 30 CGEARN C=C(C)CNC(=S)NN=C(C)c1ccc(Cl)s1 ZINC000254826630 377715174 /nfs/dbraw/zinc/71/51/74/377715174.db2.gz XFHNOWZSTIYADC-UHFFFAOYSA-N 0 0 287.841 3.166 50 30 CGEARN COc1ccc(NC(=O)[C@H](C)ON=Cc2ccccc2)cc1 ZINC000254441683 377707625 /nfs/dbraw/zinc/70/76/25/377707625.db2.gz XSBDTHBCYCALPP-ZDUSSCGKSA-N 0 0 298.342 3.073 50 30 CGEARN CC(C)C(=O)N1CCCSC1=Nc1ccccc1 ZINC000254483370 377708068 /nfs/dbraw/zinc/70/80/68/377708068.db2.gz AIIFWYDFRREVHT-UHFFFAOYSA-N 0 0 262.378 3.296 50 30 CGEARN O=C(CON=Cc1ccco1)Nc1ccc(F)c(Cl)c1 ZINC000254519316 377708985 /nfs/dbraw/zinc/70/89/85/377708985.db2.gz AAYQIXINKBUAJT-UHFFFAOYSA-N 0 0 296.685 3.061 50 30 CGEARN Cc1ccc(C=NN2CCN(c3ccc(C)cc3)CC2)cc1 ZINC000254514582 377709205 /nfs/dbraw/zinc/70/92/05/377709205.db2.gz QJTCQSKASBGRBR-UHFFFAOYSA-N 0 0 293.414 3.460 50 30 CGEARN CCOc1ccc(-n2c(C)cc(C=NN(C)C)c2C)cc1 ZINC000254710819 377711336 /nfs/dbraw/zinc/71/13/36/377711336.db2.gz INOGMQIRBVRBPI-UHFFFAOYSA-N 0 0 285.391 3.388 50 30 CGEARN CN(C(=O)CC#N)[C@@H]1CCCC[C@H]1c1ccccc1 ZINC000585088176 378397324 /nfs/dbraw/zinc/39/73/24/378397324.db2.gz NREPOMHXNDQMEN-LSDHHAIUSA-N 0 0 256.349 3.085 50 30 CGEARN COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 ZINC000000145973 169553463 /nfs/dbraw/zinc/55/34/63/169553463.db2.gz CVEOFOQULTXCSE-OVCLIPMQSA-N 0 0 268.268 3.017 50 30 CGEARN C=CCN(CC=C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000000288696 169597967 /nfs/dbraw/zinc/59/79/67/169597967.db2.gz FFQFMJTUKZJINL-UHFFFAOYSA-N 0 0 280.711 3.062 50 30 CGEARN CC(=NNc1ccccc1)C(=O)Nc1ccc(C)cc1 ZINC000221858508 542287922 /nfs/dbraw/zinc/28/79/22/542287922.db2.gz AYLBFJKLBCVEGK-QGOAFFKASA-N 0 0 267.332 3.422 50 30 CGEARN N#C[C@@H](Cc1cccnc1)C(=O)Nc1cccc(Cl)c1 ZINC000000419706 169635923 /nfs/dbraw/zinc/63/59/23/169635923.db2.gz SMMVQCGECIFXPL-GFCCVEGCSA-N 0 0 285.734 3.056 50 30 CGEARN Cc1cc(C#N)nc(N[C@H]2CCC[C@@H](C(F)(F)F)C2)n1 ZINC000280954229 195043556 /nfs/dbraw/zinc/04/35/56/195043556.db2.gz KBFSGFWAPFQHKV-ZJUUUORDSA-N 0 0 284.285 3.190 50 30 CGEARN Cc1cc(C)nc(/N=C/C(Cl)(Cl)Cl)n1 ZINC000003121588 291872570 /nfs/dbraw/zinc/87/25/70/291872570.db2.gz UIZRYRAPSCFONI-UUILKARUSA-N 0 0 252.532 3.166 50 30 CGEARN Cn1cc(C(=O)/C=C\c2nc(-c3ccccc3)cs2)cn1 ZINC000096297237 256774160 /nfs/dbraw/zinc/77/41/60/256774160.db2.gz JXQXLDJJDIFICT-FPLPWBNLSA-N 0 0 295.367 3.440 50 30 CGEARN CC(=C\c1ccccc1)/C=C\C(=O)c1cnn(C)c1 ZINC000096298172 256773812 /nfs/dbraw/zinc/77/38/12/256773812.db2.gz GKWUQAPJKRBODT-JQHRQWORSA-N 0 0 252.317 3.263 50 30 CGEARN C[C@H](NC(=O)NCC#Cc1ccccc1)c1ccccc1 ZINC000032802862 533627392 /nfs/dbraw/zinc/62/73/92/533627392.db2.gz LSSLSJDHTLXREH-HNNXBMFYSA-N 0 0 278.355 3.099 50 30 CGEARN C[C@@H]1CCc2c(sc3ncnc(N(C)CCC#N)c23)C1 ZINC000003255099 391916768 /nfs/dbraw/zinc/91/67/68/391916768.db2.gz MZSQUZJJFUQGRH-SNVBAGLBSA-N 0 0 286.404 3.166 50 30 CGEARN C#CC1(NC(=O)Nc2ccc(F)cc2F)CCCCC1 ZINC000004108927 391918538 /nfs/dbraw/zinc/91/85/38/391918538.db2.gz WEGKUFDVJYMCGI-UHFFFAOYSA-N 0 0 278.302 3.422 50 30 CGEARN CN(C)/C=C1\Cc2c(cc(Cl)cc2Cl)C1=O ZINC000029763421 391957865 /nfs/dbraw/zinc/95/78/65/391957865.db2.gz GDKVVQLXMBFLII-VOTSOKGWSA-N 0 0 256.132 3.178 50 30 CGEARN C=CCN(Cc1ccccc1C)C(=O)CC1CCOCC1 ZINC000055413945 392097260 /nfs/dbraw/zinc/09/72/60/392097260.db2.gz LAGBTRRBJVZTEZ-UHFFFAOYSA-N 0 0 287.403 3.326 50 30 CGEARN CCN(C[C@H](C)C#N)C(=O)CCSc1ccccc1 ZINC000058292118 392113846 /nfs/dbraw/zinc/11/38/46/392113846.db2.gz OVORPZYNVKLROW-CYBMUJFWSA-N 0 0 276.405 3.177 50 30 CGEARN N#CCN(C(=O)c1ccc(Oc2cccnc2)cc1)C1CC1 ZINC000058289918 392114479 /nfs/dbraw/zinc/11/44/79/392114479.db2.gz NUDNLOKNNDNQPY-UHFFFAOYSA-N 0 0 293.326 3.002 50 30 CGEARN C#CCCCCOC(=O)c1cccc2oc(C)nc21 ZINC000225528732 130812033 /nfs/dbraw/zinc/81/20/33/130812033.db2.gz JXQNVNSZDBUTCP-UHFFFAOYSA-N 0 0 257.289 3.097 50 30 CGEARN C=CCOCCCC(=O)N1CCc2cc(F)ccc2[C@@H]1C ZINC000080401110 392221672 /nfs/dbraw/zinc/22/16/72/392221672.db2.gz RVJVDCKXBPWCNA-ZDUSSCGKSA-N 0 0 291.366 3.254 50 30 CGEARN Cn1cc(C(=O)/C=C\c2cccc(Br)c2)cn1 ZINC000096298770 392247593 /nfs/dbraw/zinc/24/75/93/392247593.db2.gz APEMFUWXFJLPGP-WAYWQWQTSA-N 0 0 291.148 3.079 50 30 CGEARN CC(/C=C/C(=O)c1cnn(C)c1)=C\c1ccccc1 ZINC000096298174 392247939 /nfs/dbraw/zinc/24/79/39/392247939.db2.gz GKWUQAPJKRBODT-PEGOPYGQSA-N 0 0 252.317 3.263 50 30 CGEARN CSc1ccc(/C=C\C(=O)c2cnn(C)c2)cc1 ZINC000096311111 392248056 /nfs/dbraw/zinc/24/80/56/392248056.db2.gz PWNDRUYDCMTHOY-YVMONPNESA-N 0 0 258.346 3.038 50 30 CGEARN Cc1csc([C@H](C#N)C(=O)Cc2cc(C)ccc2C)n1 ZINC000096403783 392249418 /nfs/dbraw/zinc/24/94/18/392249418.db2.gz XEGHBZFOPQFDNN-CQSZACIVSA-N 0 0 284.384 3.487 50 30 CGEARN COc1cccc(F)c1C(=O)/C=C/c1cccnc1 ZINC000096429865 392253332 /nfs/dbraw/zinc/25/33/32/392253332.db2.gz OATSWQDVSWXUMM-BQYQJAHWSA-N 0 0 257.264 3.125 50 30 CGEARN O=C(/C=C\c1ccccc1)c1cccc(N2CCOCC2)c1 ZINC000096931823 392258888 /nfs/dbraw/zinc/25/88/88/392258888.db2.gz DCYYACMDDXWZKE-KTKRTIGZSA-N 0 0 293.366 3.419 50 30 CGEARN Cc1ccc(C)c(N[C@]2(C#N)c3ccccc3NC2=O)c1 ZINC000000523446 292085639 /nfs/dbraw/zinc/08/56/39/292085639.db2.gz YONWIGYZXOJHOH-QGZVFWFLSA-N 0 0 277.327 3.087 50 30 CGEARN Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccc(C)cc2)s1 ZINC000103503765 397648873 /nfs/dbraw/zinc/64/88/73/397648873.db2.gz XYHQLTYWIXEMPA-CYBMUJFWSA-N 0 0 298.367 3.326 50 30 CGEARN Cc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1 ZINC000103503756 397649092 /nfs/dbraw/zinc/64/90/92/397649092.db2.gz BGIVQRWSRPYUBS-HNNXBMFYSA-N 0 0 296.301 3.095 50 30 CGEARN Cc1n[nH]c(=S)c(C#N)c1C=Cc1ccccc1 ZINC000105054701 397650929 /nfs/dbraw/zinc/65/09/29/397650929.db2.gz GUKNVPRFGJIRNA-FPLPWBNLSA-N 0 0 253.330 3.490 50 30 CGEARN CC(NCc1ccccc1)=C1C(=O)ON=C1c1ccccc1 ZINC000108669827 397653072 /nfs/dbraw/zinc/65/30/72/397653072.db2.gz UKLJNTPUPZSDIF-DTQAZKPQSA-N 0 0 292.338 3.011 50 30 CGEARN CC(=O)Nc1ccc(/C=C2/COc3ccccc3C2=O)cc1 ZINC000006313171 397603273 /nfs/dbraw/zinc/60/32/73/397603273.db2.gz YIOFKDNRFXPGIZ-UVTDQMKNSA-N 0 0 293.322 3.304 50 30 CGEARN Cc1ccc(C(=O)C=CNc2ccccc2C(N)=O)cc1C ZINC000044843978 397620088 /nfs/dbraw/zinc/62/00/88/397620088.db2.gz KIANOXMTOUMQCC-MDZDMXLPSA-N 0 0 294.354 3.211 50 30 CGEARN CCCCCCCCS(=O)(=O)CCSC(C)=O ZINC000003159932 169863172 /nfs/dbraw/zinc/86/31/72/169863172.db2.gz LXUVRIOFMUSPMB-UHFFFAOYSA-N 0 0 280.455 3.041 50 30 CGEARN C=CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl ZINC000004699229 170000724 /nfs/dbraw/zinc/00/07/24/170000724.db2.gz KDMSPACLTALJEC-MRVPVSSYSA-N 0 0 274.147 3.063 50 30 CGEARN Cc1ccc(S(=O)(=O)/N=C/c2ccc(Cl)cc2)cc1 ZINC000004712491 170003742 /nfs/dbraw/zinc/00/37/42/170003742.db2.gz LKDZCWUUTSGZNH-MHWRWJLKSA-N 0 0 293.775 3.456 50 30 CGEARN C[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 ZINC000004713337 170003806 /nfs/dbraw/zinc/00/38/06/170003806.db2.gz QDWKJWZJSSEORS-GODLUVHNSA-N 0 0 260.293 3.115 50 30 CGEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1O ZINC000004743053 170009880 /nfs/dbraw/zinc/00/98/80/170009880.db2.gz AXHXYVUOABJDPV-GXDHUFHOSA-N 0 0 296.351 3.284 50 30 CGEARN CC/N=C1\S/C(=C\c2ccccc2OC)C(=O)N1CC ZINC000004745696 170010082 /nfs/dbraw/zinc/01/00/82/170010082.db2.gz KTJQZJXWFUHYRM-MBEWDDOBSA-N 0 0 290.388 3.007 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)c1ccccc1Cl ZINC000004807663 170020036 /nfs/dbraw/zinc/02/00/36/170020036.db2.gz HIZFOPPBLDESGR-UHFFFAOYSA-N 0 0 287.702 3.439 50 30 CGEARN Cc1cccc(C(=N)NOC(=O)c2ccc(Cl)cc2)c1 ZINC000004845441 170029515 /nfs/dbraw/zinc/02/95/15/170029515.db2.gz YVKDVOGOTYEXRK-UHFFFAOYSA-N 0 0 288.734 3.126 50 30 CGEARN C[C@@H](/N=C/c1ccc(O)cc1)[C@H]1COc2ccccc2O1 ZINC000004863001 170032197 /nfs/dbraw/zinc/03/21/97/170032197.db2.gz SFECSRDBATWEHZ-UQHFZTGISA-N 0 0 283.327 3.040 50 30 CGEARN COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C#N ZINC000004905996 170039063 /nfs/dbraw/zinc/03/90/63/170039063.db2.gz WWVBLGJWZONFIA-UHFFFAOYSA-N 0 0 283.287 3.087 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(F)cc1 ZINC000004906027 170039742 /nfs/dbraw/zinc/03/97/42/170039742.db2.gz PQUBMCJTJTUSJR-UHFFFAOYSA-N 0 0 271.251 3.218 50 30 CGEARN C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C#N)c2ccccc21 ZINC000005023428 170057220 /nfs/dbraw/zinc/05/72/20/170057220.db2.gz ODLUVKIDPKHFKE-ZIAGYGMSSA-N 0 0 295.386 3.302 50 30 CGEARN C=CCNc1oc(/C=C/c2ccccc2)nc1C#N ZINC000005027914 170057669 /nfs/dbraw/zinc/05/76/69/170057669.db2.gz WARZERDBFRTWKA-CMDGGOBGSA-N 0 0 251.289 3.315 50 30 aggregator CGEARN Cc1cccc(NC(=O)COc2ccc(C#N)cc2)c1C ZINC000005108818 170066734 /nfs/dbraw/zinc/06/67/34/170066734.db2.gz LBNVDFIYACAZPK-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1O ZINC000005119537 170068093 /nfs/dbraw/zinc/06/80/93/170068093.db2.gz YGYUCPKKRGUHKY-CXUHLZMHSA-N 0 0 299.355 3.457 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1 ZINC000005128079 170068916 /nfs/dbraw/zinc/06/89/16/170068916.db2.gz WYQHZANXMKJOBP-RUDMXATFSA-N 0 0 269.256 3.197 50 30 CGEARN Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1 ZINC000005175293 170073604 /nfs/dbraw/zinc/07/36/04/170073604.db2.gz JTRSQAFGGRNZFJ-ZZXKWVIFSA-N 0 0 296.322 3.368 50 30 biogenic CGEARN CCOc1cccc(/C=N/c2ccc3c(c2)OCCO3)c1O ZINC000005273452 170081776 /nfs/dbraw/zinc/08/17/76/170081776.db2.gz SEZJYGBHGHATIV-WOJGMQOQSA-N 0 0 299.326 3.313 50 30 CGEARN CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1 ZINC000005342001 170087919 /nfs/dbraw/zinc/08/79/19/170087919.db2.gz DCELCFQVBBHIMU-CMDGGOBGSA-N 0 0 258.346 3.068 50 30 CGEARN CCCOc1cc(Br)c(C#N)cc1OC ZINC000005952102 170161292 /nfs/dbraw/zinc/16/12/92/170161292.db2.gz YXPUWJRTDYRINR-UHFFFAOYSA-N 0 0 270.126 3.118 50 30 CGEARN CCc1cccc(C)c1NC(=O)CNc1cccc(C#N)c1 ZINC000006250060 170185186 /nfs/dbraw/zinc/18/51/86/170185186.db2.gz DHGAJUNTGXRCCM-UHFFFAOYSA-N 0 0 293.370 3.480 50 30 CGEARN CO/N=C(\C)c1ncc(C(F)(F)F)cc1Cl ZINC000006261804 170186220 /nfs/dbraw/zinc/18/62/20/170186220.db2.gz KXOGICGBGQKLRR-PJQLUOCWSA-N 0 0 252.623 3.124 50 30 CGEARN Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-] ZINC000006524614 170210132 /nfs/dbraw/zinc/21/01/32/170210132.db2.gz WYMFNOSMVPKDGX-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN Cc1cc(C(=O)/C=C/c2ccc(OC(F)F)cc2)n(C)n1 ZINC000006527840 170210525 /nfs/dbraw/zinc/21/05/25/170210525.db2.gz BOLOMBCQULWWCF-VMPITWQZSA-N 0 0 292.285 3.226 50 30 CGEARN Cc1ccc(C=NN2C(=S)N=NC2c2ccccc2)o1 ZINC000006556899 170213022 /nfs/dbraw/zinc/21/30/22/170213022.db2.gz AKVXYPCEAUXPPH-OQLLNIDSSA-N 0 0 284.344 3.017 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1ccc(OC)cc1OC ZINC000006699752 170228504 /nfs/dbraw/zinc/22/85/04/170228504.db2.gz FRNYBJLBQAMHKU-UHFFFAOYSA-N 0 0 290.363 3.017 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O ZINC000006847728 170248703 /nfs/dbraw/zinc/24/87/03/170248703.db2.gz LKWWJGGLULNRBP-DHDCSXOGSA-N 0 0 252.269 3.311 50 30 biogenic CGEARN N#Cc1cccc(NC(=O)Nc2ccc(F)cc2)c1 ZINC000006863075 170250524 /nfs/dbraw/zinc/25/05/24/170250524.db2.gz KWBOHAVAUOBPNS-UHFFFAOYSA-N 0 0 255.252 3.341 50 30 CGEARN CCOC(=O)c1ccc(OCc2ccccc2C#N)cc1 ZINC000007005968 170261740 /nfs/dbraw/zinc/26/17/40/170261740.db2.gz RTLQDDFJNGFMAI-UHFFFAOYSA-N 0 0 281.311 3.314 50 30 CGEARN N#CC1(C(=O)Nc2ccc3c(c2)CCC3)CCCC1 ZINC000007334391 170277818 /nfs/dbraw/zinc/27/78/18/170277818.db2.gz GSVMAAPLSPDMMH-UHFFFAOYSA-N 0 0 254.333 3.198 50 30 CGEARN N#Cc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000007658239 170296503 /nfs/dbraw/zinc/29/65/03/170296503.db2.gz XDJIMPVYYUBDMN-RMKNXTFCSA-N 0 0 294.266 3.085 50 30 CGEARN Cc1c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(C#N)n1C ZINC000007740491 170300223 /nfs/dbraw/zinc/30/02/23/170300223.db2.gz HGQXBOIZKLHSPR-VOTSOKGWSA-N 0 0 295.298 3.010 50 30 CGEARN C#CC(CC)(CC)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 ZINC000007777545 170301757 /nfs/dbraw/zinc/30/17/57/170301757.db2.gz UHOKYMWSXDMIJU-GFCCVEGCSA-N 0 0 293.794 3.416 50 30 CGEARN C#CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1 ZINC000008570556 170340883 /nfs/dbraw/zinc/34/08/83/170340883.db2.gz WVUSTPBSUUAQKN-UHFFFAOYSA-N 0 0 276.295 3.416 50 30 CGEARN C[C@@H](C#N)Sc1nnc(NCc2ccc(F)cc2)s1 ZINC000008944825 170359472 /nfs/dbraw/zinc/35/94/72/170359472.db2.gz JBXWARZKGYUKOH-QMMMGPOBSA-N 0 0 294.380 3.293 50 30 CGEARN Cc1ccc(C)c(NCC(=O)Nc2ccccc2C#N)c1 ZINC000009338992 170373341 /nfs/dbraw/zinc/37/33/41/170373341.db2.gz ZIORWLDVLWASSA-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN C=CCn1cnnc1SCc1nc2ccccc2nc1C ZINC000009366471 170374455 /nfs/dbraw/zinc/37/44/55/170374455.db2.gz DGWIBNZCVSTIBA-UHFFFAOYSA-N 0 0 297.387 3.008 50 30 CGEARN Cc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1[N+](=O)[O-] ZINC000009448203 170376929 /nfs/dbraw/zinc/37/69/29/170376929.db2.gz DJLJLYYDAJKCBS-UHFFFAOYSA-N 0 0 295.298 3.222 50 30 CGEARN C=CCOc1cccc(NC(=O)Cc2ccc(OC)cc2)c1 ZINC000012137931 170470311 /nfs/dbraw/zinc/47/03/11/170470311.db2.gz FOCGSRHDRYFJMW-UHFFFAOYSA-N 0 0 297.354 3.441 50 30 CGEARN CC(=O)c1ccccc1OCCOc1ccccc1C#N ZINC000012931283 170521409 /nfs/dbraw/zinc/52/14/09/170521409.db2.gz RVNHGFDKEFXSRY-UHFFFAOYSA-N 0 0 281.311 3.219 50 30 CGEARN N#Cc1ccsc1NC(=O)c1ccc2ccccc2n1 ZINC000014626639 170639368 /nfs/dbraw/zinc/63/93/68/170639368.db2.gz RRKVLIMRZUIMEP-UHFFFAOYSA-N 0 0 279.324 3.420 50 30 CGEARN CCOc1cccc(CNc2ccc(C#N)cc2)c1O ZINC000019951096 170939124 /nfs/dbraw/zinc/93/91/24/170939124.db2.gz RGZCONXLFADDLA-UHFFFAOYSA-N 0 0 268.316 3.275 50 30 CGEARN Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2 ZINC000020438159 171202910 /nfs/dbraw/zinc/20/29/10/171202910.db2.gz DXWJCQUICVAIDC-UHFFFAOYSA-N 0 0 297.358 3.318 50 30 CGEARN COc1cc(NCc2ccc(C#N)cc2)cc(OC)c1OC ZINC000020826519 171273675 /nfs/dbraw/zinc/27/36/75/171273675.db2.gz CJHMBEQNAIKXHL-UHFFFAOYSA-N 0 0 298.342 3.196 50 30 CGEARN C=CCn1c2ccccc2nc1[C@@H]1CCCN1C(=O)CC ZINC000021787079 171322673 /nfs/dbraw/zinc/32/26/73/171322673.db2.gz UVBPXSUVMFEAHK-HNNXBMFYSA-N 0 0 283.375 3.296 50 30 CGEARN C=C(Cl)CSc1nc2sccc2c(N)n1 ZINC000022133157 171355207 /nfs/dbraw/zinc/35/52/07/171355207.db2.gz KYYGOFXQJMDHMC-UHFFFAOYSA-N 0 0 257.771 3.118 50 30 CGEARN CC(C)c1nc(CC(=O)Nc2cccc(C#N)c2)cs1 ZINC000031676908 171643207 /nfs/dbraw/zinc/64/32/07/171643207.db2.gz KRAWWSIEOWNTLW-UHFFFAOYSA-N 0 0 285.372 3.319 50 30 CGEARN C#CCNC(=O)N[C@H](c1cccs1)c1ccc(C)cc1 ZINC000032794883 171751273 /nfs/dbraw/zinc/75/12/73/171751273.db2.gz DLKQOFYYUQCQRX-HNNXBMFYSA-N 0 0 284.384 3.078 50 30 CGEARN C[C@H](SC(F)(F)F)C(=O)Nc1cccc(C#N)c1 ZINC000032914388 171761928 /nfs/dbraw/zinc/76/19/28/171761928.db2.gz LQNIGFGEYOKJPN-ZETCQYMHSA-N 0 0 274.267 3.138 50 30 CGEARN N#Cc1ccccc1NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033294475 171778756 /nfs/dbraw/zinc/77/87/56/171778756.db2.gz HKUHMAIYQJTKOV-YFHOEESVSA-N 0 0 293.282 3.118 50 30 CGEARN N#Cc1nc(-c2cccnc2)oc1NCCc1cccs1 ZINC000035672293 172344059 /nfs/dbraw/zinc/34/40/59/172344059.db2.gz JUTIYGHLHVYHBD-UHFFFAOYSA-N 0 0 296.355 3.324 50 30 CGEARN C[C@H](NC(=O)NCc1cccc(F)c1)c1ccc(C#N)cc1 ZINC000036394889 172632235 /nfs/dbraw/zinc/63/22/35/172632235.db2.gz UQJLVVSCNFZFNF-LBPRGKRZSA-N 0 0 297.333 3.258 50 30 CGEARN C[C@H](Sc1nc(N)cc(N)c1C#N)c1ccc(F)cc1 ZINC000036397252 172633953 /nfs/dbraw/zinc/63/39/53/172633953.db2.gz BDSMIXHFYKTYDX-QMMMGPOBSA-N 0 0 288.351 3.110 50 30 CGEARN Cc1sc(NC(=O)/C=C/c2cccnc2)c(C#N)c1C ZINC000040050030 174184949 /nfs/dbraw/zinc/18/49/49/174184949.db2.gz GLRSPSQCPYRCPK-AATRIKPKSA-N 0 0 283.356 3.284 50 30 CGEARN Cc1nnc(S[C@@H](C#N)Cc2ccc(C)cc2)s1 ZINC000040462464 174271719 /nfs/dbraw/zinc/27/17/19/174271719.db2.gz YRGYUIQWMORGTI-GFCCVEGCSA-N 0 0 275.402 3.382 50 30 CGEARN 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3.445 50 30 CGEARN COc1ccc(-c2nnc(SCC#N)n2C(C)C)cc1 ZINC000003587421 368515177 /nfs/dbraw/zinc/51/51/77/368515177.db2.gz CSQYFSSJCLZPTR-UHFFFAOYSA-N 0 0 288.376 3.150 50 30 CGEARN CC(C)=NOC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004583042 368551934 /nfs/dbraw/zinc/55/19/34/368551934.db2.gz LABZLDZSNOGYDZ-UHFFFAOYSA-N 0 0 271.660 3.193 50 30 CGEARN N#CCCn1cnc2scc(-c3ccc(F)cc3)c2c1=O ZINC000005318280 368561180 /nfs/dbraw/zinc/56/11/80/368561180.db2.gz RCHQGTRJRJJTFR-UHFFFAOYSA-N 0 0 299.330 3.178 50 30 CGEARN O=[N+]([O-])c1ccc(N=NC(C2CC2)C2CC2)c([N+](=O)[O-])c1 ZINC000004299653 368542451 /nfs/dbraw/zinc/54/24/51/368542451.db2.gz FLAXELVFNLHDMF-UHFFFAOYSA-N 0 0 290.279 3.091 50 30 CGEARN N#CCCN(Cc1cccs1)C(=O)c1cccs1 ZINC000004325334 368543568 /nfs/dbraw/zinc/54/35/68/368543568.db2.gz QPEDSUPIGRGMGV-UHFFFAOYSA-N 0 0 276.386 3.366 50 30 CGEARN Oc1cccc(C=NNc2cccc3cccnc32)c1 ZINC000004348974 368544716 /nfs/dbraw/zinc/54/47/16/368544716.db2.gz QZWAXTKQEOEKLZ-WOJGMQOQSA-N 0 0 263.300 3.386 50 30 CGEARN C=CCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2 ZINC000004502643 368548562 /nfs/dbraw/zinc/54/85/62/368548562.db2.gz SUUJJNCTAKOJEH-UHFFFAOYSA-N 0 0 284.344 3.259 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(O)cc1O ZINC000004550752 368550264 /nfs/dbraw/zinc/55/02/64/368550264.db2.gz HIFLZAFJOXULJM-OVCLIPMQSA-N 0 0 272.260 3.065 50 30 CGEARN C=CCNC(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000010742186 368586923 /nfs/dbraw/zinc/58/69/23/368586923.db2.gz KNQROYKPSHOADY-UHFFFAOYSA-N 0 0 284.359 3.019 50 30 CGEARN CC(=O)Nc1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1 ZINC000011335837 368590250 /nfs/dbraw/zinc/59/02/50/368590250.db2.gz ZZLDVVFKFFHTMP-UKTHLTGXSA-N 0 0 293.322 3.173 50 30 CGEARN CCOc1cc(/C=N/O)cc(Br)c1OCC ZINC000011861559 368598310 /nfs/dbraw/zinc/59/83/10/368598310.db2.gz ONXURFHOFCQMLV-NTUHNPAUSA-N 0 0 288.141 3.055 50 30 CGEARN N#Cc1cccc(C(=O)Nc2ccnn2C2CCCC2)c1 ZINC000012784031 368626278 /nfs/dbraw/zinc/62/62/78/368626278.db2.gz XYTICTWXGAPNLM-UHFFFAOYSA-N 0 0 280.331 3.122 50 30 CGEARN O=C(CC=NOC(=O)Nc1ccccc1)Nc1ccccc1 ZINC000012960212 368636805 /nfs/dbraw/zinc/63/68/05/368636805.db2.gz XTQNMADRVRGJPB-ATVHPVEESA-N 0 0 297.314 3.250 50 30 CGEARN CC1=C(C)C(=NOC(=O)C=Cc2ccccc2)C=CC1=O ZINC000013111753 368642101 /nfs/dbraw/zinc/64/21/01/368642101.db2.gz DPSWUEOTBNLHEG-OIJFLVMVSA-N 0 0 281.311 3.074 50 30 CGEARN O=C1Nc2ccccc2C1=NNc1cccc(Cl)c1 ZINC000013122408 368644304 /nfs/dbraw/zinc/64/43/04/368644304.db2.gz AEVIOSRLIRIMJN-UHFFFAOYSA-N 0 0 271.707 3.108 50 30 CGEARN Cn1cnc2cc(/N=C/c3ccccc3O)ccc21 ZINC000013590333 368658954 /nfs/dbraw/zinc/65/89/54/368658954.db2.gz VTKIGSGDMSUXQE-CXUHLZMHSA-N 0 0 251.289 3.030 50 30 CGEARN C=CCNC(=O)COc1ccc(-c2ccccc2)cc1 ZINC000015508629 368696080 /nfs/dbraw/zinc/69/60/80/368696080.db2.gz XGGQYSXBFMUYCW-UHFFFAOYSA-N 0 0 267.328 3.035 50 30 CGEARN C=CCNC(=S)N[C@@H](C)c1cc2ccccc2o1 ZINC000015590017 368698115 /nfs/dbraw/zinc/69/81/15/368698115.db2.gz LVWPAVOCGKIXJP-JTQLQIEISA-N 0 0 260.362 3.144 50 30 CGEARN C=CCN[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 ZINC000018937227 368743066 /nfs/dbraw/zinc/74/30/66/368743066.db2.gz SBQIVAOCCPQOGA-QGZVFWFLSA-N 0 0 280.371 3.450 50 30 CGEARN N#Cc1c(N)nc(C2CC2)cc1-c1ccc(F)cc1 ZINC000019708474 368760452 /nfs/dbraw/zinc/76/04/52/368760452.db2.gz QPYANFLUOHWHOF-UHFFFAOYSA-N 0 0 253.280 3.219 50 30 CGEARN N#Cc1cccc(NC(=O)c2cc(F)ccc2F)c1 ZINC000019470965 368754339 /nfs/dbraw/zinc/75/43/39/368754339.db2.gz MMRHJSJRLBCJFZ-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN C=C(Cl)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 ZINC000028082012 368881228 /nfs/dbraw/zinc/88/12/28/368881228.db2.gz ZKKBGNILIVCXQT-QMMMGPOBSA-N 0 0 297.763 3.029 50 30 CGEARN N#Cc1ccc(CN2CCO[C@H](c3ccc(F)cc3)C2)cc1 ZINC000029537633 368896477 /nfs/dbraw/zinc/89/64/77/368896477.db2.gz AGHLWTTTZBJPNO-SFHVURJKSA-N 0 0 296.345 3.271 50 30 CGEARN COc1ccc(OC)c(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000034871251 368979231 /nfs/dbraw/zinc/97/92/31/368979231.db2.gz VSULSAIDCFNVSZ-YVLHZVERSA-N 0 0 296.330 3.026 50 30 CGEARN N#CCc1c(Br)cccc1Br ZINC000035570392 369002999 /nfs/dbraw/zinc/00/29/99/369002999.db2.gz OEJZMMCGURACCJ-UHFFFAOYSA-N 0 0 274.943 3.278 50 30 CGEARN CCCCOC(=O)[C@@H]1CC(=O)C=C(c2ccccc2)C1 ZINC000044126346 369258349 /nfs/dbraw/zinc/25/83/49/369258349.db2.gz QPWPQFOHWOQWGE-HNNXBMFYSA-N 0 0 272.344 3.392 50 30 CGEARN CN1c2ccccc2S[C@@H]2C=CC(CC#N)=C[C@@H]21 ZINC000048024925 369333765 /nfs/dbraw/zinc/33/37/65/369333765.db2.gz RXLZEGACZFRYEI-DZGCQCFKSA-N 0 0 254.358 3.376 50 30 CGEARN COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2)cc1 ZINC000049876802 369420605 /nfs/dbraw/zinc/42/06/05/369420605.db2.gz OEDDQQBCXQOMRR-AWEZNQCLSA-N 0 0 280.327 3.016 50 30 CGEARN COc1cc(C)c([C@H](C)Nc2ccc(C#N)cn2)cc1OC ZINC000052159016 369466156 /nfs/dbraw/zinc/46/61/56/369466156.db2.gz IYAKYXIWINFEEE-LBPRGKRZSA-N 0 0 297.358 3.452 50 30 CGEARN CCOc1ccc(C#N)cc1NCc1ccccc1C#N ZINC000058137181 369555052 /nfs/dbraw/zinc/55/50/52/369555052.db2.gz JHFMIHGMFNGVFS-UHFFFAOYSA-N 0 0 277.327 3.441 50 30 CGEARN N#CCN(C(=O)c1cc2ccccc2s1)C1CC1 ZINC000058279195 369562337 /nfs/dbraw/zinc/56/23/37/369562337.db2.gz WVOPYDIJULQHDY-UHFFFAOYSA-N 0 0 256.330 3.029 50 30 CGEARN CC(C)n1cc(C(=O)/C=C/c2cccc(O)c2)cn1 ZINC000058332445 369564544 /nfs/dbraw/zinc/56/45/44/369564544.db2.gz DEGYCCMCJMMLFF-VOTSOKGWSA-N 0 0 256.305 3.066 50 30 CGEARN C=C(C)CN1Cc2ccccc2C[C@H]1c1nnc(C)o1 ZINC000065565975 369684161 /nfs/dbraw/zinc/68/41/61/369684161.db2.gz LCGJHIVTFHHAPE-HNNXBMFYSA-N 0 0 269.348 3.054 50 30 CGEARN CC(C)c1nnc(SCCCC#N)n1C1CC1 ZINC000065588398 369684208 /nfs/dbraw/zinc/68/42/08/369684208.db2.gz JDUWFBQZGTVGRG-UHFFFAOYSA-N 0 0 250.371 3.132 50 30 CGEARN N#Cc1cccnc1Oc1cccc(C[NH+]2CCCC2)c1F ZINC000067712656 369725834 /nfs/dbraw/zinc/72/58/34/369725834.db2.gz NFHYAULUKUTICN-UHFFFAOYSA-N 0 0 297.333 3.480 50 30 CGEARN C[C@@H](CC(=O)N(CC#N)C1CCCC1)c1ccccc1 ZINC000075143049 369897008 /nfs/dbraw/zinc/89/70/08/369897008.db2.gz ALJRZPLCTRGJDG-AWEZNQCLSA-N 0 0 270.376 3.475 50 30 CGEARN N#Cc1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1 ZINC000089787702 370048064 /nfs/dbraw/zinc/04/80/64/370048064.db2.gz PWSNHOIKEUEVGA-INIZCTEOSA-N 0 0 284.384 3.193 50 30 CGEARN CC(C)[C@H](C#N)NC(=O)c1cc(C(F)(F)F)ccc1F ZINC000094596136 370168250 /nfs/dbraw/zinc/16/82/50/370168250.db2.gz HGADNSIUHAGFPN-NSHDSACASA-N 0 0 288.244 3.122 50 30 CGEARN N#CC1(c2nc(Cc3cccc(Cl)c3)no2)CCC1 ZINC000095406765 370184247 /nfs/dbraw/zinc/18/42/47/370184247.db2.gz BZVWEWQSYPKFLI-UHFFFAOYSA-N 0 0 273.723 3.259 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000097096712 370224773 /nfs/dbraw/zinc/22/47/73/370224773.db2.gz FNZZHBWJBKIXRK-QMMMGPOBSA-N 0 0 296.714 3.062 50 30 CGEARN COc1ccc(/C=C\C(=O)c2cccc(C#N)c2)cc1OC ZINC000097152367 370231660 /nfs/dbraw/zinc/23/16/60/370231660.db2.gz QRXJZFLLWIVJRW-VURMDHGXSA-N 0 0 293.322 3.472 50 30 CGEARN CCCCCCCNC(=O)c1ccccc1[N+](=O)[O-] ZINC000100037579 370270245 /nfs/dbraw/zinc/27/02/45/370270245.db2.gz GFCGKPODPRMGEG-UHFFFAOYSA-N 0 0 264.325 3.295 50 30 CGEARN O=C1c2ccccc2C(=O)C(Nc2ccc(O)cc2)=C1Cl ZINC000100222444 370274260 /nfs/dbraw/zinc/27/42/60/370274260.db2.gz BAPUUJSXNSGXLT-UHFFFAOYSA-N 0 0 299.713 3.334 50 30 CGEARN CC1=CC[C@@H](C(C)(C)NC(=O)c2ccccc2)C/C1=N/O ZINC000100314856 370275773 /nfs/dbraw/zinc/27/57/73/370275773.db2.gz MOJSZOCWUQBJQM-FJAMSSDQSA-N 0 0 286.375 3.382 50 30 CGEARN COc1cc(/C=N/c2sccc2C#N)ccc1O ZINC000100298336 370276031 /nfs/dbraw/zinc/27/60/31/370276031.db2.gz RBPOPCUDUZQBMH-OVCLIPMQSA-N 0 0 258.302 3.085 50 30 CGEARN Cn1c(C#Cc2ccccc2)c(/C=N/O)c2ccccc21 ZINC000101189817 370288005 /nfs/dbraw/zinc/28/80/05/370288005.db2.gz QRAMJBPYRUXOIB-CPNJWEJPSA-N 0 0 274.323 3.386 50 30 CGEARN N#Cc1ccc(CN2CCCC[C@@H]2c2cn[nH]c2)c(F)c1 ZINC000114482100 370503145 /nfs/dbraw/zinc/50/31/45/370503145.db2.gz XFANDXXWQXEJEF-MRXNPFEDSA-N 0 0 284.338 3.148 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(OC)cc2F)c1 ZINC000012982010 541851737 /nfs/dbraw/zinc/85/17/37/541851737.db2.gz UZDATWUIGWDAEU-UHFFFAOYSA-N 0 0 269.275 3.068 50 30 CGEARN C[C@H](O)C[C@@H]1CCCN1c1ccc(C#N)c(C(F)(F)F)c1 ZINC000133311062 371242465 /nfs/dbraw/zinc/24/24/65/371242465.db2.gz XMDSXPDNTRCKBD-JQWIXIFHSA-N 0 0 298.308 3.317 50 30 CGEARN Cc1sccc1CC(=O)Nc1nnc(C2CCC2)[nH]1 ZINC000329894353 374438645 /nfs/dbraw/zinc/43/86/45/374438645.db2.gz JYGOWGUEJQGHJY-UHFFFAOYSA-N 0 0 276.365 3.273 50 30 CGEARN N#Cc1ccnc(NCc2cccc(OCC(F)F)c2)c1 ZINC000330031870 374447138 /nfs/dbraw/zinc/44/71/38/374447138.db2.gz FHKGCZSXPDULLP-UHFFFAOYSA-N 0 0 289.285 3.209 50 30 CGEARN C[C@H](SCCCC#N)c1cn(-c2ccccc2)nn1 ZINC000190975877 375557754 /nfs/dbraw/zinc/55/77/54/375557754.db2.gz LWTPIZNIZUXIKK-LBPRGKRZSA-N 0 0 272.377 3.365 50 30 CGEARN N#Cc1ccc(OC(F)(F)F)c(OC(F)F)c1 ZINC000263622994 190070466 /nfs/dbraw/zinc/07/04/66/190070466.db2.gz CSNMSYGJXSKDBK-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN CC(C)(C)[C@@](C)(C#N)NC(=O)CCc1ccsc1 ZINC000241133005 376776017 /nfs/dbraw/zinc/77/60/17/376776017.db2.gz JNXLYKFDIFNKHS-CQSZACIVSA-N 0 0 264.394 3.125 50 30 CGEARN N#Cc1cn(CCCCCF)c2ccccc2c1=O ZINC000241277732 376778494 /nfs/dbraw/zinc/77/84/94/376778494.db2.gz LISQDQSJGZMKCD-UHFFFAOYSA-N 0 0 258.296 3.013 50 30 CGEARN CCCC(Cl)=NOC(=O)Nc1ccc(C#N)cc1 ZINC000245329049 376801903 /nfs/dbraw/zinc/80/19/03/376801903.db2.gz XIFLOBOLYIZBKW-UHFFFAOYSA-N 0 0 265.700 3.459 50 30 CGEARN C[C@@H]1CC(=NN2C(=O)CSC2=S)CC(C)(C)C1 ZINC000001183916 296264239 /nfs/dbraw/zinc/26/42/39/296264239.db2.gz BIZNYOKAYBNFLJ-MZTZJWPHSA-N 0 0 270.423 3.049 50 30 CGEARN CC(/C=C/c1ccccc1)=Nn1c(C)cc(C)c(C#N)c1=O ZINC000252460236 377624253 /nfs/dbraw/zinc/62/42/53/377624253.db2.gz CTPBOEUASSNWDP-SHBNEXFISA-N 0 0 291.354 3.274 50 30 CGEARN CC(C)NC(=S)NN=C1C[C@@H](C)CC(C)(C)C1 ZINC000252511724 377636144 /nfs/dbraw/zinc/63/61/44/377636144.db2.gz KCHQMTSFMVBVGD-SNVBAGLBSA-N 0 0 255.431 3.061 50 30 CGEARN CC(=NNC(=S)Nc1cccc(C)c1)c1ccccc1O ZINC000252610062 377640229 /nfs/dbraw/zinc/64/02/29/377640229.db2.gz HYSJPMXXBBUBMN-UHFFFAOYSA-N 0 0 299.399 3.411 50 30 CGEARN CCOC(=O)c1cccc(-n2c(C)cc(C=NO)c2C)c1 ZINC000252605811 377641002 /nfs/dbraw/zinc/64/10/02/377641002.db2.gz GMNKROBOAZONJO-UHFFFAOYSA-N 0 0 286.331 3.079 50 30 CGEARN Cc1ccc(C(=O)/C=C\c2ccc3c(c2)OCCO3)o1 ZINC000255038972 377724768 /nfs/dbraw/zinc/72/47/68/377724768.db2.gz XMAHCWFCKANKOC-HYXAFXHYSA-N 0 0 270.284 3.255 50 30 CGEARN CC(=NNC(=S)Nc1c(C)cccc1C)c1cccnc1 ZINC000254506040 377710272 /nfs/dbraw/zinc/71/02/72/377710272.db2.gz GFNKUGOCEMNVHS-UHFFFAOYSA-N 0 0 298.415 3.409 50 30 CGEARN C#C[C@H](NCc1ccc(C(=O)OC)cc1)c1ccc(F)cc1 ZINC000408516939 380016478 /nfs/dbraw/zinc/01/64/78/380016478.db2.gz KSBIOXWORHQNIL-KRWDZBQOSA-N 0 0 297.329 3.076 50 30 CGEARN Cc1cccc(NC(=S)N/N=C/c2ccc(F)cc2)c1 ZINC000000069359 169525306 /nfs/dbraw/zinc/52/53/06/169525306.db2.gz MMBJVDQUZFDSAC-LICLKQGHSA-N 0 0 287.363 3.455 50 30 CGEARN N#Cc1cccc(N2CC[C@@H](c3ccc(F)cc3)C2)n1 ZINC000268048285 190372720 /nfs/dbraw/zinc/37/27/20/190372720.db2.gz RCBCMAVAVSASBZ-CYBMUJFWSA-N 0 0 267.307 3.086 50 30 CGEARN O=C1CCCC(Nc2ccccc2)=C1Br ZINC000005224548 296316750 /nfs/dbraw/zinc/31/67/50/296316750.db2.gz BFETUHMEBHZSJF-UHFFFAOYSA-N 0 0 266.138 3.458 50 30 CGEARN COc1ccc(/C=N/c2ccc3c(c2)OCCO3)cc1 ZINC000000243113 169584671 /nfs/dbraw/zinc/58/46/71/169584671.db2.gz KSQLKORVOUHXLO-GZTJUZNOSA-N 0 0 269.300 3.217 50 30 CGEARN COc1ccccc1Cc1noc(-c2ccc(C#N)cc2)n1 ZINC000000426165 169637516 /nfs/dbraw/zinc/63/75/16/169637516.db2.gz BVSHYJOWZBBGLV-UHFFFAOYSA-N 0 0 291.310 3.208 50 30 CGEARN O/N=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000004663544 260016055 /nfs/dbraw/zinc/01/60/55/260016055.db2.gz DTHSJXADZVMZNH-LICLKQGHSA-N 0 0 250.301 3.498 50 30 CGEARN CC(C)c1nnc(COc2cccc(Cl)c2C#N)o1 ZINC000096430324 256756820 /nfs/dbraw/zinc/75/68/20/256756820.db2.gz NBWORKQTARRRDG-UHFFFAOYSA-N 0 0 277.711 3.297 50 30 CGEARN CCC[C@@H](C#N)NC(=O)c1cc(C(CC)CC)no1 ZINC000096423637 256759302 /nfs/dbraw/zinc/75/93/02/256759302.db2.gz MKJNHKXDQNNZPA-NSHDSACASA-N 0 0 263.341 3.000 50 30 CGEARN O=C1c2ccccc2OC/C1=C/c1ccc2c(c1)OCCO2 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391931386 /nfs/dbraw/zinc/93/13/86/391931386.db2.gz ODIOVEURIXLCDR-JYRVWZFOSA-N 0 0 261.280 3.086 50 30 CGEARN CC[C@H](C#N)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1 ZINC000065566206 392148145 /nfs/dbraw/zinc/14/81/45/392148145.db2.gz CNRIIIPWXOLACB-CQSZACIVSA-N 0 0 297.358 3.001 50 30 CGEARN C=CCOc1ccc(C(=O)N(C)[C@H](C)c2ccccn2)cc1 ZINC000068001483 392162748 /nfs/dbraw/zinc/16/27/48/392162748.db2.gz DPIDFQJCZFDARV-CQSZACIVSA-N 0 0 296.370 3.480 50 30 CGEARN NC(=NOCc1ccc(OC(F)F)cc1)c1cccs1 ZINC000060453453 392120073 /nfs/dbraw/zinc/12/00/73/392120073.db2.gz BZZKZCUDJHVQJU-UHFFFAOYSA-N 0 0 298.314 3.187 50 30 CGEARN C/C(=C/C(=O)c1cccc(C(F)(F)F)c1)N(C)C ZINC000096536887 392258982 /nfs/dbraw/zinc/25/89/82/392258982.db2.gz YAXJIMUPTRNSNK-CLFYSBASSA-N 0 0 257.255 3.354 50 30 CGEARN COc1ccc(C=Nc2ccc3n[nH]cc3c2)c(O)c1 ZINC000100551527 392267055 /nfs/dbraw/zinc/26/70/55/392267055.db2.gz MKWJEACOGUULPU-LZYBPNLTSA-N 0 0 267.288 3.028 50 30 CGEARN C=CC[C@@H](CC)NC(=O)Nc1c(C)onc1CC ZINC000390835498 392927895 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/nfs/dbraw/zinc/51/49/49/368514949.db2.gz ICRDJYIFIXBJIO-UHFFFAOYSA-N 0 0 270.719 3.393 50 30 CGEARN N#CCCCSc1ncnc2c1cnn2-c1ccccc1 ZINC000004601728 368553536 /nfs/dbraw/zinc/55/35/36/368553536.db2.gz WYQFUFGTLOLFOH-UHFFFAOYSA-N 0 0 295.371 3.211 50 30 CGEARN Cc1cc(SCC#N)n2c3ccccc3nc2c1C#N ZINC000004269820 368539548 /nfs/dbraw/zinc/53/95/48/368539548.db2.gz OAMJBNUQKQEYPE-UHFFFAOYSA-N 0 0 278.340 3.283 50 30 CGEARN N#Cc1ccsc1NC(=O)c1nc2ccccc2s1 ZINC000004330542 368543143 /nfs/dbraw/zinc/54/31/43/368543143.db2.gz UFDAJCYPQSTXHE-UHFFFAOYSA-N 0 0 285.353 3.482 50 30 CGEARN C[C@@H](CC#N)n1nc(C(F)(F)F)c2c1CCCC2 ZINC000012395610 368611588 /nfs/dbraw/zinc/61/15/88/368611588.db2.gz CKPDLECWDNLGIY-QMMMGPOBSA-N 0 0 257.259 3.255 50 30 CGEARN CC(C)(C)OC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000012505675 368614734 /nfs/dbraw/zinc/61/47/34/368614734.db2.gz PPJYSQRSSZPSIY-SECBINFHSA-N 0 0 286.253 3.049 50 30 CGEARN CC(=O)c1c(C)nc(C)nc1SCc1ccccc1C#N ZINC000012735099 368624456 /nfs/dbraw/zinc/62/44/56/368624456.db2.gz ROZCHSOMTDIHFL-UHFFFAOYSA-N 0 0 297.383 3.460 50 30 CGEARN N#Cc1ccccc1NC(=O)c1ccc(OC(F)F)cc1 ZINC000012769891 368626973 /nfs/dbraw/zinc/62/69/73/368626973.db2.gz DTBLVGZYCXIXOL-UHFFFAOYSA-N 0 0 288.253 3.412 50 30 CGEARN C=C(C)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000012899597 368633573 /nfs/dbraw/zinc/63/35/73/368633573.db2.gz OUJXPBVMXBGHIA-UHFFFAOYSA-N 0 0 284.359 3.078 50 30 biogenic CGEARN Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016991355 368725331 /nfs/dbraw/zinc/72/53/31/368725331.db2.gz KYLCMFUFMXUFFW-XCVCLJGOSA-N 0 0 268.272 3.073 50 30 CGEARN N#Cc1c(COC(=O)c2cccs2)cn2ccccc12 ZINC000014852145 368685686 /nfs/dbraw/zinc/68/56/86/368685686.db2.gz VDIFCSDAHYYCBZ-UHFFFAOYSA-N 0 0 282.324 3.229 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000014849681 368685899 /nfs/dbraw/zinc/68/58/99/368685899.db2.gz NISKPCSTYMKNSA-UHFFFAOYSA-N 0 0 291.759 3.122 50 30 CGEARN C=CCc1c(CCC)nc(S[C@H](C)C=C)[nH]c1=O ZINC000017949260 368736256 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/nfs/dbraw/zinc/76/30/63/369763063.db2.gz JSGAFGYKTMLHPQ-GFCCVEGCSA-N 0 0 296.292 3.285 50 30 CGEARN Cc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1C ZINC000071797537 369811700 /nfs/dbraw/zinc/81/17/00/369811700.db2.gz FHLXNPGUHFNWMR-UHFFFAOYSA-N 0 0 282.343 3.453 50 30 CGEARN CC(C)c1nnc(NC(=O)Cc2cn(C)c3ccccc23)[nH]1 ZINC000072405225 369817433 /nfs/dbraw/zinc/81/74/33/369817433.db2.gz KJTGTVJORWHNGH-UHFFFAOYSA-N 0 0 297.362 3.251 50 30 CGEARN CCS[C@H]1CCC[C@H](NC(=O)C2(C#N)CCCC2)C1 ZINC000075093914 369895159 /nfs/dbraw/zinc/89/51/59/369895159.db2.gz FTUYKIULJVEFFO-STQMWFEESA-N 0 0 280.437 3.251 50 30 CGEARN N#Cc1ccc(CNc2cccc(C(=O)NC3CC3)c2)cc1 ZINC000089780586 370047212 /nfs/dbraw/zinc/04/72/12/370047212.db2.gz CTVMRRDKHSMDQM-UHFFFAOYSA-N 0 0 291.354 3.063 50 30 CGEARN N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2s1 ZINC000089874986 370048704 /nfs/dbraw/zinc/04/87/04/370048704.db2.gz QQUDLUZEKGQXMR-LBPRGKRZSA-N 0 0 299.399 3.352 50 30 CGEARN N#Cc1ccc(C(=O)N[C@@H](C#N)c2ccccc2Cl)cc1 ZINC000095396725 370182115 /nfs/dbraw/zinc/18/21/15/370182115.db2.gz BCYYSFHRNPPZIP-HNNXBMFYSA-N 0 0 295.729 3.206 50 30 CGEARN CC[C@]1(C)Oc2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2O1 ZINC000097104375 370224757 /nfs/dbraw/zinc/22/47/57/370224757.db2.gz HMOFEVULXKXQOA-MRXNPFEDSA-N 0 0 297.314 3.036 50 30 CGEARN CC(C)(C)C(=O)N1CCC(Nc2ccc(CC#N)cc2)CC1 ZINC000097115660 370229272 /nfs/dbraw/zinc/22/92/72/370229272.db2.gz XXISIPRSOFMJGP-UHFFFAOYSA-N 0 0 299.418 3.202 50 30 CGEARN CC(C)c1nnc(NC(=O)Cn2ccc3ccccc32)[nH]1 ZINC000095480802 370199857 /nfs/dbraw/zinc/19/98/57/370199857.db2.gz DPVKLJGNUMPXDO-UHFFFAOYSA-N 0 0 283.335 3.171 50 30 CGEARN C=CC[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000100384472 370278119 /nfs/dbraw/zinc/27/81/19/370278119.db2.gz DNMNTFCGEBPWEO-SECBINFHSA-N 0 0 283.249 3.161 50 30 CGEARN CC/N=C1\S/C(=C/c2cccs2)C(=O)N1CC ZINC000101012803 370285790 /nfs/dbraw/zinc/28/57/90/370285790.db2.gz HIPTXGBQTJTLFA-SMEYHRCOSA-N 0 0 266.391 3.060 50 30 CGEARN C[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@H]1c1ccco1 ZINC000101832565 370296636 /nfs/dbraw/zinc/29/66/36/370296636.db2.gz QDWKJWZJSSEORS-NENIOEFHSA-N 0 0 260.293 3.115 50 30 CGEARN C=CCc1ccc(C(=O)N(C)[C@H](C)c2ccncn2)cc1 ZINC000219954182 376206306 /nfs/dbraw/zinc/20/63/06/376206306.db2.gz AXEIDOIVUBYJJN-CYBMUJFWSA-N 0 0 281.359 3.038 50 30 CGEARN C[C@H](Cc1c[nH]cn1)C(=O)NC1(c2cccc(C#N)c2)CC1 ZINC000328597021 374368080 /nfs/dbraw/zinc/36/80/80/374368080.db2.gz CMNASSAGIPGGEY-GFCCVEGCSA-N 0 0 294.358 3.106 50 30 CGEARN C#CC[C@H](CC)NC(=O)N([C@H](C)c1ccco1)C1CC1 ZINC000086424165 541939181 /nfs/dbraw/zinc/93/91/81/541939181.db2.gz ZPROJGMHPREDAD-OLZOCXBDSA-N 0 0 274.364 3.317 50 30 CGEARN C#Cc1cccc(NC(=O)[C@H](C)c2c(C)noc2C)c1 ZINC000089526225 541953156 /nfs/dbraw/zinc/95/31/56/541953156.db2.gz DJGKYWGGESIWIQ-SNVBAGLBSA-N 0 0 268.316 3.015 50 30 CGEARN N#CCCC[S@@](=O)c1nc(-c2ccc(F)cc2)cs1 ZINC000187062085 374964154 /nfs/dbraw/zinc/96/41/54/374964154.db2.gz WJCNSBNTOVMSQS-LJQANCHMSA-N 0 0 294.376 3.361 50 30 CGEARN CN(C)C(=O)CCCSc1ccc(C#N)cc1Cl ZINC000188071499 375152316 /nfs/dbraw/zinc/15/23/16/375152316.db2.gz LEPVBEKOFYYRLL-UHFFFAOYSA-N 0 0 282.796 3.172 50 30 CGEARN N#Cc1cc(O)cc(C(=O)N2CCC[C@@H]2C2CCCC2)c1 ZINC000225413866 376308484 /nfs/dbraw/zinc/30/84/84/376308484.db2.gz DWWXKPUQRXTRPS-MRXNPFEDSA-N 0 0 284.359 3.059 50 30 CGEARN N#Cc1ccc2c(c1)N(C(=O)Nc1ccc(F)cc1)CC2 ZINC000225511894 376314261 /nfs/dbraw/zinc/31/42/61/376314261.db2.gz DTGLSXUVORVQFK-UHFFFAOYSA-N 0 0 281.290 3.292 50 30 CGEARN CC(=NOCc1ccc(F)cc1Cl)c1cnn(C)c1 ZINC000252463501 377626211 /nfs/dbraw/zinc/62/62/11/377626211.db2.gz FWAGCCWYVWIXTA-UHFFFAOYSA-N 0 0 281.718 3.153 50 30 CGEARN O=C(C=C1NC[C@@H](c2ccccc2)O1)c1ccccc1 ZINC000252497201 377633384 /nfs/dbraw/zinc/63/33/84/377633384.db2.gz QBJDSMZBPABJSC-FDIDWWNZSA-N 0 0 265.312 3.072 50 30 CGEARN Oc1ccccc1C=NNc1cccc2cccnc21 ZINC000252594880 377641087 /nfs/dbraw/zinc/64/10/87/377641087.db2.gz BWRBMJPTFNQZAH-UHFFFAOYSA-N 0 0 263.300 3.386 50 30 CGEARN COc1ccc(C=NC2=NN(c3ccccc3)CC2)cc1 ZINC000252594099 377641772 /nfs/dbraw/zinc/64/17/72/377641772.db2.gz BPKKICAYZSWXLF-UHFFFAOYSA-N 0 0 279.343 3.338 50 30 CGEARN Cc1ccc(O)c(C=Nc2ccc3n[nH]cc3c2)c1 ZINC000252624313 377643011 /nfs/dbraw/zinc/64/30/11/377643011.db2.gz PLLHHFLQNCPMER-UHFFFAOYSA-N 0 0 251.289 3.328 50 30 CGEARN CCCCC[C@@H]1C(=NOC(C)=O)CC[C@H]1CC(=O)OC ZINC000252679997 377649379 /nfs/dbraw/zinc/64/93/79/377649379.db2.gz UOKKDVAEKABFRY-STQMWFEESA-N 0 0 283.368 3.075 50 30 biogenic CGEARN CC(=NNC(=S)Nc1c(C)cccc1C)c1ccncc1 ZINC000254289176 377704260 /nfs/dbraw/zinc/70/42/60/377704260.db2.gz OHTKLMGTCWMATA-UHFFFAOYSA-N 0 0 298.415 3.409 50 30 CGEARN N#Cc1cc(N[C@H]2CC[C@H](O)CC2)ccc1C(F)(F)F ZINC000253370162 377686095 /nfs/dbraw/zinc/68/60/95/377686095.db2.gz NAXRCYURQMBASD-UMSPYCQHSA-N 0 0 284.281 3.292 50 30 CGEARN CCCCNC(=S)NN=C1CCCCc2ccccc21 ZINC000254486328 377707299 /nfs/dbraw/zinc/70/72/99/377707299.db2.gz UBMLDNSHFQAQNH-UHFFFAOYSA-N 0 0 289.448 3.381 50 30 CGEARN CNC(=S)NN=C(C)C(c1ccccc1)c1ccccc1 ZINC000254516578 377710172 /nfs/dbraw/zinc/71/01/72/377710172.db2.gz JQXVOEPUZHBRBA-UHFFFAOYSA-N 0 0 297.427 3.288 50 30 CGEARN COc1ccc(N=Cc2ccc(OC)c(OC)c2)cc1 ZINC000254626073 377711498 /nfs/dbraw/zinc/71/14/98/377711498.db2.gz CVLTWAVADRVOHE-UHFFFAOYSA-N 0 0 271.316 3.463 50 30 CGEARN Fc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)c(F)c1 ZINC000254616015 377711629 /nfs/dbraw/zinc/71/16/29/377711629.db2.gz ULYNCASULKVSHX-UHFFFAOYSA-N 0 0 272.258 3.287 50 30 CGEARN COc1cccc(C(=O)Nc2sc(C)c(C)c2C#N)c1 ZINC000000035591 169512143 /nfs/dbraw/zinc/51/21/43/169512143.db2.gz NDALPPYZEXEHFP-UHFFFAOYSA-N 0 0 286.356 3.498 50 30 CGEARN O=C1/C(=C/c2cccc(Br)c2)N2CCC1CC2 ZINC000016386105 296312282 /nfs/dbraw/zinc/31/22/82/296312282.db2.gz CYKPMYHINSDBBN-LCYFTJDESA-N 0 0 292.176 3.085 50 30 CGEARN Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1Cl ZINC000000453721 169644452 /nfs/dbraw/zinc/64/44/52/169644452.db2.gz ISLGHJROOAYBMJ-VCHYOVAHSA-N 0 0 297.745 3.241 50 30 CGEARN O=C1c2ccccc2C(=O)C1=C1C(=O)c2ccccc2C1O ZINC000017858911 285023340 /nfs/dbraw/zinc/02/33/40/285023340.db2.gz DAIDCXGTHHXDIR-UHFFFAOYSA-N 0 0 290.274 3.318 50 30 CGEARN O=C1C[C@H]2CCCCN2C2=C1c1ccccc1CC2 ZINC000071772942 296350327 /nfs/dbraw/zinc/35/03/27/296350327.db2.gz DOXOKUMFXXQNQY-CYBMUJFWSA-N 0 0 253.345 3.171 50 30 CGEARN Cc1cc(C#N)nc(N[C@@H]2CCC[C@H](C(F)(F)F)C2)n1 ZINC000280954227 195043488 /nfs/dbraw/zinc/04/34/88/195043488.db2.gz KBFSGFWAPFQHKV-VHSXEESVSA-N 0 0 284.285 3.190 50 30 CGEARN N#Cc1nc(COc2ccccc2Cl)oc1NC1CC1 ZINC000000618606 169676381 /nfs/dbraw/zinc/67/63/81/169676381.db2.gz ZEEBBNBSVHWUAO-UHFFFAOYSA-N 0 0 289.722 3.353 50 30 CGEARN C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000001090603 169690164 /nfs/dbraw/zinc/69/01/64/169690164.db2.gz NXVFYDHCENVSDP-FMIVXFBMSA-N 0 0 291.397 3.082 50 30 CGEARN N#CCCCS(=O)(=O)[C@H]1CCc2c1cccc2Cl ZINC000190938426 130163577 /nfs/dbraw/zinc/16/35/77/130163577.db2.gz WCAGQJHOHDFHCZ-ZDUSSCGKSA-N 0 0 283.780 3.046 50 30 CGEARN C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H](O)C1 ZINC000191439318 130236050 /nfs/dbraw/zinc/23/60/50/130236050.db2.gz SUWMDKSLSXWLNW-AWEZNQCLSA-N 0 0 288.391 3.137 50 30 CGEARN Cc1cc(C)n2c(n1)c(C#N)c(C#N)c2-c1ccccc1 ZINC000000543900 391911000 /nfs/dbraw/zinc/91/10/00/391911000.db2.gz YDFSRGSTZWXRQA-UHFFFAOYSA-N 0 0 272.311 3.362 50 30 CGEARN O=C1SC(c2ccccc2)=N/C1=C/c1ccco1 ZINC000005201039 391922385 /nfs/dbraw/zinc/92/23/85/391922385.db2.gz WQSTVOKQAPQQDT-FMIVXFBMSA-N 0 0 255.298 3.341 50 30 aggregator CGEARN FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F ZINC000095681739 392244450 /nfs/dbraw/zinc/24/44/50/392244450.db2.gz PQMAKJUXOOVROI-UHFFFAOYSA-N 0 0 299.039 3.210 50 30 CGEARN CC(C)c1nnc(NC(=O)[C@@H]2Oc3ccccc3[C@H]2C)[nH]1 ZINC000096410104 392250182 /nfs/dbraw/zinc/25/01/82/392250182.db2.gz JGVDNIPCJUGVCD-BXKDBHETSA-N 0 0 286.335 3.081 50 30 CGEARN Cc1ccc2cccc(C(=O)NC3(C#N)CCCC3)c2n1 ZINC000096420787 392252565 /nfs/dbraw/zinc/25/25/65/392252565.db2.gz MLEKUSYGXDMGCV-UHFFFAOYSA-N 0 0 279.343 3.109 50 30 CGEARN C=C(C)C[C@H](C)C(=O)N1CCC2(CC1)C(F)(F)C2(F)F ZINC000585090228 542768622 /nfs/dbraw/zinc/76/86/22/542768622.db2.gz AJXBDRRLYXFTDY-JTQLQIEISA-N 0 0 293.304 3.482 50 30 CGEARN COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000044430901 292080421 /nfs/dbraw/zinc/08/04/21/292080421.db2.gz DJXNLVJQMJNEMN-UHFFFAOYSA-N 0 0 250.060 3.059 50 30 CGEARN OC1(C#Cc2c(F)c(F)c(F)c(F)c2F)CCCCC1 ZINC000002775742 296536197 /nfs/dbraw/zinc/53/61/97/296536197.db2.gz VIHYNBZGTTZROJ-UHFFFAOYSA-N 0 0 290.231 3.429 50 30 CGEARN O=C(Nc1ccccc1)O[C@@H]1CCC[C@H]2O[C@H]2CC1 ZINC000045069846 397621706 /nfs/dbraw/zinc/62/17/06/397621706.db2.gz SKHHCPZGPIPYKW-MCIONIFRSA-N 0 0 261.321 3.335 50 30 CGEARN CCc1sc(C(=O)N(CC)C[C@H](C)C#N)cc1C ZINC000058209358 397637024 /nfs/dbraw/zinc/63/70/24/397637024.db2.gz ASNDTASBEQTLRX-SNVBAGLBSA-N 0 0 264.394 3.241 50 30 CGEARN Cc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)n1 ZINC000004486179 292410267 /nfs/dbraw/zinc/41/02/67/292410267.db2.gz CNLAOBWBFSYZGA-GXDHUFHOSA-N 0 0 295.367 3.282 50 30 CGEARN C(/C=N/OCc1ccccc1)=N\OCc1ccccc1 ZINC000001748277 169754534 /nfs/dbraw/zinc/75/45/34/169754534.db2.gz SVMAVPSINBSXHX-JYFOCSDGSA-N 0 0 268.316 3.392 50 30 CGEARN CC(=O)c1ccc(C#CCOC(=O)c2ccccc2)s1 ZINC000003137758 169859711 /nfs/dbraw/zinc/85/97/11/169859711.db2.gz VKMUHUUXXHRAGM-UHFFFAOYSA-N 0 0 284.336 3.159 50 30 CGEARN N#Cc1ccc(COC(=O)c2ccc3ccccc3n2)cc1 ZINC000003555967 169896756 /nfs/dbraw/zinc/89/67/56/169896756.db2.gz HGNAYWVKIJNSID-UHFFFAOYSA-N 0 0 288.306 3.463 50 30 CGEARN C=CCc1cccc(Cl)c1OCCn1ccnc1 ZINC000004810552 170020974 /nfs/dbraw/zinc/02/09/74/170020974.db2.gz HMPAGRQDZJZFRB-UHFFFAOYSA-N 0 0 262.740 3.344 50 30 CGEARN C=C(C)COc1c(Br)cc(C#N)cc1OC ZINC000004826732 170025178 /nfs/dbraw/zinc/02/51/78/170025178.db2.gz SFAFTKOMUIKNHZ-UHFFFAOYSA-N 0 0 282.137 3.284 50 30 CGEARN C[C@H](C#N)Sc1nnc(C2CC2)n1Cc1ccccc1 ZINC000004985421 170048886 /nfs/dbraw/zinc/04/88/86/170048886.db2.gz ARIJEULTQURKKI-LLVKDONJSA-N 0 0 284.388 3.208 50 30 CGEARN CC(=CC(=O)c1ccc(C)o1)Nc1cccc(O)c1 ZINC000005041781 170059481 /nfs/dbraw/zinc/05/94/81/170059481.db2.gz QNWROATZVXVKMB-CSKARUKUSA-N 0 0 257.289 3.492 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000005164114 170072875 /nfs/dbraw/zinc/07/28/75/170072875.db2.gz HGBNQORCBBMHMT-NVNXTCNLSA-N 0 0 270.259 3.451 50 30 biogenic CGEARN Cc1ccccc1/N=C1/NC(=O)/C(=C\c2cccn2C)S1 ZINC000005376780 170090911 /nfs/dbraw/zinc/09/09/11/170090911.db2.gz MXOCRJFHQPCTNY-GXDHUFHOSA-N 0 0 297.383 3.225 50 30 CGEARN Cc1cccc(NC(=S)NCCc2ccccn2)c1 ZINC000005553774 170112413 /nfs/dbraw/zinc/11/24/13/170112413.db2.gz BYYMNCLQXIVWNA-UHFFFAOYSA-N 0 0 271.389 3.330 50 30 CGEARN CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 ZINC000005696814 170130016 /nfs/dbraw/zinc/13/00/16/170130016.db2.gz LPNQTQXPHBVZQB-QKRFLKLASA-N 0 0 297.358 3.085 50 30 CGEARN N#Cc1ccc(NC(=O)c2ccccc2)cc1Cl ZINC000005772821 170139205 /nfs/dbraw/zinc/13/92/05/170139205.db2.gz YIYWQAYFSLOWCA-UHFFFAOYSA-N 0 0 256.692 3.464 50 30 CGEARN CCCCOc1ccc(Br)cc1C#N ZINC000005951675 170161548 /nfs/dbraw/zinc/16/15/48/170161548.db2.gz YDQWWLJODKVJMT-UHFFFAOYSA-N 0 0 254.127 3.500 50 30 CGEARN C=CCN=C1NN=C(c2ccc(Cl)cc2)[C@@H](C)S1 ZINC000006049389 170172358 /nfs/dbraw/zinc/17/23/58/170172358.db2.gz AAHQVGZLNSLPJR-SECBINFHSA-N 0 0 279.796 3.311 50 30 CGEARN O=C(O/N=C1/CCCc2occc21)c1cccs1 ZINC000006222065 170183508 /nfs/dbraw/zinc/18/35/08/170183508.db2.gz IWXDZAXXHCEPNW-UVTDQMKNSA-N 0 0 261.302 3.239 50 30 CGEARN C=CCNc1nc(-c2ccccn2)nnc1-c1ccccc1 ZINC000006262053 170186271 /nfs/dbraw/zinc/18/62/71/170186271.db2.gz CWJBBRRMMIMUDM-UHFFFAOYSA-N 0 0 289.342 3.199 50 30 CGEARN N#Cc1cccc(OCC(=O)c2ccc(Cl)cc2)c1 ZINC000006401628 170198891 /nfs/dbraw/zinc/19/88/91/170198891.db2.gz KBUHSZSHMFPKCL-UHFFFAOYSA-N 0 0 271.703 3.473 50 30 CGEARN C=CCOc1ccc(C(=O)N2CCC[C@H](C)C2)cc1 ZINC000006455761 170202471 /nfs/dbraw/zinc/20/24/71/170202471.db2.gz HDWBTEMASDJWHP-ZDUSSCGKSA-N 0 0 259.349 3.124 50 30 CGEARN CCO/C=N/c1sc(C(=O)OC(C)C)c(C)c1C#N ZINC000006843392 170248249 /nfs/dbraw/zinc/24/82/49/170248249.db2.gz QUPPQZXGNLCNSP-VIZOYTHASA-N 0 0 280.349 3.190 50 30 CGEARN Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)cn1 ZINC000006925501 170255929 /nfs/dbraw/zinc/25/59/29/170255929.db2.gz SRRPIDJILISRGB-FARCUNLSSA-N 0 0 291.148 3.079 50 30 CGEARN Cc1ccc(NC(=O)COc2ccccc2C#N)c(F)c1 ZINC000007265162 170275093 /nfs/dbraw/zinc/27/50/93/170275093.db2.gz SBVJHQPASRXECK-UHFFFAOYSA-N 0 0 284.290 3.023 50 30 CGEARN N#Cc1cccc(C(=O)OC/C=C/c2ccccc2)c1 ZINC000007395735 170282435 /nfs/dbraw/zinc/28/24/35/170282435.db2.gz YPPPKEMNIKREQV-WEVVVXLNSA-N 0 0 263.296 3.428 50 30 CGEARN COc1ccc(F)cc1COc1ccc(C#N)cc1OC ZINC000007470623 170286625 /nfs/dbraw/zinc/28/66/25/170286625.db2.gz BKZARTVVDYGIEX-UHFFFAOYSA-N 0 0 287.290 3.294 50 30 CGEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1 ZINC000007718004 170299044 /nfs/dbraw/zinc/29/90/44/170299044.db2.gz DATNNMBFPMYEKO-XCVCLJGOSA-N 0 0 269.256 3.197 50 30 CGEARN CSCc1c2ccccc2oc1C(=O)O[C@@H](C)C#N ZINC000007814550 170304163 /nfs/dbraw/zinc/30/41/63/170304163.db2.gz JBOWWUZCIBYMJS-VIFPVBQESA-N 0 0 275.329 3.365 50 30 CGEARN N#Cc1ccc(NC(=O)CNc2ccc(Cl)cc2)cc1 ZINC000007972019 170310546 /nfs/dbraw/zinc/31/05/46/170310546.db2.gz HHAYJOLMPLZBBL-UHFFFAOYSA-N 0 0 285.734 3.262 50 30 CGEARN N#Cc1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1 ZINC000008115033 170319623 /nfs/dbraw/zinc/31/96/23/170319623.db2.gz HIKUFCVBOIWZBO-UHFFFAOYSA-N 0 0 296.301 3.299 50 30 CGEARN Cc1ccc2nc(COc3ccccc3C#N)cn2c1 ZINC000008136223 170320346 /nfs/dbraw/zinc/32/03/46/170320346.db2.gz YXXPEONSXGKFTF-UHFFFAOYSA-N 0 0 263.300 3.093 50 30 CGEARN COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000008322715 170331020 /nfs/dbraw/zinc/33/10/20/170331020.db2.gz MQKQVMWZNZCKPA-XBXARRHUSA-N 0 0 299.282 3.205 50 30 CGEARN COc1ccccc1CNC(=S)NC1CCCC1 ZINC000008682424 170345190 /nfs/dbraw/zinc/34/51/90/170345190.db2.gz UMWQYIYXUSTEOA-UHFFFAOYSA-N 0 0 264.394 3.013 50 30 CGEARN N#CCc1ccc(NC(=O)/C=C/c2ccsc2)cc1 ZINC000009514777 170379793 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CCOc1ncccc1-c1c(C)nc(OC)c(C#N)c1C ZINC000067458571 286586985 /nfs/dbraw/zinc/58/69/85/286586985.db2.gz WHVNADJLEMGVQU-UHFFFAOYSA-N 0 0 283.331 3.039 50 30 CGEARN C=CCNc1oc(COc2ccc(C)cc2)nc1C#N ZINC000001805363 169758170 /nfs/dbraw/zinc/75/81/70/169758170.db2.gz IFNQJHYWGFMCOC-UHFFFAOYSA-N 0 0 269.304 3.032 50 30 CGEARN C#CCSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1 ZINC000003078878 169853391 /nfs/dbraw/zinc/85/33/91/169853391.db2.gz ZCOJKHPEQMIGEQ-UHFFFAOYSA-N 0 0 299.277 3.184 50 30 CGEARN C#CCNc1ncnc2sc(-c3ccccc3)cc21 ZINC000003418639 169886720 /nfs/dbraw/zinc/88/67/20/169886720.db2.gz JQELUAJOTHUECK-UHFFFAOYSA-N 0 0 265.341 3.403 50 30 CGEARN CCc1ccc(NC(=O)COc2ccccc2C#N)cc1 ZINC000003445485 169888616 /nfs/dbraw/zinc/88/86/16/169888616.db2.gz WOYQHZKGYWVNHY-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C ZINC000004769767 170013794 /nfs/dbraw/zinc/01/37/94/170013794.db2.gz LZDISYLRJVMMAG-MDZDMXLPSA-N 0 0 283.327 3.314 50 30 aggregator CGEARN COc1cc(/C=C/C(=O)c2cccnc2)cc(OC)c1OC ZINC000004811725 170021437 /nfs/dbraw/zinc/02/14/37/170021437.db2.gz BPKUGYQIPHCDJR-VOTSOKGWSA-N 0 0 299.326 3.004 50 30 CGEARN C=CCOc1ccc(-c2nc(-c3ccccn3)no2)cc1 ZINC000004868543 170033925 /nfs/dbraw/zinc/03/39/25/170033925.db2.gz UNMCXWJSAPUCBI-UHFFFAOYSA-N 0 0 279.299 3.363 50 30 CGEARN c1sc(N=NCc2cccnc2)nc1-c1ccccn1 ZINC000005031306 170058182 /nfs/dbraw/zinc/05/81/82/170058182.db2.gz DHSSFTSBQDJPDV-RQZCQDPDSA-N 0 0 281.344 3.046 50 30 CGEARN CN(/N=C/c1ccccc1)c1c(Cl)c(Cl)nn1C ZINC000005219034 170077088 /nfs/dbraw/zinc/07/70/88/170077088.db2.gz UJCOPKUCUTXJOE-OVCLIPMQSA-N 0 0 283.162 3.197 50 30 CGEARN NC(=NOCc1c(Cl)cccc1Cl)c1ccccn1 ZINC000005280585 170082561 /nfs/dbraw/zinc/08/25/61/170082561.db2.gz NHODROUMNDBPDW-UHFFFAOYSA-N 0 0 296.157 3.226 50 30 CGEARN C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000005480623 170103429 /nfs/dbraw/zinc/10/34/29/170103429.db2.gz DHKVYFWSJVHOHI-MRXNPFEDSA-N 0 0 280.327 3.106 50 30 CGEARN CCc1ccc(/C=C/C(=O)Nc2ccccc2C#N)o1 ZINC000005487489 170103903 /nfs/dbraw/zinc/10/39/03/170103903.db2.gz DESMCXOZIPNUTA-MDZDMXLPSA-N 0 0 266.300 3.366 50 30 CGEARN CCc1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000005699848 170130275 /nfs/dbraw/zinc/13/02/75/170130275.db2.gz AXFYYXVFHNBQOF-UHFFFAOYSA-N 0 0 250.301 3.373 50 30 CGEARN C[C@@H](C#N)OC(=O)c1ccccc1Cc1ccccc1 ZINC000005828979 170144373 /nfs/dbraw/zinc/14/43/73/170144373.db2.gz IIKSOODRIIRCPV-ZDUSSCGKSA-N 0 0 265.312 3.346 50 30 CGEARN CCCC/N=C1/SCC(c2ccc(OC)cc2)=NN1C ZINC000005862680 170148150 /nfs/dbraw/zinc/14/81/50/170148150.db2.gz ISOBOBISOYWMTM-FOCLMDBBSA-N 0 0 291.420 3.234 50 30 CGEARN CCOc1cc(C#N)cc(Br)c1OCC ZINC000005953431 170161656 /nfs/dbraw/zinc/16/16/56/170161656.db2.gz DPLJNTWBXCKJOL-UHFFFAOYSA-N 0 0 270.126 3.118 50 30 CGEARN CC(C)=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000005955848 170162029 /nfs/dbraw/zinc/16/20/29/170162029.db2.gz YOPUYZSMGSVKEX-UHFFFAOYSA-N 0 0 263.300 3.406 50 30 CGEARN C=CCn1c(=S)[nH]nc1-c1csc(CC)c1 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/nfs/dbraw/zinc/43/51/94/171435194.db2.gz HBLBSXFPLYFWQX-UHFFFAOYSA-N 0 0 273.361 3.467 50 30 CGEARN N#Cc1nc(-c2cccnc2)oc1NCc1ccc(F)cc1 ZINC000035672286 172343779 /nfs/dbraw/zinc/34/37/79/172343779.db2.gz MQTOPHKNYNTABW-UHFFFAOYSA-N 0 0 294.289 3.359 50 30 CGEARN Cc1ccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1 ZINC000039972090 174180470 /nfs/dbraw/zinc/18/04/70/174180470.db2.gz YWMDVXWYLXFXBY-PBHICJAKSA-N 0 0 287.407 3.158 50 30 CGEARN C=CCNC(=O)Nc1ccc(Br)c(C)c1 ZINC000040097480 174190790 /nfs/dbraw/zinc/19/07/90/174190790.db2.gz WRJAKZFXJFAYNA-UHFFFAOYSA-N 0 0 269.142 3.065 50 30 CGEARN C=C(Br)Cc1cc(OC)cc(OC)c1 ZINC000043208807 174983348 /nfs/dbraw/zinc/98/33/48/174983348.db2.gz OBPQHJWRVPZABI-UHFFFAOYSA-N 0 0 257.127 3.155 50 30 CGEARN N#Cc1ccc(N(Cc2ccccn2)C2CC2)c([N+](=O)[O-])c1 ZINC000071904066 176295168 /nfs/dbraw/zinc/29/51/68/176295168.db2.gz JKIFFFPZYKHWTR-UHFFFAOYSA-N 0 0 294.314 3.030 50 30 CGEARN CC[C@@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(N)=O ZINC000072281433 176358819 /nfs/dbraw/zinc/35/88/19/176358819.db2.gz MJKKCIRUIQVKJZ-MRXNPFEDSA-N 0 0 295.342 3.026 50 30 CGEARN N#Cc1ccc(F)c(CNc2ncnc3cccc(F)c32)c1 ZINC000078474623 177344250 /nfs/dbraw/zinc/34/42/50/177344250.db2.gz DKHGMVNEVBFVNS-UHFFFAOYSA-N 0 0 296.280 3.392 50 30 CGEARN CSc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1 ZINC000049151402 416466845 /nfs/dbraw/zinc/46/68/45/416466845.db2.gz PWNDRUYDCMTHOY-VMPITWQZSA-N 0 0 258.346 3.038 50 30 CGEARN CC(C)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1 ZINC000049314254 416469511 /nfs/dbraw/zinc/46/95/11/416469511.db2.gz ALNMSCFCYKZZOW-UHFFFAOYSA-N 0 0 256.349 3.328 50 30 CGEARN CCn1cc(C(=O)/C=C/c2ccc(O)c(Cl)c2)cn1 ZINC000049372117 416471501 /nfs/dbraw/zinc/47/15/01/416471501.db2.gz XTOGOYBHBXFUTN-HWKANZROSA-N 0 0 276.723 3.158 50 30 CGEARN CC(C)(C)CC(=O)[C@H](C#N)C(=O)NCc1ccccc1 ZINC000048540716 416453805 /nfs/dbraw/zinc/45/38/05/416453805.db2.gz WUUGOMVEYXWEIQ-ZDUSSCGKSA-N 0 0 272.348 3.288 50 30 CGEARN Cc1cccc(C)c1OCC(=O)OCc1ccccc1C#N ZINC000008561814 260031599 /nfs/dbraw/zinc/03/15/99/260031599.db2.gz BSFUNVFTGRYOMW-UHFFFAOYSA-N 0 0 295.338 3.297 50 30 CGEARN CCO/N=C1/C[C@@H](c2ccccc2)Cc2noc(C)c21 ZINC000004006422 276272136 /nfs/dbraw/zinc/27/21/36/276272136.db2.gz PIFLAQZRYOFLPG-CLBVAXQTSA-N 0 0 270.332 3.454 50 30 CGEARN Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1C ZINC000004142549 278779952 /nfs/dbraw/zinc/77/99/52/278779952.db2.gz RZSUREAEKGEBGX-UHFFFAOYSA-N 0 0 295.298 3.285 50 30 CGEARN CCS[C@@H]1CCCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000078649689 280041870 /nfs/dbraw/zinc/04/18/70/280041870.db2.gz SVXSPFVGTNYCHR-OAHLLOKOSA-N 0 0 288.416 3.306 50 30 CGEARN Cc1cc(C)c(/C=N/N2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000000062478 280379740 /nfs/dbraw/zinc/37/97/40/280379740.db2.gz KMMRTFCKSXRZJN-VXLYETTFSA-N 0 0 292.338 3.242 50 30 CGEARN Cc1ccccc1[C@@H]1C[C@@H](C)N(c2nccnc2C#N)C1 ZINC000077983913 292665154 /nfs/dbraw/zinc/66/51/54/292665154.db2.gz HDAHCPOFJCVACV-ZIAGYGMSSA-N 0 0 278.359 3.039 50 30 CGEARN NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21 ZINC000022053867 295067430 /nfs/dbraw/zinc/06/74/30/295067430.db2.gz ZRWWEEVEIOGMMT-ZIAGYGMSSA-N 0 0 252.273 3.029 50 30 world CGEARN COC(=O)c1ccc(F)cc1SCCCC#N ZINC000096490417 534183789 /nfs/dbraw/zinc/18/37/89/534183789.db2.gz UBOSRSHQEFGCMY-UHFFFAOYSA-N 0 0 253.298 3.008 50 30 CGEARN C=CCCSc1nnc(-c2ccc(OC)c(OC)c2)o1 ZINC000128603506 518710603 /nfs/dbraw/zinc/71/06/03/518710603.db2.gz SIBBWEKDRBMARH-UHFFFAOYSA-N 0 0 292.360 3.422 50 30 CGEARN C[C@H]1Cn2c(C(=O)N(C)CCC#N)cc3cccc(c32)S1 ZINC000064551801 524998563 /nfs/dbraw/zinc/99/85/63/524998563.db2.gz XEROHGOVVWEYJL-NSHDSACASA-N 0 0 299.399 3.121 50 30 CGEARN C=CCNC(=O)c1cccc(OCCc2ccccc2)c1 ZINC000010329648 526658473 /nfs/dbraw/zinc/65/84/73/526658473.db2.gz BNLPWLJTPGNLHQ-UHFFFAOYSA-N 0 0 281.355 3.224 50 30 CGEARN CCCCCCCC(=O)N[C@H](O)C(Cl)(Cl)Cl ZINC000002952332 528120457 /nfs/dbraw/zinc/12/04/57/528120457.db2.gz SNKYGGGBBJDZMY-SECBINFHSA-N 0 0 290.618 3.152 50 30 CGEARN O=C1c2cc(Cl)ccc2O/C1=C\c1ccc(O)c(O)c1 ZINC000299738199 567147713 /nfs/dbraw/zinc/14/77/13/567147713.db2.gz IXANVJSCCBIJHG-NSIKDUERSA-N 0 0 288.686 3.367 50 30 CGEARN Cc1ccc(C[C@@H](CS)NC(=O)OC(C)(C)C)cc1 ZINC000685950796 570406086 /nfs/dbraw/zinc/40/60/86/570406086.db2.gz ZGBXOYKDMNQAGH-ZDUSSCGKSA-N 0 0 281.421 3.361 50 30 CGEARN N#Cc1ccc(/C=C\C2=Cc3ccccc3OC2)nc1 ZINC000255299861 618180938 /nfs/dbraw/zinc/18/09/38/618180938.db2.gz ZTOWZGQRXIDKBF-ALCCZGGFSA-N 0 0 260.296 3.442 50 30 CGEARN N#CC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000003075295 618738694 /nfs/dbraw/zinc/73/86/94/618738694.db2.gz ZQTJHIIXOPUIKQ-UHFFFAOYSA-N 0 0 268.160 3.485 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000254615019 640912876 /nfs/dbraw/zinc/91/28/76/640912876.db2.gz NFAMXXQBELSZBJ-UHFFFAOYSA-N 0 0 284.319 3.107 50 30 CGEARN N#Cc1ccc(F)c(C(=O)N2CCCCCCC2)c1 ZINC000585100386 799677384 /nfs/dbraw/zinc/67/73/84/799677384.db2.gz VMOWIVXFEAGZMS-UHFFFAOYSA-N 0 0 260.312 3.104 50 30 CGEARN C#CCCCCCCNc1ccccc1CS(C)(=O)=O ZINC000585116643 799678114 /nfs/dbraw/zinc/67/81/14/799678114.db2.gz DEXRXKLBRGZHIX-UHFFFAOYSA-N 0 0 293.432 3.227 50 30 CGEARN C#CCCC1(CCC(=O)Nc2ccc(N(C)C)c(C)c2)N=N1 ZINC000952880678 800687176 /nfs/dbraw/zinc/68/71/76/800687176.db2.gz IBEZJUVQLBLTGS-UHFFFAOYSA-N 0 0 298.390 3.355 50 30 CGEARN CCN(Cc1cnn(CC)c1)c1nc(C(C)C)ccc1C#N ZINC001529119758 938070998 /nfs/dbraw/zinc/07/09/98/938070998.db2.gz LHNWIGWOVZPISF-UHFFFAOYSA-N 0 0 297.406 3.320 50 30 CGEARN CCCC[C@@H]1CN(Cc2c[nH]c(C#N)c2)C[C@H](C2CC2)O1 ZINC001529186045 938071584 /nfs/dbraw/zinc/07/15/84/938071584.db2.gz UQFUKYPGOGMTDG-IAGOWNOFSA-N 0 0 287.407 3.056 50 30 CGEARN N#CC1(C(=O)NC/C=C\c2ccccc2)CCCCC1 ZINC000096457119 230377612 /nfs/dbraw/zinc/37/76/12/230377612.db2.gz WLQSVMJCTPEIKF-YFHOEESVSA-N 0 0 268.360 3.290 50 30 CGEARN N#Cc1ccc(OC(=O)/C=C\c2cccs2)cc1 ZINC000096571129 230385891 /nfs/dbraw/zinc/38/58/91/230385891.db2.gz PFTICWNGGSZUCH-FPLPWBNLSA-N 0 0 255.298 3.239 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1NCCCC(F)(F)F ZINC000097987394 230388854 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/nfs/dbraw/zinc/55/06/51/185550651.db2.gz ZDLKPOLTYSJUBV-SREVYHEPSA-N 0 0 258.321 3.341 50 30 CGEARN N#CCCC[S@@](=O)Cc1cccc2ccccc21 ZINC000097164041 185552269 /nfs/dbraw/zinc/55/22/69/185552269.db2.gz XUXFQJHCIVIOTE-SFHVURJKSA-N 0 0 257.358 3.392 50 30 CGEARN CSc1ccc(NC(=O)N(CCC#N)C2CC2)cc1F ZINC000078938020 345625241 /nfs/dbraw/zinc/62/52/41/345625241.db2.gz OPFXHXHGRWFFOF-UHFFFAOYSA-N 0 0 293.367 3.458 50 30 CGEARN CC(C)[C@@H](CNC(=O)C1(C#N)CC(C)C1)Nc1ccccc1 ZINC000079100721 345631418 /nfs/dbraw/zinc/63/14/18/345631418.db2.gz WFANHRAKBJITCT-BFHRDPOASA-N 0 0 299.418 3.179 50 30 CGEARN c1cc(-c2ccc(C[C@H]3CO3)cc2)ccc1C[C@H]1CO1 ZINC000114434237 345964885 /nfs/dbraw/zinc/96/48/85/345964885.db2.gz ZSAICLUIVSNXGW-ROUUACIJSA-N 0 0 266.340 3.236 50 30 CGEARN N/C(=N\O)c1cc(-c2cc(F)ccc2C(F)(F)F)ccn1 ZINC000117578676 345984987 /nfs/dbraw/zinc/98/49/87/345984987.db2.gz QXGSHQTZTOFPDH-UHFFFAOYSA-N 0 0 299.227 3.001 50 30 CGEARN COC(=O)c1cc(/C=C\C(=O)c2ccccc2)ccc1O ZINC000097474676 185612466 /nfs/dbraw/zinc/61/24/66/185612466.db2.gz SBIKXHANOSUCLV-CLFYSBASSA-N 0 0 282.295 3.075 50 30 CGEARN C#CC[C@H](OC(=O)c1cccc([S@@](C)=O)c1)C(C)(C)C ZINC000195571995 346273962 /nfs/dbraw/zinc/27/39/62/346273962.db2.gz YKJWXRMAAWMPAM-VBKZILBWSA-N 0 0 292.400 3.019 50 30 CGEARN COC[C@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000234762870 346332606 /nfs/dbraw/zinc/33/26/06/346332606.db2.gz KPWHOQVJLLAAHE-INIZCTEOSA-N 0 0 252.317 3.358 50 30 CGEARN CC#CCOc1nnc(-c2ccc(Cl)c(OC)c2)s1 ZINC000085389211 179047690 /nfs/dbraw/zinc/04/76/90/179047690.db2.gz CBBJNWQZGLJEEN-UHFFFAOYSA-N 0 0 294.763 3.269 50 30 CGEARN C=CC[C@@H](CC)NC(=O)N[C@H](C)c1cccc(C#N)c1 ZINC000252482010 346391532 /nfs/dbraw/zinc/39/15/32/346391532.db2.gz CWRSFMQCXMDAEP-IUODEOHRSA-N 0 0 271.364 3.273 50 30 CGEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1cccc(O)c1)C2 ZINC000085879182 179196340 /nfs/dbraw/zinc/19/63/40/179196340.db2.gz HEZCAPPRPADRKM-MLPAPPSSSA-N 0 0 296.322 3.232 50 30 biogenic CGEARN C[C@]1(C#N)CCCN(CCCOc2ccccc2)C1 ZINC000612157861 348498027 /nfs/dbraw/zinc/49/80/27/348498027.db2.gz FFRDYHDQIWFRID-MRXNPFEDSA-N 0 0 258.365 3.081 50 30 CGEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2s1 ZINC000089874989 179875530 /nfs/dbraw/zinc/87/55/30/179875530.db2.gz QQUDLUZEKGQXMR-GFCCVEGCSA-N 0 0 299.399 3.352 50 30 CGEARN N#Cc1c(=O)[nH]c(=S)[nH]c1-c1ccc(Cl)c(Cl)c1 ZINC000019651582 283072226 /nfs/dbraw/zinc/07/22/26/283072226.db2.gz QUWUGGYTDQWUTM-UHFFFAOYSA-N 0 0 298.154 3.278 50 30 CGEARN N#Cc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F ZINC000001392182 283244904 /nfs/dbraw/zinc/24/49/04/283244904.db2.gz UGGNQMIAXNSOEE-UHFFFAOYSA-N 0 0 271.629 3.416 50 30 CGEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCCC1 ZINC000001050022 283248457 /nfs/dbraw/zinc/24/84/57/283248457.db2.gz OOJUVQSQSFOSST-UHFFFAOYSA-N 0 0 273.723 3.467 50 30 CGEARN C=CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S ZINC000000203976 368314081 /nfs/dbraw/zinc/31/40/81/368314081.db2.gz NRVRSTUNOBBWLO-UHFFFAOYSA-N 0 0 297.449 3.110 50 30 CGEARN N#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000150507 368304234 /nfs/dbraw/zinc/30/42/34/368304234.db2.gz QESKZYFZAUOUNA-UHFFFAOYSA-N 0 0 292.747 3.012 50 30 CGEARN Cn1c2ccccc2n2c1c(C#N)c(-c1ccccc1)cc2=O ZINC000000156940 368305290 /nfs/dbraw/zinc/30/52/90/368305290.db2.gz QEKLWKPGHRKLOG-UHFFFAOYSA-N 0 0 299.333 3.330 50 30 CGEARN C[C@@H](/C=N/N1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000160745 368306253 /nfs/dbraw/zinc/30/62/53/368306253.db2.gz MGMGPUJOGQHNGQ-HWQJWEFDSA-N 0 0 278.311 3.072 50 30 CGEARN CN(C)c1ccc(/C=N/c2nc3ccccc3n2C)cc1 ZINC000000168226 368307631 /nfs/dbraw/zinc/30/76/31/368307631.db2.gz WJVLCQHTZNPPEJ-LDADJPATSA-N 0 0 278.359 3.390 50 30 CGEARN C=CCn1c2ccccc2c2nnc(SCC)nc21 ZINC000000446033 368369271 /nfs/dbraw/zinc/36/92/71/368369271.db2.gz GQSJUKTYLOHQFK-UHFFFAOYSA-N 0 0 270.361 3.278 50 30 CGEARN C=CCC(C)(CC=C)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000000289266 368333280 /nfs/dbraw/zinc/33/32/80/368333280.db2.gz BYIRNKOXDUMXOE-UHFFFAOYSA-N 0 0 274.320 3.236 50 30 CGEARN CC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12 ZINC000000343245 368344907 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/nfs/dbraw/zinc/40/32/11/368403211.db2.gz PWCQOBFCLCXOKM-YBEGLDIGSA-N 0 0 257.289 3.160 50 30 CGEARN C(C#CCOc1ccccc1)#CCOc1ccccc1 ZINC000002168577 368448069 /nfs/dbraw/zinc/44/80/69/368448069.db2.gz ZBTRFBNXAKJTBI-UHFFFAOYSA-N 0 0 262.308 3.151 50 30 CGEARN CCCCCCCCc1nnc(SCC(C)=O)[nH]1 ZINC000002218860 368450384 /nfs/dbraw/zinc/45/03/84/368450384.db2.gz DHSFRIPKVDKQRP-UHFFFAOYSA-N 0 0 269.414 3.389 50 30 CGEARN C=CCNc1oc(COc2ccccc2C)nc1C#N ZINC000001805365 368438225 /nfs/dbraw/zinc/43/82/25/368438225.db2.gz LSIDLZATTQHLLE-UHFFFAOYSA-N 0 0 269.304 3.032 50 30 CGEARN N#Cc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1 ZINC000002661821 368472214 /nfs/dbraw/zinc/47/22/14/368472214.db2.gz POOCBZJTASMEJZ-CMDGGOBGSA-N 0 0 293.282 3.118 50 30 CGEARN C=CCSc1nc2sc3c(c2c(=O)n1C)CCCC3 ZINC000002694759 368472997 /nfs/dbraw/zinc/47/29/97/368472997.db2.gz NZQMVAIZOQTSGK-UHFFFAOYSA-N 0 0 292.429 3.152 50 30 CGEARN N#Cc1c2c(sc1NC(=O)c1cc(C3CC3)on1)CCC2 ZINC000002497992 368457326 /nfs/dbraw/zinc/45/73/26/368457326.db2.gz KXXDDIMSHHMFOE-UHFFFAOYSA-N 0 0 299.355 3.226 50 30 CGEARN N#Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003341815 368503680 /nfs/dbraw/zinc/50/36/80/368503680.db2.gz HOCHBMOECLZTRQ-BJMVGYQFSA-N 0 0 293.282 3.118 50 30 CGEARN CSc1nnc(C(F)F)n1/N=C/c1cccc(C)c1 ZINC000002790368 368478535 /nfs/dbraw/zinc/47/85/35/368478535.db2.gz YMFOCIPIXIKOOH-VIZOYTHASA-N 0 0 282.319 3.128 50 30 CGEARN N#Cc1cccn1-c1ccc(OC(F)(F)F)cc1 ZINC000004049796 368528618 /nfs/dbraw/zinc/52/86/18/368528618.db2.gz DBRZLTYRWBWHFJ-UHFFFAOYSA-N 0 0 252.195 3.248 50 30 CGEARN Cc1ccc(C(=O)ONC(=N)c2ccc(Cl)cc2)cc1 ZINC000004191374 368535039 /nfs/dbraw/zinc/53/50/39/368535039.db2.gz WYTGQWDDENNUAR-UHFFFAOYSA-N 0 0 288.734 3.126 50 30 CGEARN Cc1cccc(C)c1NC(=O)COc1ccccc1C#N ZINC000003445393 368507524 /nfs/dbraw/zinc/50/75/24/368507524.db2.gz WUNFPLZFFWGAGN-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN N#Cc1ccccc1OCC(=O)Nc1ccccc1Cl ZINC000003445399 368508494 /nfs/dbraw/zinc/50/84/94/368508494.db2.gz JIIZZWDPXRTLQA-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)/C=C/c1cccc(F)c1 ZINC000003621212 368516668 /nfs/dbraw/zinc/51/66/68/368516668.db2.gz SZRSNULTEJROPV-SOFGYWHQSA-N 0 0 297.285 3.325 50 30 CGEARN CCN(CC)c1ccc(C=[NH+][N-]c2ccccn2)cc1 ZINC000004421400 368545979 /nfs/dbraw/zinc/54/59/79/368545979.db2.gz VMOWXHQAZCFRRQ-QGOAFFKASA-N 0 0 268.364 3.374 50 30 CGEARN CCn1c2ccccc2c2nnc(S[C@@H](C)C#N)nc21 ZINC000005490663 368563377 /nfs/dbraw/zinc/56/33/77/368563377.db2.gz PMQZTSPEJPQUAE-VIFPVBQESA-N 0 0 283.360 3.004 50 30 CGEARN C=C(C)CN(C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000009315336 368575221 /nfs/dbraw/zinc/57/52/21/368575221.db2.gz MCCRYVWHQGDRQF-UHFFFAOYSA-N 0 0 287.190 3.440 50 30 CGEARN C/C(=N\NC(=S)Nc1ccccc1)c1ccccc1O ZINC000012362598 368609426 /nfs/dbraw/zinc/60/94/26/368609426.db2.gz NZKIXDJRXKVNOA-GZTJUZNOSA-N 0 0 285.372 3.103 50 30 CGEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000012909289 368633610 /nfs/dbraw/zinc/63/36/10/368633610.db2.gz NXKHQJIBEWOUGS-HZSPNIEDSA-N 0 0 286.375 3.115 50 30 CGEARN Cc1nc2cc(NC(=O)c3cccc(C#N)c3)ccc2o1 ZINC000013021614 368641199 /nfs/dbraw/zinc/64/11/99/368641199.db2.gz YMHKTPBAAMPXBL-UHFFFAOYSA-N 0 0 277.283 3.260 50 30 CGEARN Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21 ZINC000013111319 368642299 /nfs/dbraw/zinc/64/22/99/368642299.db2.gz QVCXKYPCPHKZGA-LICLKQGHSA-N 0 0 275.315 3.200 50 30 CGEARN C[C@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1 ZINC000013144938 368644622 /nfs/dbraw/zinc/64/46/22/368644622.db2.gz OHYPINZNCXMQFI-XPAGJJBOSA-N 0 0 299.399 3.117 50 30 CGEARN C[C@@H]1CCCCC1=NNC(=S)NCCc1ccccc1 ZINC000013136970 368644652 /nfs/dbraw/zinc/64/46/52/368644652.db2.gz DDFOTAVFXPUTFW-CYBMUJFWSA-N 0 0 289.448 3.259 50 30 CGEARN CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)S1 ZINC000013547055 368655862 /nfs/dbraw/zinc/65/58/62/368655862.db2.gz YOWJOZMIOPWLHF-FLIBITNWSA-N 0 0 279.386 3.419 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000016607440 368717581 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391905408 /nfs/dbraw/zinc/90/54/08/391905408.db2.gz CYYSNPRYXVAWJN-UHFFFAOYSA-N 0 0 253.305 3.122 50 30 CGEARN COC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 ZINC000006349440 391926192 /nfs/dbraw/zinc/92/61/92/391926192.db2.gz MVQQLADDVPMMKZ-UHFFFAOYSA-N 0 0 273.332 3.158 50 30 CGEARN CC[C@H](CC#N)NCc1cccc(Br)c1 ZINC000042418922 391986651 /nfs/dbraw/zinc/98/66/51/391986651.db2.gz RIBQMWFOAQOCEF-GFCCVEGCSA-N 0 0 267.170 3.231 50 30 CGEARN C=CCn1c(C)nnc1SCC(=O)c1ccc(C)s1 ZINC000036395212 391975981 /nfs/dbraw/zinc/97/59/81/391975981.db2.gz JAWURXXJTCZSSB-UHFFFAOYSA-N 0 0 293.417 3.117 50 30 CGEARN C[C@@H](C#N)CN(C)C(=O)CCCOc1ccccc1Cl ZINC000065115486 392144344 /nfs/dbraw/zinc/14/43/44/392144344.db2.gz KDRCBRHMPXULFH-LBPRGKRZSA-N 0 0 294.782 3.117 50 30 CGEARN CCC[C@H](C#N)NC(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1 ZINC000065516749 392148402 /nfs/dbraw/zinc/14/84/02/392148402.db2.gz SESZBACVBITIRD-OUCADQQQSA-N 0 0 274.364 3.144 50 30 CGEARN C=CCNC(=O)N(CCc1ccccc1)Cc1ccncc1 ZINC000065607779 392148539 /nfs/dbraw/zinc/14/85/39/392148539.db2.gz AXAJMCWDZNMVOT-UHFFFAOYSA-N 0 0 295.386 3.022 50 30 CGEARN C=CCOc1ccccc1-c1nc2c(C3CC3)[nH]n(C)c-2n1 ZINC000055382959 392097758 /nfs/dbraw/zinc/09/77/58/392097758.db2.gz RFXNXZFJQQWKMG-UHFFFAOYSA-N 0 0 294.358 3.406 50 30 CGEARN Cc1cc(NC(=O)CCCc2ccccc2)n(CCC#N)n1 ZINC000058289343 392114185 /nfs/dbraw/zinc/11/41/85/392114185.db2.gz ZHYCPTKYPOBKKP-UHFFFAOYSA-N 0 0 296.374 3.067 50 30 CGEARN CC(C)C[C@H](C#N)NC(=O)CCCOc1ccccc1F ZINC000069484390 392174731 /nfs/dbraw/zinc/17/47/31/392174731.db2.gz ZSVUCHAWMMOTAQ-CYBMUJFWSA-N 0 0 292.354 3.039 50 30 CGEARN C[C@](C#N)(NC(=O)C[C@H]1C=CCC1)C1CCCCC1 ZINC000071908448 392192676 /nfs/dbraw/zinc/19/26/76/392192676.db2.gz AVKUSHXLHLLGGH-XJKSGUPXSA-N 0 0 260.381 3.321 50 30 CGEARN Cn1cc(C(=O)/C=C\c2cccc(C(F)(F)F)c2)cn1 ZINC000096311120 392247878 /nfs/dbraw/zinc/24/78/78/392247878.db2.gz OIKRUFHQASOIEU-WAYWQWQTSA-N 0 0 280.249 3.335 50 30 CGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1cccs1 ZINC000096409120 392250064 /nfs/dbraw/zinc/25/00/64/392250064.db2.gz IBEAFUUJZMCFGZ-GXFFZTMASA-N 0 0 282.434 3.283 50 30 CGEARN C=CCN1c2ccccc2C(=NNc2ccccc2)C1=O ZINC000100511504 392266465 /nfs/dbraw/zinc/26/64/65/392266465.db2.gz KHMZYABHJMMHAH-MNDPQUGUSA-N 0 0 277.327 3.035 50 30 CGEARN C=CCCC(=O)N1CCC[C@H](c2ncc(C)s2)C1 ZINC000253427066 131142766 /nfs/dbraw/zinc/14/27/66/131142766.db2.gz DJAJGRJYLQSYFD-LBPRGKRZSA-N 0 0 264.394 3.124 50 30 CGEARN Cc1cccc(OCCCC(=O)NCc2ccncn2)c1 ZINC000328591833 392676364 /nfs/dbraw/zinc/67/63/64/392676364.db2.gz QWGXHFVGARUDFL-UHFFFAOYSA-N 0 0 285.347 3.101 50 30 CGEARN O=C1C=Cc2ccccc2C1=CNc1ccccc1O ZINC000103990867 397649516 /nfs/dbraw/zinc/64/95/16/397649516.db2.gz NADCEWZYITXLKJ-KAMYIIQDSA-N 0 0 263.296 3.441 50 30 CGEARN CC(=CC(=O)c1cccnc1)NCc1ccc(F)cc1 ZINC000104731148 397650888 /nfs/dbraw/zinc/65/08/88/397650888.db2.gz NDTVEFDRDGWECB-XFXZXTDPSA-N 0 0 270.307 3.097 50 30 CGEARN Cc1ccc([C@H]2O[C@]23Cc2ccccc2C3=O)cc1 ZINC000000163788 292279374 /nfs/dbraw/zinc/27/93/74/292279374.db2.gz ZULDHUGNBSXZRW-SJORKVTESA-N 0 0 250.297 3.244 50 30 CGEARN COc1ccc2c(c1)CC/C(=C/c1c(C)n[nH]c1C)C2=O ZINC000032931549 286387985 /nfs/dbraw/zinc/38/79/85/286387985.db2.gz YDMWWTJQUXSNOM-LCYFTJDESA-N 0 0 282.343 3.248 50 30 CGEARN C=CCOc1ccc(/C=C2\N=C(c3ccco3)OC2=O)cc1 ZINC000002307726 169785118 /nfs/dbraw/zinc/78/51/18/169785118.db2.gz MDVSRDDHSRCDJV-KAMYIIQDSA-N 0 0 295.294 3.189 50 30 CGEARN C[C@@H]1C2C(=O)CCCC2=Nc2nc3ccccc3n21 ZINC000004386662 287191633 /nfs/dbraw/zinc/19/16/33/287191633.db2.gz IGIVMYPQFNFJQH-SECBINFHSA-N 0 0 253.305 3.030 50 30 CGEARN C#CCSc1nc2ccsc2c(=O)n1-c1ccccc1 ZINC000003041314 169850888 /nfs/dbraw/zinc/85/08/88/169850888.db2.gz JGFOKIFISBETIW-UHFFFAOYSA-N 0 0 298.392 3.173 50 30 CGEARN COc1ccc(NC(=O)Nc2ccccc2C#N)cc1 ZINC000003156053 169861407 /nfs/dbraw/zinc/86/14/07/169861407.db2.gz HBTGZTPINXGQBT-UHFFFAOYSA-N 0 0 267.288 3.211 50 30 CGEARN CC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000003359463 169882290 /nfs/dbraw/zinc/88/22/90/169882290.db2.gz DUXRZCNWKJODHN-UHFFFAOYSA-N 0 0 264.284 3.013 50 30 CGEARN C/C(=N/OC(=O)c1ccccc1)c1ccc2c(c1)CCO2 ZINC000004361947 169962112 /nfs/dbraw/zinc/96/21/12/169962112.db2.gz QJUUKQDTEKYIGE-PDGQHHTCSA-N 0 0 281.311 3.203 50 30 CGEARN O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000004566891 169984375 /nfs/dbraw/zinc/98/43/75/169984375.db2.gz FQLPRWRIJKVQBR-YFHOEESVSA-N 0 0 298.254 3.399 50 30 CGEARN C=CCn1c(CCCc2ccc(OC)cc2)n[nH]c1=S ZINC000004739047 170008149 /nfs/dbraw/zinc/00/81/49/170008149.db2.gz XMZWNVWILBAZKD-UHFFFAOYSA-N 0 0 289.404 3.311 50 30 CGEARN COc1ccccc1C=C(C)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000004953378 170044797 /nfs/dbraw/zinc/04/47/97/170044797.db2.gz KRWOBNOVFYQQEE-ZRDIBKRKSA-N 0 0 297.354 3.287 50 30 CGEARN COc1cccc(C=NNc2nc3ccccc3[nH]2)c1 ZINC000005062089 170062629 /nfs/dbraw/zinc/06/26/29/170062629.db2.gz LWZOKULUVUQDGR-MHWRWJLKSA-N 0 0 266.304 3.018 50 30 CGEARN COc1ccc(C=NN=c2[nH]c3ccccc3o2)c(OC)c1 ZINC000005661281 170125156 /nfs/dbraw/zinc/12/51/56/170125156.db2.gz DMBXYBANCAPOGM-LICLKQGHSA-N 0 0 297.314 3.291 50 30 CGEARN C=C(C)Cn1c(-c2ccccc2OC)n[nH]c1=S ZINC000005685831 170128886 /nfs/dbraw/zinc/12/88/86/170128886.db2.gz HAHSPNKVPCFHDF-UHFFFAOYSA-N 0 0 261.350 3.192 50 30 CGEARN C=CCSc1nnc2c3c(C)c(C)sc3ncn12 ZINC000005697381 170129925 /nfs/dbraw/zinc/12/99/25/170129925.db2.gz SOYCYEFDIMZEJT-UHFFFAOYSA-N 0 0 276.390 3.234 50 30 CGEARN O=C(/C=C\c1ccc(Br)cc1)C1CC1 ZINC000006094593 170175786 /nfs/dbraw/zinc/17/57/86/170175786.db2.gz FTFKRKODZVLSHA-BAQGIRSFSA-N 0 0 251.123 3.441 50 30 CGEARN C#CCSc1nnc(-c2ccccc2Br)o1 ZINC000006184794 170181047 /nfs/dbraw/zinc/18/10/47/170181047.db2.gz YRCFWNOEALDJQG-UHFFFAOYSA-N 0 0 295.161 3.224 50 30 CGEARN N#Cc1cccc(NCC(=O)Nc2ccccc2Cl)c1 ZINC000006250025 170185397 /nfs/dbraw/zinc/18/53/97/170185397.db2.gz HMQPYKALFPXQIP-UHFFFAOYSA-N 0 0 285.734 3.262 50 30 CGEARN N#Cc1ccccc1COC(=O)CCC(=O)c1cccs1 ZINC000006553032 170212752 /nfs/dbraw/zinc/21/27/52/170212752.db2.gz GLRSMNLIJHKCSE-UHFFFAOYSA-N 0 0 299.351 3.326 50 30 CGEARN N#Cc1cccc(NC(=O)Cc2ccc3c(c2)CCC3)c1 ZINC000007397980 170282408 /nfs/dbraw/zinc/28/24/08/170282408.db2.gz DOVQZQGMASLYIP-UHFFFAOYSA-N 0 0 276.339 3.228 50 30 CGEARN CCCc1nnc(-c2cc3ccccc3n2CC#N)o1 ZINC000007452554 170285957 /nfs/dbraw/zinc/28/59/57/170285957.db2.gz MHVIKCZLHWYRJW-UHFFFAOYSA-N 0 0 266.304 3.167 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(C#N)c1 ZINC000008268450 170327918 /nfs/dbraw/zinc/32/79/18/170327918.db2.gz QZMVCMHBRYWEBG-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN Cc1ccc(-c2nnc(SC[C@@H](C)C#N)n2C)cc1 ZINC000008312146 170330147 /nfs/dbraw/zinc/33/01/47/170330147.db2.gz MWPUPUWLPJWQRZ-NSHDSACASA-N 0 0 272.377 3.042 50 30 CGEARN O=C(/C=C/c1ccccc1)c1ccc(-n2cncn2)cc1 ZINC000008446784 170336472 /nfs/dbraw/zinc/33/64/72/170336472.db2.gz LVCRWABADHZVTR-IZZDOVSWSA-N 0 0 275.311 3.163 50 30 CGEARN O=C1C=C(Nc2cccc(O)c2)C[C@@H](c2ccco2)C1 ZINC000008674209 170344994 /nfs/dbraw/zinc/34/49/94/170344994.db2.gz HTXOATLPOPHASW-LLVKDONJSA-N 0 0 269.300 3.428 50 30 CGEARN N#Cc1cccc(Nc2ncnc3sccc32)c1 ZINC000008708159 170348197 /nfs/dbraw/zinc/34/81/97/170348197.db2.gz WRAYEOLBEMPFGP-UHFFFAOYSA-N 0 0 252.302 3.307 50 30 CGEARN COCCSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000008843583 170357000 /nfs/dbraw/zinc/35/70/00/170357000.db2.gz UAMOLZMTRRDLEP-UHFFFAOYSA-N 0 0 276.283 3.019 50 30 CGEARN Cc1ccccc1[C@H](C)NC(=O)COc1ccc(C#N)cc1 ZINC000009313763 170371059 /nfs/dbraw/zinc/37/10/59/170371059.db2.gz ARAHGISBDLGACO-AWEZNQCLSA-N 0 0 294.354 3.123 50 30 CGEARN C=C(C)COc1ccc(NC(=O)c2ccco2)cc1 ZINC000009812905 170386015 /nfs/dbraw/zinc/38/60/15/170386015.db2.gz AGHUMBAGZFUVJS-UHFFFAOYSA-N 0 0 257.289 3.487 50 30 CGEARN C=CCOc1ccccc1NC(=O)Cc1ccccc1 ZINC000009815238 170386172 /nfs/dbraw/zinc/38/61/72/170386172.db2.gz TZIMMFJREQVXLN-UHFFFAOYSA-N 0 0 267.328 3.433 50 30 CGEARN CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1 ZINC000012729644 170505944 /nfs/dbraw/zinc/50/59/44/170505944.db2.gz KDCGPKQNBSVSIL-HJWRWDBZSA-N 0 0 281.311 3.074 50 30 CGEARN Cn1cccc1CNC(=S)Nc1cc(F)cc(F)c1 ZINC000013544741 170560098 /nfs/dbraw/zinc/56/00/98/170560098.db2.gz QJEFZTFCLQUFOH-UHFFFAOYSA-N 0 0 281.331 3.201 50 30 CGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc(F)cc1 ZINC000014467023 170635253 /nfs/dbraw/zinc/63/52/53/170635253.db2.gz RZQJEUPJEFFIPS-NSHDSACASA-N 0 0 285.274 3.070 50 30 CGEARN COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC ZINC000018126884 170743372 /nfs/dbraw/zinc/74/33/72/170743372.db2.gz NIVPNZXIFUIKGF-WOJGMQOQSA-N 0 0 295.342 3.341 50 30 CGEARN COCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 ZINC000020573197 171255759 /nfs/dbraw/zinc/25/57/59/171255759.db2.gz LIQRGGVVWZQDKF-UHFFFAOYSA-N 0 0 297.358 3.150 50 30 CGEARN N#CC1(C(=O)NCc2ccccc2Cl)CCCC1 ZINC000020962359 171282060 /nfs/dbraw/zinc/28/20/60/171282060.db2.gz PGTOTDWHPAMQNF-UHFFFAOYSA-N 0 0 262.740 3.040 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)CCc1ccsc1 ZINC000021897918 171336707 /nfs/dbraw/zinc/33/67/07/171336707.db2.gz JXJMAAKLSQOGRC-UHFFFAOYSA-N 0 0 287.340 3.167 50 30 CGEARN Cc1noc(C(C)C)c1C(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000026120875 171472344 /nfs/dbraw/zinc/47/23/44/171472344.db2.gz PJAUSOFBBLOLRR-LLVKDONJSA-N 0 0 297.358 3.469 50 30 CGEARN N#Cc1nc(-c2cccnc2)oc1NCc1ccccc1 ZINC000035672106 172343773 /nfs/dbraw/zinc/34/37/73/172343773.db2.gz PDDDKAGLLRJWHA-UHFFFAOYSA-N 0 0 276.299 3.220 50 30 CGEARN COc1ccc(O)c(C(=O)/C=C\c2ccc(F)cc2)c1 ZINC000035681495 172353313 /nfs/dbraw/zinc/35/33/13/172353313.db2.gz QVIJGFSGILDJKE-YWEYNIOJSA-N 0 0 272.275 3.436 50 30 CGEARN Cc1ccccc1C(=O)/C=C1\C(=O)Nc2ccc(F)cc21 ZINC000035686353 172354472 /nfs/dbraw/zinc/35/44/72/172354472.db2.gz ZAMGPSMCMCCKBQ-ZROIWOOFSA-N 0 0 281.286 3.353 50 30 CGEARN CN(Cc1ccc(C#N)cc1)C(=O)CCC1CCCC1 ZINC000040069875 174186240 /nfs/dbraw/zinc/18/62/40/174186240.db2.gz MNRRHIBTJBCCJY-UHFFFAOYSA-N 0 0 270.376 3.487 50 30 CGEARN N#Cc1ccsc1NC(=O)[C@H]1Cc2ccccc2S1 ZINC000048260315 175423521 /nfs/dbraw/zinc/42/35/21/175423521.db2.gz GFVHJXDZUVSLGV-GFCCVEGCSA-N 0 0 286.381 3.275 50 30 CGEARN CCc1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000071375814 176141399 /nfs/dbraw/zinc/14/13/99/176141399.db2.gz FVFUKWCNRZGHRX-UHFFFAOYSA-N 0 0 278.355 3.496 50 30 CGEARN CN(C)c1cccc([C@@H]2CCCN2c2ncccc2C#N)c1 ZINC000071910622 176297801 /nfs/dbraw/zinc/29/78/01/176297801.db2.gz SPMUGMBCJGZYDS-KRWDZBQOSA-N 0 0 292.386 3.361 50 30 CGEARN COc1ccc(Sc2ccc(C#N)cn2)cc1OC ZINC000077231010 177236978 /nfs/dbraw/zinc/23/69/78/177236978.db2.gz ASMIKCFHBJUUOK-UHFFFAOYSA-N 0 0 272.329 3.122 50 30 CGEARN N#CCCN(CC(F)(F)F)C(=O)CC1=CCCCC1 ZINC000079013962 177415505 /nfs/dbraw/zinc/41/55/05/177415505.db2.gz TYUQKSCDCOQMLD-UHFFFAOYSA-N 0 0 274.286 3.181 50 30 CGEARN COc1ccc(/C=C\C(=O)c2nc3ccccc3[nH]2)cc1 ZINC000031562073 262375875 /nfs/dbraw/zinc/37/58/75/262375875.db2.gz QSCCDAGMEXKGHL-FLIBITNWSA-N 0 0 278.311 3.468 50 30 CGEARN CCc1noc2c1/C(=N\O)C[C@@H](c1ccccc1)C2 ZINC000100319764 276705653 /nfs/dbraw/zinc/70/56/53/276705653.db2.gz ZXZJUYDNQVPKQF-KDUNNAQNSA-N 0 0 256.305 3.145 50 30 CGEARN COc1cc(/C=C2\COc3ccccc3C2=O)cc(OC)c1 ZINC000013137349 277366600 /nfs/dbraw/zinc/36/66/00/277366600.db2.gz AOGAIFCFZLCDKS-NTUHNPAUSA-N 0 0 296.322 3.363 50 30 CGEARN C=C(C)CN(CC)C(=O)N[C@@H]1CCOC2(CCCCC2)C1 ZINC000170047443 277770178 /nfs/dbraw/zinc/77/01/78/277770178.db2.gz QELHKDMYQKSKIA-OAHLLOKOSA-N 0 0 294.439 3.476 50 30 CGEARN COc1c2c(c(Cl)c(/C(Cl)=N/O)c1Cl)OCO2 ZINC000015082614 277792211 /nfs/dbraw/zinc/79/22/11/277792211.db2.gz UMPRGWSFVLTKPW-LCYFTJDESA-N 0 0 298.509 3.105 50 30 CGEARN CC(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 ZINC000005607343 278020582 /nfs/dbraw/zinc/02/05/82/278020582.db2.gz XYWNGJVYKXCUDX-UHFFFAOYSA-N 0 0 297.383 3.011 50 30 CGEARN CC1(C)CCCN(C(=O)CCC(=O)c2ccccc2)[C@@H]1C#N ZINC000277532976 278212104 /nfs/dbraw/zinc/21/21/04/278212104.db2.gz MQQGVHGKKVPRPS-MRXNPFEDSA-N 0 0 298.386 3.190 50 30 CGEARN N#C[C@@H]1CCCC[C@H]1OC(=O)c1ccc(Br)o1 ZINC000078612155 279482328 /nfs/dbraw/zinc/48/23/28/279482328.db2.gz OLWGANNWSMYBEX-DTWKUNHWSA-N 0 0 298.136 3.281 50 30 CGEARN N#Cc1ccc(NN2CCCCC2)c(Br)c1 ZINC000095081206 279525133 /nfs/dbraw/zinc/52/51/33/279525133.db2.gz DQOQZIRKOLHNSJ-UHFFFAOYSA-N 0 0 280.169 3.134 50 30 CGEARN CC(C)NC(=S)NN=C1CCC(C(C)(C)C)CC1 ZINC000005119985 279604830 /nfs/dbraw/zinc/60/48/30/279604830.db2.gz RNOUWRCFJXSKBD-UHFFFAOYSA-N 0 0 269.458 3.451 50 30 CGEARN C[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000005693443 279658806 /nfs/dbraw/zinc/65/88/06/279658806.db2.gz NUUCZVYSLLICES-GXFFZTMASA-N 0 0 259.309 3.457 50 30 CGEARN CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)c1ccc(C#N)cn1 ZINC000071907525 279816886 /nfs/dbraw/zinc/81/68/86/279816886.db2.gz YXKHKRZVBUEFIF-SNVBAGLBSA-N 0 0 299.296 3.002 50 30 CGEARN Cc1c(-c2nnc[nH]2)sc(C#N)c1-c1ccccc1 ZINC000005721530 280196610 /nfs/dbraw/zinc/19/66/10/280196610.db2.gz XJGJSLUJBKOBOQ-UHFFFAOYSA-N 0 0 266.329 3.380 50 30 CGEARN Cc1c(/C=C2/c3cc(Cl)ccc3NC2=O)cc(C#N)n1C ZINC000034714472 280197327 /nfs/dbraw/zinc/19/73/27/280197327.db2.gz KPSNWSHZZWVLES-NSIKDUERSA-N 0 0 297.745 3.351 50 30 CGEARN O=[N+]([O-])c1ccc(NN=C2CCCc3occc32)cc1 ZINC000004366299 280365655 /nfs/dbraw/zinc/36/56/55/280365655.db2.gz GUTWHCQEOAYXHE-DTQAZKPQSA-N 0 0 271.276 3.340 50 30 CGEARN Cn1cc(C#N)cc1C(=O)N1CCCc2cccc(Cl)c21 ZINC000081080622 294201756 /nfs/dbraw/zinc/20/17/56/294201756.db2.gz CFOZNLUFZOPFQN-UHFFFAOYSA-N 0 0 299.761 3.143 50 30 CGEARN COc1ccccc1N1C(=O)CC[C@@]1(C#N)c1ccccc1 ZINC000000314985 295367692 /nfs/dbraw/zinc/36/76/92/295367692.db2.gz ZWORACSTNRJOBB-GOSISDBHSA-N 0 0 292.338 3.241 50 30 CGEARN N#Cc1cc2ccc1CCc1ccc(c(C#N)c1)CC2 ZINC000000409590 303187066 /nfs/dbraw/zinc/18/70/66/303187066.db2.gz ZNAXZVWVJHSCLK-UHFFFAOYSA-N 0 0 258.324 3.314 50 30 CGEARN N#CC1CCN(C(=O)c2cccc(-c3ccncc3)c2)CC1 ZINC000299797853 328298555 /nfs/dbraw/zinc/29/85/55/328298555.db2.gz OQPRNVLWMVLPKT-UHFFFAOYSA-N 0 0 291.354 3.124 50 30 CGEARN CC(C)(C)c1n[nH]cc1C=Cc1ccncc1C#N ZINC000569248645 322240669 /nfs/dbraw/zinc/24/06/69/322240669.db2.gz VEJHWNSPJYVOOS-PLNGDYQASA-N 0 0 252.321 3.144 50 30 CGEARN Cc1cc(/C=C\c2ccncc2C#N)ccc1-n1cncn1 ZINC000582561822 329111905 /nfs/dbraw/zinc/11/19/05/329111905.db2.gz DBQUDCFBGINQGE-RQOWECAXSA-N 0 0 287.326 3.013 50 30 CGEARN CC1(C)CCCN(C(=O)c2ccc3ncccc3c2)[C@H]1C#N ZINC000390835689 329529514 /nfs/dbraw/zinc/52/95/14/329529514.db2.gz UZTCYRHJQOIAFS-INIZCTEOSA-N 0 0 293.370 3.389 50 30 CGEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C ZINC000253497593 329963365 /nfs/dbraw/zinc/96/33/65/329963365.db2.gz VIKNJXKGJWUCNN-GTYQWKCWSA-N 0 0 298.426 3.493 50 30 biogenic,in-man CGEARN C=CCOc1cc(Cl)c(-c2ncc[nH]2)cc1OC ZINC000067725655 519007010 /nfs/dbraw/zinc/00/70/10/519007010.db2.gz MQXVOXCOLXINNK-UHFFFAOYSA-N 0 0 264.712 3.304 50 30 CGEARN COCCOc1ccccc1N[C@@H]1CCC[C@@H](C#N)C1 ZINC000193196750 521749221 /nfs/dbraw/zinc/74/92/21/521749221.db2.gz GJVHRWBBCWJGFX-ZIAGYGMSSA-N 0 0 274.364 3.206 50 30 CGEARN COc1ccc2[nH]c(SC[C@H](C#N)CCC#N)nc2c1 ZINC000069529149 525679012 /nfs/dbraw/zinc/67/90/12/525679012.db2.gz STEGAMASQMGUSF-JTQLQIEISA-N 0 0 286.360 3.107 50 30 CGEARN N#CC1(NC(=O)CCCc2c[nH]c3ccccc23)CCC1 ZINC000063477209 526433723 /nfs/dbraw/zinc/43/37/23/526433723.db2.gz PGZJMGNZARLAGP-UHFFFAOYSA-N 0 0 281.359 3.053 50 30 CGEARN C=CCCC(=O)N1CCO[C@H](CCCc2ccccc2)C1 ZINC000014974427 527070604 /nfs/dbraw/zinc/07/06/04/527070604.db2.gz SNXJVNQXXPDMMF-QGZVFWFLSA-N 0 0 287.403 3.203 50 30 CGEARN C#Cc1cccc(NC(=O)/C=C\c2ccc(C)o2)c1 ZINC000098003854 527443058 /nfs/dbraw/zinc/44/30/58/527443058.db2.gz OWRDJOSNBMICNH-KTKRTIGZSA-N 0 0 251.285 3.221 50 30 CGEARN C(=NNc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12 ZINC000004750473 527473089 /nfs/dbraw/zinc/47/30/89/527473089.db2.gz QKWVMNHEYIXJMJ-VCHYOVAHSA-N 0 0 275.315 3.490 50 30 CGEARN C=CC[C@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@H]1C ZINC000101195596 618149833 /nfs/dbraw/zinc/14/98/33/618149833.db2.gz VCULIYKURVBLCT-QLJPJBMISA-N 0 0 288.416 3.282 50 30 CGEARN CC[C@H](CC(=O)[C@H](C#N)c1nccn1C)c1ccccc1 ZINC000888099359 619260842 /nfs/dbraw/zinc/26/08/42/619260842.db2.gz JCMGQCKMVFGQBA-HIFRSBDPSA-N 0 0 281.359 3.180 50 30 CGEARN CCNC(=S)N=NCc1c(Cl)cccc1Cl ZINC000254303157 640907919 /nfs/dbraw/zinc/90/79/19/640907919.db2.gz GHENJUXVBSVUSE-UHFFFAOYSA-N 0 0 276.192 3.223 50 30 CGEARN O=C1c2ccccc2SC1=NNc1ccccc1 ZINC000254512447 640912901 /nfs/dbraw/zinc/91/29/01/640912901.db2.gz NOPWGTLQKBYWOI-UHFFFAOYSA-N 0 0 254.314 3.401 50 30 CGEARN CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)CC1=O ZINC000000287246 640921580 /nfs/dbraw/zinc/92/15/80/640921580.db2.gz ICCWKSUYEVPQRS-UHFFFAOYSA-N 0 0 277.408 3.485 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)NCc1ccnc(Br)c1 ZINC000585128751 799679081 /nfs/dbraw/zinc/67/90/81/799679081.db2.gz MRWSDZVGYIRKTK-SNVBAGLBSA-N 0 0 297.196 3.063 50 30 CGEARN C=CCN(Cc1ccc(OC)nc1)Cc1cccc(OC)c1 ZINC000952961051 800688309 /nfs/dbraw/zinc/68/83/09/800688309.db2.gz CTCBJUUMNHPNFJ-UHFFFAOYSA-N 0 0 298.386 3.287 50 30 CGEARN C#CCCCCC(=O)OCc1c(C)nn(C(F)F)c1C ZINC000584908537 928165731 /nfs/dbraw/zinc/16/57/31/928165731.db2.gz AYULAFSYSCIBSE-UHFFFAOYSA-N 0 0 284.306 3.132 50 30 CGEARN N#CCC[C@@H](C#N)Cn1ccc(-c2cccs2)n1 ZINC000096484749 230381012 /nfs/dbraw/zinc/38/10/12/230381012.db2.gz XJTXBHJADGMCNI-NSHDSACASA-N 0 0 256.334 3.055 50 30 CGEARN C[C@H]1CCCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000002630906 230367452 /nfs/dbraw/zinc/36/74/52/230367452.db2.gz KKLUVSYNDMSXMJ-NSHDSACASA-N 0 0 291.782 3.025 50 30 CGEARN COc1cc(/C=C\C(=O)c2ccc(C#N)cc2)cc(OC)c1 ZINC000096766324 185112496 /nfs/dbraw/zinc/11/24/96/185112496.db2.gz VDDUVHHIYGDZRJ-YVMONPNESA-N 0 0 293.322 3.472 50 30 CGEARN Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1 ZINC000004005989 344859498 /nfs/dbraw/zinc/85/94/98/344859498.db2.gz FLPXDADAPZIVTF-AWEZNQCLSA-N 0 0 254.358 3.487 50 30 CGEARN O=C1c2ccccc2SC[C@@]12O[C@H]2c1ccccc1 ZINC000032202155 344930604 /nfs/dbraw/zinc/93/06/04/344930604.db2.gz JPFYXLCKPJMWSF-JKSUJKDBSA-N 0 0 268.337 3.485 50 30 CGEARN CC(C)(O)C#C/C=C(/Sc1ccccc1)C(C)(C)O ZINC000033927513 344937466 /nfs/dbraw/zinc/93/74/66/344937466.db2.gz YXGQQPDKZQJSGP-SDNWHVSQSA-N 0 0 276.401 3.208 50 30 CGEARN Cc1cccc(Nc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)c1 ZINC000039931634 344960844 /nfs/dbraw/zinc/96/08/44/344960844.db2.gz CJQNLIQSZYMPTO-UHFFFAOYSA-N 0 0 292.298 3.366 50 30 CGEARN N#C[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000036458123 344943930 /nfs/dbraw/zinc/94/39/30/344943930.db2.gz OYNUPIUEKUPWOE-MRXNPFEDSA-N 0 0 280.327 3.048 50 30 CGEARN C#CCN(Cc1ccco1)C(=O)Nc1ccc(C)s1 ZINC000075412800 345507304 /nfs/dbraw/zinc/50/73/04/345507304.db2.gz DXHLOJTYCKGRCY-UHFFFAOYSA-N 0 0 274.345 3.317 50 30 CGEARN CCCC(=O)C1=C(N[C@@H](C)CC)CC(C)(C)CC1=O ZINC000102718308 345918086 /nfs/dbraw/zinc/91/80/86/345918086.db2.gz XJEQZRNKKWMALU-NSHDSACASA-N 0 0 265.397 3.387 50 30 CGEARN C#CCCCCC(=O)N(C)c1ncccc1Br ZINC000122759901 346006885 /nfs/dbraw/zinc/00/68/85/346006885.db2.gz GXAFELNIAQUNPB-UHFFFAOYSA-N 0 0 295.180 3.001 50 30 CGEARN CC(C)(C)OCc1noc(C2(C#N)CCCCC2)n1 ZINC000170615924 346195666 /nfs/dbraw/zinc/19/56/66/346195666.db2.gz MEULQUNWEKBMID-UHFFFAOYSA-N 0 0 263.341 3.110 50 30 CGEARN C=C(C)c1ncc(-c2ccc(N3CCCC3)nc2)cn1 ZINC000585133943 346724271 /nfs/dbraw/zinc/72/42/71/346724271.db2.gz DWWNHBAPEOPUEW-UHFFFAOYSA-N 0 0 266.348 3.172 50 30 CGEARN N#Cc1ccc(Br)cc1N1CCC(F)(F)C1 ZINC000169725876 283123265 /nfs/dbraw/zinc/12/32/65/283123265.db2.gz UDUJRQKMTRTCJF-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN CCc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 ZINC000000229990 368319919 /nfs/dbraw/zinc/31/99/19/368319919.db2.gz MYIASGVSUUETQY-CAPFRKAQSA-N 0 0 293.414 3.405 50 30 CGEARN COc1ccc(/C=N/c2ccc3c(c2)ncn3C)cc1OC ZINC000000237944 368321511 /nfs/dbraw/zinc/32/15/11/368321511.db2.gz VXMLETXWOXIBCY-VCHYOVAHSA-N 0 0 295.342 3.341 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(O)cc1 ZINC000000065914 368281953 /nfs/dbraw/zinc/28/19/53/368281953.db2.gz HGGZNLSNTSEYEO-OQLLNIDSSA-N 0 0 272.260 3.060 50 30 CGEARN Cc1nc(-c2ccccc2)sc1C(=O)/C=C/N(C)C ZINC000000109915 368291678 /nfs/dbraw/zinc/29/16/78/368291678.db2.gz DHWFFTPILWMKHY-MDZDMXLPSA-N 0 0 272.373 3.377 50 30 CGEARN FC(F)(F)c1cccc(N=NC2CCSCC2)n1 ZINC000000126960 368295536 /nfs/dbraw/zinc/29/55/36/368295536.db2.gz LHCQLFFFCVDFOU-UHFFFAOYSA-N 0 0 275.299 3.395 50 30 CGEARN Fc1ccccc1NC(=S)N/N=C/c1ccccc1 ZINC000000127912 368296271 /nfs/dbraw/zinc/29/62/71/368296271.db2.gz STMPJSHTHJLZSC-MHWRWJLKSA-N 0 0 273.336 3.146 50 30 CGEARN COC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000254532 368325642 /nfs/dbraw/zinc/32/56/42/368325642.db2.gz KGELAANLLIAOIX-MHWRWJLKSA-N 0 0 284.271 3.132 50 30 CGEARN C=C(C)[C@@H]1CCC(C)=C1CC/C(C)=N/NC(N)=S ZINC000000321810 368340789 /nfs/dbraw/zinc/34/07/89/368340789.db2.gz ISMFOFPPTYAXPU-JASJWYONSA-N 0 0 265.426 3.278 50 30 biogenic CGEARN N#CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000000319396 368340848 /nfs/dbraw/zinc/34/08/48/368340848.db2.gz LJOFZNXEFHRDHG-UHFFFAOYSA-N 0 0 291.763 3.239 50 30 CGEARN CSc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1 ZINC000000374897 368351953 /nfs/dbraw/zinc/35/19/53/368351953.db2.gz KFAILPSDBLGUTK-AWEZNQCLSA-N 0 0 286.356 3.364 50 30 CGEARN N#C[C@@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)cc1 ZINC000000419710 368362020 /nfs/dbraw/zinc/36/20/20/368362020.db2.gz RBJKOGASBNBNDI-GFCCVEGCSA-N 0 0 285.734 3.056 50 30 CGEARN CCc1c(C)sc(NC(=O)c2cc(C)on2)c1C#N ZINC000000426280 368363925 /nfs/dbraw/zinc/36/39/25/368363925.db2.gz JVBIQNDIMFHRHK-UHFFFAOYSA-N 0 0 275.333 3.039 50 30 CGEARN N#Cc1ccc(OCc2nc(-c3cccs3)no2)cc1 ZINC000001426579 368413627 /nfs/dbraw/zinc/41/36/27/368413627.db2.gz NHPGAJLLVWUPNN-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN N#Cc1ncc(C(F)(F)F)cc1Oc1cccnc1 ZINC000001391393 368410148 /nfs/dbraw/zinc/41/01/48/368410148.db2.gz ZCUNXRSBUIIKGC-UHFFFAOYSA-N 0 0 265.194 3.159 50 30 CGEARN Cc1ccc(C(=O)C[n+]2cccc3cccc([O-])c32)cc1 ZINC000001667439 368428497 /nfs/dbraw/zinc/42/84/97/368428497.db2.gz QJUHNLPIIVUYMJ-UHFFFAOYSA-O 0 0 278.331 3.024 50 30 CGEARN C=CCSc1nnc(NC2=NCCCCC2)s1 ZINC000002659645 368472257 /nfs/dbraw/zinc/47/22/57/368472257.db2.gz RDFWCFGHRLLEFH-UHFFFAOYSA-N 0 0 268.411 3.010 50 30 CGEARN CC(=O)C(=CNc1ccc(F)cc1)C(=O)Nc1ccccc1 ZINC000002380818 368453509 /nfs/dbraw/zinc/45/35/09/368453509.db2.gz PRSSVCGDQWJEQJ-WJDWOHSUSA-N 0 0 298.317 3.349 50 30 CGEARN CN1C(=O)N[C@@H](c2ccccc2)C2=C1CC(C)(C)CC2=O ZINC000002481367 368455570 /nfs/dbraw/zinc/45/55/70/368455570.db2.gz OCKCRXSQBDUDIT-HNNXBMFYSA-N 0 0 284.359 3.026 50 30 CGEARN N#CCCCC(=O)c1ccc(Br)cc1 ZINC000002567551 368464974 /nfs/dbraw/zinc/46/49/74/368464974.db2.gz YHGHWUIHGFVXGS-UHFFFAOYSA-N 0 0 252.111 3.326 50 30 CGEARN N#Cc1cccc(Cn2cnc(Cl)c2Cl)c1 ZINC000002574926 368466465 /nfs/dbraw/zinc/46/64/65/368466465.db2.gz CHMQEOQEGVDERO-UHFFFAOYSA-N 0 0 252.104 3.110 50 30 CGEARN C[C@@]1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl ZINC000003289814 368499994 /nfs/dbraw/zinc/49/99/94/368499994.db2.gz DXSSDSVZJUAMGC-LBPRGKRZSA-N 0 0 284.142 3.185 50 30 CGEARN Cc1cc2ccccn2c1/C=C/C(=O)C(F)(F)F ZINC000003193888 368496231 /nfs/dbraw/zinc/49/62/31/368496231.db2.gz ONRKSXNCMWHAGM-AATRIKPKSA-N 0 0 253.223 3.392 50 30 CGEARN CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cc1F ZINC000004038321 368528541 /nfs/dbraw/zinc/52/85/41/368528541.db2.gz MDNVOQROJRDHOJ-AATRIKPKSA-N 0 0 261.218 3.103 50 30 CGEARN COc1ccc(C(C)=O)cc1COc1ccc(C#N)cc1 ZINC000003414126 368506068 /nfs/dbraw/zinc/50/60/68/368506068.db2.gz WTZOQCAFTUBWDL-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1 ZINC000003456025 368507805 /nfs/dbraw/zinc/50/78/05/368507805.db2.gz FATHZUHUCXCZHM-JTQLQIEISA-N 0 0 287.265 3.487 50 30 CGEARN COc1ccccc1Nc1nnc(S[C@H](C)C#N)s1 ZINC000003494530 368510451 /nfs/dbraw/zinc/51/04/51/368510451.db2.gz VXOUFJINYMMQDC-MRVPVSSYSA-N 0 0 292.389 3.294 50 30 CGEARN CN(Cc1cccc(Cl)c1)C(=O)c1cccc(C#N)c1 ZINC000003504407 368510577 /nfs/dbraw/zinc/51/05/77/368510577.db2.gz QLLHZTBQEZCLKQ-UHFFFAOYSA-N 0 0 284.746 3.484 50 30 CGEARN CCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000003630767 368516786 /nfs/dbraw/zinc/51/67/86/368516786.db2.gz SQEGLLMNIBLLNQ-UHFFFAOYSA-N 0 0 264.087 3.449 50 30 CGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1C ZINC000004600186 368553054 /nfs/dbraw/zinc/55/30/54/368553054.db2.gz ONPRLIDWVASIEI-UHFFFAOYSA-N 0 0 294.354 3.163 50 30 CGEARN CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2 ZINC000004284549 368541047 /nfs/dbraw/zinc/54/10/47/368541047.db2.gz REHLIMHCZVPSPB-UHFFFAOYSA-N 0 0 251.376 3.497 50 30 CGEARN CN(C)/C=N/c1nnc(SCc2ccc(F)cc2)s1 ZINC000004401004 368546091 /nfs/dbraw/zinc/54/60/91/368546091.db2.gz VQYMHKOWJYGNJB-RIYZIHGNSA-N 0 0 296.396 3.191 50 30 CGEARN O=C1c2ccccc2[S@@](=O)/C1=C/c1ccccc1 ZINC000008647934 368573241 /nfs/dbraw/zinc/57/32/41/368573241.db2.gz NSTLWDGUCZVDED-MDNBWPLSSA-N 0 0 254.310 3.032 50 30 CGEARN COc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1F ZINC000011393991 368590242 /nfs/dbraw/zinc/59/02/42/368590242.db2.gz IWRKBUCUUFSBMX-UHFFFAOYSA-N 0 0 299.301 3.488 50 30 CGEARN Oc1ccc2ccccc2c1/C=N\C[C@H]1CCCO1 ZINC000012360334 368609347 /nfs/dbraw/zinc/60/93/47/368609347.db2.gz YDNZNCPBDSCZFD-GPLLRDDGSA-N 0 0 255.317 3.143 50 30 CGEARN N#Cc1cccc(NC(=O)/C=C/c2ccsc2)c1 ZINC000012621636 368623058 /nfs/dbraw/zinc/62/30/58/368623058.db2.gz ADBPJQXRGWFUHM-SNAWJCMRSA-N 0 0 254.314 3.272 50 30 CGEARN N#Cc1ccc(NC(=O)c2cc(F)ccc2F)cc1 ZINC000012784132 368626331 /nfs/dbraw/zinc/62/63/31/368626331.db2.gz IQWBIVHXVXPUOR-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN C=CCNC(=O)c1ccccc1SCc1cscn1 ZINC000012821639 368629765 /nfs/dbraw/zinc/62/97/65/368629765.db2.gz AZDLSFWFMGOVDG-UHFFFAOYSA-N 0 0 290.413 3.351 50 30 CGEARN CC/N=C1\S/C(=C\c2sccc2C)C(=O)N1CC ZINC000013122404 368643663 /nfs/dbraw/zinc/64/36/63/368643663.db2.gz CVEYKPVCEMYTOR-GSDNHOAWSA-N 0 0 280.418 3.369 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1O ZINC000013137329 368645473 /nfs/dbraw/zinc/64/54/73/368645473.db2.gz SZDRIPGSHVADCX-XBXARRHUSA-N 0 0 279.295 3.169 50 30 CGEARN COCCNC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000013543710 368655767 /nfs/dbraw/zinc/65/57/67/368655767.db2.gz 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3.048 50 30 CGEARN CC(C)COc1cccc(C(=O)N[C@](C)(C#N)C(C)C)c1 ZINC000058169327 369557010 /nfs/dbraw/zinc/55/70/10/369557010.db2.gz FXYPBGFPFQNSLH-QGZVFWFLSA-N 0 0 288.391 3.389 50 30 CGEARN COc1ccc(N(C)Cc2ccc(C#N)cc2)cc1OC ZINC000058305439 369563581 /nfs/dbraw/zinc/56/35/81/369563581.db2.gz TYJMNWUYIVSZDW-UHFFFAOYSA-N 0 0 282.343 3.212 50 30 CGEARN C=CCNC(=S)N1CCCc2cc(OC(F)F)ccc21 ZINC000063672192 369647347 /nfs/dbraw/zinc/64/73/47/369647347.db2.gz SXABJYOLGVXJFS-UHFFFAOYSA-N 0 0 298.358 3.101 50 30 CGEARN N#Cc1ccc(NCc2ccnc(N3CCCC3)c2)c(F)c1 ZINC000069493879 369762402 /nfs/dbraw/zinc/76/24/02/369762402.db2.gz YFTMIJHPZZWCJQ-UHFFFAOYSA-N 0 0 296.349 3.305 50 30 CGEARN Cc1cccc(N(CCC#N)C(=O)c2cccc(C)n2)c1 ZINC000069595659 369764757 /nfs/dbraw/zinc/76/47/57/369764757.db2.gz KGIYHAJEOQFCMN-UHFFFAOYSA-N 0 0 279.343 3.259 50 30 CGEARN CC(C)c1ccc(-c2noc(CN(C)C[C@H](C)C#N)n2)cc1 ZINC000071824950 369812289 /nfs/dbraw/zinc/81/22/89/369812289.db2.gz HQRSGQQXBIJCRJ-CYBMUJFWSA-N 0 0 298.390 3.451 50 30 CGEARN CC(C)(C)c1cnc(COC(=O)c2cccc(CC#N)c2)o1 ZINC000095396819 370182502 /nfs/dbraw/zinc/18/25/02/370182502.db2.gz OKXQWNVAFMCVOD-UHFFFAOYSA-N 0 0 298.342 3.395 50 30 CGEARN CC(C)[C@H](NCc1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000095415846 370185346 /nfs/dbraw/zinc/18/53/46/370185346.db2.gz CVGZMMANVLWVRL-HNNXBMFYSA-N 0 0 288.391 3.014 50 30 CGEARN O=C(/C=C\c1cccnc1)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000097257167 370236568 /nfs/dbraw/zinc/23/65/68/370236568.db2.gz QHZAZNROWUJBKC-UTCJRWHESA-N 0 0 293.282 3.367 50 30 CGEARN Cc1c(/C=C\C(=O)c2ccc(N(C)C)cc2)cc(C#N)n1C ZINC000098053740 370259888 /nfs/dbraw/zinc/25/98/88/370259888.db2.gz LDYPBWNGYCYYEW-YFHOEESVSA-N 0 0 293.370 3.167 50 30 CGEARN CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC ZINC000100304238 370275923 /nfs/dbraw/zinc/27/59/23/370275923.db2.gz ZCFWTKKNQLHEQX-ZROIWOOFSA-N 0 0 299.417 3.334 50 30 CGEARN O=C1c2ccccc2C(=O)C1c1cc(=O)c2ccccc2[nH]1 ZINC000100429138 370278991 /nfs/dbraw/zinc/27/89/91/370278991.db2.gz BZKVDDSMVWSAAM-UHFFFAOYSA-N 0 0 289.290 3.344 50 30 CGEARN C[C@@](O)(CNC(=O)[C@@]1(C)CC=CCC1)C(F)(F)F ZINC000328596801 374368484 /nfs/dbraw/zinc/36/84/84/374368484.db2.gz ACXPDHMIVMOQCI-WDEREUQCSA-N 0 0 265.275 3.003 50 30 CGEARN C=CC(=O)N[C@@H](C)c1ccc(OC)c(Cn2cccn2)c1 ZINC000328597418 374368853 /nfs/dbraw/zinc/36/88/53/374368853.db2.gz GYBPGGMUDKOBKC-LBPRGKRZSA-N 0 0 285.347 3.144 50 30 CGEARN CN(C(=O)[C@@H]1CSc2ccccc21)C1(C#N)CCCC1 ZINC000096006648 541992756 /nfs/dbraw/zinc/99/27/56/541992756.db2.gz NXHAUTCATMMJBV-CYBMUJFWSA-N 0 0 286.400 3.171 50 30 CGEARN N#CC1(C(=O)N2CCC(=Cc3ccccc3)CC2)CCC1 ZINC000098018708 541996303 /nfs/dbraw/zinc/99/63/03/541996303.db2.gz FXMRJGZDFHBQTN-UHFFFAOYSA-N 0 0 280.371 3.386 50 30 CGEARN CCOc1ncccc1-c1cc(C)c(C#N)c(C)n1 ZINC000215320292 376146287 /nfs/dbraw/zinc/14/62/87/376146287.db2.gz TUWTYOUZGGMMAC-UHFFFAOYSA-N 0 0 253.305 3.031 50 30 CGEARN CC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 ZINC000215570983 376149158 /nfs/dbraw/zinc/14/91/58/376149158.db2.gz GQXBWBKNOPCTNR-UHFFFAOYSA-N 0 0 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50 30 CGEARN NN=C(Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1 ZINC000254403272 377706039 /nfs/dbraw/zinc/70/60/39/377706039.db2.gz JNWVTGJZPSXEKW-UHFFFAOYSA-N 0 0 284.750 3.122 50 30 CGEARN COc1ccccc1C=NOCc1ccccc1C#N ZINC000254626764 377711601 /nfs/dbraw/zinc/71/16/01/377711601.db2.gz BLSAIKSDPPIAIG-UHFFFAOYSA-N 0 0 266.300 3.118 50 30 CGEARN N#Cc1cnccc1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000347447216 218240139 /nfs/dbraw/zinc/24/01/39/218240139.db2.gz PWURGHUPUKQIIS-DAFODLJHSA-N 0 0 251.245 3.032 50 30 CGEARN COc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1O ZINC000000276384 169595074 /nfs/dbraw/zinc/59/50/74/169595074.db2.gz DHFWFLDTWFNKQY-CAOOACKPSA-N 0 0 270.288 3.233 50 30 CGEARN CCOC(=O)c1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000000437331 169640223 /nfs/dbraw/zinc/64/02/23/169640223.db2.gz WLLWOAZYZURNDN-MDZDMXLPSA-N 0 0 285.299 3.265 50 30 CGEARN C=C(C)CN(C)c1ccc(-c2nc(C(C)C)no2)cn1 ZINC000039430750 184546980 /nfs/dbraw/zinc/54/69/80/184546980.db2.gz SPSLSGFKNHOQFH-UHFFFAOYSA-N 0 0 272.352 3.267 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C\C1=Cc2ccccc2OC1 ZINC000002131263 285015967 /nfs/dbraw/zinc/01/59/67/285015967.db2.gz QLINXRAKJDXUOL-IUXPMGMMSA-N 0 0 292.290 3.327 50 30 biogenic CGEARN CCc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1 ZINC000000471063 256865931 /nfs/dbraw/zinc/86/59/31/256865931.db2.gz KPUJUATVUKKZEU-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1CC1 ZINC000045603621 256870547 /nfs/dbraw/zinc/87/05/47/256870547.db2.gz XDBXFTLVAVMMRK-UHFFFAOYSA-N 0 0 255.770 3.326 50 30 CGEARN Cc1ccc([C@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])s1 ZINC000095414845 184972733 /nfs/dbraw/zinc/97/27/33/184972733.db2.gz CNMIEOJHCXHIRG-VIFPVBQESA-N 0 0 288.332 3.405 50 30 CGEARN C=CCN(C(=O)Nc1cccc2cccnc21)C1CC1 ZINC000095458802 184992095 /nfs/dbraw/zinc/99/20/95/184992095.db2.gz WYZGUVLOSQTCFS-UHFFFAOYSA-N 0 0 267.332 3.417 50 30 CGEARN Cc1cc(O)c(CN(CCC#N)Cc2cccnc2)cc1C ZINC000042910313 391987190 /nfs/dbraw/zinc/98/71/90/391987190.db2.gz VYTVEUKUDPSCOT-UHFFFAOYSA-N 0 0 295.386 3.320 50 30 CGEARN 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N#Cc1cccc(CN2CCN(c3ccccc3F)CC2)c1 ZINC000057369347 369536027 /nfs/dbraw/zinc/53/60/27/369536027.db2.gz FJXAVOVGBNUSGT-UHFFFAOYSA-N 0 0 295.361 3.020 50 30 CGEARN O=C(NCC#Cc1ccccc1)c1ccccc1Cl ZINC000057536201 369540801 /nfs/dbraw/zinc/54/08/01/369540801.db2.gz PMEPZWKJVMAOSO-UHFFFAOYSA-N 0 0 269.731 3.122 50 30 CGEARN N#Cc1cccc(C(=O)Nc2cc(-c3ccsc3)[nH]n2)c1 ZINC000058281920 369561907 /nfs/dbraw/zinc/56/19/07/369561907.db2.gz RWXURLQOSPMAEG-UHFFFAOYSA-N 0 0 294.339 3.262 50 30 CGEARN CN(C)C(=O)c1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000058427418 369568710 /nfs/dbraw/zinc/56/87/10/369568710.db2.gz WPILPXSMTAPKOM-UHFFFAOYSA-N 0 0 284.290 3.191 50 30 CGEARN CN(CC#N)C(=O)c1cc2c(s1)-c1ccccc1CC2 ZINC000060294623 369585649 /nfs/dbraw/zinc/58/56/49/369585649.db2.gz WSECNDFVKHLFBX-UHFFFAOYSA-N 0 0 282.368 3.109 50 30 CGEARN C=C(C)[C@@H]1CC=C(CN(C)Cc2noc(C)n2)CC1 ZINC000065432966 369675499 /nfs/dbraw/zinc/67/54/99/369675499.db2.gz OOBOUTBGBFEPRX-CQSZACIVSA-N 0 0 261.369 3.112 50 30 CGEARN C[C@@H](C#N)Sc1nnc(Cc2c(F)cccc2Cl)o1 ZINC000066257785 369691123 /nfs/dbraw/zinc/69/11/23/369691123.db2.gz BKMCRCJXHMKDCE-ZETCQYMHSA-N 0 0 297.742 3.457 50 30 CGEARN COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OC ZINC000067678348 369724195 /nfs/dbraw/zinc/72/41/95/369724195.db2.gz JXOGLOCJGGPYDS-UHFFFAOYSA-N 0 0 297.358 3.343 50 30 CGEARN C=CC[C@@H]1[C@H]2C[C@@H](OCCO)C(COC=C)=C2CC1(C)C ZINC000071786064 369811494 /nfs/dbraw/zinc/81/14/94/369811494.db2.gz SKASBOLIRDNDOS-IAOVAPTHSA-N 0 0 292.419 3.463 50 30 CGEARN CCn1nc(C)c(/C=C/C(=O)c2cccc(O)c2)c1C ZINC000071785184 369811595 /nfs/dbraw/zinc/81/15/95/369811595.db2.gz YUVSWLBNMXXTCW-CMDGGOBGSA-N 0 0 270.332 3.122 50 30 CGEARN C=CCNC(=O)N[C@@H](CC)c1nc(C(F)(F)F)cs1 ZINC000073428903 369859333 /nfs/dbraw/zinc/85/93/33/369859333.db2.gz KUQLIZBCNPNSNI-ZETCQYMHSA-N 0 0 293.314 3.098 50 30 CGEARN CC1(C)CC(=O)/C(=C\c2ccc(C=O)s2)C(C)(C)N1 ZINC000074934078 369891787 /nfs/dbraw/zinc/89/17/87/369891787.db2.gz JDNAZSVGVVSLGN-KPKJPENVSA-N 0 0 277.389 3.064 50 30 CGEARN N#Cc1cccc(CNC(=O)N2CCC[C@@H]3CCC[C@@H]32)c1 ZINC000076085506 369929092 /nfs/dbraw/zinc/92/90/92/369929092.db2.gz IMAIUUMKXWNEDS-HOTGVXAUSA-N 0 0 283.375 3.032 50 30 CGEARN COC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F ZINC000085210115 370016542 /nfs/dbraw/zinc/01/65/42/370016542.db2.gz TYSGYDVUKPGRDD-UHFFFAOYSA-N 0 0 255.248 3.151 50 30 CGEARN C=CCCOC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O ZINC000095408923 370184407 /nfs/dbraw/zinc/18/44/07/370184407.db2.gz LVAOBCNWQWTJTB-UHFFFAOYSA-N 0 0 283.327 3.083 50 30 CGEARN Cc1c(CNc2ccc(C(F)(F)F)c(C#N)c2)cnn1C ZINC000097145349 370230256 /nfs/dbraw/zinc/23/02/56/370230256.db2.gz ZUMUNDSQQBVBRL-UHFFFAOYSA-N 0 0 294.280 3.231 50 30 CGEARN C#C[C@@H](Cc1ccccc1)OC(=O)c1cc(F)ccc1F ZINC000095444245 370194014 /nfs/dbraw/zinc/19/40/14/370194014.db2.gz UAXAPMNQTLTLCJ-AWEZNQCLSA-N 0 0 286.277 3.366 50 30 CGEARN Cc1nn(C)cc1C=C1SC(=O)N=C1Nc1ccccc1 ZINC000095477612 370200088 /nfs/dbraw/zinc/20/00/88/370200088.db2.gz AUMCELHQYABSFW-MDWZMJQESA-N 0 0 298.371 3.460 50 30 CGEARN Fc1c(F)c(F)c(OC(F)(F)F)c(F)c1F ZINC000097947791 370258738 /nfs/dbraw/zinc/25/87/38/370258738.db2.gz NOPMTKGVVHUQTC-UHFFFAOYSA-N 0 0 252.060 3.281 50 30 CGEARN CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000098050586 370260609 /nfs/dbraw/zinc/26/06/09/370260609.db2.gz MGRVMTGNRVNIEL-UHFFFAOYSA-N 0 0 279.380 3.117 50 30 CGEARN C[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000100021553 370270676 /nfs/dbraw/zinc/27/06/76/370270676.db2.gz GFYXFRCVQSKSDO-HNNXBMFYSA-N 0 0 253.345 3.276 50 30 CGEARN COc1ccc(CC/N=C\c2cccc(O)c2)cc1OC ZINC000100308739 370275701 /nfs/dbraw/zinc/27/57/01/370275701.db2.gz NKUBVYXAJRLSOH-PDGQHHTCSA-N 0 0 285.343 3.071 50 30 CGEARN COc1ccc(O)c(/C=N/c2ccccc2C#N)c1 ZINC000100324949 370275856 /nfs/dbraw/zinc/27/58/56/370275856.db2.gz HJFUDBRMWQQGRP-LICLKQGHSA-N 0 0 252.273 3.023 50 30 CGEARN CCOC(=O)C(Cl)=NNc1ccccc1C(F)(F)F ZINC000100415372 370278204 /nfs/dbraw/zinc/27/82/04/370278204.db2.gz KOTWSMZTIFTQHU-MFOYZWKCSA-N 0 0 294.660 3.233 50 30 CGEARN O/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000100674603 370281533 /nfs/dbraw/zinc/28/15/33/370281533.db2.gz JWZDVHOHVLYPHU-NXVVXOECSA-N 0 0 261.321 3.216 50 30 CGEARN CCCC(=O)C1=C(NC)C[C@@H](C[C@@H](C)SCC)CC1=O ZINC000100691701 370281909 /nfs/dbraw/zinc/28/19/09/370281909.db2.gz CSYWDCDNVHCZKY-VXGBXAGGSA-N 0 0 297.464 3.340 50 30 CGEARN C[C@H]1CCC[C@](C#N)(NC(=O)Cc2ccccc2Cl)C1 ZINC000116814387 370570106 /nfs/dbraw/zinc/57/01/06/370570106.db2.gz MKXMAYAEGLJBKB-LRDDRELGSA-N 0 0 290.794 3.471 50 30 CGEARN Cc1cc(C#N)ccc1C(=O)NCCC1=CCCCC1 ZINC000159729538 372174314 /nfs/dbraw/zinc/17/43/14/372174314.db2.gz PYDTYTGYHXMIAK-UHFFFAOYSA-N 0 0 268.360 3.487 50 30 CGEARN CC(C)COc1cc(Br)ccc1C#N ZINC000165997206 372561885 /nfs/dbraw/zinc/56/18/85/372561885.db2.gz ITRUBIJUYWTFFW-UHFFFAOYSA-N 0 0 254.127 3.356 50 30 CGEARN C=CC(=O)N[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C ZINC000328597283 374368024 /nfs/dbraw/zinc/36/80/24/374368024.db2.gz GOJIRHDODMJPLK-ZETCQYMHSA-N 0 0 275.274 3.266 50 30 CGEARN C=CC(=O)N[C@H](C)c1c(C)nn(CC(F)(F)F)c1C ZINC000328597282 374368392 /nfs/dbraw/zinc/36/83/92/374368392.db2.gz GOJIRHDODMJPLK-SSDOTTSWSA-N 0 0 275.274 3.266 50 30 CGEARN C=CC(=O)NCc1c(OC)cccc1OC(F)(F)F ZINC000328597978 374368505 /nfs/dbraw/zinc/36/85/05/374368505.db2.gz JVKWOXLTXFSHOS-UHFFFAOYSA-N 0 0 275.226 3.236 50 30 CGEARN C[C@@H](NC(=O)c1cccc(O)c1O)c1cccc(C#N)c1 ZINC000328600135 374368655 /nfs/dbraw/zinc/36/86/55/374368655.db2.gz VTMUIFOZCWIXDF-SNVBAGLBSA-N 0 0 282.299 3.035 50 30 CGEARN C=C(Cl)CN(C)Cc1csc([C@@H](C)OC)n1 ZINC000084667568 541935552 /nfs/dbraw/zinc/93/55/52/541935552.db2.gz BUPFZRWXVKBYFC-SECBINFHSA-N 0 0 260.790 3.035 50 30 CGEARN C=CCNC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 ZINC000092760144 541978163 /nfs/dbraw/zinc/97/81/63/541978163.db2.gz MKIGQLDYZWFDAU-NVXWUHKLSA-N 0 0 270.376 3.283 50 30 CGEARN CN(C(=O)[C@H]1CSc2ccccc21)C1(C#N)CCCC1 ZINC000096006649 541992283 /nfs/dbraw/zinc/99/22/83/541992283.db2.gz NXHAUTCATMMJBV-ZDUSSCGKSA-N 0 0 286.400 3.171 50 30 CGEARN CC(C)n1c(N)nnc1S[C@@H](C)c1cccc(C#N)c1 ZINC000225450555 376309357 /nfs/dbraw/zinc/30/93/57/376309357.db2.gz HMGREICOUUAEAJ-JTQLQIEISA-N 0 0 287.392 3.166 50 30 CGEARN N#Cc1nccnc1Sc1nc(-c2ccccc2)co1 ZINC000225518676 376314829 /nfs/dbraw/zinc/31/48/29/376314829.db2.gz VIYDDMFVUQFOGA-UHFFFAOYSA-N 0 0 280.312 3.154 50 30 CGEARN COC(=O)c1cc(C#N)c(C(F)F)cc1Br ZINC000263623137 190070440 /nfs/dbraw/zinc/07/04/40/190070440.db2.gz DZDHPPYVMGKIQA-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN COC(=O)c1cc(Br)cc(C#N)c1C(F)F ZINC000263623571 190070518 /nfs/dbraw/zinc/07/05/18/190070518.db2.gz IPIGVSQDRDRXSA-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN COC(=O)c1c(Br)cc(C#N)cc1C(F)F ZINC000263624279 190071105 /nfs/dbraw/zinc/07/11/05/190071105.db2.gz OXWGGFOMZMRNSK-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN COc1cc(C=Nc2ccc(O)cc2)ccc1OC(C)=O ZINC000252460181 377623282 /nfs/dbraw/zinc/62/32/82/377623282.db2.gz CHSRSTHYVUCKIX-UHFFFAOYSA-N 0 0 285.299 3.077 50 30 CGEARN COc1ccc(N=C(C)c2nc3cccnc3[nH]2)cc1 ZINC000252633305 377644773 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O=C1c2ccccc2C(=O)C1=Cc1nc2ccccc2[nH]1 ZINC000013233983 285019310 /nfs/dbraw/zinc/01/93/10/285019310.db2.gz ZZNNHGHVHNHXMP-UHFFFAOYSA-N 0 0 274.279 3.026 50 30 CGEARN Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1 ZINC000004661243 256843571 /nfs/dbraw/zinc/84/35/71/256843571.db2.gz YIFJWCDGBXZEOU-UHFFFAOYSA-N 0 0 255.346 3.304 50 30 CGEARN C[C@H](C1CC1)N(CCC#N)C(=O)CCc1ccsc1 ZINC000069587407 256878036 /nfs/dbraw/zinc/87/80/36/256878036.db2.gz XDKRRAXQKZFZCR-GFCCVEGCSA-N 0 0 276.405 3.221 50 30 CGEARN C[C@@H](NCC#N)[C@H](C)c1ccccc1C(F)(F)F ZINC000185809505 533342501 /nfs/dbraw/zinc/34/25/01/533342501.db2.gz ADPRRPQBNVHICM-VHSXEESVSA-N 0 0 256.271 3.311 50 30 CGEARN C[C@@H](Oc1ccc(C(=O)NCC#N)cc1)c1ccccc1 ZINC000191803951 130307180 /nfs/dbraw/zinc/30/71/80/130307180.db2.gz GUPQAXUITFVJFK-CYBMUJFWSA-N 0 0 280.327 3.080 50 30 CGEARN C=CCNC(=O)COc1ccc(Oc2ccccc2)cc1 ZINC000003414595 391917038 /nfs/dbraw/zinc/91/70/38/391917038.db2.gz YHLBSJXTOKNKAR-UHFFFAOYSA-N 0 0 283.327 3.160 50 30 CGEARN CC(C)c1nc(C#N)c(N=NCc2ccccc2[N+](=O)[O-])o1 ZINC000015230886 391932937 /nfs/dbraw/zinc/93/29/37/391932937.db2.gz XGOKIVBQMDCLRY-LZYBPNLTSA-N 0 0 299.290 3.024 50 30 CGEARN N#Cc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000015518683 391933129 /nfs/dbraw/zinc/93/31/29/391933129.db2.gz ALKYQNXMBOFWRU-ZBFHGGJFSA-N 0 0 268.360 3.353 50 30 CGEARN C=CCn1cc(CN2CC[C@@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037211 392095601 /nfs/dbraw/zinc/09/56/01/392095601.db2.gz KHMWQGUTZTYYHP-GOSISDBHSA-N 0 0 297.402 3.333 50 30 CGEARN C=C(C)COC(=O)Cc1nc(-c2cccs2)oc1C ZINC000061387470 392127508 /nfs/dbraw/zinc/12/75/08/392127508.db2.gz AWQWTOSNFYVHDG-UHFFFAOYSA-N 0 0 277.345 3.373 50 30 CGEARN C[C@@H](C#N)CNC(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000071915491 392192951 /nfs/dbraw/zinc/19/29/51/392192951.db2.gz LITCMVXKLSAJLE-QWRGUYRKSA-N 0 0 298.308 3.160 50 30 CGEARN N#Cc1cc(C(F)(F)F)ccc1I ZINC000077024664 392217373 /nfs/dbraw/zinc/21/73/73/392217373.db2.gz KSPKCPNOVAIBEE-UHFFFAOYSA-N 0 0 297.017 3.182 50 30 CGEARN C=CCCC(=O)N1CCC(Oc2ncccc2Cl)CC1 ZINC000096096865 392245283 /nfs/dbraw/zinc/24/52/83/392245283.db2.gz HQCFESQIWHLJOA-UHFFFAOYSA-N 0 0 294.782 3.071 50 30 CGEARN CC[C@H](C#N)NC(=O)/C=C\c1cccc2ccccc12 ZINC000096315824 392247916 /nfs/dbraw/zinc/24/79/16/392247916.db2.gz YHEUUFBVJGXTDN-JQPIKURYSA-N 0 0 264.328 3.271 50 30 CGEARN O=C(/C=C\c1ccc(O)cc1)c1ccc2c(c1)CCC(=O)N2 ZINC000096307357 392248215 /nfs/dbraw/zinc/24/82/15/392248215.db2.gz WZAZIBJKMNOFEL-OQFOIZHKSA-N 0 0 293.322 3.173 50 30 CGEARN N#CCCCSc1n[nH]c(C=Cc2cccs2)n1 ZINC000096940058 392258868 /nfs/dbraw/zinc/25/88/68/392258868.db2.gz WQERSYDXMYMDNC-WAYWQWQTSA-N 0 0 276.390 3.432 50 30 CGEARN C[C@H](NC(=O)CN[C@@H]1CCC[C@H]1C#N)c1cccs1 ZINC000328593484 392676561 /nfs/dbraw/zinc/67/65/61/392676561.db2.gz ATTZSHHGFOXELW-SDDRHHMPSA-N 0 0 277.393 3.047 50 30 CGEARN N#Cc1cnccc1/C=C/c1nccn1-c1ccccc1 ZINC000349108603 393137898 /nfs/dbraw/zinc/13/78/98/393137898.db2.gz LTLMTLLAZIFNCC-VOTSOKGWSA-N 0 0 272.311 3.309 50 30 CGEARN 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CSC(N)=NC(=S)Nc1cc(Cl)ccc1C ZINC000004376377 169962655 /nfs/dbraw/zinc/96/26/55/169962655.db2.gz QADHMDMCQUMGEO-UHFFFAOYSA-N 0 0 273.814 3.023 50 30 CGEARN CC1=NN([C@H](C#N)c2ccc(N(C)C)cc2)C(C)(C)C1 ZINC000004709301 170003029 /nfs/dbraw/zinc/00/30/29/170003029.db2.gz HHCHDTVHWLESFJ-OAHLLOKOSA-N 0 0 270.380 3.177 50 30 CGEARN C[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1 ZINC000004846975 170029595 /nfs/dbraw/zinc/02/95/95/170029595.db2.gz PJXIDIIPUJJDGF-CYBMUJFWSA-N 0 0 286.375 3.022 50 30 CGEARN CC(=Cc1ccc(C)o1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000005123843 170068202 /nfs/dbraw/zinc/06/82/02/170068202.db2.gz UCACRQYJGMJGQP-CSKARUKUSA-N 0 0 271.316 3.179 50 30 CGEARN CN(Cc1ccccc1Cl)C(=O)c1ccc(C#N)cc1 ZINC000005458629 170101222 /nfs/dbraw/zinc/10/12/22/170101222.db2.gz DDOYGYKNVPWWSC-UHFFFAOYSA-N 0 0 284.746 3.484 50 30 CGEARN COC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000005526232 170108314 /nfs/dbraw/zinc/10/83/14/170108314.db2.gz NDDUMFPYRZDPBD-UHFFFAOYSA-N 0 0 250.323 3.067 50 30 CGEARN 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C=CCOc1ccc(C(=O)NCc2cccs2)cc1 ZINC000006697373 170226883 /nfs/dbraw/zinc/22/68/83/170226883.db2.gz MOYPZZLIXOUUQR-UHFFFAOYSA-N 0 0 273.357 3.243 50 30 CGEARN CCc1ccc(OC(=O)c2cccc(C#N)c2)cc1 ZINC000007349675 170278852 /nfs/dbraw/zinc/27/88/52/170278852.db2.gz LGCFSDFMFMKQBC-UHFFFAOYSA-N 0 0 251.285 3.340 50 30 CGEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1 ZINC000007380666 170281321 /nfs/dbraw/zinc/28/13/21/170281321.db2.gz XBLOZOMQWBPUFD-CQSZACIVSA-N 0 0 293.370 3.017 50 30 CGEARN N#Cc1ccsc1NC(=O)CSC1CCCC1 ZINC000007655775 170296017 /nfs/dbraw/zinc/29/60/17/170296017.db2.gz JOXNZNILRCBBQM-UHFFFAOYSA-N 0 0 266.391 3.234 50 30 CGEARN N#Cc1ccc(OC(=O)c2cc(F)cc(F)c2)cc1 ZINC000007658161 170296573 /nfs/dbraw/zinc/29/65/73/170296573.db2.gz YPIXEHUXBVIFQB-UHFFFAOYSA-N 0 0 259.211 3.056 50 30 CGEARN N#Cc1ccsc1NC(=O)c1cccc(OC(F)F)c1 ZINC000007796850 170303649 /nfs/dbraw/zinc/30/36/49/170303649.db2.gz SJBXDFLZUUAWSC-UHFFFAOYSA-N 0 0 294.282 3.473 50 30 CGEARN N#CCc1ccc(NC(=O)CSC2CCCC2)cc1 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/nfs/dbraw/zinc/60/01/12/172600112.db2.gz FGOBFYNYMJHQLQ-CQSZACIVSA-N 0 0 279.767 3.147 50 30 CGEARN CC[C@](C)(C#N)NC(=O)c1ccc(Br)cc1F ZINC000040357337 174245966 /nfs/dbraw/zinc/24/59/66/174245966.db2.gz BJJCIUHWNIUAIT-GFCCVEGCSA-N 0 0 299.143 3.010 50 30 CGEARN Cc1ccc([C@H](C)NC(=O)Nc2cccc(C#N)c2)o1 ZINC000040526270 174314018 /nfs/dbraw/zinc/31/40/18/174314018.db2.gz WORREEDPHCQJBE-NSHDSACASA-N 0 0 269.304 3.342 50 30 CGEARN Cc1ccc(CNC(=O)Nc2cccc(OCC#N)c2)cc1 ZINC000040541313 174322457 /nfs/dbraw/zinc/32/24/57/174322457.db2.gz XMUSZNWOGUELRO-UHFFFAOYSA-N 0 0 295.342 3.219 50 30 CGEARN CCN(C(=O)C1CCC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000071868113 176282560 /nfs/dbraw/zinc/28/25/60/176282560.db2.gz FKPBVLHXZVUMBJ-LBPRGKRZSA-N 0 0 256.349 3.268 50 30 CGEARN CC(C)[C@@H](CCO)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000076061329 176894936 /nfs/dbraw/zinc/89/49/36/176894936.db2.gz UAATXVDUBWBDHG-CYBMUJFWSA-N 0 0 286.297 3.396 50 30 CGEARN N#CC1(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)CCCC1 ZINC000076918517 177132843 /nfs/dbraw/zinc/13/28/43/177132843.db2.gz NJFMZADGLHYSMX-UONOGXRCSA-N 0 0 288.778 3.396 50 30 CGEARN N#Cc1ccc(NCCCOC[C@H]2CCOC2)cc1Cl ZINC000077229498 177236904 /nfs/dbraw/zinc/23/69/04/177236904.db2.gz IARDTHZTXUMERR-GFCCVEGCSA-N 0 0 294.782 3.067 50 30 CGEARN C[C@](O)(CNc1ccc(C#N)cc1F)c1ccsc1 ZINC000077236564 177236905 /nfs/dbraw/zinc/23/69/05/177236905.db2.gz JAJSQTMQRSTQFG-AWEZNQCLSA-N 0 0 276.336 3.078 50 30 CGEARN N#C[C@@]1(C(=O)Nc2ccc3c(c2)COC3)CC12CCCC2 ZINC000333510006 228202489 /nfs/dbraw/zinc/20/24/89/228202489.db2.gz FAMUSADBPXRJML-QGZVFWFLSA-N 0 0 282.343 3.129 50 30 CGEARN O=C1/C(=C\c2ccc(Br)cc2)N2CCC1CC2 ZINC000039281606 260171996 /nfs/dbraw/zinc/17/19/96/260171996.db2.gz ZDULBWQBNDMHBA-UKTHLTGXSA-N 0 0 292.176 3.085 50 30 CGEARN C=CCN1C(=O)c2ccccc2NC12CCCCC2 ZINC000024098989 275745003 /nfs/dbraw/zinc/74/50/03/275745003.db2.gz HELLFTSGISTUAH-UHFFFAOYSA-N 0 0 256.349 3.401 50 30 CGEARN CCc1nn2c(ncc(C#N)c2N)c1-c1ccc(Cl)cc1 ZINC000009287618 276700793 /nfs/dbraw/zinc/70/07/93/276700793.db2.gz JQISUHBHYCCDRU-UHFFFAOYSA-N 0 0 297.749 3.066 50 30 CGEARN COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC ZINC000000366822 277399227 /nfs/dbraw/zinc/39/92/27/277399227.db2.gz KNEFUOWBXSWAJV-UKTHLTGXSA-N 0 0 296.322 3.363 50 30 CGEARN COc1cccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1 ZINC000026461486 278007096 /nfs/dbraw/zinc/00/70/96/278007096.db2.gz FBCZGQVRFBQQAN-DHDCSXOGSA-N 0 0 282.295 3.325 50 30 CGEARN CCC[C@@H]1CCCN(c2nnc(C)c(C)c2C#N)CC1 ZINC000057856387 278882527 /nfs/dbraw/zinc/88/25/27/278882527.db2.gz ZSTJVLBPMMTSAD-CQSZACIVSA-N 0 0 272.396 3.372 50 30 CGEARN Cc1c(C#N)c(=O)oc2c(Cl)cc(Cl)cc12 ZINC000000058017 280200968 /nfs/dbraw/zinc/20/09/68/280200968.db2.gz PCFNJZOBKIHBBA-UHFFFAOYSA-N 0 0 254.072 3.280 50 30 CGEARN O=C1CCCC(Nc2ccc([N+](=O)[O-])cc2)=C1Cl ZINC000005224127 280250036 /nfs/dbraw/zinc/25/00/36/280250036.db2.gz QKECZVKFNFHGST-UHFFFAOYSA-N 0 0 266.684 3.210 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000004143848 280891168 /nfs/dbraw/zinc/89/11/68/280891168.db2.gz FJYGUTNPFJHHIN-GFCCVEGCSA-N 0 0 287.334 3.072 50 30 CGEARN C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccco2)N[C@@H]1c1ccco1 ZINC000006556270 290290695 /nfs/dbraw/zinc/29/06/95/290290695.db2.gz GFLSUBVTMBCASH-LMHVJCSRSA-N 0 0 274.320 3.361 50 30 CGEARN N#Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000005557324 294902695 /nfs/dbraw/zinc/90/26/95/294902695.db2.gz SNLXDVVGWXQXAV-UHFFFAOYSA-N 0 0 280.371 3.257 50 30 CGEARN COc1ccc(Br)cc1[C@@H]1CCCN1CC#N ZINC000069373008 295077067 /nfs/dbraw/zinc/07/70/67/295077067.db2.gz IESDWVXBGYTBFD-LBPRGKRZSA-N 0 0 295.180 3.118 50 30 CGEARN Cc1cnc([C@@]2(C#N)Cc3ccccc3N3CCC[C@H]32)s1 ZINC000229966943 302369173 /nfs/dbraw/zinc/36/91/73/302369173.db2.gz JSRDWTGKRFEYHM-DOTOQJQBSA-N 0 0 295.411 3.438 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)cc1 ZINC000012585877 327887620 /nfs/dbraw/zinc/88/76/20/327887620.db2.gz LECSYVRLTUKEFC-INIZCTEOSA-N 0 0 280.327 3.145 50 30 CGEARN C#Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000032796848 327943015 /nfs/dbraw/zinc/94/30/15/327943015.db2.gz BCQVPTCLSZEDRF-UHFFFAOYSA-N 0 0 281.271 3.220 50 30 CGEARN COc1ccc(/C=C\c2ccncc2C#N)cc1[N+](=O)[O-] ZINC000572906580 322360663 /nfs/dbraw/zinc/36/06/63/322360663.db2.gz SRBYOVKTWCPZBM-RQOWECAXSA-N 0 0 281.271 3.040 50 30 CGEARN CC[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1 ZINC000069352000 521919383 /nfs/dbraw/zinc/91/93/83/521919383.db2.gz TUVQDIPGFWCODB-BXKDBHETSA-N 0 0 295.180 3.176 50 30 CGEARN COc1ccc(/C=C/c2ccc(C#N)cn2)cc1[N+](=O)[O-] ZINC000171752947 523406814 /nfs/dbraw/zinc/40/68/14/523406814.db2.gz IPJUWYQRJISZCI-GORDUTHDSA-N 0 0 281.271 3.040 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)c1cc(C2CC2)nc2ccccc21 ZINC000067678028 525919420 /nfs/dbraw/zinc/91/94/20/525919420.db2.gz JXFBSZKIDVULNI-GFCCVEGCSA-N 0 0 293.370 3.344 50 30 CGEARN N#CCN(C(=O)c1cc2cc(Cl)ccc2o1)C1CC1 ZINC000049426144 526469450 /nfs/dbraw/zinc/46/94/50/526469450.db2.gz SVNXMKRFUDWFCK-UHFFFAOYSA-N 0 0 274.707 3.214 50 30 CGEARN C#CCNC(=O)N[C@H](c1cccs1)c1ccc(CC)cc1 ZINC000012972438 527014405 /nfs/dbraw/zinc/01/44/05/527014405.db2.gz JEEKFBDCUCNZHC-INIZCTEOSA-N 0 0 298.411 3.332 50 30 CGEARN C=CCCC(=O)Nc1ccc(C(C)=O)c(Cl)c1 ZINC000096501738 527078232 /nfs/dbraw/zinc/07/82/32/527078232.db2.gz QNECWRGQLJICFR-UHFFFAOYSA-N 0 0 251.713 3.447 50 30 CGEARN CC(C)N1CCC[C@@H](Sc2ccc(C#N)cc2)C1=O ZINC000098018372 529019316 /nfs/dbraw/zinc/01/93/16/529019316.db2.gz LUMBCVJSGFTMKM-CQSZACIVSA-N 0 0 274.389 3.050 50 30 CGEARN CC(C)(CNC(=O)CC#N)c1ccc(C(F)(F)F)cc1 ZINC000191739810 535096403 /nfs/dbraw/zinc/09/64/03/535096403.db2.gz XYJKEZUSCQHHNN-UHFFFAOYSA-N 0 0 284.281 3.013 50 30 CGEARN C#Cc1cccc(NC(=O)N(C)Cc2ccc(O)cc2)c1 ZINC000048312538 570412536 /nfs/dbraw/zinc/41/25/36/570412536.db2.gz YKNUPCWWCMCFCT-UHFFFAOYSA-N 0 0 280.327 3.037 50 30 CGEARN CSC1=CC(=CNC2CCCCC2)C(=O)S1 ZINC000100287544 617749529 /nfs/dbraw/zinc/74/95/29/617749529.db2.gz WHBVEOAUNXHCHZ-HJWRWDBZSA-N 0 0 255.408 3.270 50 30 CGEARN Cc1ccc(N=NC(=NNc2ccc(C)cc2)C(N)=O)cc1 ZINC000100291434 617752374 /nfs/dbraw/zinc/75/23/74/617752374.db2.gz XTFUEKUMXCCHTR-WMPBZCDFSA-N 0 0 295.346 3.298 50 30 CGEARN C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000113104178 618719130 /nfs/dbraw/zinc/71/91/30/618719130.db2.gz AEGKUBDVZDDCEV-DTQAZKPQSA-N 0 0 289.356 3.125 50 30 CGEARN C[Si](C)(C)C#CCCCOC(=O)CC[C@@H]1CCOC1 ZINC000888099878 619260433 /nfs/dbraw/zinc/26/04/33/619260433.db2.gz ZVTMALPMZMTWBW-CQSZACIVSA-N 0 0 282.456 3.007 50 30 CGEARN N#Cc1csc(/C=C/C(=O)c2cncc(F)c2)c1 ZINC000078998987 640363485 /nfs/dbraw/zinc/36/34/85/640363485.db2.gz DYWBMAZDFIWRSQ-OWOJBTEDSA-N 0 0 258.277 3.050 50 30 CGEARN C[C@@H]1CCC(=CC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)C1 ZINC000084686519 640610110 /nfs/dbraw/zinc/61/01/10/640610110.db2.gz WEUOQMVWFIXGRO-YBUYXDSISA-N 0 0 279.343 3.486 50 30 CGEARN O=[N+]([O-])c1ccc(C=NN=c2ccc3ccccc3[nH]2)o1 ZINC000254368066 640909408 /nfs/dbraw/zinc/90/94/08/640909408.db2.gz YMAWRGRFOMALBY-UHFFFAOYSA-N 0 0 282.259 3.182 50 30 CGEARN Cc1cccc(CON=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000254737789 640913305 /nfs/dbraw/zinc/91/33/05/640913305.db2.gz PYPJMVXESPFDPF-UHFFFAOYSA-N 0 0 270.288 3.454 50 30 CGEARN COc1ccc(NN=C2Sc3ccccc3C2=O)cc1 ZINC000254854726 640916080 /nfs/dbraw/zinc/91/60/80/640916080.db2.gz QQZHZSRDMVHDJO-UHFFFAOYSA-N 0 0 284.340 3.409 50 30 CGEARN Cc1ccc([C@@H](O)CNc2nc(C)c(C)cc2C#N)cc1 ZINC000826767283 800477155 /nfs/dbraw/zinc/47/71/55/800477155.db2.gz MYFOUFXHGGICJC-INIZCTEOSA-N 0 0 281.359 3.024 50 30 CGEARN C#CCCC1(CCC(=O)N2Cc3ccccc3[C@H]2C)N=N1 ZINC000952881625 800687594 /nfs/dbraw/zinc/68/75/94/800687594.db2.gz PAPMVQHZXUIXEI-CYBMUJFWSA-N 0 0 281.359 3.446 50 30 CGEARN N#CC1(C(=O)NCCc2c(F)cccc2Cl)CCCC1 ZINC000096473190 230379427 /nfs/dbraw/zinc/37/94/27/230379427.db2.gz GRDGEIXNEVCZPT-UHFFFAOYSA-N 0 0 294.757 3.222 50 30 CGEARN Cc1cccc(NC(=O)C(C)(C)c2cccc(C#N)c2)c1O ZINC000096481542 230380453 /nfs/dbraw/zinc/38/04/53/230380453.db2.gz PSGMVFRTKKOAON-UHFFFAOYSA-N 0 0 294.354 3.489 50 30 CGEARN Cc1csc(C(C#N)C(=O)CCCc2ccccn2)n1 ZINC000096485407 230381294 /nfs/dbraw/zinc/38/12/94/230381294.db2.gz GKOMXMSBZFKUAV-CYBMUJFWSA-N 0 0 285.372 3.046 50 30 CGEARN F[C@H]([C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095713556 185018909 /nfs/dbraw/zinc/01/89/09/185018909.db2.gz RIQRGMUSBYGDBL-JCYAYHJZSA-N 0 0 252.051 3.423 50 30 CGEARN F[C@H]([C@H](F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095713548 185019088 /nfs/dbraw/zinc/01/90/88/185019088.db2.gz RIQRGMUSBYGDBL-NCGGTJAESA-N 0 0 252.051 3.423 50 30 CGEARN F[C@H]([C@H](F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095713552 185019317 /nfs/dbraw/zinc/01/93/17/185019317.db2.gz RIQRGMUSBYGDBL-NHYDCYSISA-N 0 0 252.051 3.423 50 30 CGEARN CSc1c(Cl)cccc1NC(=O)NC[C@@H](C)C#N ZINC000095965046 185045504 /nfs/dbraw/zinc/04/55/04/185045504.db2.gz OVAFYPYIYPRFTD-QMMMGPOBSA-N 0 0 283.784 3.343 50 30 CGEARN CC[C@@H](NCC#N)c1ccccc1Br ZINC000095985887 185056363 /nfs/dbraw/zinc/05/63/63/185056363.db2.gz LIBAADLCKQHFQV-LLVKDONJSA-N 0 0 253.143 3.013 50 30 CGEARN CN(Cc1cccc(F)c1)C(=O)/C=C\c1ccc(C#N)cc1 ZINC000096619978 185108138 /nfs/dbraw/zinc/10/81/38/185108138.db2.gz ZKACXAZKZPXIMZ-KTKRTIGZSA-N 0 0 294.329 3.369 50 30 CGEARN COc1cc(/C=C\C(=O)c2ccc(C)o2)cc(OC)c1O ZINC000096930424 185132237 /nfs/dbraw/zinc/13/22/37/185132237.db2.gz LZFGALICCBVDLY-WAYWQWQTSA-N 0 0 288.299 3.207 50 30 CGEARN N#Cc1c(NCc2ccccc2C2CC2)n[nH]c1C1CC1 ZINC000591416266 346921930 /nfs/dbraw/zinc/92/19/30/346921930.db2.gz BOXJEZJRMAWLLR-UHFFFAOYSA-N 0 0 278.359 3.070 50 30 CGEARN COc1ccccc1/C(C)=C/C(=O)N(CCC#N)C(C)C ZINC000066645619 345302057 /nfs/dbraw/zinc/30/20/57/345302057.db2.gz AJICTBSUKAAUMT-WYMLVPIESA-N 0 0 286.375 3.249 50 30 CGEARN CC[C@@]1(C)Oc2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2O1 ZINC000097104376 185533193 /nfs/dbraw/zinc/53/31/93/185533193.db2.gz HMOFEVULXKXQOA-INIZCTEOSA-N 0 0 297.314 3.036 50 30 CGEARN N#Cc1c(F)cccc1NC[C@H](O)C1CCCCC1 ZINC000068909278 345367841 /nfs/dbraw/zinc/36/78/41/345367841.db2.gz GOEBSDOGMWBLST-HNNXBMFYSA-N 0 0 262.328 3.050 50 30 CGEARN Cn1ccc2c1cccc2C(=O)N[C@H](C#N)c1ccsc1 ZINC000071847771 345404696 /nfs/dbraw/zinc/40/46/96/345404696.db2.gz GANFPWLBMQJQSW-CQSZACIVSA-N 0 0 295.367 3.234 50 30 CGEARN C=CCCCN(C)C(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1 ZINC000071915052 345405348 /nfs/dbraw/zinc/40/53/48/345405348.db2.gz WVQWKNKULOOPGN-UHFFFAOYSA-N 0 0 299.378 3.210 50 30 CGEARN N#Cc1ccc(N[C@H](CCO)c2ccccc2)c([N+](=O)[O-])c1 ZINC000077238202 345563395 /nfs/dbraw/zinc/56/33/95/345563395.db2.gz QZMLMDBNYBVBPS-CQSZACIVSA-N 0 0 297.314 3.002 50 30 CGEARN CO[C@@H]1CN=C(Nc2c(Cl)cccc2Cl)S1 ZINC000096027817 345901695 /nfs/dbraw/zinc/90/16/95/345901695.db2.gz PFLRCBGYARFVKW-QMMMGPOBSA-N 0 0 277.176 3.290 50 30 CGEARN C#CC[C@@H](OC(=O)c1ccc([S@](C)=O)cc1)C(C)(C)C ZINC000159735994 346168831 /nfs/dbraw/zinc/16/88/31/346168831.db2.gz ZRFFYUUBLHSIJV-JLTOFOAXSA-N 0 0 292.400 3.019 50 30 CGEARN C[C@@H](c1cccs1)[S@](=O)CCC(C)(C)C#N ZINC000195567951 346273950 /nfs/dbraw/zinc/27/39/50/346273950.db2.gz LNUNKNWPFQITPZ-MGPLVRAMSA-N 0 0 255.408 3.498 50 30 CGEARN C#CC[C@H](OC(=O)c1cccc([S@](C)=O)c1)C(C)(C)C ZINC000195571999 346274221 /nfs/dbraw/zinc/27/42/21/346274221.db2.gz YKJWXRMAAWMPAM-XOBRGWDASA-N 0 0 292.400 3.019 50 30 CGEARN O=C1CCCC(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100564194 185720670 /nfs/dbraw/zinc/72/06/70/185720670.db2.gz XLVMCZZCEGMDLW-UHFFFAOYSA-N 0 0 283.249 3.323 50 30 CGEARN C=C(C)C[C@H](C)C(=O)Nc1cccc(C2OCCO2)c1 ZINC000585140820 346725063 /nfs/dbraw/zinc/72/50/63/346725063.db2.gz LDMKBOGUWJGWDT-LBPRGKRZSA-N 0 0 275.348 3.273 50 30 CGEARN CC(C)(C)c1nc(CNc2cc(C#N)ccn2)cs1 ZINC000585139129 346725136 /nfs/dbraw/zinc/72/51/36/346725136.db2.gz DEHWSUIJIXTMCI-UHFFFAOYSA-N 0 0 272.377 3.319 50 30 CGEARN C[C@@H](CC#N)N(C)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000086284448 179263585 /nfs/dbraw/zinc/26/35/85/179263585.db2.gz GOLSVGADGHBCRM-ZDUSSCGKSA-N 0 0 286.379 3.053 50 30 CGEARN Cc1cc(=O)[nH]c(NN=C2CCCCc3ccccc32)n1 ZINC000606346864 348176428 /nfs/dbraw/zinc/17/64/28/348176428.db2.gz JSCBDROKGJUYHK-UHFFFAOYSA-N 0 0 282.347 3.033 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)Oc1ccccc1 ZINC000620316565 349356203 /nfs/dbraw/zinc/35/62/03/349356203.db2.gz DCQQPRJNTWYWBD-SOUVJXGZSA-N 0 0 271.360 3.164 50 30 CGEARN N#Cc1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1 ZINC000000166288 283093353 /nfs/dbraw/zinc/09/33/53/283093353.db2.gz RBMCOZPNQZQXOH-UHFFFAOYSA-N 0 0 283.036 3.366 50 30 CGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)C(F)F ZINC000031830542 283264951 /nfs/dbraw/zinc/26/49/51/283264951.db2.gz CKCHXILVOSFDLS-WQLSENKSSA-N 0 0 251.276 3.132 50 30 CGEARN CCOc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c(O)c1 ZINC000000225312 368318295 /nfs/dbraw/zinc/31/82/95/368318295.db2.gz FDJYVHYOFBPXFS-MHWRWJLKSA-N 0 0 286.287 3.450 50 30 CGEARN Oc1ccccc1/N=C/c1ccc2cccc(O)c2n1 ZINC000000235891 368320478 /nfs/dbraw/zinc/32/04/78/368320478.db2.gz KIBXJRHVVSRSKE-LICLKQGHSA-N 0 0 264.284 3.397 50 30 CGEARN N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000000030306 368272298 /nfs/dbraw/zinc/27/22/98/368272298.db2.gz ZIEDTINTAWGJJS-UHFFFAOYSA-N 0 0 292.747 3.012 50 30 CGEARN N#Cc1ccccc1NC(=O)Cc1ccc(Cl)cc1 ZINC000000030755 368272310 /nfs/dbraw/zinc/27/23/10/368272310.db2.gz PPERTQNWLYPJCC-UHFFFAOYSA-N 0 0 270.719 3.393 50 30 CGEARN CN(C)c1ccc(C(=NO)c2ccc(N(C)C)cc2)cc1 ZINC000000051570 368278070 /nfs/dbraw/zinc/27/80/70/368278070.db2.gz RHVSVZXFVMCNAT-UHFFFAOYSA-N 0 0 283.375 3.045 50 30 CGEARN N#C[C@H]1C=Cc2ccccc2N1C(=O)c1ccccc1 ZINC000000104987 368291242 /nfs/dbraw/zinc/29/12/42/368291242.db2.gz ISINJAULVPSFFZ-OAHLLOKOSA-N 0 0 260.296 3.252 50 30 CGEARN COc1ccc2cc(C(=O)/C=C/N(C)C)ccc2c1 ZINC000000111226 368292384 /nfs/dbraw/zinc/29/23/84/368292384.db2.gz KFJKJJDAFUVUQH-CMDGGOBGSA-N 0 0 255.317 3.106 50 30 CGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccncc3)sc2C1 ZINC000000301706 368337484 /nfs/dbraw/zinc/33/74/84/368337484.db2.gz OGWCAFXUNVAWAR-SNVBAGLBSA-N 0 0 297.383 3.392 50 30 CGEARN Cc1c(C#N)c2ccccc2n1CC(=O)NC1CCCCC1 ZINC000000304339 368337577 /nfs/dbraw/zinc/33/75/77/368337577.db2.gz KOYCWUIHKPRHCK-UHFFFAOYSA-N 0 0 295.386 3.270 50 30 CGEARN C=CCN1N=C(c2ccc(Cl)s2)CSC1=O ZINC000000341058 368343063 /nfs/dbraw/zinc/34/30/63/368343063.db2.gz AOFWCRLSCLHNPT-UHFFFAOYSA-N 0 0 272.782 3.460 50 30 CGEARN CSc1ccc(NC(=O)ON2CCCCC2)cc1 ZINC000000398775 368358811 /nfs/dbraw/zinc/35/88/11/368358811.db2.gz OPLAAALMEXEZOK-UHFFFAOYSA-N 0 0 266.366 3.358 50 30 CGEARN Cc1ccc(C)c(NC(=O)[C@H](C#N)Cc2cccnc2)c1 ZINC000000420105 368362096 /nfs/dbraw/zinc/36/20/96/368362096.db2.gz RQBIKXDJAAJBEN-HNNXBMFYSA-N 0 0 279.343 3.019 50 30 CGEARN CCOc1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000000608628 368391377 /nfs/dbraw/zinc/39/13/77/368391377.db2.gz RVZXPGNSGIMCRV-MDZDMXLPSA-N 0 0 257.289 3.487 50 30 CGEARN COc1ccccc1[C@@H](C#N)N1N=C(C)CC1(C)C ZINC000001429917 368413131 /nfs/dbraw/zinc/41/31/31/368413131.db2.gz WKJVFQJERHONSB-CYBMUJFWSA-N 0 0 257.337 3.120 50 30 CGEARN C=CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O ZINC000001138802 368403150 /nfs/dbraw/zinc/40/31/50/368403150.db2.gz HLAMLOSMCXUWDY-FLIBITNWSA-N 0 0 263.293 3.048 50 30 CGEARN C=CCSc1nnc2c3ccccc3n(CC=C)c2n1 ZINC000002188705 368450020 /nfs/dbraw/zinc/45/00/20/368450020.db2.gz ZNENPPOTJAVNHE-UHFFFAOYSA-N 0 0 282.372 3.444 50 30 CGEARN CC1(C)CC(=O)C=C(N2CCN(c3ccccc3)CC2)C1 ZINC000002582192 368467993 /nfs/dbraw/zinc/46/79/93/368467993.db2.gz HJDZMCJYXPLRJR-UHFFFAOYSA-N 0 0 284.403 3.082 50 30 CGEARN C=CCNC(=O)CSc1cc(C)c2cccc(C)c2n1 ZINC000003381824 368505549 /nfs/dbraw/zinc/50/55/49/368505549.db2.gz JVMYLJHTNZWFKU-UHFFFAOYSA-N 0 0 286.400 3.246 50 30 CGEARN C=CCNC(=S)Nc1ccc(OC(F)F)cc1C ZINC000002782202 368478178 /nfs/dbraw/zinc/47/81/78/368478178.db2.gz WAVXYJYIJYRCCR-UHFFFAOYSA-N 0 0 272.320 3.069 50 30 CGEARN C=CCNC(=O)c1cc(-c2ccncc2)nc2ccccc21 ZINC000003044579 368489815 /nfs/dbraw/zinc/48/98/15/368489815.db2.gz QAFUPRWLRMZGTG-UHFFFAOYSA-N 0 0 289.338 3.213 50 30 CGEARN CCCCC=C=CC(=O)N=c1[nH]c2cc(C)c(C)cc2[nH]1 ZINC000003138403 368494243 /nfs/dbraw/zinc/49/42/43/368494243.db2.gz GSVNBXDYOGLKKJ-UHFFFAOYSA-N 0 0 283.375 3.124 50 30 CGEARN Cn1cccc1CN=Nc1c(Cl)cncc1Cl ZINC000003909633 368524301 /nfs/dbraw/zinc/52/43/01/368524301.db2.gz SQODBCCSQLZCTA-PJQLUOCWSA-N 0 0 269.135 3.173 50 30 CGEARN Clc1cncc(Cl)c1NN=Cc1ccncc1 ZINC000003909618 368524820 /nfs/dbraw/zinc/52/48/20/368524820.db2.gz XVYSWTLMGNJWKT-FZSIALSZSA-N 0 0 267.119 3.229 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccco2)cc1OC ZINC000004029832 368526987 /nfs/dbraw/zinc/52/69/87/368526987.db2.gz CCJQILWWMXROJQ-FNORWQNLSA-N 0 0 258.273 3.193 50 30 biogenic CGEARN Cc1[nH]c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000004015327 368526998 /nfs/dbraw/zinc/52/69/98/368526998.db2.gz QYVSTOZKAHUVLA-LZYBPNLTSA-N 0 0 268.276 3.162 50 30 CGEARN CC(=NNc1cccc2cccnc21)c1ccccn1 ZINC000004051005 368529019 /nfs/dbraw/zinc/52/90/19/368529019.db2.gz AFNYFISVDKGQHJ-XDHOZWIPSA-N 0 0 262.316 3.466 50 30 CGEARN N#CCSc1nnc(-c2ccccc2Br)o1 ZINC000004130119 368532560 /nfs/dbraw/zinc/53/25/60/368532560.db2.gz PCBMCYHMWHJGGK-UHFFFAOYSA-N 0 0 296.149 3.115 50 30 CGEARN N#CCSc1nn(-c2ccccc2)c(=S)s1 ZINC000003407007 368506255 /nfs/dbraw/zinc/50/62/55/368506255.db2.gz OZGNMCIKNPISQK-UHFFFAOYSA-N 0 0 265.388 3.279 50 30 CGEARN Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1C ZINC000003603809 368515649 /nfs/dbraw/zinc/51/56/49/368515649.db2.gz UKWYRDKBWSRJEX-UHFFFAOYSA-N 0 0 264.328 3.356 50 30 CGEARN CCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004673459 368556317 /nfs/dbraw/zinc/55/63/17/368556317.db2.gz YKMCPLJHZKZDIR-LFIBNONCSA-N 0 0 285.303 3.440 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccccc2F)c(F)c1 ZINC000004682331 368557415 /nfs/dbraw/zinc/55/74/15/368557415.db2.gz JNLVFDCFYIHZBW-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN CC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O ZINC000005437294 368563282 /nfs/dbraw/zinc/56/32/82/368563282.db2.gz SUVCQOYPUMJGEU-ZSOIEALJSA-N 0 0 284.267 3.130 50 30 CGEARN Oc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000004468759 368546184 /nfs/dbraw/zinc/54/61/84/368546184.db2.gz GDJINGABFNDNBO-LICLKQGHSA-N 0 0 295.367 3.384 50 30 CGEARN COc1cccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)c1 ZINC000004566500 368551055 /nfs/dbraw/zinc/55/10/55/368551055.db2.gz OFXDJHQZBTWZFQ-GZTJUZNOSA-N 0 0 285.299 3.113 50 30 CGEARN COc1ccc(-c2c(C#N)c(=O)[nH]c3c2CCCCC3)cc1 ZINC000012370967 368609923 /nfs/dbraw/zinc/60/99/23/368609923.db2.gz KSTOTXNRZNKINJ-UHFFFAOYSA-N 0 0 294.354 3.191 50 30 CGEARN C[C@H](Nc1ccc(C#N)cn1)c1nc2ccccc2[nH]1 ZINC000012558871 368620354 /nfs/dbraw/zinc/62/03/54/368620354.db2.gz TZQWHXLQYYRHOF-JTQLQIEISA-N 0 0 263.304 3.003 50 30 CGEARN C=CCN1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000012590555 368621395 /nfs/dbraw/zinc/62/13/95/368621395.db2.gz VRNFTPKBDLWIBP-XFXZXTDPSA-N 0 0 291.397 3.082 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccs1 ZINC000013000651 368639756 /nfs/dbraw/zinc/63/97/56/368639756.db2.gz CFCAWYYNXYHDNX-HWKANZROSA-N 0 0 272.325 3.415 50 30 CGEARN COc1ccc([C@H]2C[C@H]2/C(=N/O)c2ccccn2)cc1 ZINC000013123179 368643669 /nfs/dbraw/zinc/64/36/69/368643669.db2.gz OJGRNFVPEVPBEU-BCHHYXHLSA-N 0 0 268.316 3.072 50 30 CGEARN COc1cc(C(=O)/C=C/c2ccc(C#N)cc2)ccc1O ZINC000013137627 368645336 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/nfs/dbraw/zinc/74/30/24/368743024.db2.gz GUCZFJHBFYVVMH-MDZDMXLPSA-N 0 0 298.298 3.412 50 30 CGEARN CN(Cc1ccc(F)cc1F)C(=O)c1ccc(C#N)cc1 ZINC000022895561 368814584 /nfs/dbraw/zinc/81/45/84/368814584.db2.gz XFIQUVAQUXJMEO-UHFFFAOYSA-N 0 0 286.281 3.109 50 30 CGEARN Cc1sc(NC(=O)[C@@H]2Cc3ccccc3O2)c(C#N)c1C ZINC000024992055 368839301 /nfs/dbraw/zinc/83/93/01/368839301.db2.gz GNGYRDBKDUGUSF-AWEZNQCLSA-N 0 0 298.367 3.179 50 30 CGEARN Cc1ccc([C@H](C#N)NCCc2ccccc2)cc1 ZINC000019988206 368792175 /nfs/dbraw/zinc/79/21/75/368792175.db2.gz ZRJYKCMHLCIXOS-KRWDZBQOSA-N 0 0 250.345 3.392 50 30 CGEARN N#Cc1ccc(Oc2nccc(C(F)(F)F)n2)cc1 ZINC000029359283 368894460 /nfs/dbraw/zinc/89/44/60/368894460.db2.gz GDDVEEFGPKEEDC-UHFFFAOYSA-N 0 0 265.194 3.159 50 30 CGEARN C/C=C/C=C\C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000034876765 368979365 /nfs/dbraw/zinc/97/93/65/368979365.db2.gz SRJGNCNSLPMSCH-HOJFPOIOSA-N 0 0 258.346 3.179 50 30 CGEARN Cc1ccc(C=CC(=O)c2c(C)cc(C)[nH]c2=O)cc1 ZINC000033394528 368964227 /nfs/dbraw/zinc/96/42/27/368964227.db2.gz LLWWGGCWHXOTOS-HJWRWDBZSA-N 0 0 267.328 3.196 50 30 CGEARN N#Cc1ccc(CNc2ccc3c(c2)CCC(=O)N3)cc1 ZINC000037124054 369064192 /nfs/dbraw/zinc/06/41/92/369064192.db2.gz NAMUUUIPMUBGIN-UHFFFAOYSA-N 0 0 277.327 3.055 50 30 CGEARN C#CCSc1nc(-c2cccs2)ccc1C#N ZINC000037866375 369121200 /nfs/dbraw/zinc/12/12/00/369121200.db2.gz FPXVPBQEABZJFN-UHFFFAOYSA-N 0 0 256.355 3.407 50 30 CGEARN COc1ccc([C@@H](C#N)Nc2ccccc2)cc1OC ZINC000037935309 369126222 /nfs/dbraw/zinc/12/62/22/369126222.db2.gz OLMDCIZBPTZJCL-CQSZACIVSA-N 0 0 268.316 3.381 50 30 CGEARN C=CCNc1nc(N2CCCCC2)nc2ccccc21 ZINC000041150716 369176817 /nfs/dbraw/zinc/17/68/17/369176817.db2.gz RUZSEHBWOYOMPB-UHFFFAOYSA-N 0 0 268.364 3.218 50 30 CGEARN C[C@@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)CCC(=O)N2 ZINC000044976447 369272151 /nfs/dbraw/zinc/27/21/51/369272151.db2.gz RAIFEFVRTLBDLA-LLVKDONJSA-N 0 0 292.342 3.011 50 30 CGEARN COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2F)c1 ZINC000049903768 369422374 /nfs/dbraw/zinc/42/23/74/369422374.db2.gz AQSXTDNPOLMNPU-ZDUSSCGKSA-N 0 0 298.317 3.155 50 30 CGEARN C=CCCO[C@@H](C)C(=O)Nc1cccc2c1CCCC2 ZINC000058030054 369552634 /nfs/dbraw/zinc/55/26/34/369552634.db2.gz BUCOUMBATGQVOQ-ZDUSSCGKSA-N 0 0 273.376 3.485 50 30 CGEARN N#CC1(NC(=O)c2cc(Cl)cc(Cl)c2)CCC1 ZINC000060193679 369584736 /nfs/dbraw/zinc/58/47/36/369584736.db2.gz NQYVSZQRNFGBPW-UHFFFAOYSA-N 0 0 269.131 3.169 50 30 CGEARN Cc1ccccc1[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000069515927 369761540 /nfs/dbraw/zinc/76/15/40/369761540.db2.gz RGSQFHVFJNCNCC-KRWDZBQOSA-N 0 0 290.366 3.496 50 30 CGEARN N#CCN1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 ZINC000069571306 369764621 /nfs/dbraw/zinc/76/46/21/369764621.db2.gz BRKYZCGVXAGIHS-LBPRGKRZSA-N 0 0 289.137 3.029 50 30 CGEARN C[C@@H](NC(=O)c1cc(C#N)cn1C)c1cccc(Cl)c1 ZINC000075106913 369895033 /nfs/dbraw/zinc/89/50/33/369895033.db2.gz CSEGQSBWLCEORO-SNVBAGLBSA-N 0 0 287.750 3.041 50 30 CGEARN CCSCC[C@H](C)N(C)C(=O)c1cccc(C#N)c1 ZINC000075380495 369906320 /nfs/dbraw/zinc/90/63/20/369906320.db2.gz LVCDUCFYYFZJGV-LBPRGKRZSA-N 0 0 276.405 3.162 50 30 CGEARN CC[C@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1 ZINC000089941838 370052314 /nfs/dbraw/zinc/05/23/14/370052314.db2.gz RHZAHPJMNIJLLU-INIZCTEOSA-N 0 0 286.375 3.281 50 30 CGEARN CCc1cnccc1C(=O)N[C@@H](C#N)c1cccc(Cl)c1 ZINC000097110835 370226393 /nfs/dbraw/zinc/22/63/93/370226393.db2.gz GVQIDNPARVWAKK-HNNXBMFYSA-N 0 0 299.761 3.292 50 30 CGEARN CC[C@H](CC#N)NC(=O)Nc1cccc(N(C)C(C)C)c1 ZINC000097141425 370231102 /nfs/dbraw/zinc/23/11/02/370231102.db2.gz BSLZQQJZBWCQRM-CYBMUJFWSA-N 0 0 288.395 3.345 50 30 CGEARN C=CCCC[C@@H](C)NC(=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000097234248 370234831 /nfs/dbraw/zinc/23/48/31/370234831.db2.gz SPWXVMZKZFFINQ-UKRRQHHQSA-N 0 0 290.411 3.391 50 30 CGEARN COc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000100482305 370280187 /nfs/dbraw/zinc/28/01/87/370280187.db2.gz YYKXXMKEOWTYJK-HJWRWDBZSA-N 0 0 297.310 3.232 50 30 aggregator CGEARN COc1ccc2c(c1)CCCN2C(=O)c1ccc(C#N)cc1 ZINC000010541940 541851536 /nfs/dbraw/zinc/85/15/36/541851536.db2.gz RCAGJHPIBQPALY-UHFFFAOYSA-N 0 0 292.338 3.160 50 30 CGEARN CN(Cc1cc(C#N)ccc1F)C(=O)Nc1ccccc1 ZINC000031090701 541858810 /nfs/dbraw/zinc/85/88/10/541858810.db2.gz LLGUCUSZSODNMT-UHFFFAOYSA-N 0 0 283.306 3.361 50 30 CGEARN N#C[C@H]1CCCN(C(=O)c2ccc(-c3ccncc3)cc2)C1 ZINC000426433980 372158316 /nfs/dbraw/zinc/15/83/16/372158316.db2.gz FJTOFIGDGIZGPD-CQSZACIVSA-N 0 0 291.354 3.124 50 30 CGEARN CC(C)(C#N)c1ccc(-c2cnn3cccnc23)cc1 ZINC000426548785 372163502 /nfs/dbraw/zinc/16/35/02/372163502.db2.gz MPXPUKUDZJCTIQ-UHFFFAOYSA-N 0 0 262.316 3.197 50 30 CGEARN C[C@@H](c1cccc(C#N)c1)N1CCO[C@H](c2nccs2)C1 ZINC000170086831 372634101 /nfs/dbraw/zinc/63/41/01/372634101.db2.gz QGHTZHARFJBRAV-WFASDCNBSA-N 0 0 299.399 3.149 50 30 CGEARN Cc1nnc(NCCOC2CCCCCC2)c(C#N)c1C ZINC000301286000 373731215 /nfs/dbraw/zinc/73/12/15/373731215.db2.gz MOMSGQOLNPZLMA-UHFFFAOYSA-N 0 0 288.395 3.116 50 30 CGEARN CCN(C)c1ccccc1NC(=O)N(CC)C[C@H](C)C#N ZINC000078586936 541916582 /nfs/dbraw/zinc/91/65/82/541916582.db2.gz QTNXRFRPLKMDLU-CYBMUJFWSA-N 0 0 288.395 3.156 50 30 CGEARN C=CC(=O)NCCCc1cc2c(cc(OC)cc2OC)[nH]1 ZINC000328594450 374368827 /nfs/dbraw/zinc/36/88/27/374368827.db2.gz KUZAJHVRLKCJCF-UHFFFAOYSA-N 0 0 288.347 3.260 50 30 CGEARN CCO/C=C/C(=O)c1ccc(Br)cc1 ZINC000082545908 541928773 /nfs/dbraw/zinc/92/87/73/541928773.db2.gz MDERKDMBOFSHGB-BQYQJAHWSA-N 0 0 255.111 3.182 50 30 CGEARN N#CC[C@H](Nc1ncc([N+](=O)[O-])s1)c1ccccc1 ZINC000330032904 374447064 /nfs/dbraw/zinc/44/70/64/374447064.db2.gz UHVGCPAPBIVSLJ-JTQLQIEISA-N 0 0 274.305 3.118 50 30 CGEARN N#Cc1cc(Br)cc(Br)c1F ZINC000036532897 294871545 /nfs/dbraw/zinc/87/15/45/294871545.db2.gz FGPDDOQNFYELRS-UHFFFAOYSA-N 0 0 278.906 3.222 50 30 CGEARN N#CC1(c2nc(COc3ccccc3F)no2)CCCC1 ZINC000188329966 375199276 /nfs/dbraw/zinc/19/92/76/375199276.db2.gz QSRBQPIKWDJARN-UHFFFAOYSA-N 0 0 287.294 3.123 50 30 CGEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\O)C2=O ZINC000100899023 541996770 /nfs/dbraw/zinc/99/67/70/541996770.db2.gz IRFSYLYJKJQLIR-VGSXEYKCSA-N 0 0 299.370 3.258 50 30 in-vitro CGEARN Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1 ZINC000019143785 291628139 /nfs/dbraw/zinc/62/81/39/291628139.db2.gz YFWZQSPTWNGTFN-UHFFFAOYSA-N 0 0 288.148 3.273 50 30 CGEARN Cc1cc(-c2c(F)cccc2Cl)c(C#N)c(N)n1 ZINC000019874888 291627984 /nfs/dbraw/zinc/62/79/84/291627984.db2.gz CANQUPPTLMZQJP-UHFFFAOYSA-N 0 0 261.687 3.303 50 30 CGEARN C[C@H](Oc1ccc(N(C)C(N)=O)cc1)c1cccc(C#N)c1 ZINC000194629163 376028353 /nfs/dbraw/zinc/02/83/53/376028353.db2.gz LKIADYGZSZHWMH-LBPRGKRZSA-N 0 0 295.342 3.213 50 30 CGEARN CCc1ccccc1C(=O)N[C@H](C#N)c1ccc(F)cc1 ZINC000225496218 376314523 /nfs/dbraw/zinc/31/45/23/376314523.db2.gz BJHFKZYDJKXEBY-MRXNPFEDSA-N 0 0 282.318 3.383 50 30 CGEARN COc1cc(NC(C)=O)ccc1N[C@H]1CCC[C@H](C#N)C1 ZINC000225576867 376316803 /nfs/dbraw/zinc/31/68/03/376316803.db2.gz GLLMNFPOBJLORP-STQMWFEESA-N 0 0 287.363 3.148 50 30 CGEARN CON=C1C[C@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 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/nfs/dbraw/zinc/55/16/62/169551662.db2.gz CZQHHTJMHNJVEW-LFIBNONCSA-N 0 0 295.701 3.119 50 30 CGEARN O=C1O/C(=C/c2ccccc2)C(=O)c2ccccc21 ZINC000066322741 284943829 /nfs/dbraw/zinc/94/38/29/284943829.db2.gz ARCIWVMRMBVNNX-GXDHUFHOSA-N 0 0 250.253 3.081 50 30 CGEARN CCSC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)S1 ZINC000000458391 169646144 /nfs/dbraw/zinc/64/61/44/169646144.db2.gz IUCVELCPTWNADM-FMIVXFBMSA-N 0 0 292.429 3.476 50 30 CGEARN CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002579120 184528134 /nfs/dbraw/zinc/52/81/34/184528134.db2.gz YDXXJZKOOOJVEE-UHFFFAOYSA-N 0 0 270.144 3.163 50 30 CGEARN CC(C)c1noc(CSc2ccc(C#N)cc2)n1 ZINC000065621689 184568940 /nfs/dbraw/zinc/56/89/40/184568940.db2.gz KORVDVSLXMQOPA-UHFFFAOYSA-N 0 0 259.334 3.357 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000011335848 285017308 /nfs/dbraw/zinc/01/73/08/285017308.db2.gz OWCAEJYEIMVIKL-FLIBITNWSA-N 0 0 281.267 3.123 50 30 CGEARN O=C1c2ccccc2C/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000001624879 285023432 /nfs/dbraw/zinc/02/34/32/285023432.db2.gz ALIVNIMDJGLSCR-LCYFTJDESA-N 0 0 265.268 3.417 50 30 CGEARN Cc1cc(C#N)nc(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)n1 ZINC000280954223 195043814 /nfs/dbraw/zinc/04/38/14/195043814.db2.gz KBFSGFWAPFQHKV-NXEZZACHSA-N 0 0 284.285 3.190 50 30 CGEARN Cc1cc(C)nc(SC2=CC(=O)CC(C)(C)C2)n1 ZINC000002559199 291881239 /nfs/dbraw/zinc/88/12/39/291881239.db2.gz IOPIDGQWMLISQA-UHFFFAOYSA-N 0 0 262.378 3.459 50 30 CGEARN N#CCNC(=O)/C=C\c1ccc(-c2ccccc2F)s1 ZINC000096256363 256774923 /nfs/dbraw/zinc/77/49/23/256774923.db2.gz NMKHVERVPBLABW-VURMDHGXSA-N 0 0 286.331 3.207 50 30 CGEARN COc1ccccc1/C=C\C(=O)c1cnn(C(C)C)c1 ZINC000096313989 256773073 /nfs/dbraw/zinc/77/30/73/256773073.db2.gz QCSVACOALAGIRP-HJWRWDBZSA-N 0 0 270.332 3.369 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1ccccc1OCC ZINC000000611602 169674165 /nfs/dbraw/zinc/67/41/65/169674165.db2.gz LGJKGXJSKVFPQP-UHFFFAOYSA-N 0 0 274.364 3.399 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)OC)c(F)c1 ZINC000095416997 184974003 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/nfs/dbraw/zinc/64/91/26/397649126.db2.gz NMQBWMTZKSISKF-AWEZNQCLSA-N 0 0 296.326 3.166 50 30 CGEARN O=C1CC2(CCCCC2)CC(=O)C1=CNC1CCCC1 ZINC000103840687 397649150 /nfs/dbraw/zinc/64/91/50/397649150.db2.gz QTGBHOAHCMGWIU-UHFFFAOYSA-N 0 0 275.392 3.285 50 30 CGEARN C=CCNC(=O)c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008316811 397603731 /nfs/dbraw/zinc/60/37/31/397603731.db2.gz YLEBIIDVMZHWHE-UHFFFAOYSA-N 0 0 297.354 3.190 50 30 CGEARN N#Cc1ccc(CSCC(=O)NC2CCCCC2)cc1 ZINC000003067255 169852049 /nfs/dbraw/zinc/85/20/49/169852049.db2.gz FKMLKJAVRRUUEW-UHFFFAOYSA-N 0 0 288.416 3.240 50 30 CGEARN COc1ccc(OC)c(NC(=S)NCc2ccco2)c1 ZINC000004176952 169941008 /nfs/dbraw/zinc/94/10/08/169941008.db2.gz MWMLTZFABBQANE-UHFFFAOYSA-N 0 0 292.360 3.195 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2nncc3ccccc32)cc1 ZINC000004733508 170007549 /nfs/dbraw/zinc/00/75/49/170007549.db2.gz CQEPAPNDTBMXHG-WOJGMQOQSA-N 0 0 291.358 3.142 50 30 CGEARN Clc1nnc(N=NCc2cccnc2)c2ccccc12 ZINC000004812792 170022121 /nfs/dbraw/zinc/02/21/21/170022121.db2.gz ZLDMERSRRLQWIV-RQZCQDPDSA-N 0 0 283.722 3.124 50 30 CGEARN Cc1cc(NN=Cc2cccnc2)nc2ccccc12 ZINC000004834763 170026540 /nfs/dbraw/zinc/02/65/40/170026540.db2.gz BQSPDJZWEVMDDR-WOJGMQOQSA-N 0 0 262.316 3.384 50 30 CGEARN Cc1cccc(NC(=O)CNc2cccc(C#N)c2)c1C ZINC000004904568 170039282 /nfs/dbraw/zinc/03/92/82/170039282.db2.gz BZNPJGRZECYCLR-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN Oc1ccc(C=NN=c2[nH]c3ccccc3s2)c(O)c1 ZINC000004953832 170045165 /nfs/dbraw/zinc/04/51/65/170045165.db2.gz LOJVMPWEUHXTBY-OVCLIPMQSA-N 0 0 285.328 3.154 50 30 CGEARN CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C#N)cc2)c1 ZINC000005129269 170068937 /nfs/dbraw/zinc/06/89/37/170068937.db2.gz CYRGOXKCJGVUBK-MDZDMXLPSA-N 0 0 290.322 3.413 50 30 CGEARN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O ZINC000005149093 170071001 /nfs/dbraw/zinc/07/10/01/170071001.db2.gz MKNWMFNXCVCFLZ-ZSOIEALJSA-N 0 0 284.267 3.211 50 30 CGEARN C=CCN1C[C@@H](c2nc3ccccc3n2CC(=C)C)CC1=O ZINC000005235737 170078563 /nfs/dbraw/zinc/07/85/63/170078563.db2.gz PYIOFMQEOTZIRV-AWEZNQCLSA-N 0 0 295.386 3.114 50 30 CGEARN CCO/N=C1/c2ccccc2N(c2ccccc2)C1=O ZINC000005324525 170085838 /nfs/dbraw/zinc/08/58/38/170085838.db2.gz ZSJNAPVANVAVCH-ICFOKQHNSA-N 0 0 266.300 3.106 50 30 CGEARN C[C@H](C#N)Sc1nnc(-c2ccccc2F)n1C1CC1 ZINC000005333202 170086744 /nfs/dbraw/zinc/08/67/44/170086744.db2.gz FUBBIHAKDSHLLJ-SECBINFHSA-N 0 0 288.351 3.423 50 30 CGEARN C[C@@H](C#N)OC(=O)C1c2ccccc2Oc2ccccc21 ZINC000005506828 170105549 /nfs/dbraw/zinc/10/55/49/170105549.db2.gz HDVOENDAUHTNKU-NSHDSACASA-N 0 0 279.295 3.379 50 30 CGEARN COc1cc(/C=N/O)c(Br)cc1OC(C)C ZINC000005727338 170133902 /nfs/dbraw/zinc/13/39/02/170133902.db2.gz MOUBUDWFVMXHLL-AWNIVKPZSA-N 0 0 288.141 3.053 50 30 CGEARN COc1ccc(NC(=S)Nc2cccc(C)n2)cc1 ZINC000005931285 170157320 /nfs/dbraw/zinc/15/73/20/170157320.db2.gz FJBXOQUCCBQUIY-UHFFFAOYSA-N 0 0 273.361 3.428 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O ZINC000005960296 170162819 /nfs/dbraw/zinc/16/28/19/170162819.db2.gz MLUQKOPOEBGRIB-SXGWCWSVSA-N 0 0 282.295 3.320 50 30 biogenic CGEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000006401761 170198648 /nfs/dbraw/zinc/19/86/48/170198648.db2.gz NKKMQZHFHHWLAX-LBPRGKRZSA-N 0 0 250.301 3.049 50 30 CGEARN CCn1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)cn1 ZINC000006490273 170205984 /nfs/dbraw/zinc/20/59/84/170205984.db2.gz YQWRJYJADZGDDX-VOTSOKGWSA-N 0 0 292.285 3.401 50 30 CGEARN N#CCSc1nc2sccc2c(=O)n1-c1ccccc1 ZINC000006907527 170254509 /nfs/dbraw/zinc/25/45/09/170254509.db2.gz RSLNJQQEHGQWOO-UHFFFAOYSA-N 0 0 299.380 3.063 50 30 CGEARN COc1cc(C(=O)OCc2ccccc2C#N)ccc1C ZINC000007147466 170268998 /nfs/dbraw/zinc/26/89/98/170268998.db2.gz LBEALYIRQRWWTN-UHFFFAOYSA-N 0 0 281.311 3.232 50 30 CGEARN O=C(/C=C/c1ccsc1)c1ccc(-n2cncn2)cc1 ZINC000008446863 170336436 /nfs/dbraw/zinc/33/64/36/170336436.db2.gz CPSQYEOHYIEPGK-LZCJLJQNSA-N 0 0 281.340 3.225 50 30 CGEARN Cc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)n1 ZINC000008657000 170344262 /nfs/dbraw/zinc/34/42/62/170344262.db2.gz PJXIVWHKIUYMRT-UHFFFAOYSA-N 0 0 298.729 3.332 50 30 CGEARN CCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000008683708 170345617 /nfs/dbraw/zinc/34/56/17/170345617.db2.gz RHTAXRZMJSEZJV-UHFFFAOYSA-N 0 0 253.327 3.093 50 30 CGEARN O=C1C=C(Nc2ccc(O)cc2)C[C@@H](c2ccco2)C1 ZINC000008716813 170348928 /nfs/dbraw/zinc/34/89/28/170348928.db2.gz DYAOQMALCPPKAG-LLVKDONJSA-N 0 0 269.300 3.428 50 30 CGEARN C=C(C)Cc1c(C)nc(SCCCC)[nH]c1=O ZINC000008767766 170354607 /nfs/dbraw/zinc/35/46/07/170354607.db2.gz YJNJQVBDBSVLGC-UHFFFAOYSA-N 0 0 252.383 3.089 50 30 CGEARN CCc1cc2c(nc(S[C@H](C)C#N)n(CC)c2=O)s1 ZINC000008921126 170359010 /nfs/dbraw/zinc/35/90/10/170359010.db2.gz DPACOBLFJVAQCX-MRVPVSSYSA-N 0 0 293.417 3.044 50 30 CGEARN N#Cc1ccccc1NCC(=O)Nc1ccccc1Cl ZINC000009157365 170364978 /nfs/dbraw/zinc/36/49/78/170364978.db2.gz DNHGKSBMPBMUTH-UHFFFAOYSA-N 0 0 285.734 3.262 50 30 CGEARN C=CCSc1nnc(NC(=O)CC(C)(C)C)s1 ZINC000009255436 170368997 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177340087 /nfs/dbraw/zinc/34/00/87/177340087.db2.gz SIQJUKXSGAUFTE-SNVBAGLBSA-N 0 0 271.295 3.274 50 30 CGEARN COc1ccc(C/N=C/c2ccccc2O)c(OC)c1 ZINC000048627772 416456241 /nfs/dbraw/zinc/45/62/41/416456241.db2.gz WKKZVSATWUBPHF-LICLKQGHSA-N 0 0 271.316 3.029 50 30 CGEARN CC[C@H](CC#N)NC(=O)c1ccc(SC(F)(F)F)o1 ZINC000521396302 260069941 /nfs/dbraw/zinc/06/99/41/260069941.db2.gz KLSSSMXTKIFIED-SSDOTTSWSA-N 0 0 292.282 3.314 50 30 CGEARN N#Cc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1 ZINC000030303842 262374344 /nfs/dbraw/zinc/37/43/44/262374344.db2.gz WYAGGMZTARRIDX-UHFFFAOYSA-N 0 0 282.368 3.425 50 30 CGEARN CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc21 ZINC000000247903 275470173 /nfs/dbraw/zinc/47/01/73/275470173.db2.gz DROLAGZHQVQNLU-WOJGMQOQSA-N 0 0 280.327 3.052 50 30 CGEARN CCCN1CCc2c1n1c3ccccc3nc1c(C#N)c2C ZINC000004170445 276014036 /nfs/dbraw/zinc/01/40/36/276014036.db2.gz ODDFGNCDKYMYTC-UHFFFAOYSA-N 0 0 290.370 3.440 50 30 CGEARN CC1CCN(c2oc(-c3ccccc3)nc2C#N)CC1 ZINC000000065764 276200136 /nfs/dbraw/zinc/20/01/36/276200136.db2.gz ITFQUTWGARPBTB-UHFFFAOYSA-N 0 0 267.332 3.450 50 30 CGEARN CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000180749 277131784 /nfs/dbraw/zinc/13/17/84/277131784.db2.gz UKENMJDIHMOPFY-UHFFFAOYSA-N 0 0 262.378 3.483 50 30 CGEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 ZINC000018142619 277396428 /nfs/dbraw/zinc/39/64/28/277396428.db2.gz YYUOESJNRVSXRA-UHFFFAOYSA-N 0 0 279.343 3.090 50 30 CGEARN C=C(C)CN1C(=S)N=NC1c1cccc(C)c1[N+](=O)[O-] ZINC000005730746 277785821 /nfs/dbraw/zinc/78/58/21/277785821.db2.gz PUBFRHXTIKNIPW-UHFFFAOYSA-N 0 0 290.348 3.027 50 30 CGEARN CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(C#N)cc1 ZINC000071283661 278144745 /nfs/dbraw/zinc/14/47/45/278144745.db2.gz CDGFBKPWHDNKIL-ZDUSSCGKSA-N 0 0 280.331 3.459 50 30 CGEARN C[C@H]1Cc2ccccc2N1C(=O)c1cccc(C#N)c1 ZINC000012922653 278505454 /nfs/dbraw/zinc/50/54/54/278505454.db2.gz GTRBWRVUJYFURN-LBPRGKRZSA-N 0 0 262.312 3.150 50 30 CGEARN CCc1c(-c2ccc(C(C)(C)C#N)cc2)cnn1C ZINC000426549198 281363646 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/nfs/dbraw/zinc/01/15/14/327011514.db2.gz CAHUHCRJMPHUOG-UHFFFAOYSA-N 0 0 290.392 3.439 50 30 CGEARN C#CCCC(=O)N(CC)Cc1cc(Cl)ccc1OC ZINC000055053475 518246773 /nfs/dbraw/zinc/24/67/73/518246773.db2.gz GNZIYAPHHNNZHX-UHFFFAOYSA-N 0 0 279.767 3.111 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)/C=C\c2ccc(C)cc2)c1 ZINC000055580026 518367413 /nfs/dbraw/zinc/36/74/13/518367413.db2.gz HUMQFFRIBPAZCB-QXMHVHEDSA-N 0 0 297.379 3.389 50 30 CGEARN C=CCSc1ncccc1C(=O)NCc1ccccc1 ZINC000003045931 519083267 /nfs/dbraw/zinc/08/32/67/519083267.db2.gz VTUGAGOPJRFPMD-UHFFFAOYSA-N 0 0 284.384 3.290 50 30 CGEARN C=CCn1c(C)cc(C(=O)CSc2ncccn2)c1C ZINC000008343521 519171021 /nfs/dbraw/zinc/17/10/21/519171021.db2.gz FXLJJIIWOGZUPL-UHFFFAOYSA-N 0 0 287.388 3.056 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCc2ccccc21 ZINC000048770095 521186334 /nfs/dbraw/zinc/18/63/34/521186334.db2.gz OHQZUDSSUSKDBZ-XJKSGUPXSA-N 0 0 270.376 3.115 50 30 CGEARN CN(C)/C=C(\C(=O)c1ccccc1)c1nc2ccccc2[nH]1 ZINC000051104930 523968387 /nfs/dbraw/zinc/96/83/87/523968387.db2.gz RETANWRARZAUNH-WYMLVPIESA-N 0 0 291.354 3.348 50 30 CGEARN COc1ccc(N(CC#N)Cc2cccs2)cc1 ZINC000069326840 524357679 /nfs/dbraw/zinc/35/76/79/524357679.db2.gz QJUFRTSWWFUFEE-UHFFFAOYSA-N 0 0 258.346 3.287 50 30 CGEARN Cc1nnc(SC[C@H](C#N)CCC#N)n1-c1ccccc1 ZINC000007034271 526385305 /nfs/dbraw/zinc/38/53/05/526385305.db2.gz HWCGVFDHJWTIJT-ZDUSSCGKSA-N 0 0 297.387 3.111 50 30 CGEARN N#CCC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1 ZINC000057477983 526443488 /nfs/dbraw/zinc/44/34/88/526443488.db2.gz FYWUDAMTEXYJLC-UHFFFAOYSA-N 0 0 278.617 3.091 50 30 CGEARN CCCCCCCSc1ncnc2[nH]cnc21 ZINC000001845547 528137241 /nfs/dbraw/zinc/13/72/41/528137241.db2.gz AJMDBPAFRPBUDE-UHFFFAOYSA-N 0 0 250.371 3.415 50 30 CGEARN CCOC[C@H]1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000170017305 570361853 /nfs/dbraw/zinc/36/18/53/570361853.db2.gz ZHVGLMNFQRBJHQ-NSHDSACASA-N 0 0 298.308 3.440 50 30 CGEARN COc1cc(C)cc2c1OCC[C@H]2Nc1ccc(C#N)nc1 ZINC000170022176 570362204 /nfs/dbraw/zinc/36/22/04/570362204.db2.gz VBEUTMKMWRVION-OAHLLOKOSA-N 0 0 295.342 3.206 50 30 CGEARN CC[C@H]1C=CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000952969130 615877050 /nfs/dbraw/zinc/87/70/50/615877050.db2.gz SBXMIUTVBRFJBY-ZDUSSCGKSA-N 0 0 275.417 3.021 50 30 CGEARN O=C(/C=C\c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000097993126 618910452 /nfs/dbraw/zinc/91/04/52/618910452.db2.gz KWPWWWVJFPSDHS-CLTKARDFSA-N 0 0 282.295 3.060 50 30 CGEARN COc1cccc(F)c1C(=O)/C=C\c1cccnc1 ZINC000098013816 618911647 /nfs/dbraw/zinc/91/16/47/618911647.db2.gz OATSWQDVSWXUMM-FPLPWBNLSA-N 0 0 257.264 3.125 50 30 CGEARN COc1cc(/C=C\C(=O)c2cccc(O)c2)ccc1O ZINC000096792707 620566857 /nfs/dbraw/zinc/56/68/57/620566857.db2.gz FKAOVEGIBNDGIP-ALCCZGGFSA-N 0 0 270.284 3.003 50 30 CGEARN Cc1nc(C)c(/C=C\C(=O)c2coc(C(C)C)n2)o1 ZINC000864087319 629764062 /nfs/dbraw/zinc/76/40/62/629764062.db2.gz SNEOLQJAGQSNHV-WAYWQWQTSA-N 0 0 260.293 3.299 50 30 CGEARN CN1c2ccccc2NC1=CC(=O)c1ccccc1 ZINC000105499798 638193911 /nfs/dbraw/zinc/19/39/11/638193911.db2.gz JNMWICFCQJJIES-WJDWOHSUSA-N 0 0 250.301 3.273 50 30 CGEARN O=C(/C=C\c1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000096551546 640832970 /nfs/dbraw/zinc/83/29/70/640832970.db2.gz FYPPFGYGLDIJDG-XQRVVYSFSA-N 0 0 270.259 3.451 50 30 CGEARN Cc1cnnn1-c1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000097994630 640889015 /nfs/dbraw/zinc/88/90/15/640889015.db2.gz FQAGEOFKCLWXLN-GHXNOFRVSA-N 0 0 289.338 3.472 50 30 CGEARN COc1ccc(F)cc1C(=O)/C=C\c1cccc(O)c1 ZINC000098003500 640890277 /nfs/dbraw/zinc/89/02/77/640890277.db2.gz NJAXTKOARVPWPB-ALCCZGGFSA-N 0 0 272.275 3.436 50 30 CGEARN Cc1ccc(C=NNc2cccc([N+](=O)[O-])c2)s1 ZINC000254478067 640912115 /nfs/dbraw/zinc/91/21/15/640912115.db2.gz JEDYQQCTALFJQN-UHFFFAOYSA-N 0 0 261.306 3.411 50 30 CGEARN C=C(C)C[C@H](C)C(=O)Nc1ccccc1[C@@H]1CCC(=O)N1 ZINC000585129108 799678952 /nfs/dbraw/zinc/67/89/52/799678952.db2.gz YCMSVHRULBNNNI-WFASDCNBSA-N 0 0 286.375 3.179 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC[C@@H](n3cccc3)C2)N=N1 ZINC000952881862 800687167 /nfs/dbraw/zinc/68/71/67/800687167.db2.gz QKBQCHGTXLFVCN-OAHLLOKOSA-N 0 0 298.390 3.007 50 30 CGEARN C#CCCC1(CCC(=O)NCC2CCC(F)(F)CC2)N=N1 ZINC000952880805 800687180 /nfs/dbraw/zinc/68/71/80/800687180.db2.gz ILVJIRBMCRHOEI-UHFFFAOYSA-N 0 0 297.349 3.284 50 30 CGEARN C#CCCC1(CCC(=O)N[C@H]2CCCc3occc32)N=N1 ZINC000952880967 800687325 /nfs/dbraw/zinc/68/73/25/800687325.db2.gz DCEVGZLXXDAPIQ-ZDUSSCGKSA-N 0 0 285.347 3.129 50 30 CGEARN C#CCCC1(CCC(=O)N2CC(c3ccc(F)cc3)C2)N=N1 ZINC000952881439 800687781 /nfs/dbraw/zinc/68/77/81/800687781.db2.gz MZCZULAAOBKCGN-UHFFFAOYSA-N 0 0 299.349 3.107 50 30 CGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CSc1ccncc1 ZINC001506400015 937989544 /nfs/dbraw/zinc/98/95/44/937989544.db2.gz SIVRRRLKOCFPLE-ZIAGYGMSSA-N 0 0 288.416 3.295 50 30 CGEARN C=CCN(Cc1ccc(C)s1)Cc1nnc(C)s1 ZINC001506403070 937989713 /nfs/dbraw/zinc/98/97/13/937989713.db2.gz QLLXSWSVRGBOCG-UHFFFAOYSA-N 0 0 279.434 3.405 50 30 CGEARN Cc1cc(C)c(C#N)c(NCc2cc(CC(C)C)no2)n1 ZINC001506408100 937989756 /nfs/dbraw/zinc/98/97/56/937989756.db2.gz BJBZXPWUEXDIFX-UHFFFAOYSA-N 0 0 284.363 3.369 50 30 CGEARN N#CCC[C@H](C#N)Cn1ccc(-c2cccs2)n1 ZINC000096484750 230381238 /nfs/dbraw/zinc/38/12/38/230381238.db2.gz XJTXBHJADGMCNI-LLVKDONJSA-N 0 0 256.334 3.055 50 30 CGEARN N#Cc1ccsc1NC(=O)/C=C\c1ccccc1F ZINC000096585768 230385947 /nfs/dbraw/zinc/38/59/47/230385947.db2.gz XXYOUGFKORIRFW-WAYWQWQTSA-N 0 0 272.304 3.411 50 30 CGEARN N#Cc1cc(Cl)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000095704719 185017878 /nfs/dbraw/zinc/01/78/78/185017878.db2.gz UWYQYRKWCLHDFJ-UHFFFAOYSA-N 0 0 275.651 3.307 50 30 CGEARN Cn1c2ccccc2nc1C(=O)/C=C\c1ccc(C#N)cc1 ZINC000096891350 185125105 /nfs/dbraw/zinc/12/51/05/185125105.db2.gz SKTKWZNHEXMESK-KHPPLWFESA-N 0 0 287.322 3.341 50 30 CGEARN Cc1ccc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)s1 ZINC000096920148 185130292 /nfs/dbraw/zinc/13/02/92/185130292.db2.gz NLTLITCFPUKVJA-WAYWQWQTSA-N 0 0 299.351 3.284 50 30 CGEARN O=C(/C=C\c1cccc(O)c1)c1ccc2c(c1)CCO2 ZINC000096939849 185134102 /nfs/dbraw/zinc/13/41/02/185134102.db2.gz VELAOOBCSNDURI-XQRVVYSFSA-N 0 0 266.296 3.223 50 30 CGEARN CC(/C=N/N1CCN(c2ccccc2)CC1)=C/c1ccco1 ZINC000000028637 136391240 /nfs/dbraw/zinc/39/12/40/136391240.db2.gz AICSVHKDXCXLGP-UOHONPKESA-N 0 0 295.386 3.491 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000004750909 529774951 /nfs/dbraw/zinc/77/49/51/529774951.db2.gz NFAMXXQBELSZBJ-LFIBNONCSA-N 0 0 284.319 3.107 50 30 CGEARN CCC(NC(=O)ON=C(C)C)(C(F)(F)F)C(F)(F)F ZINC000004474835 282307903 /nfs/dbraw/zinc/30/79/03/282307903.db2.gz IGVWQLDMFVFDJN-UHFFFAOYSA-N 0 0 294.195 3.382 50 30 CGEARN N=C(NOC(=O)CC1CCCCC1)c1ccc(Cl)cc1 ZINC000004802472 344860091 /nfs/dbraw/zinc/86/00/91/344860091.db2.gz LCCIRESDTQRNPV-UHFFFAOYSA-N 0 0 294.782 3.474 50 30 CGEARN COc1ccccc1/C=C/C=C1/CCc2c(cnn2C)C1=O ZINC000065594912 345275628 /nfs/dbraw/zinc/27/56/28/345275628.db2.gz AHWSYGYLBFLGEV-USFPABIYSA-N 0 0 294.354 3.197 50 30 CGEARN Cc1cccc(N(CCC#N)C(=O)Cc2cccnc2)c1C ZINC000072287483 345408114 /nfs/dbraw/zinc/40/81/14/345408114.db2.gz MCGFOBLHPXEGPB-UHFFFAOYSA-N 0 0 293.370 3.188 50 30 CGEARN CC(C)C[C@H](C#N)NC(=O)c1ccc(F)cc1Cl ZINC000071186265 345402779 /nfs/dbraw/zinc/40/27/79/345402779.db2.gz CQINGKAHOUQIDX-SNVBAGLBSA-N 0 0 268.719 3.147 50 30 CGEARN N/C(=N\O)c1cc(-c2cccc(C(F)(F)F)c2F)ccn1 ZINC000117578640 345985016 /nfs/dbraw/zinc/98/50/16/345985016.db2.gz BHYKKVZOEGHBMY-UHFFFAOYSA-N 0 0 299.227 3.001 50 30 CGEARN Cc1c(Cl)cccc1C(=O)N(C)c1cc(C#N)ccn1 ZINC000225607708 346304835 /nfs/dbraw/zinc/30/48/35/346304835.db2.gz MCGLCXMDQCFZBV-UHFFFAOYSA-N 0 0 285.734 3.192 50 30 CGEARN COc1ccccc1C(=O)C[C@H]1CC(=O)C=C(C)C1 ZINC000261361154 346402894 /nfs/dbraw/zinc/40/28/94/346402894.db2.gz VANWRYCMVHFXBQ-GFCCVEGCSA-N 0 0 258.317 3.193 50 30 CGEARN CCCCCCCCn1c(C)cc(=O)n(C(C)(C)C)c1=O ZINC000100292331 185711245 /nfs/dbraw/zinc/71/12/45/185711245.db2.gz MBQGMSWVCHYJLY-UHFFFAOYSA-N 0 0 294.439 3.434 50 30 biogenic CGEARN C=C(Br)CCc1ccccc1OC(C)=O ZINC000085650705 179110696 /nfs/dbraw/zinc/11/06/96/179110696.db2.gz MLXQEAROKJEYEZ-UHFFFAOYSA-N 0 0 269.138 3.453 50 30 CGEARN COc1cccc(/C=N/c2ccc(Cl)cn2)c1O ZINC000100370756 185714191 /nfs/dbraw/zinc/71/41/91/185714191.db2.gz UYAFBJARVAFYKG-VIZOYTHASA-N 0 0 262.696 3.200 50 30 CGEARN CC(C)n1nccc1/C=C/C(=O)c1cccc2c1OCO2 ZINC000585136192 346725159 /nfs/dbraw/zinc/72/51/59/346725159.db2.gz VLWMDAMWDHIHPD-VOTSOKGWSA-N 0 0 284.315 3.089 50 30 CGEARN Cn1c2ccccc2sc1=NN=Cc1ccc(C#N)cc1 ZINC000606347190 348176559 /nfs/dbraw/zinc/17/65/59/348176559.db2.gz OCXBIPPKXOVIKV-UHFFFAOYSA-N 0 0 292.367 3.046 50 30 CGEARN COc1ccc(/C=C2\CCC/C(=C\C=NN(C)C)C2=O)cc1 ZINC000606347705 348176301 /nfs/dbraw/zinc/17/63/01/348176301.db2.gz NAEHZEKETLQJLO-NDNVWSMNSA-N 0 0 298.386 3.305 50 30 CGEARN N#Cc1ccc(C2CCN(C/C(Cl)=C\Cl)CC2)nc1 ZINC000606445855 348184616 /nfs/dbraw/zinc/18/46/16/348184616.db2.gz BLFLJOZOSJYDIH-NTUHNPAUSA-N 0 0 296.201 3.452 50 30 CGEARN C[C@@H]1CN([C@H](C#N)c2cccc(Cl)c2Cl)CCO1 ZINC000106540682 186126525 /nfs/dbraw/zinc/12/65/25/186126525.db2.gz AACRHGBJUGBSAK-BXKDBHETSA-N 0 0 285.174 3.279 50 30 CGEARN N#CCSc1nc2ccccc2c(=O)n1C1CCCC1 ZINC000001877251 283054283 /nfs/dbraw/zinc/05/42/83/283054283.db2.gz GVYOJOUVCITTFM-UHFFFAOYSA-N 0 0 285.372 3.127 50 30 CGEARN N#Cc1c(Cl)nsc1N[C@@H]1COc2ccccc21 ZINC000058544972 283074662 /nfs/dbraw/zinc/07/46/62/283074662.db2.gz ITKXMMXFNVCKIN-SECBINFHSA-N 0 0 277.736 3.214 50 30 CGEARN N#Cc1ccc(C(=O)Nc2cccc3ncccc32)cc1 ZINC000007757890 283133494 /nfs/dbraw/zinc/13/34/94/283133494.db2.gz AMBHLJUUUGSJJZ-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN N#Cc1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1 ZINC000032743504 283181483 /nfs/dbraw/zinc/18/14/83/283181483.db2.gz XQMYJUCLWNKUMD-ZDUSSCGKSA-N 0 0 295.298 3.402 50 30 CGEARN N#Cc1cnc2c(Cl)cc([N+](=O)[O-])cc2c1Cl ZINC000016697815 283238887 /nfs/dbraw/zinc/23/88/87/283238887.db2.gz MPJQECCTXQJBOS-UHFFFAOYSA-N 0 0 268.059 3.321 50 30 CGEARN CN1c2ccc(Cl)cc2C(=O)N[C@H]1c1ccc(C#N)cc1 ZINC000000090835 283263530 /nfs/dbraw/zinc/26/35/30/283263530.db2.gz QTMWOUWMBGVQCI-OAHLLOKOSA-N 0 0 297.745 3.090 50 30 CGEARN Cc1ccc(NC(=S)NC2CCCCC2)cc1C#N ZINC000000042094 368276001 /nfs/dbraw/zinc/27/60/01/368276001.db2.gz YMSKUFBVUJRUMY-UHFFFAOYSA-N 0 0 273.405 3.486 50 30 CGEARN COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OC(C)=O ZINC000000062365 368280704 /nfs/dbraw/zinc/28/07/04/368280704.db2.gz KOXXTXYUTDEJOK-YBFXNURJSA-N 0 0 294.310 3.243 50 30 CGEARN N#Cc1ccc(OCc2noc(-c3ccsc3)n2)cc1 ZINC000000107679 368292581 /nfs/dbraw/zinc/29/25/81/368292581.db2.gz MVJIDEPADKLGSJ-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN CCOC(=O)[C@H](C#N)Cc1c(C)c(C)c(C)c(C)c1C ZINC000000137754 368299618 /nfs/dbraw/zinc/29/96/18/368299618.db2.gz XHZUMSSYHRIHJQ-HNNXBMFYSA-N 0 0 273.376 3.474 50 30 CGEARN N#Cc1c(OCC(F)(F)F)cccc1OCC(F)(F)F ZINC000000162066 368305935 /nfs/dbraw/zinc/30/59/35/368305935.db2.gz YVHZUTZJZUYWBO-UHFFFAOYSA-N 0 0 299.170 3.440 50 30 CGEARN COc1ccc(/C=N/c2ccc(NC(C)=O)cc2)cc1 ZINC000000246070 368324085 /nfs/dbraw/zinc/32/40/85/368324085.db2.gz WETLYFZXYMPDDP-GZTJUZNOSA-N 0 0 268.316 3.404 50 30 biogenic CGEARN CC(=O)N(C)c1ccc(/N=C/c2cccs2)cc1 ZINC000000444024 368367784 /nfs/dbraw/zinc/36/77/84/368367784.db2.gz RBSPNZPZLJMYNM-XNTDXEJSSA-N 0 0 258.346 3.481 50 30 CGEARN CCOc1cc(C=O)ccc1OCc1ccccc1C#N ZINC000000454926 368369431 /nfs/dbraw/zinc/36/94/31/368369431.db2.gz HOKPDHFOLUWOOL-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN COc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000000263491 368328164 /nfs/dbraw/zinc/32/81/64/368328164.db2.gz BCPIVQSQMPIYNG-UHFFFAOYSA-N 0 0 298.367 3.369 50 30 CGEARN C=C(CS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000000339646 368343080 /nfs/dbraw/zinc/34/30/80/368343080.db2.gz HRTGRZSAMSNPEK-UHFFFAOYSA-N 0 0 258.342 3.174 50 30 CGEARN CNc1oc(Cc2cccc3ccccc32)nc1C#N ZINC000000387705 368354967 /nfs/dbraw/zinc/35/49/67/368354967.db2.gz OGTJYRJYARNVAZ-UHFFFAOYSA-N 0 0 263.300 3.332 50 30 CGEARN Cc1ccc(C)c(OCC(=O)Nc2cccc(C#N)c2)c1 ZINC000000559813 368388086 /nfs/dbraw/zinc/38/80/86/368388086.db2.gz VYMSTTFKGGHMFS-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN Cc1cccc(C)c1OCC(=O)Nc1ccccc1C#N ZINC000000587180 368389964 /nfs/dbraw/zinc/38/99/64/368389964.db2.gz WBAMRYTUOKTJSP-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN Cc1ccc(S(=O)(=O)OC2CCCCC2)cc1 ZINC000001711873 368433843 /nfs/dbraw/zinc/43/38/43/368433843.db2.gz OHHPZPDQZMUTCA-UHFFFAOYSA-N 0 0 254.351 3.033 50 30 CGEARN C=CCNc1nc([C@H]2COc3ccccc3O2)cs1 ZINC000001820537 368439349 /nfs/dbraw/zinc/43/93/49/368439349.db2.gz RMUQRTIUAGPJRR-CYBMUJFWSA-N 0 0 274.345 3.254 50 30 CGEARN N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1O ZINC000002652204 368470569 /nfs/dbraw/zinc/47/05/69/368470569.db2.gz XNGZZMVQLCZITG-UHFFFAOYSA-N 0 0 287.702 3.274 50 30 CGEARN N#CCOC(=O)c1sc2ccccc2c1Cl ZINC000003279951 368500706 /nfs/dbraw/zinc/50/07/06/368500706.db2.gz DLYISBLFIIXTGK-UHFFFAOYSA-N 0 0 251.694 3.235 50 30 CGEARN Cc1ccc(NN=C(C#N)C(=N)N2CCCCCC2)cc1 ZINC000002904280 368486231 /nfs/dbraw/zinc/48/62/31/368486231.db2.gz QYMPACHMHMQLTD-NAJJLZLLSA-N 0 0 283.379 3.140 50 30 CGEARN CSc1ncccc1C(=O)OCc1ccc(C#N)cc1 ZINC000003262896 368498772 /nfs/dbraw/zinc/49/87/72/368498772.db2.gz WLHYLOCAUPRATP-UHFFFAOYSA-N 0 0 284.340 3.032 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC ZINC000003881970 368522590 /nfs/dbraw/zinc/52/25/90/368522590.db2.gz UNWOWTCKYWIPPH-YCRREMRBSA-N 0 0 284.311 3.306 50 30 biogenic CGEARN COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000004042308 368528563 /nfs/dbraw/zinc/52/85/63/368528563.db2.gz RTCVAWRRHHSOCC-NYYWCZLTSA-N 0 0 254.285 3.297 50 30 biogenic,in-vitro CGEARN C=CCO/N=C/c1c[nH]c2ccc(Br)cc12 ZINC000004107033 368531423 /nfs/dbraw/zinc/53/14/23/368531423.db2.gz KRUIVAMDACDYDM-OVCLIPMQSA-N 0 0 279.137 3.467 50 30 CGEARN CC1=C(c2ccccc2)N(c2ccccc2)C(=O)C1=O ZINC000004114193 368532122 /nfs/dbraw/zinc/53/21/22/368532122.db2.gz JNWURRGBROLASV-UHFFFAOYSA-N 0 0 263.296 3.034 50 30 CGEARN C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C ZINC000003485785 368509061 /nfs/dbraw/zinc/50/90/61/368509061.db2.gz MKZQPAOJNJDZOB-QMMMGPOBSA-N 0 0 278.768 3.140 50 30 CGEARN C/C(=N\N=C\c1ccccc1O)c1ccc([N+](=O)[O-])cc1 ZINC000004579642 368551837 /nfs/dbraw/zinc/55/18/37/368551837.db2.gz BBQNJQAYNQEVQE-OTYYAQKOSA-N 0 0 283.287 3.144 50 30 CGEARN Cc1ccsc1/C=N/c1ccc(N)c([N+](=O)[O-])c1 ZINC000004621222 368552675 /nfs/dbraw/zinc/55/26/75/368552675.db2.gz LRERYICNKDIZIY-VGOFMYFVSA-N 0 0 261.306 3.298 50 30 CGEARN C[C@H](Oc1ccc(/C=N/n2cnnc2)cc1)c1ccccc1 ZINC000004614445 368553046 /nfs/dbraw/zinc/55/30/46/368553046.db2.gz GXVBMGOHZDTUKM-HXJASHHUSA-N 0 0 292.342 3.300 50 30 CGEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O ZINC000004599038 368553420 /nfs/dbraw/zinc/55/34/20/368553420.db2.gz ZQWXHHHOFYAJDU-UHFFFAOYSA-N 0 0 294.306 3.254 50 30 CGEARN CCC(CC)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004353144 368544647 /nfs/dbraw/zinc/54/46/47/368544647.db2.gz JSDIYPWOZUVCKW-UHFFFAOYSA-N 0 0 266.257 3.091 50 30 CGEARN N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000004565498 368550480 /nfs/dbraw/zinc/55/04/80/368550480.db2.gz ZQEJYTZMWPPNAW-FNORWQNLSA-N 0 0 277.279 3.183 50 30 CGEARN Cc1cccc(C(=O)OCc2cccc(C#N)c2)c1[N+](=O)[O-] ZINC000011322092 368590324 /nfs/dbraw/zinc/59/03/24/368590324.db2.gz NHCILYCACOLLCG-UHFFFAOYSA-N 0 0 296.282 3.132 50 30 CGEARN C/C(=N\NC(=S)Nc1ccccc1)c1cccs1 ZINC000012362601 368609396 /nfs/dbraw/zinc/60/93/96/368609396.db2.gz YRGSGWYRBFTXOU-XNTDXEJSSA-N 0 0 275.402 3.459 50 30 CGEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3ccsc32)c1 ZINC000012361992 368609541 /nfs/dbraw/zinc/60/95/41/368609541.db2.gz FJYBPTSVGKHZHP-ZDUSSCGKSA-N 0 0 283.352 3.234 50 30 CGEARN COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 ZINC000012662276 368622860 /nfs/dbraw/zinc/62/28/60/368622860.db2.gz LNLRZAXYLVIPKL-SXGWCWSVSA-N 0 0 282.295 3.320 50 30 biogenic CGEARN CN(C)/C=C1\C(=O)c2ccccc2[C@H]1c1ccccc1 ZINC000012861323 368631043 /nfs/dbraw/zinc/63/10/43/368631043.db2.gz FWTFNAMUEBLLSF-TXQCQQFXSA-N 0 0 263.340 3.460 50 30 CGEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)SC1=S ZINC000013771051 368666838 /nfs/dbraw/zinc/66/68/38/368666838.db2.gz AXXFISISNDZGMJ-XFXZXTDPSA-N 0 0 291.397 3.082 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccccc2O)cc1 ZINC000013483570 368654561 /nfs/dbraw/zinc/65/45/61/368654561.db2.gz DPALPZWFXXPWMO-DHZHZOJOSA-N 0 0 254.285 3.297 50 30 CGEARN C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cccc(N)c1 ZINC000013544462 368655820 /nfs/dbraw/zinc/65/58/20/368655820.db2.gz WDZBHAJXLZOEPE-XDHOZWIPSA-N 0 0 298.415 3.288 50 30 CGEARN Cc1nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2o1 ZINC000015540154 368697546 /nfs/dbraw/zinc/69/75/46/368697546.db2.gz DFBMBDFFWHCASM-UHFFFAOYSA-N 0 0 277.283 3.260 50 30 CGEARN C[C@@H]1CCC[C@H](C)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000016193574 368710424 /nfs/dbraw/zinc/71/04/24/368710424.db2.gz VXXGNZRDKIFFIC-DGOSSHJLSA-N 0 0 261.325 3.192 50 30 CGEARN N#Cc1ccc(COC(=O)c2ccc(Cl)cc2N)cc1 ZINC000014074255 368674480 /nfs/dbraw/zinc/67/44/80/368674480.db2.gz AUOOKSAUGZDWPL-UHFFFAOYSA-N 0 0 286.718 3.151 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000014849696 368685517 /nfs/dbraw/zinc/68/55/17/368685517.db2.gz RIOAUFQKAVGSFP-UHFFFAOYSA-N 0 0 285.368 3.086 50 30 CGEARN CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1ocnc1C ZINC000019742598 368762754 /nfs/dbraw/zinc/76/27/54/368762754.db2.gz NTHODTSAQHOJDZ-CQSZACIVSA-N 0 0 296.370 3.275 50 30 CGEARN COc1ccc(F)cc1C(=O)/C=C/c1cccc(O)c1 ZINC000023609426 368823251 /nfs/dbraw/zinc/82/32/51/368823251.db2.gz NJAXTKOARVPWPB-FNORWQNLSA-N 0 0 272.275 3.436 50 30 CGEARN C=CCN(Cc1cccs1)C(=O)Nc1cc(C)on1 ZINC000024535745 368831291 /nfs/dbraw/zinc/83/12/91/368831291.db2.gz AMKBXVLHDIZKSV-UHFFFAOYSA-N 0 0 277.349 3.265 50 30 CGEARN CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2 ZINC000019925748 368786334 /nfs/dbraw/zinc/78/63/34/368786334.db2.gz QKHPWRLFCMGPBM-UHFFFAOYSA-N 0 0 273.380 3.263 50 30 CGEARN Cc1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1 ZINC000026688716 368862315 /nfs/dbraw/zinc/86/23/15/368862315.db2.gz JRVWKPCNSDRHKJ-UHFFFAOYSA-N 0 0 281.359 3.314 50 30 CGEARN CCCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000031103482 368911237 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/nfs/dbraw/zinc/67/66/30/368676630.db2.gz OLCRCNLNJKKQBB-YBEGLDIGSA-N 0 0 288.306 3.211 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNNc1ccccc1 ZINC000018077140 368738056 /nfs/dbraw/zinc/73/80/56/368738056.db2.gz HOQAYVINRJASEB-YAJBTMAUSA-N 0 0 292.342 3.123 50 30 CGEARN C=C(Cl)COC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000022988450 368814870 /nfs/dbraw/zinc/81/48/70/368814870.db2.gz HBKGHCMZOLANBV-UHFFFAOYSA-N 0 0 290.706 3.160 50 30 CGEARN Cc1nnc(N(C)Cc2ccc(Cl)s2)c(C#N)c1C ZINC000024054135 368827709 /nfs/dbraw/zinc/82/77/09/368827709.db2.gz WJZURQIGAZITKH-UHFFFAOYSA-N 0 0 292.795 3.316 50 30 CGEARN Cc1ccc(O[C@H](C)C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000028830042 368889082 /nfs/dbraw/zinc/88/90/82/368889082.db2.gz SMZMHEXCWPUWLJ-CQSZACIVSA-N 0 0 295.338 3.377 50 30 CGEARN CCOCc1ccccc1CNc1nnc(C)c(C)c1C#N ZINC000030518031 368903226 /nfs/dbraw/zinc/90/32/26/368903226.db2.gz IKQOBRPVPZONTQ-UHFFFAOYSA-N 0 0 296.374 3.114 50 30 CGEARN CCOC(=O)c1ccc(NC(=NC)c2cccs2)cc1 ZINC000025571717 368849388 /nfs/dbraw/zinc/84/93/88/368849388.db2.gz GQPYJNJBCOFXLF-UHFFFAOYSA-N 0 0 288.372 3.223 50 30 CGEARN O=C(/C=C\c1ccc2c(c1)OCCO2)c1ccc(O)cc1 ZINC000034718623 368978304 /nfs/dbraw/zinc/97/83/04/368978304.db2.gz FEEYXEFILMOOBD-XFSBKJJWSA-N 0 0 282.295 3.060 50 30 CGEARN C=CCNC(=O)c1oc2ccc(CCC(C)=O)cc2c1C ZINC000032999826 368955053 /nfs/dbraw/zinc/95/50/53/368955053.db2.gz WPPUXTCEXQWNGP-UHFFFAOYSA-N 0 0 285.343 3.179 50 30 CGEARN C=CCNC(=O)c1sc2ncccc2c1-n1cccc1 ZINC000033059826 368956767 /nfs/dbraw/zinc/95/67/67/368956767.db2.gz BMLBDXRRAUQBAB-UHFFFAOYSA-N 0 0 283.356 3.003 50 30 CGEARN N#Cc1cccnc1NCC1(c2ccccc2)CCOCC1 ZINC000036394953 369021277 /nfs/dbraw/zinc/02/12/77/369021277.db2.gz JIOKFESCNHYLMK-UHFFFAOYSA-N 0 0 293.370 3.114 50 30 CGEARN C[C@H]1C[C@@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000042622035 369226936 /nfs/dbraw/zinc/22/69/36/369226936.db2.gz RAKBIQARDZJBKX-GUYCJALGSA-N 0 0 276.339 3.076 50 30 CGEARN N#Cc1ccccc1CC(=O)c1ccc(Cl)nc1 ZINC000043210265 369245548 /nfs/dbraw/zinc/24/55/48/369245548.db2.gz KOERSPONWRFUNT-UHFFFAOYSA-N 0 0 256.692 3.032 50 30 CGEARN COCc1ccccc1CNc1snc(Cl)c1C#N ZINC000044975333 369271984 /nfs/dbraw/zinc/27/19/84/369271984.db2.gz ZPTRJLJDMRLSFU-UHFFFAOYSA-N 0 0 293.779 3.427 50 30 CGEARN CC(C)(C)n1cc(C#N)cc1NC(=O)OCC(F)(F)F ZINC000047844078 369328647 /nfs/dbraw/zinc/32/86/47/369328647.db2.gz MTYWJIOBYGTZID-UHFFFAOYSA-N 0 0 289.257 3.226 50 30 CGEARN CCOc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000048038971 369334506 /nfs/dbraw/zinc/33/45/06/369334506.db2.gz WUHCBCJVLASJKF-UHFFFAOYSA-N 0 0 297.314 3.477 50 30 CGEARN C[C@H](Nc1ccc(C#N)cn1)c1ccc(F)cc1F ZINC000048373846 369345349 /nfs/dbraw/zinc/34/53/49/369345349.db2.gz PXVTZDYMYKKJHC-VIFPVBQESA-N 0 0 259.259 3.405 50 30 CGEARN N#Cc1ccccc1CN1CCN(c2ccc(F)cc2)CC1 ZINC000058324178 369563076 /nfs/dbraw/zinc/56/30/76/369563076.db2.gz RMGGHDLEVHHGQU-UHFFFAOYSA-N 0 0 295.361 3.020 50 30 CGEARN Cc1csc(CCNc2ccc(C#N)cc2F)n1 ZINC000058356730 369565082 /nfs/dbraw/zinc/56/50/82/369565082.db2.gz KGXAUVGOGAMKEH-UHFFFAOYSA-N 0 0 261.325 3.117 50 30 CGEARN C=CCN1CCN(C(=O)c2cccc(C)c2)c2cccnc21 ZINC000064663120 369660095 /nfs/dbraw/zinc/66/00/95/369660095.db2.gz VUAPLHCFTVUZIE-UHFFFAOYSA-N 0 0 293.370 3.043 50 30 CGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1n[nH]c2ccccc21 ZINC000067884346 369734701 /nfs/dbraw/zinc/73/47/01/369734701.db2.gz PYLJHWPJUVZQDE-CHWSQXEVSA-N 0 0 281.359 3.298 50 30 CGEARN C=CCN(CC=C)C(=O)COc1cccc2ccccc21 ZINC000072645113 369833247 /nfs/dbraw/zinc/83/32/47/369833247.db2.gz WEXFDNZOKGWPAV-UHFFFAOYSA-N 0 0 281.355 3.419 50 30 CGEARN C=C(C)CN(CC)C(=O)N[C@H](CC)c1ccncc1 ZINC000074438007 369877660 /nfs/dbraw/zinc/87/76/60/369877660.db2.gz BMNOSMKRRSFHMO-CQSZACIVSA-N 0 0 261.369 3.140 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000075128042 369895807 /nfs/dbraw/zinc/89/58/07/369895807.db2.gz YNVVUSRHQHAHPU-UHFFFAOYSA-N 0 0 293.323 3.033 50 30 CGEARN CCN(CCC#N)C(=O)[C@@H](C)CCc1cccc(F)c1 ZINC000084774705 370014668 /nfs/dbraw/zinc/01/46/68/370014668.db2.gz NZCAWFQFFXDFMY-ZDUSSCGKSA-N 0 0 276.355 3.157 50 30 CGEARN COc1nc(C(=O)OCC2(CC#N)CC2)cc2ccccc21 ZINC000096442791 370211770 /nfs/dbraw/zinc/21/17/70/370211770.db2.gz IEQGICKDRQPMTR-UHFFFAOYSA-N 0 0 296.326 3.094 50 30 CGEARN C=CCC[C@H](C)Nc1ccc2c(c1)NC(=O)CS2 ZINC000097113331 370227688 /nfs/dbraw/zinc/22/76/88/370227688.db2.gz LBLHIJNEOOHVDG-JTQLQIEISA-N 0 0 262.378 3.497 50 30 CGEARN CC(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1 ZINC000095438202 370194036 /nfs/dbraw/zinc/19/40/36/370194036.db2.gz AUHAGIBGBFNMQP-UHFFFAOYSA-N 0 0 271.316 3.016 50 30 CGEARN CC#CCCNC(=O)Nc1cccc(Cl)c1C ZINC000095466997 370197933 /nfs/dbraw/zinc/19/79/33/370197933.db2.gz ZJTWYQUEKZXJOY-UHFFFAOYSA-N 0 0 250.729 3.183 50 30 CGEARN CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000100010785 370269443 /nfs/dbraw/zinc/26/94/43/370269443.db2.gz SQNZLBOJCWQLGQ-UHFFFAOYSA-N 0 0 296.182 3.394 50 30 CGEARN O=C(/C=C/NCc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000100405257 370278337 /nfs/dbraw/zinc/27/83/37/370278337.db2.gz OYWODZXJULYCJP-SNAWJCMRSA-N 0 0 297.198 3.440 50 30 CGEARN CC1(C)CC(=O)C(=CNC2CCCCCC2)C(=O)C1 ZINC000100442915 370279026 /nfs/dbraw/zinc/27/90/26/370279026.db2.gz FPXVJKSMWSYIIY-UHFFFAOYSA-N 0 0 263.381 3.141 50 30 CGEARN CC1=CC(=O)C(=CNc2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000100750425 370282305 /nfs/dbraw/zinc/28/23/05/370282305.db2.gz PRRXYOCVLHVEHK-RMKNXTFCSA-N 0 0 298.125 3.319 50 30 CGEARN CC1=CC(=O)C(=CNc2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000101489429 370289040 /nfs/dbraw/zinc/28/90/40/370289040.db2.gz PRRXYOCVLHVEHK-TWGQIWQCSA-N 0 0 298.125 3.319 50 30 CGEARN CC(=NNc1ccccc1)/C(=N/O)n1cnc2ccccc21 ZINC000103555710 370332206 /nfs/dbraw/zinc/33/22/06/370332206.db2.gz UPHJUXDKWJYLCP-XINTZDSYSA-N 0 0 293.330 3.160 50 30 CGEARN CC[C@H](CC#N)NC(=O)Nc1ccc(C(C)=O)c(Cl)c1 ZINC000162297392 372385602 /nfs/dbraw/zinc/38/56/02/372385602.db2.gz SFQCAFKLJXJMSH-SNVBAGLBSA-N 0 0 293.754 3.356 50 30 CGEARN CC[C@H](NC(=O)c1ccccc1C#N)c1ccc(C)cn1 ZINC000244633248 189908119 /nfs/dbraw/zinc/90/81/19/189908119.db2.gz FZTGQIAOTWMARC-HNNXBMFYSA-N 0 0 279.343 3.143 50 30 CGEARN Cc1c(Nc2ncccc2C#N)cnn1C1CCCC1 ZINC000302873948 373991809 /nfs/dbraw/zinc/99/18/09/373991809.db2.gz DPIVEOOZFYOBHV-UHFFFAOYSA-N 0 0 267.336 3.317 50 30 CGEARN Cc1ccc2c(c1)CC[C@H](C(=O)Nc1ccccc1C#N)O2 ZINC000253428133 189991827 /nfs/dbraw/zinc/99/18/27/189991827.db2.gz CBMZWJSUGGMQSR-QGZVFWFLSA-N 0 0 292.338 3.199 50 30 CGEARN CC1(C)C[C@@H]1c1nnc(COc2ccccc2C#N)o1 ZINC000521393799 375874499 /nfs/dbraw/zinc/87/44/99/375874499.db2.gz GFCKRCCDNCQMBW-LLVKDONJSA-N 0 0 269.304 3.034 50 30 CGEARN C=CCN(Cc1c[nH]c2nccnc12)c1ccccc1 ZINC000225424455 376308541 /nfs/dbraw/zinc/30/85/41/376308541.db2.gz HZNDJCLMOJLKDO-UHFFFAOYSA-N 0 0 264.332 3.151 50 30 CGEARN S=C1N=NC(C2CCCCC2)N1N=Cc1ccco1 ZINC000244898892 376798467 /nfs/dbraw/zinc/79/84/67/376798467.db2.gz ZDKVWSSLOJIXBO-UHFFFAOYSA-N 0 0 276.365 3.090 50 30 CGEARN COc1cc(C=Nc2ccccc2)ccc1OC(C)=O ZINC000252460669 377624084 /nfs/dbraw/zinc/62/40/84/377624084.db2.gz HGTQJOHHKJKCLH-UHFFFAOYSA-N 0 0 269.300 3.371 50 30 CGEARN Cc1cc(C)n(N=Cc2ccc(C(C)C)cc2)c(=O)c1C#N ZINC000252460617 377624311 /nfs/dbraw/zinc/62/43/11/377624311.db2.gz GVCSOAOUUKYUOS-UHFFFAOYSA-N 0 0 293.370 3.342 50 30 CGEARN Cc1c(Cl)cnc(N[C@H](C)c2ccncc2)c1C#N ZINC000252493938 377632737 /nfs/dbraw/zinc/63/27/37/377632737.db2.gz NGTFORQTOLLMLT-SNVBAGLBSA-N 0 0 272.739 3.483 50 30 CGEARN O=C(NC1CCCCC1)ON=Cc1ccc(F)cc1 ZINC000252605379 377640552 /nfs/dbraw/zinc/64/05/52/377640552.db2.gz GKDNEZYNAVBCCD-UHFFFAOYSA-N 0 0 264.300 3.219 50 30 CGEARN Cc1ccccc1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000252634347 377644965 /nfs/dbraw/zinc/64/49/65/377644965.db2.gz WMOPNEZYBJROQC-UHFFFAOYSA-N 0 0 284.271 3.383 50 30 CGEARN COc1ccccc1CCC(=O)N[C@@](C)(C#N)C(C)(C)C ZINC000253425673 377694279 /nfs/dbraw/zinc/69/42/79/377694279.db2.gz XACBCTKNGHKKHQ-KRWDZBQOSA-N 0 0 288.391 3.072 50 30 CGEARN CCOc1cccc(C=NN2[C@H](C)CCC[C@@H]2C)c1O ZINC000254311491 377705760 /nfs/dbraw/zinc/70/57/60/377705760.db2.gz FTEVQEDNQWHMKG-BETUJISGSA-N 0 0 276.380 3.388 50 30 CGEARN CCCCC(C)=NNC(=S)NCCc1ccccc1 ZINC000254294686 377705676 /nfs/dbraw/zinc/70/56/76/377705676.db2.gz RIXAWCSUJSBWKU-UHFFFAOYSA-N 0 0 277.437 3.259 50 30 CGEARN C[C@H](ON=Cc1ccccc1)C(=O)NC1CCCCCC1 ZINC000254761407 377713311 /nfs/dbraw/zinc/71/33/11/377713311.db2.gz YNCRPOJDWRJRPJ-AWEZNQCLSA-N 0 0 288.391 3.265 50 30 CGEARN CC(=O)Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000061191 169522420 /nfs/dbraw/zinc/52/24/20/169522420.db2.gz IMXKJMANWWMXIO-MHWRWJLKSA-N 0 0 283.287 3.304 50 30 CGEARN NC(=O)c1ccccc1/N=C/c1cccc(Cl)c1 ZINC000000298009 169600903 /nfs/dbraw/zinc/60/09/03/169600903.db2.gz NLRFWHLBLZPBCZ-RQZCQDPDSA-N 0 0 258.708 3.190 50 30 CGEARN CCCn1cc(NC(=O)Nc2ccc(CC#N)cc2)cn1 ZINC000081055530 177762640 /nfs/dbraw/zinc/76/26/40/177762640.db2.gz GFORZTVSMGBYKL-UHFFFAOYSA-N 0 0 283.335 3.003 50 30 CGEARN C=CCNC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1 ZINC000002948196 256871030 /nfs/dbraw/zinc/87/10/30/256871030.db2.gz SMOWIYACDSMUPZ-QGZVFWFLSA-N 0 0 277.367 3.295 50 30 CGEARN CC(=O)Nc1cccc(Oc2ccc(C#N)c(C#N)c2)c1 ZINC000000578975 169672475 /nfs/dbraw/zinc/67/24/75/169672475.db2.gz CIFODBPRXGYFGM-UHFFFAOYSA-N 0 0 277.283 3.181 50 30 CGEARN CN(C)c1ccc(Oc2cc(C#N)cc(C#N)c2)cc1 ZINC000000968564 169683441 /nfs/dbraw/zinc/68/34/41/169683441.db2.gz UIMNXWDVIMBFBU-UHFFFAOYSA-N 0 0 263.300 3.288 50 30 CGEARN Cc1cc(NC(=O)c2cccc(C#N)c2)n(C(C)(C)C)n1 ZINC000032931766 291964433 /nfs/dbraw/zinc/96/44/33/291964433.db2.gz BMARLMQOILZGCV-UHFFFAOYSA-N 0 0 282.347 3.071 50 30 CGEARN Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C#N)cc2)c1 ZINC000003322563 391917669 /nfs/dbraw/zinc/91/76/69/391917669.db2.gz QHHMEUYISPVTIF-UHFFFAOYSA-N 0 0 293.322 3.215 50 30 CGEARN CSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1 ZINC000004660062 391920914 /nfs/dbraw/zinc/92/09/14/391920914.db2.gz XJDULMCMDXPILG-TWGQIWQCSA-N 0 0 253.323 3.159 50 30 CGEARN C/C(=N\OC(=O)COc1ccccc1)c1ccc(C)cc1 ZINC000020357355 391939933 /nfs/dbraw/zinc/93/99/33/391939933.db2.gz GOJSZXMJSZWLIB-NBVRZTHBSA-N 0 0 283.327 3.341 50 30 CGEARN CCCSc1nnc(NN=C(C)c2ccc(F)cc2)[nH]1 ZINC000007262854 391927331 /nfs/dbraw/zinc/92/73/31/391927331.db2.gz HNZLRSQYSXNNFT-SXGWCWSVSA-N 0 0 293.371 3.282 50 30 CGEARN C=CCNC(=O)N(CCc1ccccc1)Cc1cccnc1 ZINC000052497351 392080249 /nfs/dbraw/zinc/08/02/49/392080249.db2.gz FSJDWMIMGGXWGO-UHFFFAOYSA-N 0 0 295.386 3.022 50 30 CGEARN CCCN(CC#N)C(=O)Cc1cccc(C(F)(F)F)c1 ZINC000059934340 392120553 /nfs/dbraw/zinc/12/05/53/392120553.db2.gz QRHHMXRAIKYQNE-UHFFFAOYSA-N 0 0 284.281 3.010 50 30 CGEARN Cn1cc(C(=O)/C=C\c2ccccc2Br)cn1 ZINC000096298763 392248323 /nfs/dbraw/zinc/24/83/23/392248323.db2.gz OBKMTINJGCXXOJ-SREVYHEPSA-N 0 0 291.148 3.079 50 30 CGEARN COC(=O)c1ccc(/N=C/c2cccnc2Cl)c(F)c1 ZINC000100543080 392266971 /nfs/dbraw/zinc/26/69/71/392266971.db2.gz DSMBOIXJZDVGKD-QGMBQPNBSA-N 0 0 292.697 3.411 50 30 CGEARN CCc1nn2c(ncc(C#N)c2N)c1-c1cccc(Cl)c1 ZINC000101264635 392270277 /nfs/dbraw/zinc/27/02/77/392270277.db2.gz DTBAYIJYYDSINT-UHFFFAOYSA-N 0 0 297.749 3.066 50 30 CGEARN CC#CCOc1ccc([C@@H](C)OC(=O)C2CC2)cc1 ZINC000225608288 393012254 /nfs/dbraw/zinc/01/22/54/393012254.db2.gz CKBOIIQAMUQTAD-GFCCVEGCSA-N 0 0 258.317 3.103 50 30 CGEARN Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)s1 ZINC000103504175 397649038 /nfs/dbraw/zinc/64/90/38/397649038.db2.gz GPZUMQBCHLTSKH-LBPRGKRZSA-N 0 0 284.340 3.018 50 30 CGEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)c2cccs2)o1 ZINC000104257696 397650075 /nfs/dbraw/zinc/65/00/75/397650075.db2.gz FAFDTASHERKPPG-DGMVEKRQSA-N 0 0 285.324 3.255 50 30 CGEARN C#CCOC(=O)c1nc(-c2ccccc2)n2c1CCCCC2 ZINC000047732026 397634231 /nfs/dbraw/zinc/63/42/31/397634231.db2.gz BXDFEHKZACUSOJ-UHFFFAOYSA-N 0 0 294.354 3.067 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C/C=C\c1ccccc1[N+](=O)[O-] ZINC000211217640 397666518 /nfs/dbraw/zinc/66/65/18/397666518.db2.gz PCCNWYDHNPSZIE-KHPAHMTISA-N 0 0 297.314 3.089 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C\c1cccc(O)c1)CO2 ZINC000096993444 286385685 /nfs/dbraw/zinc/38/56/85/286385685.db2.gz CATGSUXPDOTSMB-GHXNOFRVSA-N 0 0 282.295 3.060 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C\c1cccc(F)c1)CO2 ZINC000096993443 286385813 /nfs/dbraw/zinc/38/58/13/286385813.db2.gz OPOUOJQYLDYRTP-GHXNOFRVSA-N 0 0 284.286 3.493 50 30 CGEARN N#Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1 ZINC000003354028 169881872 /nfs/dbraw/zinc/88/18/72/169881872.db2.gz QGTRZFWWLAELPX-UHFFFAOYSA-N 0 0 257.676 3.431 50 30 CGEARN CSc1ccc(CN=Nc2ccc(Cl)nn2)cc1 ZINC000004419350 169967396 /nfs/dbraw/zinc/96/73/96/169967396.db2.gz UJVXBMSSOXVVFL-RIYZIHGNSA-N 0 0 278.768 3.298 50 30 CGEARN CCn1c(S[C@@H](C)C#N)nnc1-c1cccs1 ZINC000004516527 169975884 /nfs/dbraw/zinc/97/58/84/169975884.db2.gz GRFBRWOLLMFFJI-QMMMGPOBSA-N 0 0 264.379 3.031 50 30 CGEARN COc1ccccc1/C=C/C(=O)Nc1ccc(CC#N)cc1 ZINC000004672385 169996194 /nfs/dbraw/zinc/99/61/94/169996194.db2.gz SGCJATLHXCIYSV-DHZHZOJOSA-N 0 0 292.338 3.413 50 30 CGEARN S=C(N/N=C/Cc1ccccc1)Nc1ccccc1 ZINC000004774624 170014998 /nfs/dbraw/zinc/01/49/98/170014998.db2.gz WXGZHKQTYXVHNC-FOWTUZBSSA-N 0 0 269.373 3.202 50 30 CGEARN COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)o2)c1C ZINC000004811839 170021511 /nfs/dbraw/zinc/02/15/11/170021511.db2.gz DJPYOFJTTXHCOP-BQYQJAHWSA-N 0 0 287.315 3.216 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccco2)cc1OC ZINC000004832423 170025898 /nfs/dbraw/zinc/02/58/98/170025898.db2.gz ZEHWMWZBLLSRRW-VOTSOKGWSA-N 0 0 258.273 3.193 50 30 CGEARN C#CCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000004839723 170027449 /nfs/dbraw/zinc/02/74/49/170027449.db2.gz FQIYBOGTOBQJME-UHFFFAOYSA-N 0 0 282.299 3.219 50 30 CGEARN C=CCSC(=N)C(C#N)=NNc1ccccc1C ZINC000004843898 170029140 /nfs/dbraw/zinc/02/91/40/170029140.db2.gz VIDCQGSZESXVTG-FWILJLHHSA-N 0 0 258.350 3.183 50 30 CGEARN CCNC(=S)N(Cc1ccccc1)/N=C\c1ccccc1 ZINC000005018634 170056289 /nfs/dbraw/zinc/05/62/89/170056289.db2.gz DWNANQZIDKQVAV-UYRXBGFRSA-N 0 0 297.427 3.417 50 30 CGEARN COC(=O)c1ccc(NC=CC(=O)c2ccc(F)cc2)cc1 ZINC000005061740 170062507 /nfs/dbraw/zinc/06/25/07/170062507.db2.gz MORQZIJWUBVJLU-KHPPLWFESA-N 0 0 299.301 3.421 50 30 CGEARN CC1=C/C(=N\OC(=O)c2ccccc2Cl)C(C)=CC1=O ZINC000005194520 170075309 /nfs/dbraw/zinc/07/53/09/170075309.db2.gz VOXWLDWOFRVCOI-GHRIWEEISA-N 0 0 289.718 3.328 50 30 CGEARN CC(C)(C)C1=C[C@@H]2CN=N[C@]2(C(C)(C)C)C(=O)[C@@]12CO2 ZINC000005481393 170103536 /nfs/dbraw/zinc/10/35/36/170103536.db2.gz OZXNBXFXQYOLPI-GTTSAUCSSA-N 0 0 276.380 3.178 50 30 CGEARN C=CCn1c(=S)[nH]nc1COc1cccc(Cl)c1 ZINC000005817011 170142942 /nfs/dbraw/zinc/14/29/42/170142942.db2.gz OTSLKVBBEXNIDL-UHFFFAOYSA-N 0 0 281.768 3.359 50 30 CGEARN COc1cccc(C=NNc2ccccc2C)c1O ZINC000005815695 170143173 /nfs/dbraw/zinc/14/31/73/170143173.db2.gz ZWQPRIUZWPXITO-MHWRWJLKSA-N 0 0 256.305 3.155 50 30 CGEARN Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000005866180 170148620 /nfs/dbraw/zinc/14/86/20/170148620.db2.gz NUYLYQYNJUIWTA-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000005866188 170148789 /nfs/dbraw/zinc/14/87/89/170148789.db2.gz NUYLYQYNJUIWTA-CYBMUJFWSA-N 0 0 280.327 3.273 50 30 CGEARN Cc1nnc(C)n1/N=C/c1cccc(Cl)c1Cl ZINC000005886353 170150558 /nfs/dbraw/zinc/15/05/58/170150558.db2.gz YITMWSLZSKVSSG-MKMNVTDBSA-N 0 0 269.135 3.084 50 30 CGEARN C=CCn1c(Cc2ccc(OC)c(Cl)c2)n[nH]c1=S ZINC000005911095 170154506 /nfs/dbraw/zinc/15/45/06/170154506.db2.gz RWTUMRNMWKJWRU-UHFFFAOYSA-N 0 0 295.795 3.379 50 30 CGEARN Cc1sc(NC(=O)CN2CCCCCC2)c(C#N)c1C ZINC000006500441 170207794 /nfs/dbraw/zinc/20/77/94/170207794.db2.gz FSPSGZVVZOQDSM-UHFFFAOYSA-N 0 0 291.420 3.051 50 30 CGEARN Cc1csc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)n1 ZINC000006585704 170216380 /nfs/dbraw/zinc/21/63/80/170216380.db2.gz ZOBLFKJMWZWKKU-NVXWUHKLSA-N 0 0 295.411 3.438 50 30 CGEARN COc1cc(C(=O)Nc2ccc(C#N)cc2)cc(OC)c1C ZINC000006603798 170218468 /nfs/dbraw/zinc/21/84/68/170218468.db2.gz ITCAMZRVPICRAD-UHFFFAOYSA-N 0 0 296.326 3.136 50 30 CGEARN C=C(C)COc1cccc(C(=O)Nc2nnc(C)s2)c1 ZINC000006746425 170239260 /nfs/dbraw/zinc/23/92/60/170239260.db2.gz LCVKPMXOKIQAND-UHFFFAOYSA-N 0 0 289.360 3.054 50 30 CGEARN CC(=O)c1c(N)c(C#N)cn1-c1cccc(C(F)(F)F)c1 ZINC000006857162 170250395 /nfs/dbraw/zinc/25/03/95/170250395.db2.gz GUTBHKVOEHAZHY-UHFFFAOYSA-N 0 0 293.248 3.153 50 30 CGEARN COc1ccc(NC(=O)C2(C#N)CCCC2)cc1Cl ZINC000007334449 170278088 /nfs/dbraw/zinc/27/80/88/170278088.db2.gz MOXXNKFXXCDADT-UHFFFAOYSA-N 0 0 278.739 3.371 50 30 CGEARN C=C(Br)Cn1c2ccccc2nc1[C@H](O)CC ZINC000007548119 170290583 /nfs/dbraw/zinc/29/05/83/170290583.db2.gz WVEZVXCGTYFUNY-GFCCVEGCSA-N 0 0 295.180 3.388 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccccc2)cc2c1OCO2 ZINC000007717871 170298755 /nfs/dbraw/zinc/29/87/55/170298755.db2.gz LRIAHNHTCDTBLO-BQYQJAHWSA-N 0 0 282.295 3.320 50 30 CGEARN Cc1cc(F)ccc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000007750362 170300392 /nfs/dbraw/zinc/30/03/92/170300392.db2.gz INNQZTLUBXUATJ-LBPRGKRZSA-N 0 0 298.317 3.412 50 30 CGEARN N#Cc1cccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c1 ZINC000007774682 170301440 /nfs/dbraw/zinc/30/14/40/170301440.db2.gz ZRSWDQHYKKUBDI-UHFFFAOYSA-N 0 0 288.310 3.201 50 30 CGEARN N#Cc1ccc(C(=O)OCc2nc3ccccc3o2)cc1 ZINC000008278154 170328479 /nfs/dbraw/zinc/32/84/79/170328479.db2.gz MZOCHXLNVQVBMD-UHFFFAOYSA-N 0 0 278.267 3.056 50 30 CGEARN CCc1cc2c(nc(SCCC#N)n(CC)c2=O)s1 ZINC000009385137 170375638 /nfs/dbraw/zinc/37/56/38/170375638.db2.gz ZNCGQCTWJBUGSO-UHFFFAOYSA-N 0 0 293.417 3.046 50 30 CGEARN C=C(C)COc1ccc(C(=O)N2CCCCC2)cc1 ZINC000009865549 170387446 /nfs/dbraw/zinc/38/74/46/170387446.db2.gz YWOOJYOOCVGREJ-UHFFFAOYSA-N 0 0 259.349 3.268 50 30 CGEARN N#Cc1cccnc1NC[C@@H]1CCCc2ccccc21 ZINC000012900255 170518170 /nfs/dbraw/zinc/51/81/70/170518170.db2.gz ULSYQJKPPCKNIN-HNNXBMFYSA-N 0 0 263.344 3.485 50 30 CGEARN CSC1=N/C(=C\C=C\c2ccco2)C(=O)S1 ZINC000015016257 170653822 /nfs/dbraw/zinc/65/38/22/170653822.db2.gz GWNXAPSSOFUZHF-RXXVAJQJSA-N 0 0 251.332 3.169 50 30 CGEARN Cc1c(Cl)cccc1NCC(=O)N[C@@](C)(C#N)C(C)C ZINC000015290590 170661655 /nfs/dbraw/zinc/66/16/55/170661655.db2.gz ABNNQBFALOFRHM-HNNXBMFYSA-N 0 0 293.798 3.115 50 30 CGEARN COc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000018046618 170741045 /nfs/dbraw/zinc/74/10/45/170741045.db2.gz LHCPXNKAWYIPAB-CXUHLZMHSA-N 0 0 255.273 3.175 50 30 CGEARN CCc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C ZINC000019832440 170882700 /nfs/dbraw/zinc/88/27/00/170882700.db2.gz ASNGPDBAFKDQHF-UHFFFAOYSA-N 0 0 267.332 3.082 50 30 CGEARN C=CCNC(=O)[C@H](C)Nc1ccc(C(C)(C)C)cc1 ZINC000020313619 171145407 /nfs/dbraw/zinc/14/54/07/171145407.db2.gz RZDOHDQXDQSMBE-LBPRGKRZSA-N 0 0 260.381 3.087 50 30 CGEARN Cc1nc(NCCCOC(C)C)c(C#N)c2c1CCCC2 ZINC000020591202 171261188 /nfs/dbraw/zinc/26/11/88/171261188.db2.gz VICLIHZKMQIMJL-UHFFFAOYSA-N 0 0 287.407 3.368 50 30 CGEARN C[C@@H](CCc1ccccc1)NC(=O)C1(C#N)CCCC1 ZINC000020962377 171282313 /nfs/dbraw/zinc/28/23/13/171282313.db2.gz CKJWUVHFSMJJEY-AWEZNQCLSA-N 0 0 270.376 3.208 50 30 CGEARN COc1ccc(C2=NN/C(=N\C(C)(C)C)SC2)cc1F ZINC000021702415 171319459 /nfs/dbraw/zinc/31/94/59/171319459.db2.gz NDKDLZQHFWEANA-UHFFFAOYSA-N 0 0 295.383 3.029 50 30 CGEARN CC(=O)OCc1ccc(-c2ccccc2C#N)cc1 ZINC000023443647 171421832 /nfs/dbraw/zinc/42/18/32/171421832.db2.gz YOIONNUAGGGZLN-UHFFFAOYSA-N 0 0 251.285 3.288 50 30 CGEARN N#Cc1ccsc1NC(=O)CCc1cccs1 ZINC000032893485 171758113 /nfs/dbraw/zinc/75/81/13/171758113.db2.gz CEIVNSUFMROZGQ-UHFFFAOYSA-N 0 0 262.359 3.253 50 30 CGEARN COc1ccc([C@](C#N)(CCC#N)C(C)C)cc1OC ZINC000034109761 171831089 /nfs/dbraw/zinc/83/10/89/171831089.db2.gz RSTPHKRGPMBLJJ-INIZCTEOSA-N 0 0 272.348 3.425 50 30 CGEARN Cc1nc(C2CC2)nc(SC[C@@H]2CCCCO2)c1C#N ZINC000037170579 173004286 /nfs/dbraw/zinc/00/42/86/173004286.db2.gz LIESPKVKWHUUPL-LBPRGKRZSA-N 0 0 289.404 3.195 50 30 CGEARN CCC(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 ZINC000040024791 174183771 /nfs/dbraw/zinc/18/37/71/174183771.db2.gz HKBUQAZIQPCKLA-UHFFFAOYSA-N 0 0 252.273 3.338 50 30 CGEARN Cc1cccc(C(C)C)c1NC(=O)CSCC#N ZINC000040088056 174187823 /nfs/dbraw/zinc/18/78/23/174187823.db2.gz JBAZKJUAGCYOJH-UHFFFAOYSA-N 0 0 262.378 3.314 50 30 CGEARN CC[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000040098547 174190376 /nfs/dbraw/zinc/19/03/76/174190376.db2.gz YAYVNNDIYXOQIK-LBPRGKRZSA-N 0 0 257.337 3.212 50 30 CGEARN Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(F)c(F)c1 ZINC000040536209 174320107 /nfs/dbraw/zinc/32/01/07/174320107.db2.gz DTLSTVFLENXJDH-GQCTYLIASA-N 0 0 262.259 3.201 50 30 CGEARN C=CCNC(=O)N[C@H](C)c1nc(-c2ccccc2)cs1 ZINC000071884017 176289125 /nfs/dbraw/zinc/28/91/25/176289125.db2.gz SDVPLPDGFAPZCK-LLVKDONJSA-N 0 0 287.388 3.356 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1N[C@H](CCO)c1ccccc1 ZINC000072293905 176363103 /nfs/dbraw/zinc/36/31/03/176363103.db2.gz PODCGCQKSFYOKY-MRXNPFEDSA-N 0 0 297.314 3.002 50 30 CGEARN CCc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 ZINC000072331611 176369984 /nfs/dbraw/zinc/36/99/84/176369984.db2.gz XRPPVAWOCLTCPD-UHFFFAOYSA-N 0 0 264.328 3.051 50 30 CGEARN Cc1cccc(C(=O)N[C@@H](C)c2cccc(C#N)c2)c1 ZINC000075275586 176680380 /nfs/dbraw/zinc/68/03/80/176680380.db2.gz JUZJAQGGWZBEJZ-ZDUSSCGKSA-N 0 0 264.328 3.358 50 30 CGEARN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NC2(C#N)CC2)cc1 ZINC000077002912 177141187 /nfs/dbraw/zinc/14/11/87/177141187.db2.gz AVVJRMYLKDBIFQ-LSDHHAIUSA-N 0 0 268.360 3.086 50 30 CGEARN Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(O)c(Cl)c1 ZINC000049372114 416470962 /nfs/dbraw/zinc/47/09/62/416470962.db2.gz WOOLXBDXWBWKOH-FNORWQNLSA-N 0 0 290.750 3.292 50 30 CGEARN COc1cccc(Cc2cccc(C#N)c2)c1OC ZINC000725264234 544113979 /nfs/dbraw/zinc/11/39/79/544113979.db2.gz QNIORJMVPVPHSK-UHFFFAOYSA-N 0 0 253.301 3.166 50 30 CGEARN C=CCc1cc(C)cc(C)c1OCCCn1cncn1 ZINC000002844263 260010358 /nfs/dbraw/zinc/01/03/58/260010358.db2.gz ZSDMRYZBDARYTP-UHFFFAOYSA-N 0 0 271.364 3.093 50 30 CGEARN CC(=NNc1ccccc1)C(=O)Nc1ccccc1 ZINC000408728691 260030874 /nfs/dbraw/zinc/03/08/74/260030874.db2.gz RLGCIUAEKYYWNC-SFQUDFHCSA-N 0 0 253.305 3.113 50 30 CGEARN C=C(C)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O ZINC000013730841 275739625 /nfs/dbraw/zinc/73/96/25/275739625.db2.gz 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528611234 /nfs/dbraw/zinc/61/12/34/528611234.db2.gz PLJGWERCISNRNX-UHFFFAOYSA-N 0 0 270.126 3.118 50 30 CGEARN CC(C)n1cnnc1SCc1cc(C#N)ccc1F ZINC000011721856 528644747 /nfs/dbraw/zinc/64/47/47/528644747.db2.gz IFGMKAHPAQIQIT-UHFFFAOYSA-N 0 0 276.340 3.162 50 30 CGEARN CSc1ccc(CC(=O)N2CCC(C)(C#N)CC2)cc1 ZINC000217156285 570307520 /nfs/dbraw/zinc/30/75/20/570307520.db2.gz BMSPEILXPBIPLQ-UHFFFAOYSA-N 0 0 288.416 3.103 50 30 CGEARN COc1ccc(/C=N/N=C/c2nc3ccccc3[nH]2)cc1 ZINC000022170865 617987994 /nfs/dbraw/zinc/98/79/94/617987994.db2.gz TVZJVSBLWTYDPO-ODPUSEOTSA-N 0 0 278.315 3.025 50 30 CGEARN O/N=C(\NCc1ccccc1)c1ccc(Cl)cc1 ZINC000022342506 618141381 /nfs/dbraw/zinc/14/13/81/618141381.db2.gz ONICETBGNQLOHV-UHFFFAOYSA-N 0 0 260.724 3.266 50 30 CGEARN C=CCc1cc(C)ccc1OCCOCCn1ccnc1 ZINC000006404432 619260007 /nfs/dbraw/zinc/26/00/07/619260007.db2.gz SSBQOGXPIXFIPA-UHFFFAOYSA-N 0 0 286.375 3.016 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCCC2 ZINC000019536267 626017274 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/nfs/dbraw/zinc/47/71/50/800477150.db2.gz JSUXDXKZBLGTTB-UHFFFAOYSA-N 0 0 262.328 3.252 50 30 CGEARN C#CCCC1(CCC(=O)N[C@H]2CCc3ccccc3C2)N=N1 ZINC000952880304 800686285 /nfs/dbraw/zinc/68/62/85/800686285.db2.gz ACEQHUMVRHPAIZ-INIZCTEOSA-N 0 0 295.386 3.016 50 30 CGEARN C#CCCC1(CCC(=O)N[C@H]2CCc3ccc(F)cc32)N=N1 ZINC000952880165 800686447 /nfs/dbraw/zinc/68/64/47/800686447.db2.gz DFHBLJAKFPFFBR-HNNXBMFYSA-N 0 0 299.349 3.285 50 30 CGEARN C#CCCC1(CCC(=O)N2CC[C@H](c3ccccc3)C2)N=N1 ZINC000952883930 800687003 /nfs/dbraw/zinc/68/70/03/800687003.db2.gz ZNAVTLTVULQYBR-INIZCTEOSA-N 0 0 295.386 3.358 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC[C@H]2c2ccccn2)N=N1 ZINC000952883630 800687220 /nfs/dbraw/zinc/68/72/20/800687220.db2.gz VWWKPSXUCUPCEU-HNNXBMFYSA-N 0 0 296.374 3.101 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC(c3ccco3)CC2)N=N1 ZINC000952882558 800687465 /nfs/dbraw/zinc/68/74/65/800687465.db2.gz VHWBLTUJQRKNQU-UHFFFAOYSA-N 0 0 299.374 3.341 50 30 CGEARN N#CCC1(COC(=O)c2ccc3ccccc3n2)CC1 ZINC000096442793 230373807 /nfs/dbraw/zinc/37/38/07/230373807.db2.gz HUBVZIYVMZWPFT-UHFFFAOYSA-N 0 0 266.300 3.085 50 30 CGEARN N#CCCCN1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000096501286 230384858 /nfs/dbraw/zinc/38/48/58/230384858.db2.gz MYVZTJXWDHGFOP-AWEZNQCLSA-N 0 0 298.308 3.382 50 30 CGEARN Cc1c(/C=C\C(=O)c2ccc(Cl)s2)cnn1C ZINC000096562796 230385613 /nfs/dbraw/zinc/38/56/13/230385613.db2.gz ODMZSKOTYRCWSM-ARJAWSKDSA-N 0 0 266.753 3.340 50 30 CGEARN C#CC[C@@H](CC)NC(=O)Nc1ccccc1OC(F)F ZINC000095962232 185044454 /nfs/dbraw/zinc/04/44/54/185044454.db2.gz QSHZVWBOEZTJHN-SNVBAGLBSA-N 0 0 282.290 3.211 50 30 CGEARN N#CC1(C(=O)Nc2ccc(Cl)cc2O)CCCC1 ZINC000095976260 185050935 /nfs/dbraw/zinc/05/09/35/185050935.db2.gz PNKJWZOUYBBTGJ-UHFFFAOYSA-N 0 0 264.712 3.068 50 30 CGEARN Cn1cc(C(=O)/C=C\c2csc(Br)c2)cn1 ZINC000096035588 185068817 /nfs/dbraw/zinc/06/88/17/185068817.db2.gz DXJQNLBZSPGZQK-IHWYPQMZSA-N 0 0 297.177 3.140 50 30 CGEARN CS(=O)(=O)c1ccc(C(=O)/C=C\c2ccsc2)cc1 ZINC000096814774 185115634 /nfs/dbraw/zinc/11/56/34/185115634.db2.gz DGMDOOSOSNBYHR-UQCOIBPSSA-N 0 0 292.381 3.048 50 30 CGEARN COc1ccc(C(=O)/C=C\c2cccc(O)c2)cc1F ZINC000096861778 185118443 /nfs/dbraw/zinc/11/84/43/185118443.db2.gz KSLSNFLHRYOTPI-ALCCZGGFSA-N 0 0 272.275 3.436 50 30 CGEARN CSc1nc(-c2ccc(Cl)cc2)[n-]c(=O)c1C#N ZINC000039932652 344960772 /nfs/dbraw/zinc/96/07/72/344960772.db2.gz AJPVZBGKHWLKBJ-UHFFFAOYSA-N 0 0 277.736 3.096 50 30 CGEARN Cc1cc(C#N)c(-c2ccccc2N(C)C)nc1C ZINC000216016720 301072875 /nfs/dbraw/zinc/07/28/75/301072875.db2.gz YJLFSHWJOFPZPQ-UHFFFAOYSA-N 0 0 251.333 3.303 50 30 CGEARN N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@]2(CCOC2)C1 ZINC000095965330 345901199 /nfs/dbraw/zinc/90/11/99/345901199.db2.gz RLMUFLVAROGUMJ-CQSZACIVSA-N 0 0 296.292 3.194 50 30 CGEARN N#CCc1cc(Br)ccc1Br ZINC000085221369 178981142 /nfs/dbraw/zinc/98/11/42/178981142.db2.gz OWSYQAWIZWILQN-UHFFFAOYSA-N 0 0 274.943 3.278 50 30 CGEARN C=C[C@@H]1CCN(C(=O)NC2(Cc3ccccc3C)CC2)C1 ZINC000584895374 346722831 /nfs/dbraw/zinc/72/28/31/346722831.db2.gz PYMCVRWAFPLZKF-OAHLLOKOSA-N 0 0 284.403 3.288 50 30 CGEARN Cc1cccc2c1ccn(CC1(CC#N)CC1)c2=O ZINC000596306030 347414304 /nfs/dbraw/zinc/41/43/04/347414304.db2.gz YFJBUFFUTSPGAM-UHFFFAOYSA-N 0 0 252.317 3.004 50 30 CGEARN Cc1oc(C#N)cc1C(=O)N1C[C@@H](C)C[C@@H]1c1cccnc1 ZINC000328587557 201943931 /nfs/dbraw/zinc/94/39/31/201943931.db2.gz AVXYREINKBVNSZ-MEDUHNTESA-N 0 0 295.342 3.078 50 30 CGEARN CCCCNC(CCC)=C1C(=O)CC(C)(C)CC1=O ZINC000102942036 185799910 /nfs/dbraw/zinc/79/99/10/185799910.db2.gz CEIKZIUSANQPIJ-UHFFFAOYSA-N 0 0 265.397 3.389 50 30 CGEARN N#Cc1cccc(CNc2ncnc3ccc(F)cc32)c1 ZINC000169956891 188666890 /nfs/dbraw/zinc/66/68/90/188666890.db2.gz RQMOBOXQCNDDKL-UHFFFAOYSA-N 0 0 278.290 3.253 50 30 CGEARN N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 ZINC000032836471 283177264 /nfs/dbraw/zinc/17/72/64/283177264.db2.gz KCBYAQNVIUWLMV-UHFFFAOYSA-N 0 0 289.294 3.466 50 30 CGEARN Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1 ZINC000000200333 368314367 /nfs/dbraw/zinc/31/43/67/368314367.db2.gz KWPBAABZGFWVHT-UHFFFAOYSA-N 0 0 283.331 3.034 50 30 CGEARN CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N ZINC000000075771 368282560 /nfs/dbraw/zinc/28/25/60/368282560.db2.gz DCKVHMFDVYTFKT-UHFFFAOYSA-N 0 0 278.377 3.149 50 30 CGEARN C=CC[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O ZINC000000104860 368290497 /nfs/dbraw/zinc/29/04/97/368290497.db2.gz FTEYOCFCTFSLGJ-LBPRGKRZSA-N 0 0 271.360 3.440 50 30 CGEARN Cc1nc(/N=C/c2cccc([N+](=O)[O-])c2)sc1C ZINC000000247892 368324052 /nfs/dbraw/zinc/32/40/52/368324052.db2.gz JBMOTKRZAKCGPM-NTUHNPAUSA-N 0 0 261.306 3.419 50 30 CGEARN Cc1cc(-c2ccc(/C=N/O)o2)c([N+](=O)[O-])cc1C ZINC000000444423 368367548 /nfs/dbraw/zinc/36/75/48/368367548.db2.gz XINIHIVMLDWCNZ-VGOFMYFVSA-N 0 0 260.249 3.280 50 30 CGEARN CO[C@@H]1C=C(C)C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000000340783 368343073 /nfs/dbraw/zinc/34/30/73/368343073.db2.gz IJAYSYATJRPHJQ-LSDHHAIUSA-N 0 0 297.314 3.077 50 30 CGEARN S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1 ZINC000000358448 368347297 /nfs/dbraw/zinc/34/72/97/368347297.db2.gz POGYUPPWUGVVNU-UHFFFAOYSA-N 0 0 259.378 3.149 50 30 CGEARN CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 ZINC000000996042 368399324 /nfs/dbraw/zinc/39/93/24/368399324.db2.gz NZPSQDCOYRVHMV-SECBINFHSA-N 0 0 262.378 3.483 50 30 CGEARN CCOC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000501401 368380377 /nfs/dbraw/zinc/38/03/77/368380377.db2.gz YOBTVGBWVIVOSH-UHFFFAOYSA-N 0 0 250.323 3.067 50 30 CGEARN CCOC(=O)[C@H](C#N)[C@H](c1ccco1)c1ccc(F)cc1 ZINC000000506902 368380917 /nfs/dbraw/zinc/38/09/17/368380917.db2.gz IQBBPFRKRLWGRA-UKRRQHHQSA-N 0 0 287.290 3.253 50 30 CGEARN CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O ZINC000000543491 368385179 /nfs/dbraw/zinc/38/51/79/368385179.db2.gz YUKRTBNXGSNMIW-NVNXTCNLSA-N 0 0 284.267 3.130 50 30 CGEARN CCOC(=O)[C@@H](C#N)[C@@H](c1ccco1)c1ccccc1 ZINC000000541651 368385602 /nfs/dbraw/zinc/38/56/02/368385602.db2.gz ZCSVYJDUUOXBIV-ZFWWWQNUSA-N 0 0 269.300 3.114 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1Nc1nc(C)cc(C)c1C#N ZINC000000552748 368386380 /nfs/dbraw/zinc/38/63/80/368386380.db2.gz IRNARUNQFRRMHT-UHFFFAOYSA-N 0 0 298.302 3.231 50 30 CGEARN C=CC[C@H]1C(=O)c2ccccc2[C@]1(O)c1ccccc1 ZINC000001426139 368413220 /nfs/dbraw/zinc/41/32/20/368413220.db2.gz UULVLFGFNGPQTQ-FUHWJXTLSA-N 0 0 264.324 3.311 50 30 CGEARN COc1ccnc(Oc2ccc(Cl)cc2)c1C#N ZINC000001382024 368407508 /nfs/dbraw/zinc/40/75/08/368407508.db2.gz JVNLPDZDNQJGGZ-UHFFFAOYSA-N 0 0 260.680 3.408 50 30 CGEARN C=CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000001903969 368441676 /nfs/dbraw/zinc/44/16/76/368441676.db2.gz BGNMIEHLQYXXKJ-XFXZXTDPSA-N 0 0 291.397 3.082 50 30 CGEARN CCOP(=O)(Cc1ccc(C#N)cc1)OCC ZINC000001681048 368430786 /nfs/dbraw/zinc/43/07/86/368430786.db2.gz MFXWOYIWKNJHPC-UHFFFAOYSA-N 0 0 253.238 3.324 50 30 CGEARN C=CCNC(=S)Nc1cc(Cl)ccc1Cl ZINC000002669150 368472644 /nfs/dbraw/zinc/47/26/44/368472644.db2.gz NVWQXGOPUASPAE-UHFFFAOYSA-N 0 0 261.177 3.466 50 30 CGEARN C=CCSc1nc2sc3c(c2c(N)n1)CCCC3 ZINC000002259015 368452138 /nfs/dbraw/zinc/45/21/38/368452138.db2.gz KNMBHGSZDTURIO-UHFFFAOYSA-N 0 0 277.418 3.430 50 30 CGEARN CCC1CC(=O)C(=CNc2cc(F)cc(F)c2)C(=O)C1 ZINC000002543619 368463488 /nfs/dbraw/zinc/46/34/88/368463488.db2.gz DIJTVUNBZHAFFT-UHFFFAOYSA-N 0 0 279.286 3.219 50 30 CGEARN COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002568278 368465182 /nfs/dbraw/zinc/46/51/82/368465182.db2.gz OKIYQFLILPKULA-UHFFFAOYSA-N 0 0 250.060 3.059 50 30 CGEARN N#Cc1ccc(COc2ncnc3sccc32)cc1 ZINC000003287378 368500266 /nfs/dbraw/zinc/50/02/66/368500266.db2.gz ZDTHOSRHQJXNJB-UHFFFAOYSA-N 0 0 267.313 3.142 50 30 CGEARN CCCCOc1ccc(/C=N/NC(=S)SC)cc1 ZINC000003137086 368493977 /nfs/dbraw/zinc/49/39/77/368493977.db2.gz JCASNAALBLHWQO-GXDHUFHOSA-N 0 0 282.434 3.437 50 30 CGEARN C=CC[C@H]1CCCC[C@@]12NC(=O)N(c1ccccc1)N2 ZINC000003219083 368497294 /nfs/dbraw/zinc/49/72/94/368497294.db2.gz XTEMJVQAQYXBCO-BBRMVZONSA-N 0 0 271.364 3.183 50 30 CGEARN CC(C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003898263 368523569 /nfs/dbraw/zinc/52/35/69/368523569.db2.gz UNLVZDNGQXFBAY-UKTHLTGXSA-N 0 0 280.284 3.337 50 30 CGEARN COc1cccc(Nc2nnc(S[C@H](C)C#N)s2)c1 ZINC000003439542 368506826 /nfs/dbraw/zinc/50/68/26/368506826.db2.gz NKIFUYFSNKZMKS-MRVPVSSYSA-N 0 0 292.389 3.294 50 30 CGEARN Cc1cc(-c2ccccc2)nc(N=NCc2cccnc2)n1 ZINC000004595755 368552942 /nfs/dbraw/zinc/55/29/42/368552942.db2.gz BEJMVOUEFRZVNC-XDHOZWIPSA-N 0 0 289.342 3.293 50 30 CGEARN Cc1ccc(CN=Nc2nncc(-c3ccccc3)n2)s1 ZINC000004660103 368554505 /nfs/dbraw/zinc/55/45/05/368554505.db2.gz KLFDDQQBCIMRPM-CXUHLZMHSA-N 0 0 295.371 3.355 50 30 CGEARN CC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2F)c1 ZINC000004689061 368556681 /nfs/dbraw/zinc/55/66/81/368556681.db2.gz ZWTLUALSDOWNOK-UHFFFAOYSA-N 0 0 282.274 3.152 50 30 CGEARN COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1O ZINC000004317035 368543796 /nfs/dbraw/zinc/54/37/96/368543796.db2.gz IZTBGVJSHQKMIE-FNORWQNLSA-N 0 0 272.275 3.436 50 30 CGEARN C=CCC(=O)N1CCC[C@H](CCc2ccccc2)C1 ZINC000011775022 368595967 /nfs/dbraw/zinc/59/59/67/368595967.db2.gz DICJTMYRLNHIIF-MRXNPFEDSA-N 0 0 257.377 3.434 50 30 CGEARN C[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000005693436 368564819 /nfs/dbraw/zinc/56/48/19/368564819.db2.gz NUUCZVYSLLICES-MFKMUULPSA-N 0 0 259.309 3.457 50 30 CGEARN O=[N+]([O-])c1cccc(/C(=N/O)N2CCCc3ccccc32)c1 ZINC000005673183 368565179 /nfs/dbraw/zinc/56/51/79/368565179.db2.gz ZRXDJAPYGMXDPU-MSUUIHNZSA-N 0 0 297.314 3.183 50 30 CGEARN N#Cc1ccccc1OCCOc1ccc(F)cc1 ZINC000011993677 368602535 /nfs/dbraw/zinc/60/25/35/368602535.db2.gz JNAMPLCOFXBLCG-UHFFFAOYSA-N 0 0 257.264 3.155 50 30 CGEARN N#CCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000012505310 368614709 /nfs/dbraw/zinc/61/47/09/368614709.db2.gz CKYRQJRRSLNKEI-UHFFFAOYSA-N 0 0 277.283 3.347 50 30 CGEARN COc1cccc(/C=C2/c3ccccc3C(=O)C2=O)c1 ZINC000012733479 368624145 /nfs/dbraw/zinc/62/41/45/368624145.db2.gz AIAQGVSFLKODTQ-GDNBJRDFSA-N 0 0 264.280 3.001 50 30 CGEARN O=C(/C=C/c1ccc2nccnc2c1)c1ccco1 ZINC000013014136 368641129 /nfs/dbraw/zinc/64/11/29/368641129.db2.gz QQCUKRZHCYQLQL-GQCTYLIASA-N 0 0 250.257 3.119 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1OC ZINC000017008955 368726336 /nfs/dbraw/zinc/72/63/36/368726336.db2.gz QKPHRSWFCYOYQF-YCRREMRBSA-N 0 0 283.327 3.182 50 30 CGEARN C=CCNC(=S)N[C@H](C)c1cc2ccccc2o1 ZINC000015590015 368698080 /nfs/dbraw/zinc/69/80/80/368698080.db2.gz LVWPAVOCGKIXJP-SNVBAGLBSA-N 0 0 260.362 3.144 50 30 CGEARN O=S(=O)(/N=C/c1ccccc1)c1ccc(Cl)cc1 ZINC000017044555 368727579 /nfs/dbraw/zinc/72/75/79/368727579.db2.gz PAYKCNXNNVFOJV-XNTDXEJSSA-N 0 0 279.748 3.148 50 30 CGEARN CN(C)c1ccc(/C=N\OC(=O)NC2CCCCC2)cc1 ZINC000016671350 368720190 /nfs/dbraw/zinc/72/01/90/368720190.db2.gz GKYVNKSTINULOS-ATVHPVEESA-N 0 0 289.379 3.145 50 30 CGEARN CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000016978847 368723850 /nfs/dbraw/zinc/72/38/50/368723850.db2.gz LFPLHVSNSZORMO-GZTJUZNOSA-N 0 0 269.300 3.320 50 30 biogenic CGEARN N#Cc1ccc(C(=O)Oc2ccccc2Cl)cc1 ZINC000014465496 368682161 /nfs/dbraw/zinc/68/21/61/368682161.db2.gz WNVUMPBLXYWKLI-UHFFFAOYSA-N 0 0 257.676 3.431 50 30 CGEARN C=CCn1c(N)c(C(=O)Nc2ccccc2)sc1=S ZINC000015015094 368688855 /nfs/dbraw/zinc/68/88/55/368688855.db2.gz LKNFAXSOYDQPLL-UHFFFAOYSA-N 0 0 291.401 3.300 50 30 CGEARN C=C1[C@H](C(=O)Nc2ccccc2)[C@@H]1C(=O)Nc1ccccc1 ZINC000018063353 368738097 /nfs/dbraw/zinc/73/80/97/368738097.db2.gz IEZCOXFSKPYQDK-IYBDPMFKSA-N 0 0 292.338 3.066 50 30 CGEARN COc1ccccc1-c1c(C#N)c(N)nc2c1CCCCC2 ZINC000019706488 368760828 /nfs/dbraw/zinc/76/08/28/368760828.db2.gz WCSGZJHELJNHDF-UHFFFAOYSA-N 0 0 293.370 3.480 50 30 CGEARN COc1ccc2[nH]cc(CCNc3ncccc3C#N)c2c1 ZINC000019797706 368767015 /nfs/dbraw/zinc/76/70/15/368767015.db2.gz VQFWPUNLDRHFBI-UHFFFAOYSA-N 0 0 292.342 3.098 50 30 CGEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)c(F)c1 ZINC000024040101 368827631 /nfs/dbraw/zinc/82/76/31/368827631.db2.gz JGGBJCJDLGADKI-JTQLQIEISA-N 0 0 286.281 3.327 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cc1 ZINC000029278448 368894605 /nfs/dbraw/zinc/89/46/05/368894605.db2.gz NDDJODGCAUGGAA-UHFFFAOYSA-N 0 0 288.310 3.201 50 30 CGEARN CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1 ZINC000030522451 368903258 /nfs/dbraw/zinc/90/32/58/368903258.db2.gz HKUGVDGDJMCAQT-UHFFFAOYSA-N 0 0 274.327 3.138 50 30 CGEARN N#Cc1cccc(NC(=O)Nc2ccc(F)cc2F)c1 ZINC000034651555 368976794 /nfs/dbraw/zinc/97/67/94/368976794.db2.gz HICARBCHNIAPIF-UHFFFAOYSA-N 0 0 273.242 3.480 50 30 CGEARN COc1ccc(C=NN=c2[nH]c3ccccc3o2)cc1OC ZINC000031939370 368920755 /nfs/dbraw/zinc/92/07/55/368920755.db2.gz YRONOUXWYIBQQO-YVLHZVERSA-N 0 0 297.314 3.291 50 30 CGEARN COc1cccc(/C=C\C(=O)Nc2cccc(C#N)c2)c1 ZINC000033469870 368965050 /nfs/dbraw/zinc/96/50/50/368965050.db2.gz OYOJLQHOIVCYDH-HJWRWDBZSA-N 0 0 278.311 3.219 50 30 CGEARN C=CCNc1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000036613397 369023521 /nfs/dbraw/zinc/02/35/21/369023521.db2.gz XVHQEBHYCXSQIK-UHFFFAOYSA-N 0 0 269.226 3.353 50 30 CGEARN CC[C@](C)(C#N)NC(=O)c1cc2ccccc2s1 ZINC000042431921 369221591 /nfs/dbraw/zinc/22/15/91/369221591.db2.gz LTHPMQBWYQQKSY-CQSZACIVSA-N 0 0 258.346 3.323 50 30 CGEARN C=CCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1 ZINC000042684179 369229013 /nfs/dbraw/zinc/22/90/13/369229013.db2.gz FOOVEGXEARQUBR-UHFFFAOYSA-N 0 0 297.395 3.143 50 30 CGEARN Cc1ccsc1C(=O)N(CC#N)Cc1ccccc1 ZINC000054347561 369501494 /nfs/dbraw/zinc/50/14/94/369501494.db2.gz KTOOFEMJVATDSB-UHFFFAOYSA-N 0 0 270.357 3.223 50 30 CGEARN C#CCN(Cc1nccn1CC)[C@H]1CCc2ccccc21 ZINC000058246959 369560621 /nfs/dbraw/zinc/56/06/21/369560621.db2.gz XWWSJOCTBIXGMV-KRWDZBQOSA-N 0 0 279.387 3.026 50 30 CGEARN C=C(Br)CNC(=O)C1(c2cccc(C)c2)CC1 ZINC000058291132 369561827 /nfs/dbraw/zinc/56/18/27/369561827.db2.gz FWTMPBNTNBRSAE-UHFFFAOYSA-N 0 0 294.192 3.051 50 30 CGEARN COc1cccc(-c2cc(C3CC3)nc(N)c2C#N)c1OC ZINC000067880205 369734264 /nfs/dbraw/zinc/73/42/64/369734264.db2.gz AKBCQFFHYLJNCT-UHFFFAOYSA-N 0 0 295.342 3.097 50 30 CGEARN COC(=O)c1ccc(-c2ccccc2C#N)cc1F ZINC000074937817 369891804 /nfs/dbraw/zinc/89/18/04/369891804.db2.gz OOFHUTKSKDYNEV-UHFFFAOYSA-N 0 0 255.248 3.151 50 30 CGEARN C=CCNc1ccc(C(=O)N2CCC[C@H](C)C2)cc1C ZINC000075103438 369895227 /nfs/dbraw/zinc/89/52/27/369895227.db2.gz OKKOBXXNFHGJTE-ZDUSSCGKSA-N 0 0 272.392 3.465 50 30 CGEARN Cc1c(CNC(=O)C2(C#N)CCCC2)oc2ccccc12 ZINC000079357978 369967144 /nfs/dbraw/zinc/96/71/44/369967144.db2.gz VYUTWISERJZFNT-UHFFFAOYSA-N 0 0 282.343 3.441 50 30 CGEARN N#CCCN(CC(F)(F)F)C(=O)c1ccc(Cl)s1 ZINC000076092257 369930891 /nfs/dbraw/zinc/93/08/91/369930891.db2.gz POJPSZFAYRGLII-UHFFFAOYSA-N 0 0 296.701 3.320 50 30 CGEARN Cn1cc(/C=C/C(=O)c2c[nH]c3cc(Cl)ccc32)cn1 ZINC000089755114 370046582 /nfs/dbraw/zinc/04/65/82/370046582.db2.gz FSXXULVIBATMPJ-GORDUTHDSA-N 0 0 285.734 3.451 50 30 CGEARN N#Cc1ccc(CN2CCO[C@@H](c3ccsc3)C2)cc1 ZINC000089787706 370048015 /nfs/dbraw/zinc/04/80/15/370048015.db2.gz PWSNHOIKEUEVGA-MRXNPFEDSA-N 0 0 284.384 3.193 50 30 CGEARN N#CCc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 ZINC000089857809 370049337 /nfs/dbraw/zinc/04/93/37/370049337.db2.gz VWCIJJWBVWFARW-INIZCTEOSA-N 0 0 292.338 3.006 50 30 CGEARN C[C@@H](O)c1cccc(OCCOc2ccccc2C#N)c1 ZINC000097082566 370222162 /nfs/dbraw/zinc/22/21/62/370222162.db2.gz ZTBSVLVFKHXZQG-CYBMUJFWSA-N 0 0 283.327 3.069 50 30 CGEARN O=C(Cc1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000100297024 370276045 /nfs/dbraw/zinc/27/60/45/370276045.db2.gz CWZOPSSVGBGCBS-NTEUORMPSA-N 0 0 298.729 3.471 50 30 CGEARN COc1ccc(/C=N/CC/N=C/c2ccc(OC)cc2)cc1 ZINC000100354472 370277151 /nfs/dbraw/zinc/27/71/51/370277151.db2.gz QGYVPSAGKHKOQQ-IWGRKNQJSA-N 0 0 296.370 3.242 50 30 CGEARN Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 ZINC000100642440 370281818 /nfs/dbraw/zinc/28/18/18/370281818.db2.gz QPJSCGCYCXVKPC-UVTDQMKNSA-N 0 0 293.322 3.401 50 30 biogenic,in-vitro CGEARN CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)C1=O ZINC000100772750 370283429 /nfs/dbraw/zinc/28/34/29/370283429.db2.gz KKNXLCGOZLVUHL-UHFFFAOYSA-N 0 0 264.321 3.165 50 30 endogenous,in-man CGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)CCC ZINC000100910373 370284441 /nfs/dbraw/zinc/28/44/41/370284441.db2.gz ZWHZALPZWBYNIU-MSUUIHNZSA-N 0 0 286.400 3.180 50 30 CGEARN O=C1CCCCC1=NNc1ccc(Br)cc1 ZINC000102447708 370304027 /nfs/dbraw/zinc/30/40/27/370304027.db2.gz CPLCIEZDAVOSLN-PTNGSMBKSA-N 0 0 281.153 3.360 50 30 CGEARN O=C(C=CNc1ccc2c(c1)OCO2)c1cccs1 ZINC000104219761 370340689 /nfs/dbraw/zinc/34/06/89/370340689.db2.gz XUZKALFVNNMUEJ-AATRIKPKSA-N 0 0 273.313 3.285 50 30 CGEARN COC(=O)[C@@H]1O[C@@]1(C)c1ccc(OCc2ccccc2)cc1 ZINC000059442502 541883081 /nfs/dbraw/zinc/88/30/81/541883081.db2.gz HVUYKITWZNPBOJ-WMZOPIPTSA-N 0 0 298.338 3.053 50 30 CGEARN CCN(C(=O)[C@H]1CC=CCC1)c1ccc(C#N)cc1 ZINC000174071482 373245522 /nfs/dbraw/zinc/24/55/22/373245522.db2.gz IPQXCLYEPHCRPU-AWEZNQCLSA-N 0 0 254.333 3.267 50 30 CGEARN Cc1cc(Cl)c([N+](=O)[O-])cc1Oc1nccnc1C#N ZINC000301251633 373712302 /nfs/dbraw/zinc/71/23/02/373712302.db2.gz ABAWTJFYAVWWOA-UHFFFAOYSA-N 0 0 290.666 3.011 50 30 CGEARN NC(=O)C1(CNC(=O)[C@H]2C[C@@H]2C2CC2)CCCC1 ZINC000328895718 374390953 /nfs/dbraw/zinc/39/09/53/374390953.db2.gz WKFYTGCNJHGOQB-MNOVXSKESA-N 0 0 250.342 3.085 50 30 CGEARN Cc1nnccc1NC(=O)N1CCC[C@H]1c1cccs1 ZINC000329613959 374415575 /nfs/dbraw/zinc/41/55/75/374415575.db2.gz OYVPHCAEHSLROO-LBPRGKRZSA-N 0 0 288.376 3.229 50 30 CGEARN C=CCNC(=O)[C@H](C)Sc1nc(-c2ccccc2)co1 ZINC000195112654 376080894 /nfs/dbraw/zinc/08/08/94/376080894.db2.gz IPBWOGAVIMTKDS-NSHDSACASA-N 0 0 288.372 3.124 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1sc(CC)nc1C ZINC000225431172 376309577 /nfs/dbraw/zinc/30/95/77/376309577.db2.gz FSLDZHNSYROOIM-UHFFFAOYSA-N 0 0 267.398 3.444 50 30 CGEARN COc1ccccc1C(=O)n1ccc2cc(C#N)ccc21 ZINC000227156742 376384224 /nfs/dbraw/zinc/38/42/24/376384224.db2.gz SWSGFOMNIKVQHB-UHFFFAOYSA-N 0 0 276.295 3.210 50 30 CGEARN Oc1ccccc1C=Nc1cccc(-n2ccnc2)c1 ZINC000252630278 377645592 /nfs/dbraw/zinc/64/55/92/377645592.db2.gz UYJRKSDTPLQSIQ-UHFFFAOYSA-N 0 0 263.300 3.329 50 30 CGEARN COC(=O)c1ccc(CON=Cc2ccccc2OC)cc1 ZINC000254294535 377705832 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3.464 50 30 CGEARN CCc1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000000316759 368340787 /nfs/dbraw/zinc/34/07/87/368340787.db2.gz WAPAPSKIMFILSJ-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN O=[N+]([O-])c1cccc(/C=N/C[C@H]2OCCc3ccccc32)c1 ZINC000000341191 368342775 /nfs/dbraw/zinc/34/27/75/368342775.db2.gz MWXUSBCXCMJOJS-AUUUKSDWSA-N 0 0 296.326 3.328 50 30 CGEARN C=C(C)Cn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S ZINC000000336131 368343428 /nfs/dbraw/zinc/34/34/28/368343428.db2.gz IGKMPKWOXNYUHY-UHFFFAOYSA-N 0 0 291.376 3.201 50 30 CGEARN Cn1c2ccccc2c(C#N)c1CNc1ccc(O)cc1 ZINC000000371513 368350320 /nfs/dbraw/zinc/35/03/20/368350320.db2.gz WOZCNZQUARGJMM-UHFFFAOYSA-N 0 0 277.327 3.368 50 30 CGEARN Cc1sc(N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000000432219 368365136 /nfs/dbraw/zinc/36/51/36/368365136.db2.gz IFCVVCSBMGHFJS-UHFFFAOYSA-N 0 0 282.324 3.037 50 30 CGEARN CCOc1cc(Br)c(/C=N/O)cc1OCC ZINC000000484339 368377972 /nfs/dbraw/zinc/37/79/72/368377972.db2.gz VRIXXITXYZHAHX-NTUHNPAUSA-N 0 0 288.141 3.055 50 30 CGEARN N#Cc1ccccc1CSc1nnc(-c2ccncc2)o1 ZINC000001378700 368407173 /nfs/dbraw/zinc/40/71/73/368407173.db2.gz RSOOFHDQBUOTDB-UHFFFAOYSA-N 0 0 294.339 3.296 50 30 CGEARN N#Cc1c(Sc2ccccc2)nc2sccn12 ZINC000001395708 368410204 /nfs/dbraw/zinc/41/02/04/368410204.db2.gz DZQZSQHZBXTSEZ-UHFFFAOYSA-N 0 0 257.343 3.419 50 30 CGEARN C=CCN(CC=C)C(=S)NC(=O)c1ccccc1Cl ZINC000002136567 368447717 /nfs/dbraw/zinc/44/77/17/368447717.db2.gz PPEAVWKMZLKRHP-UHFFFAOYSA-N 0 0 294.807 3.029 50 30 CGEARN C#CCSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000002224820 368450254 /nfs/dbraw/zinc/45/02/54/368450254.db2.gz DNSCLWJDGOJUHA-UHFFFAOYSA-N 0 0 292.363 3.111 50 30 CGEARN CCCCCCC(=O)NC=C1C(=O)c2ccccc2C1=O ZINC000002272158 368451897 /nfs/dbraw/zinc/45/18/97/368451897.db2.gz RDUDBUJSULIKPL-UHFFFAOYSA-N 0 0 285.343 3.036 50 30 CGEARN C=CCNC(=O)C1c2ccccc2Oc2ccccc21 ZINC000002486680 368456178 /nfs/dbraw/zinc/45/61/78/368456178.db2.gz LXNZTXZOYWDQQF-UHFFFAOYSA-N 0 0 265.312 3.226 50 30 CGEARN C[C@]1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl ZINC000003289815 368499697 /nfs/dbraw/zinc/49/96/97/368499697.db2.gz DXSSDSVZJUAMGC-GFCCVEGCSA-N 0 0 284.142 3.185 50 30 CGEARN CN(NC=C1Sc2ccccc2C1=O)c1ccccc1 ZINC000003173690 368494896 /nfs/dbraw/zinc/49/48/96/368494896.db2.gz GWIAMXMKVJXPSS-RVDMUPIBSA-N 0 0 282.368 3.457 50 30 CGEARN CC(=NNc1cccc(C)c1C)c1ccc(O)c(O)c1O ZINC000003908990 368524538 /nfs/dbraw/zinc/52/45/38/368524538.db2.gz XEBHJZJNGBTNKU-BOPFTXTBSA-N 0 0 286.331 3.256 50 30 CGEARN C=CCNC(=O)CSc1ccc2ccccc2c1 ZINC000003490815 368509339 /nfs/dbraw/zinc/50/93/39/368509339.db2.gz DDZZRNMDUUCCNC-UHFFFAOYSA-N 0 0 257.358 3.234 50 30 CGEARN CCCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000004143825 368534079 /nfs/dbraw/zinc/53/40/79/368534079.db2.gz HDYRUSTWYNAZKE-CYBMUJFWSA-N 0 0 299.370 3.086 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1O ZINC000004582920 368551534 /nfs/dbraw/zinc/55/15/34/368551534.db2.gz DTUPFPVZADSSNJ-OQLLNIDSSA-N 0 0 256.261 3.359 50 30 CGEARN C/C(=N\N=C(/C)c1ccc(O)cc1)c1ccc(O)cc1 ZINC000004603643 368553019 /nfs/dbraw/zinc/55/30/19/368553019.db2.gz OWVZTWGQGKTLMY-JYFOCSDGSA-N 0 0 268.316 3.331 50 30 CGEARN O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2)nc1 ZINC000004300210 368542434 /nfs/dbraw/zinc/54/24/34/368542434.db2.gz DUCXZFHQCWBTLC-VIZOYTHASA-N 0 0 276.683 3.089 50 30 CGEARN Cc1ccc(NN=C(C#N)c2ccccn2)cc1Cl ZINC000004371351 368544775 /nfs/dbraw/zinc/54/47/75/368544775.db2.gz BETBCMVDWQOEDL-XMHGGMMESA-N 0 0 270.723 3.383 50 30 CGEARN C=CCN1C(=O)/C(=C\c2ccsc2)SC1=S ZINC000004482061 368547406 /nfs/dbraw/zinc/54/74/06/368547406.db2.gz KFQNRNGUTJKOSJ-RMKNXTFCSA-N 0 0 267.400 3.135 50 30 CGEARN C=CCN1C(=O)/C(=C/c2ccccc2C)SC1=S ZINC000012625399 368622314 /nfs/dbraw/zinc/62/23/14/368622314.db2.gz FIDNHFJJMAKDOP-XFXZXTDPSA-N 0 0 275.398 3.382 50 30 CGEARN N#Cc1c(CN2CCc3ccccc3C2)cn2ccccc12 ZINC000012923825 368634955 /nfs/dbraw/zinc/63/49/55/368634955.db2.gz OGHTYLGZDUUTDC-UHFFFAOYSA-N 0 0 287.366 3.369 50 30 CGEARN N#Cc1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1 ZINC000012985191 368638541 /nfs/dbraw/zinc/63/85/41/368638541.db2.gz ZYSIRSANODHLQS-UHFFFAOYSA-N 0 0 265.228 3.130 50 30 CGEARN CN(Cc1nc2ccccc2s1)c1ccc(C#N)cn1 ZINC000013000787 368639640 /nfs/dbraw/zinc/63/96/40/368639640.db2.gz ZWELOZLOVFQYKY-UHFFFAOYSA-N 0 0 280.356 3.199 50 30 CGEARN Cc1occc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000013327638 368650832 /nfs/dbraw/zinc/65/08/32/368650832.db2.gz VVDLQYZQELTBFI-UHFFFAOYSA-N 0 0 272.329 3.262 50 30 CGEARN N#Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 ZINC000015538813 368697367 /nfs/dbraw/zinc/69/73/67/368697367.db2.gz DSGUZDWFRWFRKV-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN C=CCSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000018188167 368742165 /nfs/dbraw/zinc/74/21/65/368742165.db2.gz WYDTWWVPNRWSAO-UHFFFAOYSA-N 0 0 278.402 3.142 50 30 CGEARN Cc1c(/N=C\c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000017316720 368731402 /nfs/dbraw/zinc/73/14/02/368731402.db2.gz DOFPFUSLGOLLCL-UYRXBGFRSA-N 0 0 291.354 3.235 50 30 CGEARN CC(C)(C#N)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020387132 368807335 /nfs/dbraw/zinc/80/73/35/368807335.db2.gz ZAWZNTLFJNWIQO-UHFFFAOYSA-N 0 0 297.324 3.130 50 30 CGEARN Cc1cc2ncn(C[C@H](C#N)CCC#N)c2cc1C ZINC000024097763 368829550 /nfs/dbraw/zinc/82/95/50/368829550.db2.gz HYAPWNJLQXRFOQ-ZDUSSCGKSA-N 0 0 252.321 3.097 50 30 CGEARN CCC(=O)Nc1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000024746346 368834415 /nfs/dbraw/zinc/83/44/15/368834415.db2.gz FKWBUTNDIFTLJG-UHFFFAOYSA-N 0 0 293.326 3.159 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1 ZINC000025100101 368840607 /nfs/dbraw/zinc/84/06/07/368840607.db2.gz ZMSZEICPRVPGGL-UHFFFAOYSA-N 0 0 284.746 3.484 50 30 CGEARN Cc1noc(C)c1CNc1ccc(C#N)c(Cl)c1 ZINC000026781936 368864053 /nfs/dbraw/zinc/86/40/53/368864053.db2.gz HEQIRVOPMURJCH-UHFFFAOYSA-N 0 0 261.712 3.429 50 30 CGEARN Cc1nnc(N2CCC[C@H]2c2cccs2)c(C#N)c1C ZINC000029374688 368894479 /nfs/dbraw/zinc/89/44/79/368894479.db2.gz CDAGLGVHTXOCBZ-ZDUSSCGKSA-N 0 0 284.388 3.368 50 30 CGEARN Brc1cccc(CN=Nc2nccs2)c1 ZINC000031854291 368919785 /nfs/dbraw/zinc/91/97/85/368919785.db2.gz ZJMCTGLRGQYPLG-NTUHNPAUSA-N 0 0 282.166 3.352 50 30 CGEARN CC1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000032533746 368934189 /nfs/dbraw/zinc/93/41/89/368934189.db2.gz MCPHVMSDZCMLLN-UHFFFAOYSA-N 0 0 259.309 3.457 50 30 CGEARN C#CCNC(=O)c1sccc1-c1ccc(C)cc1 ZINC000032740754 368942666 /nfs/dbraw/zinc/94/26/66/368942666.db2.gz MXARRWQWJKLYFQ-UHFFFAOYSA-N 0 0 255.342 3.087 50 30 CGEARN C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C#N)cc1 ZINC000032912661 368952829 /nfs/dbraw/zinc/95/28/29/368952829.db2.gz WVTXVCNFAAUDOX-GFCCVEGCSA-N 0 0 265.316 3.441 50 30 CGEARN CC(=O)c1ccc(NCc2ccccc2C#N)cc1 ZINC000036397293 369020619 /nfs/dbraw/zinc/02/06/19/369020619.db2.gz VLTIVHOHBWGTGS-UHFFFAOYSA-N 0 0 250.301 3.373 50 30 CGEARN C[C@@H](NC(=O)NCc1cccc(F)c1)c1ccc(C#N)cc1 ZINC000036394890 369020972 /nfs/dbraw/zinc/02/09/72/369020972.db2.gz UQJLVVSCNFZFNF-GFCCVEGCSA-N 0 0 297.333 3.258 50 30 CGEARN CCOc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1 ZINC000040114083 369151615 /nfs/dbraw/zinc/15/16/15/369151615.db2.gz KUSXCRLGTVJONJ-MDZDMXLPSA-N 0 0 270.332 3.321 50 30 CGEARN CN(Cc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1 ZINC000040526275 369159353 /nfs/dbraw/zinc/15/93/53/369159353.db2.gz KZTUHLKOYXQHCN-UHFFFAOYSA-N 0 0 283.306 3.361 50 30 CGEARN C[C@H]1C[C@H]1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000042622037 369227350 /nfs/dbraw/zinc/22/73/50/369227350.db2.gz RAKBIQARDZJBKX-SUMWQHHRSA-N 0 0 276.339 3.076 50 30 CGEARN CC(C)OCc1ccc(CNc2ncccc2C#N)cc1 ZINC000048366212 369344200 /nfs/dbraw/zinc/34/42/00/369344200.db2.gz RNCQBQAEROLVJX-UHFFFAOYSA-N 0 0 281.359 3.490 50 30 CGEARN O=C(CN1CCC[C@H]1c1ccsc1)Nc1nncs1 ZINC000048574781 369360375 /nfs/dbraw/zinc/36/03/75/369360375.db2.gz FJSGSDCXESFZDP-JTQLQIEISA-N 0 0 294.405 3.025 50 30 CGEARN N#CC1(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)CCCC1 ZINC000049431390 369402343 /nfs/dbraw/zinc/40/23/43/369402343.db2.gz TWFIHLMNWYOBIC-DGKWVBSXSA-N 0 0 272.392 3.107 50 30 CGEARN Cc1cc(SCCOc2cccc(C#N)c2)nc(C)n1 ZINC000053821358 369489598 /nfs/dbraw/zinc/48/95/98/369489598.db2.gz UYRBMONICHWEQQ-UHFFFAOYSA-N 0 0 285.372 3.136 50 30 CGEARN N#CCN(C(=O)c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000057556759 369540202 /nfs/dbraw/zinc/54/02/02/369540202.db2.gz ZMDTWBZLLNMMGK-UHFFFAOYSA-N 0 0 269.131 3.122 50 30 CGEARN CN(Cc1ccco1)Cc1cn2ccccc2c1C#N ZINC000058155826 369555219 /nfs/dbraw/zinc/55/52/19/369555219.db2.gz MIWSJMHEIVMWHL-UHFFFAOYSA-N 0 0 265.316 3.036 50 30 CGEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1 ZINC000058281045 369561759 /nfs/dbraw/zinc/56/17/59/369561759.db2.gz OBKYIWMVOHZRAS-SOFGYWHQSA-N 0 0 274.247 3.101 50 30 CGEARN COc1cc(/C=C/C(=O)c2cccc(C#N)c2)ccc1O ZINC000065594190 369683600 /nfs/dbraw/zinc/68/36/00/369683600.db2.gz CHWMTEJWLHCWFW-FNORWQNLSA-N 0 0 279.295 3.169 50 30 CGEARN CN(C)c1ccc(C(=O)Nc2sccc2C#N)cc1F ZINC000065850421 369687177 /nfs/dbraw/zinc/68/71/77/369687177.db2.gz BOUDPVLXXJQYMJ-UHFFFAOYSA-N 0 0 289.335 3.077 50 30 CGEARN CCOc1cccc(C(=O)N[C@H](C#N)c2ccsc2)c1 ZINC000069812818 369771936 /nfs/dbraw/zinc/77/19/36/369771936.db2.gz SXZUJVRMQLWCBB-CQSZACIVSA-N 0 0 286.356 3.141 50 30 CGEARN Cc1c(N[C@@H](C)c2ccccn2)cc(C#N)cc1[N+](=O)[O-] ZINC000068658922 369746999 /nfs/dbraw/zinc/74/69/99/369746999.db2.gz UDLFLUFEBBXIOH-NSHDSACASA-N 0 0 282.303 3.343 50 30 CGEARN CC(C)C[C@@H](C#N)NC(=O)CCc1c[nH]c2ccccc12 ZINC000069417189 369758962 /nfs/dbraw/zinc/75/89/62/369758962.db2.gz WTUXSRQDZWXIAM-AWEZNQCLSA-N 0 0 283.375 3.155 50 30 CGEARN C[C@@H](NC(=O)C(C)(C)C#N)c1ccc(-c2ccncc2)cc1 ZINC000074296728 369874523 /nfs/dbraw/zinc/87/45/23/369874523.db2.gz KWOZITKSGQRKSI-CYBMUJFWSA-N 0 0 293.370 3.476 50 30 CGEARN C=CCCO[C@@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000075607165 369914587 /nfs/dbraw/zinc/91/45/87/369914587.db2.gz MVVSYBBWUHYKSZ-LBPRGKRZSA-N 0 0 289.379 3.034 50 30 CGEARN C=CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000091690270 370074439 /nfs/dbraw/zinc/07/44/39/370074439.db2.gz UTTVZJLMFGWZQW-UHFFFAOYSA-N 0 0 267.369 3.169 50 30 CGEARN CCCCO/C=C/C(=O)c1ccc(OC)c(OC)c1 ZINC000096308288 370210680 /nfs/dbraw/zinc/21/06/80/370210680.db2.gz PPILOUVKEJIULI-CSKARUKUSA-N 0 0 264.321 3.217 50 30 CGEARN C[C@@H](c1ccccn1)N(C)Cc1cc(C#N)cs1 ZINC000097113637 370227161 /nfs/dbraw/zinc/22/71/61/370227161.db2.gz JLXJQRHYZDFIHL-NSHDSACASA-N 0 0 257.362 3.208 50 30 CGEARN C=CCCO[C@@H](C)C(=O)O[C@@H](C)c1nc2ccccc2o1 ZINC000095461462 370198022 /nfs/dbraw/zinc/19/80/22/370198022.db2.gz QGSSFTZIKHDTTM-RYUDHWBXSA-N 0 0 289.331 3.413 50 30 CGEARN CC(C)Oc1cccc(/C=C\C(=O)c2cnn(C)c2)c1 ZINC000096134087 370204642 /nfs/dbraw/zinc/20/46/42/370204642.db2.gz XYWOYCUESCNGPL-FPLPWBNLSA-N 0 0 270.332 3.103 50 30 CGEARN CN1c2ccccc2S/C1=C/C(=O)c1cccnc1 ZINC000100288901 370275917 /nfs/dbraw/zinc/27/59/17/370275917.db2.gz GIPJCFAHAXFZET-OQLLNIDSSA-N 0 0 268.341 3.348 50 30 CGEARN O=C1c2ccccc2SC1=CNc1cccnc1 ZINC000100435988 370279182 /nfs/dbraw/zinc/27/91/82/370279182.db2.gz NVVFFZQGRKIAPR-LCYFTJDESA-N 0 0 254.314 3.324 50 30 CGEARN CCCC(=O)C1=C(NC)C[C@@H](C[C@H](C)SCC)CC1=O ZINC000100691706 370281739 /nfs/dbraw/zinc/28/17/39/370281739.db2.gz CSYWDCDNVHCZKY-NWDGAFQWSA-N 0 0 297.464 3.340 50 30 CGEARN C=CCn1c2c(cccc2C)s/c1=N\C(=O)C(C)C ZINC000100909761 370284660 /nfs/dbraw/zinc/28/46/60/370284660.db2.gz XGTBRPLQQRAYQH-NXVVXOECSA-N 0 0 274.389 3.281 50 30 CGEARN C/C(=N\c1ccccc1NS(C)(=O)=O)c1ccccc1 ZINC000101161213 370287016 /nfs/dbraw/zinc/28/70/16/370287016.db2.gz RPPJNJTWEXZEBS-FOWTUZBSSA-N 0 0 288.372 3.199 50 30 CGEARN CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000103710471 370332877 /nfs/dbraw/zinc/33/28/77/370332877.db2.gz KOVLSXMJFLEIRU-UHFFFAOYSA-N 0 0 295.174 3.208 50 30 CGEARN O=C(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000002558990 296160449 /nfs/dbraw/zinc/16/04/49/296160449.db2.gz IIDKLGQPNPUKBQ-UHFFFAOYSA-N 0 0 264.071 3.127 50 30 CGEARN Cc1ccc(C(C)(C)NC(=O)N2CCC[C@@H](C#N)C2)cc1 ZINC000426707199 372169888 /nfs/dbraw/zinc/16/98/88/372169888.db2.gz LPMUUQIAECTLBE-AWEZNQCLSA-N 0 0 285.391 3.175 50 30 CGEARN N#Cc1ccc(Oc2cc(Cl)ccc2Cl)nn1 ZINC000170059224 372634593 /nfs/dbraw/zinc/63/45/93/372634593.db2.gz YNHCRDKFELDCTR-UHFFFAOYSA-N 0 0 266.087 3.447 50 30 CGEARN Cc1cccc2ncnc(NCc3ccc(C#N)cc3)c12 ZINC000170652367 372646738 /nfs/dbraw/zinc/64/67/38/372646738.db2.gz TZRFWWIIVCIRDV-UHFFFAOYSA-N 0 0 274.327 3.422 50 30 CGEARN C[C@H](NCc1ccc(C#N)cc1F)c1cccc(O)c1 ZINC000178788986 373810276 /nfs/dbraw/zinc/81/02/76/373810276.db2.gz VRFSQQIWNPSZHJ-NSHDSACASA-N 0 0 270.307 3.254 50 30 CGEARN CCOc1cc(NC(=O)N(CC)C[C@H](C)C#N)ccc1C ZINC000078546288 541916015 /nfs/dbraw/zinc/91/60/15/541916015.db2.gz OTMYPKFYNWJVMS-GFCCVEGCSA-N 0 0 289.379 3.407 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(N(C)C)c(F)c2)c1 ZINC000083854331 541930698 /nfs/dbraw/zinc/93/06/98/541930698.db2.gz SDHLVEJWNVBNCO-UHFFFAOYSA-N 0 0 282.318 3.125 50 30 CGEARN COc1ccc(F)cc1[C@H](C)Nc1cc(C#N)ccn1 ZINC000330031797 374447151 /nfs/dbraw/zinc/44/71/51/374447151.db2.gz DMHIKVCUBHLGNG-JTQLQIEISA-N 0 0 271.295 3.274 50 30 CGEARN C[C@@H](Oc1ccc(N(C)C(N)=O)cc1)c1cccc(C#N)c1 ZINC000194629175 376027562 /nfs/dbraw/zinc/02/75/62/376027562.db2.gz LKIADYGZSZHWMH-GFCCVEGCSA-N 0 0 295.342 3.213 50 30 CGEARN C=CCNC(=O)[C@@H](C)Sc1nc(-c2ccccc2)co1 ZINC000195112665 376081197 /nfs/dbraw/zinc/08/11/97/376081197.db2.gz IPBWOGAVIMTKDS-LLVKDONJSA-N 0 0 288.372 3.124 50 30 CGEARN C=C[C@@H](C)N1CCO[C@@H](c2nc(C(C)(C)C)cs2)C1 ZINC000222189628 376230908 /nfs/dbraw/zinc/23/09/08/376230908.db2.gz CYPTVFMTIQHFTA-VXGBXAGGSA-N 0 0 280.437 3.388 50 30 CGEARN CC(C)[C@@H]1N(c2ccc([N+](=O)[O-])cc2C#N)CC12CCC2 ZINC000240668546 376776073 /nfs/dbraw/zinc/77/60/73/376776073.db2.gz HNGXXYXMKXORMF-HNNXBMFYSA-N 0 0 285.347 3.481 50 30 CGEARN N#Cc1c(Cl)nsc1N1CCCC[C@H]1C(F)F ZINC000241124247 376776297 /nfs/dbraw/zinc/77/62/97/376776297.db2.gz JGRKYXLJTLYCMI-ZETCQYMHSA-N 0 0 277.727 3.292 50 30 CGEARN CCOc1ccc(C=Nc2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000252460761 377623354 /nfs/dbraw/zinc/62/33/54/377623354.db2.gz HYKQGXOQUGFTPP-UHFFFAOYSA-N 0 0 285.303 3.326 50 30 CGEARN CCOC(=O)c1ccc(N=Cc2cccc(O)c2O)cc1 ZINC000252460763 377623836 /nfs/dbraw/zinc/62/38/36/377623836.db2.gz HZERKWBALDJSSY-UHFFFAOYSA-N 0 0 285.299 3.025 50 30 CGEARN COc1cc(C=Nc2cccc(C#N)c2)ccc1OC(C)=O ZINC000252462503 377624131 /nfs/dbraw/zinc/62/41/31/377624131.db2.gz SVDREYOZRHVWFT-UHFFFAOYSA-N 0 0 294.310 3.243 50 30 CGEARN O=C(C=C1NC[C@H](c2ccccc2)O1)c1ccccc1 ZINC000252497202 377632688 /nfs/dbraw/zinc/63/26/88/377632688.db2.gz QBJDSMZBPABJSC-FEEIMYBTSA-N 0 0 265.312 3.072 50 30 CGEARN CC(=NN1CCN(c2ccccc2)CC1)c1cccs1 ZINC000252624391 377643316 /nfs/dbraw/zinc/64/33/16/377643316.db2.gz PNECQWSKYCTPIN-UHFFFAOYSA-N 0 0 285.416 3.294 50 30 CGEARN CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=NN ZINC000252630898 377645547 /nfs/dbraw/zinc/64/55/47/377645547.db2.gz VFQGPDOOBKOORB-UHFFFAOYSA-N 0 0 271.364 3.202 50 30 CGEARN C[C@H]1CCc2c(sc(N=Cc3ccco3)c2C(N)=O)C1 ZINC000252679794 377650430 /nfs/dbraw/zinc/65/04/30/377650430.db2.gz RIMRNXMVSDACQM-VIFPVBQESA-N 0 0 288.372 3.315 50 30 CGEARN CCCCC[C@@H]1CC(=NO)C=C(C)[C@@H]1C(=O)OC ZINC000254809188 377713150 /nfs/dbraw/zinc/71/31/50/377713150.db2.gz XZYFNMUHJRGSML-YPMHNXCESA-N 0 0 253.342 3.152 50 30 CGEARN CN=c1scc(-c2ccccc2)n1N=Cc1ccco1 ZINC000254848916 377715185 /nfs/dbraw/zinc/71/51/85/377715185.db2.gz PNEOTEDTVFWGIY-UHFFFAOYSA-N 0 0 283.356 3.222 50 30 CGEARN S=C(NN=C[C@H]1CC=CCC1)NC1CCCCC1 ZINC000254845054 377715262 /nfs/dbraw/zinc/71/52/62/377715262.db2.gz GMZXRFAQHCDWKS-LBPRGKRZSA-N 0 0 265.426 3.125 50 30 CGEARN C[C@]1(Cc2ccc(F)cc2)CCCN1c1ccc(C#N)nn1 ZINC000585087365 378397020 /nfs/dbraw/zinc/39/70/20/378397020.db2.gz KXNHAEPLMRAXIQ-QGZVFWFLSA-N 0 0 296.349 3.089 50 30 CGEARN CC(=O)Nc1nc(C2CC2)cc(-c2ccco2)c1C#N ZINC000000103161 169537349 /nfs/dbraw/zinc/53/73/49/169537349.db2.gz ZJRZUTAPJOONMP-UHFFFAOYSA-N 0 0 267.288 3.049 50 30 CGEARN N#Cc1ccc(-c2csc(-c3ccno3)n2)cc1 ZINC000000114019 169540628 /nfs/dbraw/zinc/54/06/28/169540628.db2.gz VZBBRNPBKJUAGB-UHFFFAOYSA-N 0 0 253.286 3.337 50 30 CGEARN COc1cccc(-c2cc(C#N)c(NC(=O)C(C)C)o2)c1 ZINC000000144037 169552645 /nfs/dbraw/zinc/55/26/45/169552645.db2.gz CMZMMOZQSSTGKI-UHFFFAOYSA-N 0 0 284.315 3.421 50 30 CGEARN NC(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000297964 169600833 /nfs/dbraw/zinc/60/08/33/169600833.db2.gz MJTNKOGVLCXKES-GIJQJNRQSA-N 0 0 263.300 3.017 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1ccccc1F ZINC000004050575 285025014 /nfs/dbraw/zinc/02/50/14/285025014.db2.gz PWJDMLKGJLNPOA-FMIVXFBMSA-N 0 0 254.260 3.484 50 30 CGEARN Cc1nc2ccccc2nc1CSCCCC#N ZINC000190878012 262186483 /nfs/dbraw/zinc/18/64/83/262186483.db2.gz MCUFORHSXVNWAQ-UHFFFAOYSA-N 0 0 257.362 3.475 50 30 CGEARN COc1ccccc1-n1ccnc1-c1ccccc1C#N ZINC000071754517 256878696 /nfs/dbraw/zinc/87/86/96/256878696.db2.gz IVAZJVUSVXKUHN-UHFFFAOYSA-N 0 0 275.311 3.420 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccc(O)cc2)cc1OC ZINC000004179429 533273344 /nfs/dbraw/zinc/27/33/44/533273344.db2.gz YJOFVKGINLOQRZ-MDZDMXLPSA-N 0 0 299.326 3.218 50 30 CGEARN C=CCn1c([C@H](CCCC)C[C@H](C)O)n[nH]c1=S ZINC000002285343 391915854 /nfs/dbraw/zinc/91/58/54/391915854.db2.gz QMSQBJMZVDKFJC-WDEREUQCSA-N 0 0 269.414 3.171 50 30 CGEARN Cc1ccc([C@@H](OC[C@@H]2CO2)c2ccccc2)cc1 ZINC000003389613 391916834 /nfs/dbraw/zinc/91/68/34/391916834.db2.gz JEFBFSPUPJAMED-IRXDYDNUSA-N 0 0 254.329 3.500 50 30 CGEARN Cc1cc(F)ccc1NC(=O)c1ccc(C#N)cc1 ZINC000005617680 391925467 /nfs/dbraw/zinc/92/54/67/391925467.db2.gz VJRWTAUWHCJGQA-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN Cc1ccc(SCC(=O)N[C@@](C)(C#N)C2CC2)cc1C ZINC000007536347 391927215 /nfs/dbraw/zinc/92/72/15/391927215.db2.gz NTBULVWCFMHWAT-INIZCTEOSA-N 0 0 288.416 3.204 50 30 CGEARN C[C@H]1c2ccsc2CCN1C(=O)c1cccc(C#N)c1 ZINC000007829929 391927240 /nfs/dbraw/zinc/92/72/40/391927240.db2.gz ZHMUHSLFVOPHHC-NSHDSACASA-N 0 0 282.368 3.379 50 30 CGEARN COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)C2CC2)cc1 ZINC000012350463 391929547 /nfs/dbraw/zinc/92/95/47/391929547.db2.gz DXYXCZMVQSUPJD-SBSYXSKNSA-N 0 0 273.332 3.128 50 30 CGEARN C=CCN(Cc1cnn(CC)c1)Cc1ccccc1C ZINC000055211650 392097076 /nfs/dbraw/zinc/09/70/76/392097076.db2.gz NLWCRLKEZJCOQF-UHFFFAOYSA-N 0 0 269.392 3.400 50 30 CGEARN CC(C)[C@H](Sc1ccccc1)C(=O)N=C1NCCS1 ZINC000060372968 392120365 /nfs/dbraw/zinc/12/03/65/392120365.db2.gz SCZNKTKMTMPXHZ-LBPRGKRZSA-N 0 0 294.445 3.022 50 30 CGEARN C=CCCCN(C)C(=O)CCc1cc(OC)ccc1OC ZINC000071914817 392192880 /nfs/dbraw/zinc/19/28/80/392192880.db2.gz YMGBKSOQMXNBBA-UHFFFAOYSA-N 0 0 291.391 3.061 50 30 CGEARN N#C[C@H](c1ccccc1)c1ccc(NC(N)=O)cc1Cl ZINC000079679104 392221533 /nfs/dbraw/zinc/22/15/33/392221533.db2.gz PPULVNBCBXUYJF-CYBMUJFWSA-N 0 0 285.734 3.486 50 30 CGEARN CCn1cc(C(=O)/C=C\C2=Cc3ccccc3OC2)cn1 ZINC000096298188 392247866 /nfs/dbraw/zinc/24/78/66/392247866.db2.gz CTESBAWNYJBUKO-FPLPWBNLSA-N 0 0 280.327 3.118 50 30 CGEARN C[C@@H](CC(=O)NC1(C#N)CC1)c1ccccc1C(F)(F)F ZINC000096423745 392253667 /nfs/dbraw/zinc/25/36/67/392253667.db2.gz KNEBKLYWAMCFAO-JTQLQIEISA-N 0 0 296.292 3.371 50 30 CGEARN CCS[C@@H](C)C[C@@H]1Cc2onc(C)c2/C(=N\O)C1 ZINC000100523676 392266902 /nfs/dbraw/zinc/26/69/02/392266902.db2.gz WSPHPYGXDDGWJW-IQJUBKRVSA-N 0 0 268.382 3.255 50 30 CGEARN C#Cc1cncc(C(=O)Nc2cccc(Cl)c2F)c1 ZINC000242324380 131080112 /nfs/dbraw/zinc/08/01/12/131080112.db2.gz ZAUBUSQSVWRQQQ-UHFFFAOYSA-N 0 0 274.682 3.108 50 30 CGEARN O=C(NCCSc1ccccc1)c1ccc2nonc2c1 ZINC000328592652 392676412 /nfs/dbraw/zinc/67/64/12/392676412.db2.gz SDZSKVJJWXLSQK-UHFFFAOYSA-N 0 0 299.355 3.320 50 30 CGEARN Cc1csc([C@@H](C#N)C(=O)c2cccc(N(C)C)c2)n1 ZINC000390833631 392928126 /nfs/dbraw/zinc/92/81/26/392928126.db2.gz KNPLKBVDQMMBMW-ZDUSSCGKSA-N 0 0 285.372 3.008 50 30 CGEARN COc1cc(C=Nc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000252623436 393124110 /nfs/dbraw/zinc/12/41/10/393124110.db2.gz ORJWKTPRZXOION-UHFFFAOYSA-N 0 0 286.287 3.363 50 30 CGEARN Cc1ccc(-c2c(C#N)c(=O)[nH]c3c2CCCC3)cc1 ZINC000041377335 292029491 /nfs/dbraw/zinc/02/94/91/292029491.db2.gz DBNKKRQUWDRVKP-UHFFFAOYSA-N 0 0 264.328 3.101 50 30 CGEARN Cc1ccc(/N=C2\c3cc(C)ccc3NC2=O)cc1 ZINC000006390762 292041847 /nfs/dbraw/zinc/04/18/47/292041847.db2.gz IWYBNHMNMZRIAW-UHFFFAOYSA-N 0 0 250.301 3.376 50 30 CGEARN C=CCC(=O)NCc1cccnc1Oc1ccccc1 ZINC000011821603 397604251 /nfs/dbraw/zinc/60/42/51/397604251.db2.gz YDPHMMRHVUNAIV-UHFFFAOYSA-N 0 0 268.316 3.066 50 30 CGEARN Cc1nc(-c2cccc(Oc3ccc(C#N)cn3)c2)no1 ZINC000044975554 397620788 /nfs/dbraw/zinc/62/07/88/397620788.db2.gz DSHUPIZVAWUUHH-UHFFFAOYSA-N 0 0 278.271 3.104 50 30 CGEARN CCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1 ZINC000047380262 397632123 /nfs/dbraw/zinc/63/21/23/397632123.db2.gz UGVUSFKCBNDVKF-JXMROGBWSA-N 0 0 270.332 3.023 50 30 CGEARN Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C#N)c3N2)cc1 ZINC000002782681 292276520 /nfs/dbraw/zinc/27/65/20/292276520.db2.gz WWHORDBQQHWBOB-OLZOCXBDSA-N 0 0 288.301 3.426 50 30 CGEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1F ZINC000003503818 287121571 /nfs/dbraw/zinc/12/15/71/287121571.db2.gz ZOVWRXVHVNUIMV-LLVKDONJSA-N 0 0 284.290 3.103 50 30 CGEARN Cc1ccc(/N=C/c2ccccc2O)cc1[N+](=O)[O-] ZINC000002164737 169777962 /nfs/dbraw/zinc/77/79/62/169777962.db2.gz WRWQKZQDOQONHW-OQLLNIDSSA-N 0 0 256.261 3.359 50 30 CGEARN C=CCSc1nc2sc3c(c2c(N)n1)CCC3 ZINC000002217357 169781860 /nfs/dbraw/zinc/78/18/60/169781860.db2.gz BBWRDUGLWTUSKC-UHFFFAOYSA-N 0 0 263.391 3.040 50 30 CGEARN N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(O)cc1 ZINC000003047616 169851031 /nfs/dbraw/zinc/85/10/31/169851031.db2.gz FSXKUPOQCKCJBO-UHFFFAOYSA-N 0 0 280.205 3.470 50 30 CGEARN N#CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 ZINC000004747511 170011192 /nfs/dbraw/zinc/01/11/92/170011192.db2.gz QQQJMNZEBQDGKB-UHFFFAOYSA-N 0 0 289.718 3.228 50 30 CGEARN Cc1nc2ccccc2nc1N=NC(C)c1cccnc1 ZINC000004765136 170013645 /nfs/dbraw/zinc/01/36/45/170013645.db2.gz VKUBIIWIYUAQES-RGVLZGJSSA-N 0 0 277.331 3.169 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1 ZINC000004834706 170026530 /nfs/dbraw/zinc/02/65/30/170026530.db2.gz VXOBSQJATPAHGK-KRXBUXKQSA-N 0 0 296.322 3.363 50 30 CGEARN C=CCOc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004867455 170033503 /nfs/dbraw/zinc/03/35/03/170033503.db2.gz LNLVXTFGFBRUAV-UHFFFAOYSA-N 0 0 298.298 3.412 50 30 CGEARN Clc1ccccc1CN=Nc1nccnc1Cl ZINC000004947218 170043866 /nfs/dbraw/zinc/04/38/66/170043866.db2.gz YAAWMQCYPMXHOR-FRKPEAEDSA-N 0 0 267.119 3.229 50 30 CGEARN C(=NNc1ncnc2sc3c(c21)CCC3)c1ccco1 ZINC000005051197 170061345 /nfs/dbraw/zinc/06/13/45/170061345.db2.gz KCGGWPAIEPHPGW-REZTVBANSA-N 0 0 284.344 3.219 50 30 CGEARN N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000005129752 170069116 /nfs/dbraw/zinc/06/91/16/170069116.db2.gz RCGWRWITXGVUNO-FNORWQNLSA-N 0 0 291.306 3.226 50 30 CGEARN CN(C)c1ccc(/C=C/C(=O)c2ccncc2)cc1 ZINC000005208027 170076154 /nfs/dbraw/zinc/07/61/54/170076154.db2.gz YTNVGBORROVGTO-VMPITWQZSA-N 0 0 252.317 3.044 50 30 CGEARN N#CCSc1nnc(-c2cccc(Cl)c2)o1 ZINC000005391816 170093900 /nfs/dbraw/zinc/09/39/00/170093900.db2.gz LTBKLCLNUPOTSY-UHFFFAOYSA-N 0 0 251.698 3.006 50 30 CGEARN N#Cc1ccc(COC(=O)c2cc3ccccc3[nH]2)cc1 ZINC000005531688 170109507 /nfs/dbraw/zinc/10/95/07/170109507.db2.gz ISXGUURZXKHDFF-UHFFFAOYSA-N 0 0 276.295 3.397 50 30 CGEARN CC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C#N)o2)cc1 ZINC000005540563 170110798 /nfs/dbraw/zinc/11/07/98/170110798.db2.gz YECGNTJEZBNLII-JTQLQIEISA-N 0 0 283.283 3.218 50 30 CGEARN C[C@@H](C#N)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000005612120 170119887 /nfs/dbraw/zinc/11/98/87/170119887.db2.gz NJFQCZPHWZGRDT-ZDUSSCGKSA-N 0 0 265.312 3.274 50 30 CGEARN Cc1ccc(F)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000006308463 170189747 /nfs/dbraw/zinc/18/97/47/170189747.db2.gz MNVXALAXCVMTAZ-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN N#Cc1ccc(COC(=O)c2cc(Cl)ccc2O)cc1 ZINC000006506119 170208069 /nfs/dbraw/zinc/20/80/69/170208069.db2.gz SMXZEZKRQQMPHL-UHFFFAOYSA-N 0 0 287.702 3.274 50 30 CGEARN C=CCn1c(C)cc(-c2csc(CC#N)n2)c1C ZINC000006558741 170213095 /nfs/dbraw/zinc/21/30/95/170213095.db2.gz VSZJVGNRPYAPFS-UHFFFAOYSA-N 0 0 257.362 3.481 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OC ZINC000006667083 170224299 /nfs/dbraw/zinc/22/42/99/170224299.db2.gz INUGQAHOPUVTAQ-SOFGYWHQSA-N 0 0 284.311 3.306 50 30 CGEARN C#CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1 ZINC000006743702 170238386 /nfs/dbraw/zinc/23/83/86/170238386.db2.gz PHXFIDAMHPDLSR-UHFFFAOYSA-N 0 0 299.757 3.282 50 30 CGEARN COc1ccccc1/C=C/C(=O)Nc1ccc(C#N)cc1 ZINC000006848903 170248752 /nfs/dbraw/zinc/24/87/52/170248752.db2.gz ZHZXPIFVFXPTJI-DHZHZOJOSA-N 0 0 278.311 3.219 50 30 CGEARN N#Cc1cccc(OC(=O)c2cc3c(s2)CCC3)c1 ZINC000006949009 170258363 /nfs/dbraw/zinc/25/83/63/170258363.db2.gz RJICOWYJLQXIMA-UHFFFAOYSA-N 0 0 269.325 3.328 50 30 CGEARN N#CCCN(C(=O)c1noc2c1CCCC2)c1ccccc1 ZINC000007000223 170261338 /nfs/dbraw/zinc/26/13/38/170261338.db2.gz ROCYXONFEALCEY-UHFFFAOYSA-N 0 0 295.342 3.114 50 30 CGEARN COc1cc(C#N)ccc1OCc1ccccc1C#N ZINC000007006414 170262083 /nfs/dbraw/zinc/26/20/83/170262083.db2.gz RFBOTJGSRAGXQS-UHFFFAOYSA-N 0 0 264.284 3.018 50 30 CGEARN COc1ccccc1NN=C(C)c1ccc([N+](=O)[O-])o1 ZINC000007036537 170263339 /nfs/dbraw/zinc/26/33/39/170263339.db2.gz XRSNYFYPDMYUNU-ZROIWOOFSA-N 0 0 275.264 3.033 50 30 CGEARN COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000007223444 170272911 /nfs/dbraw/zinc/27/29/11/170272911.db2.gz VJZABCIWNNNVOH-LBPRGKRZSA-N 0 0 295.342 3.006 50 30 CGEARN Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1F ZINC000007698968 170298045 /nfs/dbraw/zinc/29/80/45/170298045.db2.gz IEXJDKIHALYLKD-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN Cc1cccn2cc(COc3ccccc3C#N)nc12 ZINC000008135030 170320564 /nfs/dbraw/zinc/32/05/64/170320564.db2.gz VOYIKNXDHMHEBJ-UHFFFAOYSA-N 0 0 263.300 3.093 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=O)c1 ZINC000008148186 170321534 /nfs/dbraw/zinc/32/15/34/170321534.db2.gz YALPTOBJBTWXOU-UHFFFAOYSA-N 0 0 268.228 3.071 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2ncccc2C)cc1OC ZINC000008163250 170322206 /nfs/dbraw/zinc/32/22/06/170322206.db2.gz ILVYBSHSCNOBKY-UHFFFAOYSA-N 0 0 298.342 3.216 50 30 CGEARN Cc1ccc(C=CC(=O)c2c(C)cc(C)[nH]c2=O)cc1 ZINC000008666809 170344819 /nfs/dbraw/zinc/34/48/19/170344819.db2.gz LLWWGGCWHXOTOS-CMDGGOBGSA-N 0 0 267.328 3.196 50 30 CGEARN COc1ccc(OCCNc2ccc(C#N)cc2)cc1 ZINC000008720343 170349104 /nfs/dbraw/zinc/34/91/04/170349104.db2.gz RCSUPMKOIJVWQK-UHFFFAOYSA-N 0 0 268.316 3.058 50 30 CGEARN CSc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1 ZINC000008730730 170350736 /nfs/dbraw/zinc/35/07/36/170350736.db2.gz PAAZUUFLLAOOSM-UHFFFAOYSA-N 0 0 275.358 3.105 50 30 CGEARN Cc1cc(F)ccc1NCC(=O)Nc1ccccc1C#N ZINC000009384881 170375693 /nfs/dbraw/zinc/37/56/93/170375693.db2.gz BBJROVKUPWCLGQ-UHFFFAOYSA-N 0 0 283.306 3.056 50 30 CGEARN N#CCCSc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000009953114 170392081 /nfs/dbraw/zinc/39/20/81/170392081.db2.gz HIVHANNCDPGBPU-UHFFFAOYSA-N 0 0 270.361 3.150 50 30 CGEARN CCn1cc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cn1 ZINC000010110131 170397843 /nfs/dbraw/zinc/39/78/43/170397843.db2.gz HEWUPJLZRPVHDY-IRXDYDNUSA-N 0 0 293.374 3.291 50 30 CGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1 ZINC000012361988 170479219 /nfs/dbraw/zinc/47/92/19/170479219.db2.gz MSLWEOOAQXUPKJ-CYBMUJFWSA-N 0 0 283.352 3.234 50 30 CGEARN CN(Cc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000012895649 170517738 /nfs/dbraw/zinc/51/77/38/170517738.db2.gz XUQZOOFMXPXSHP-UHFFFAOYSA-N 0 0 283.306 3.361 50 30 CGEARN O=C(C=CNc1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000013468925 170552992 /nfs/dbraw/zinc/55/29/92/170552992.db2.gz DGSOHLCLNKHDSN-VOTSOKGWSA-N 0 0 274.301 3.465 50 30 CGEARN COc1cc([N+](=O)[O-])ccc1NC=C1CCCCC1=O ZINC000016195927 170690289 /nfs/dbraw/zinc/69/02/89/170690289.db2.gz IIGYPERQDQSVNC-KTKRTIGZSA-N 0 0 276.292 3.042 50 30 CGEARN COc1ccc([C@H](C#N)NCCc2ccccc2)cc1 ZINC000020173554 171041487 /nfs/dbraw/zinc/04/14/87/171041487.db2.gz PDZHAPUPTPALFO-KRWDZBQOSA-N 0 0 266.344 3.092 50 30 CGEARN CN(C(=S)Nc1ccccc1)C1(C#N)CCCC1 ZINC000020280902 171132905 /nfs/dbraw/zinc/13/29/05/171132905.db2.gz OFCNOISQVGGCKB-UHFFFAOYSA-N 0 0 259.378 3.152 50 30 CGEARN COc1ccc(Cl)cc1NC(=O)C1(C#N)CCCC1 ZINC000020962438 171282090 /nfs/dbraw/zinc/28/20/90/171282090.db2.gz BSKVLCZZKAWMJE-UHFFFAOYSA-N 0 0 278.739 3.371 50 30 CGEARN C=C(C)Cn1c2ccccc2nc1[C@@H]1CCCN1C(C)=O ZINC000021787364 171322821 /nfs/dbraw/zinc/32/28/21/171322821.db2.gz HAQLYFVHJJROGL-INIZCTEOSA-N 0 0 283.375 3.296 50 30 CGEARN CN=C(Nc1ccc(C(C)=O)cc1)c1cccs1 ZINC000023653157 171424984 /nfs/dbraw/zinc/42/49/84/171424984.db2.gz PNHKVKCSVKAILO-UHFFFAOYSA-N 0 0 258.346 3.248 50 30 CGEARN Cc1cc(C(=O)N(C)Cc2ccc(C#N)cc2)c(C)o1 ZINC000032615616 171740202 /nfs/dbraw/zinc/74/02/02/171740202.db2.gz DVERUPRXJOECHH-UHFFFAOYSA-N 0 0 268.316 3.040 50 30 CGEARN COc1ccc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)cc1 ZINC000032912660 171761226 /nfs/dbraw/zinc/76/12/26/171761226.db2.gz QOJMFRDSDQRGBT-GFCCVEGCSA-N 0 0 295.342 3.450 50 30 CGEARN CC/C=N/OCc1c(F)c(F)c(F)c(F)c1F ZINC000038824107 174156187 /nfs/dbraw/zinc/15/61/87/174156187.db2.gz BOPZGAUHLLBMFA-HQYXKAPLSA-N 0 0 253.170 3.295 50 30 CGEARN N#Cc1ccc(NCc2nc3ccccc3s2)nc1 ZINC000040480115 174284105 /nfs/dbraw/zinc/28/41/05/174284105.db2.gz QDXPIZZDMGBQCF-UHFFFAOYSA-N 0 0 266.329 3.175 50 30 CGEARN N#Cc1ccc(Oc2cc(Cl)nc(N)n2)c(Cl)c1 ZINC000043534974 175063605 /nfs/dbraw/zinc/06/36/05/175063605.db2.gz LAJXUVQQSHGTGM-UHFFFAOYSA-N 0 0 281.102 3.030 50 30 CGEARN C#Cc1cccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)c1 ZINC000043982029 175134236 /nfs/dbraw/zinc/13/42/36/175134236.db2.gz PKIAHRYNNYLOFK-TZMCWYRMSA-N 0 0 256.349 3.368 50 30 CGEARN COCCOc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 ZINC000044027695 175138706 /nfs/dbraw/zinc/13/87/06/175138706.db2.gz BPZQGPAURKMJTJ-BJMVGYQFSA-N 0 0 298.338 3.314 50 30 CGEARN C[C@H](Sc1ccc(C#N)cc1)C(=O)NC1CCCC1 ZINC000065595038 175753294 /nfs/dbraw/zinc/75/32/94/175753294.db2.gz IZKOZKIVRFGJHW-NSHDSACASA-N 0 0 274.389 3.098 50 30 CGEARN N#Cc1c(F)cccc1Oc1cccc(-n2cncn2)c1 ZINC000072290792 176361639 /nfs/dbraw/zinc/36/16/39/176361639.db2.gz KTZGYDLTKZGGIN-UHFFFAOYSA-N 0 0 280.262 3.070 50 30 CGEARN CCCCNC(=O)NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000075092509 176657875 /nfs/dbraw/zinc/65/78/75/176657875.db2.gz GTXORKHSSGMKSE-UHFFFAOYSA-N 0 0 298.308 3.156 50 30 CGEARN Cn1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cn1 ZINC000049151517 416467371 /nfs/dbraw/zinc/46/73/71/416467371.db2.gz GONFUPKZHQLYKB-QPJJXVBHSA-N 0 0 280.249 3.335 50 30 CGEARN C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O ZINC000001402955 416444458 /nfs/dbraw/zinc/44/44/58/416444458.db2.gz ZWGWOKUCQZEWFI-UHFFFAOYSA-N 0 0 270.719 3.226 50 30 CGEARN N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(F)cc1 ZINC000016552655 260100641 /nfs/dbraw/zinc/10/06/41/260100641.db2.gz JHYVXRZVLKMXOU-UHFFFAOYSA-N 0 0 298.321 3.168 50 30 CGEARN CC(C)(C)OC(=O)N[C@]1(CC=O)CC[C@H]2C[C@@H]1C2(C)C ZINC000072482008 260276505 /nfs/dbraw/zinc/27/65/05/260276505.db2.gz KXCBNLCSEZKOKY-OZVIIMIRSA-N 0 0 281.396 3.295 50 30 CGEARN CCO/N=C1/C[C@H](c2ccccc2)Cc2noc(C)c21 ZINC000004006420 276272264 /nfs/dbraw/zinc/27/22/64/276272264.db2.gz PIFLAQZRYOFLPG-FSLWVPIDSA-N 0 0 270.332 3.454 50 30 CGEARN CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O ZINC000020790482 277045414 /nfs/dbraw/zinc/04/54/14/277045414.db2.gz OJWPPALFXNULHP-UHFFFAOYSA-N 0 0 265.316 3.173 50 30 CGEARN C[C@@H]1CN(c2snc(Cl)c2C#N)C(C)(C)C1 ZINC000225543371 277925273 /nfs/dbraw/zinc/92/52/73/277925273.db2.gz CMNPISXKYSWNGH-ZETCQYMHSA-N 0 0 255.774 3.293 50 30 CGEARN CC1(C)CC(=O)C(=CN[C@H]2CCCc3ccccc32)C(=O)C1 ZINC000100442167 278184112 /nfs/dbraw/zinc/18/41/12/278184112.db2.gz PTCRMWZDNPYSTD-INIZCTEOSA-N 0 0 297.398 3.496 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cccs1 ZINC000001424264 278184408 /nfs/dbraw/zinc/18/44/08/278184408.db2.gz GYKQSBYFQUKPGP-SECBINFHSA-N 0 0 276.357 3.422 50 30 CGEARN N#Cc1c(F)cccc1OC(Cl)(Cl)Cl ZINC000095215459 279496050 /nfs/dbraw/zinc/49/60/50/279496050.db2.gz YYEZRWWIJAUPRL-UHFFFAOYSA-N 0 0 254.475 3.404 50 30 CGEARN O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)[C@H]([N+](=O)[O-])O2 ZINC000100796941 280250409 /nfs/dbraw/zinc/25/04/09/280250409.db2.gz NVQZCTRBTYDZTK-TZMCWYRMSA-N 0 0 293.706 3.064 50 30 CGEARN Cc1cc2c(cc1C)NC(=C1C(=O)c3ccccc3C1=O)N2 ZINC000100937257 280672526 /nfs/dbraw/zinc/67/25/26/280672526.db2.gz CJGPOEOXGJKYKT-UHFFFAOYSA-N 0 0 290.322 3.432 50 30 CGEARN CC1(C)C[C@@H](NC(=O)c2c[nH]c3cccnc32)C(C)(C)O1 ZINC000329849955 281298768 /nfs/dbraw/zinc/29/87/68/281298768.db2.gz NYIGFWLPIQQARX-GFCCVEGCSA-N 0 0 287.363 3.214 50 30 CGEARN Cc1[nH]nc2c1[C@@H](c1ccc(C#N)cc1)SCC(=O)N2 ZINC000044891988 281780732 /nfs/dbraw/zinc/78/07/32/281780732.db2.gz RXUMQEYMXVTRKX-CYBMUJFWSA-N 0 0 284.344 3.014 50 30 CGEARN Cc1ccc(OC2CCN(C(=O)CCCC#N)CC2)cc1 ZINC000291759729 328266269 /nfs/dbraw/zinc/26/62/69/328266269.db2.gz UOAWMZOGZRAECG-UHFFFAOYSA-N 0 0 286.375 3.059 50 30 CGEARN C=CC[C@@H](CCO[C@H]1CCCCO1)C(=O)OC(C)(C)C ZINC000045072088 328394788 /nfs/dbraw/zinc/39/47/88/328394788.db2.gz KHXJSJAVCRIEHO-KBPBESRZSA-N 0 0 284.396 3.454 50 30 CGEARN C=CCCC[C@H](C)NC(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000097234249 329526801 /nfs/dbraw/zinc/52/68/01/329526801.db2.gz SPWXVMZKZFFINQ-ZFWWWQNUSA-N 0 0 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C=CCOc1ccccc1CN(CC)Cc1cc(C)nn1C ZINC000055183308 519066999 /nfs/dbraw/zinc/06/69/99/519066999.db2.gz FQYSHSLCDFIUOW-UHFFFAOYSA-N 0 0 299.418 3.315 50 30 CGEARN C=CCc1c(OC)ccnc1NC(=O)OC(C)(C)C ZINC000066054244 519121800 /nfs/dbraw/zinc/12/18/00/519121800.db2.gz KZGLXTDLGBAJLV-UHFFFAOYSA-N 0 0 264.325 3.166 50 30 CGEARN CCOc1ccc(CCC(=O)N[C@@H](C#N)CC(C)C)cc1 ZINC000069463689 520943081 /nfs/dbraw/zinc/94/30/81/520943081.db2.gz SZTXEIOGCGBTCH-OAHLLOKOSA-N 0 0 288.391 3.072 50 30 CGEARN CCOc1ccc(CCC(=O)N[C@H](C#N)CC(C)C)cc1 ZINC000069463686 520943625 /nfs/dbraw/zinc/94/36/25/520943625.db2.gz SZTXEIOGCGBTCH-HNNXBMFYSA-N 0 0 288.391 3.072 50 30 CGEARN Cc1nc(Sc2nccc(C#N)c2[N+](=O)[O-])sc1C ZINC000096472230 534532956 /nfs/dbraw/zinc/53/29/56/534532956.db2.gz QKBRJMVHXXLEFQ-UHFFFAOYSA-N 0 0 292.345 3.086 50 30 CGEARN CCn1nccc1C(=O)/C=C/c1ccccc1OC(F)F ZINC000006490117 523709811 /nfs/dbraw/zinc/70/98/11/523709811.db2.gz CGTPIPQGSAVKJH-BQYQJAHWSA-N 0 0 292.285 3.401 50 30 CGEARN C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccccc1Cl ZINC000069741229 524322991 /nfs/dbraw/zinc/32/29/91/524322991.db2.gz XCGPINPUMRIUME-NSHDSACASA-N 0 0 276.767 3.494 50 30 CGEARN Cc1cccc(SCC(=O)N[C@@](C)(C#N)C(C)C)c1 ZINC000049373195 524808833 /nfs/dbraw/zinc/80/88/33/524808833.db2.gz PVSDUXHXUXMBAM-HNNXBMFYSA-N 0 0 276.405 3.142 50 30 CGEARN Cc1ccccc1NC(=O)[C@H](C#N)Cc1ccsc1 ZINC000057523243 525261394 /nfs/dbraw/zinc/26/13/94/525261394.db2.gz AKEHILRFEJKCPQ-ZDUSSCGKSA-N 0 0 270.357 3.378 50 30 CGEARN C=CCc1cc(C)cc(C)c1OCCn1ccnc1 ZINC000016488767 527235269 /nfs/dbraw/zinc/23/52/69/527235269.db2.gz UDQJLPCNAKPQMB-UHFFFAOYSA-N 0 0 256.349 3.307 50 30 CGEARN O=C1Nc2c(ccc(Cl)c2Cl)/C1=N/N1CCCCC1 ZINC000089768219 640658146 /nfs/dbraw/zinc/65/81/46/640658146.db2.gz KLSKOGREWZOYFH-UHFFFAOYSA-N 0 0 298.173 3.136 50 30 CGEARN COc1ccccc1/C=C\C(=O)c1cccc(O)c1 ZINC000097993488 640888180 /nfs/dbraw/zinc/88/81/80/640888180.db2.gz PTCUSSCTSQTZEN-KTKRTIGZSA-N 0 0 254.285 3.297 50 30 CGEARN COc1ccccc1NC(=S)NN=Cc1ccccc1 ZINC000254875885 640916399 /nfs/dbraw/zinc/91/63/99/640916399.db2.gz DQKQWFATQVECCT-UHFFFAOYSA-N 0 0 285.372 3.016 50 30 CGEARN C=CCC(=O)N1CCC[C@@H](CCc2ccc(OC)cc2)C1 ZINC000065404779 798908030 /nfs/dbraw/zinc/90/80/30/798908030.db2.gz YRIYCYJQVAFBKO-INIZCTEOSA-N 0 0 287.403 3.443 50 30 CGEARN C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2C2CC2)N=N1 ZINC000952882276 800687078 /nfs/dbraw/zinc/68/70/78/800687078.db2.gz UBEIGPLEXPGVDB-HNNXBMFYSA-N 0 0 285.391 3.133 50 30 CGEARN C#CCCC1(CCC(=O)Nc2ccc3c(C)noc3c2)N=N1 ZINC000952880705 800687588 /nfs/dbraw/zinc/68/75/88/800687588.db2.gz HJHGFTUYYPHSLI-UHFFFAOYSA-N 0 0 296.330 3.430 50 30 CGEARN Cc1c(N[C@H](C)C(C)C)cccc1C(=O)N(C)CC#N ZINC000096446527 230374706 /nfs/dbraw/zinc/37/47/06/230374706.db2.gz NMHOQCDCQKOIBX-CYBMUJFWSA-N 0 0 273.380 3.047 50 30 CGEARN Cc1ccc(SC2CCCC2)c(C(=O)NCC#N)c1 ZINC000096494407 230383695 /nfs/dbraw/zinc/38/36/95/230383695.db2.gz SIDJWTQTOKUOJD-UHFFFAOYSA-N 0 0 274.389 3.283 50 30 CGEARN N#CCCCN1CCO[C@H](c2ccccc2C(F)(F)F)C1 ZINC000096500920 230384609 /nfs/dbraw/zinc/38/46/09/230384609.db2.gz OQJCEVXCFIRPNU-AWEZNQCLSA-N 0 0 298.308 3.382 50 30 CGEARN N#CCCCN1CCO[C@@H](c2ccccc2C(F)(F)F)C1 ZINC000096500921 230384675 /nfs/dbraw/zinc/38/46/75/230384675.db2.gz OQJCEVXCFIRPNU-CQSZACIVSA-N 0 0 298.308 3.382 50 30 CGEARN N#CCCn1cc(/C=C\C(=O)N2CCCC2)c2ccccc21 ZINC000096554752 230385676 /nfs/dbraw/zinc/38/56/76/230385676.db2.gz RZXSKOVBHBWYAQ-HJWRWDBZSA-N 0 0 293.370 3.191 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C\c2cccc(O)c2)cc1 ZINC000096765836 185111962 /nfs/dbraw/zinc/11/19/62/185111962.db2.gz PHZHAWBIKMOCHZ-WDZFZDKYSA-N 0 0 267.328 3.354 50 30 CGEARN COc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1O ZINC000096766305 185112056 /nfs/dbraw/zinc/11/20/56/185112056.db2.gz MCRRSKDRFVGCNI-YWEYNIOJSA-N 0 0 279.295 3.169 50 30 CGEARN Cc1ccc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000096920130 185130172 /nfs/dbraw/zinc/13/01/72/185130172.db2.gz FYNDRFUIRAPAKS-VURMDHGXSA-N 0 0 293.322 3.222 50 30 CGEARN 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CGEARN CC(=O)Nc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000018084967 368738040 /nfs/dbraw/zinc/73/80/40/368738040.db2.gz BREBFIPGSGIYOY-LDADJPATSA-N 0 0 281.359 3.462 50 30 CGEARN C=CCN[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 ZINC000018937226 368742570 /nfs/dbraw/zinc/74/25/70/368742570.db2.gz SBQIVAOCCPQOGA-KRWDZBQOSA-N 0 0 280.371 3.450 50 30 CGEARN C/C(=N\O)c1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000019479811 368754946 /nfs/dbraw/zinc/75/49/46/368754946.db2.gz IKLSBULITZHMND-VCHYOVAHSA-N 0 0 272.279 3.276 50 30 CGEARN Cc1cccc(OCCNc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000024585314 368832852 /nfs/dbraw/zinc/83/28/52/368832852.db2.gz XAAWDPYFLZMJOA-UHFFFAOYSA-N 0 0 297.314 3.266 50 30 CGEARN CC(C)CCCNC(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000031122234 368911404 /nfs/dbraw/zinc/91/14/04/368911404.db2.gz VKWUNSHOYLUGFE-ZDUSSCGKSA-N 0 0 273.380 3.355 50 30 CGEARN C=CCNC(=O)c1ccc(-c2cccs2)nc1C ZINC000032193437 368928915 /nfs/dbraw/zinc/92/89/15/368928915.db2.gz YDORJOPJGZLIQA-UHFFFAOYSA-N 0 0 258.346 3.034 50 30 CGEARN Cc1cc(C)cc(OCC(=O)NC2(C#N)CCCCC2)c1 ZINC000032666658 368940882 /nfs/dbraw/zinc/94/08/82/368940882.db2.gz JNWDOPGETWCAFO-UHFFFAOYSA-N 0 0 286.375 3.025 50 30 CGEARN CN(CCOc1ccccc1F)c1ccccc1C#N ZINC000032808448 368945712 /nfs/dbraw/zinc/94/57/12/368945712.db2.gz IRLODJDUUQJBQY-UHFFFAOYSA-N 0 0 270.307 3.213 50 30 CGEARN CNc1nc(SC[C@H](C#N)CCC#N)nc2ccccc21 ZINC000032848736 368948368 /nfs/dbraw/zinc/94/83/68/368948368.db2.gz YNKXRCGCNVTVHB-NSHDSACASA-N 0 0 297.387 3.207 50 30 CGEARN N#Cc1ccc(NCc2ncc(-c3ccccc3)o2)nc1 ZINC000036394876 369021344 /nfs/dbraw/zinc/02/13/44/369021344.db2.gz SEMNAFDFAIAIRW-UHFFFAOYSA-N 0 0 276.299 3.220 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)Nc1cccc2ccccc21 ZINC000042249204 369207750 /nfs/dbraw/zinc/20/77/50/369207750.db2.gz WKUXETYZVYMDHY-GFCCVEGCSA-N 0 0 267.332 3.463 50 30 CGEARN N#Cc1cccnc1N1CCC[C@H]1c1ccsc1 ZINC000048249812 369338884 /nfs/dbraw/zinc/33/88/84/369338884.db2.gz FGUIVRQXNFRZLV-ZDUSSCGKSA-N 0 0 255.346 3.356 50 30 CGEARN C#CCOC[C@@H]1CCCN(C(=O)[C@H](CC)c2ccccc2)C1 ZINC000049031682 369382433 /nfs/dbraw/zinc/38/24/33/369382433.db2.gz VIHAIMUEENCAEW-SJLPKXTDSA-N 0 0 299.414 3.069 50 30 CGEARN CC(C)CC(=O)N[C@H](C#N)c1cccc(Br)c1 ZINC000049896467 369421704 /nfs/dbraw/zinc/42/17/04/369421704.db2.gz CRLQKPFHDDJIGO-GFCCVEGCSA-N 0 0 295.180 3.176 50 30 CGEARN O=C1c2ccccc2C(=O)C1=Cc1csc([N+](=O)[O-])c1 ZINC000053091032 369478350 /nfs/dbraw/zinc/47/83/50/369478350.db2.gz RFCOJGWVWFGSFN-UHFFFAOYSA-N 0 0 285.280 3.119 50 30 CGEARN C#Cc1cccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)c1 ZINC000054275665 369500221 /nfs/dbraw/zinc/50/02/21/369500221.db2.gz RFTWYYJCONDJAX-QGZVFWFLSA-N 0 0 290.322 3.124 50 30 CGEARN C=Cc1cccc(-c2cc(C(C)(C)O)nc(N)c2C#N)c1 ZINC000067588850 369722389 /nfs/dbraw/zinc/72/23/89/369722389.db2.gz LWQMXUMVSVWCCM-UHFFFAOYSA-N 0 0 279.343 3.073 50 30 CGEARN C[C@@H](NC(=O)COC1CCCCC1)c1ccc(C#N)cc1 ZINC000069530399 369763845 /nfs/dbraw/zinc/76/38/45/369763845.db2.gz IVTNIDFKOLTLPT-CYBMUJFWSA-N 0 0 286.375 3.085 50 30 CGEARN N#CCCCCN1CCO[C@H](c2ccccc2Cl)C1 ZINC000069918524 369774712 /nfs/dbraw/zinc/77/47/12/369774712.db2.gz KWWZDDYHSUPDHV-HNNXBMFYSA-N 0 0 278.783 3.407 50 30 CGEARN CCS[C@@H]1CCC[C@@H](NC(=O)C2(C#N)CCCC2)C1 ZINC000075093915 369895700 /nfs/dbraw/zinc/89/57/00/369895700.db2.gz FTUYKIULJVEFFO-CHWSQXEVSA-N 0 0 280.437 3.251 50 30 CGEARN Cc1cccc(C(=O)N[C@H](C)c2cccc(C#N)c2)c1 ZINC000075275587 369898770 /nfs/dbraw/zinc/89/87/70/369898770.db2.gz JUZJAQGGWZBEJZ-CYBMUJFWSA-N 0 0 264.328 3.358 50 30 CGEARN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1nnc2ccccn21 ZINC000084668018 370014823 /nfs/dbraw/zinc/01/48/23/370014823.db2.gz DULCCQGSLBTUHM-SNVBAGLBSA-N 0 0 297.749 3.427 50 30 CGEARN C[C@@H]1[C@H](C)SCCN1C(=O)Nc1ccc(F)cc1C#N ZINC000089920018 370050598 /nfs/dbraw/zinc/05/05/98/370050598.db2.gz HPNUSZFXESKDQJ-ZJUUUORDSA-N 0 0 293.367 3.055 50 30 CGEARN C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000095098713 370176268 /nfs/dbraw/zinc/17/62/68/370176268.db2.gz YRBKQVCTTFRGMU-UHFFFAOYSA-N 0 0 271.345 3.239 50 30 CGEARN N#Cc1nccnc1Sc1ncc(-c2ccc(F)cc2)o1 ZINC000095397028 370182875 /nfs/dbraw/zinc/18/28/75/370182875.db2.gz VADDDVUUGQPNGK-UHFFFAOYSA-N 0 0 298.302 3.294 50 30 CGEARN C=C(Br)CN[C@@H](C)c1csc(CC)n1 ZINC000097112236 370227822 /nfs/dbraw/zinc/22/78/22/370227822.db2.gz VJRZNJFLSBJSHL-QMMMGPOBSA-N 0 0 275.215 3.265 50 30 CGEARN N#Cc1cccnc1N[C@H]1CCOC2(CCCCC2)C1 ZINC000095425702 370189798 /nfs/dbraw/zinc/18/97/98/370189798.db2.gz RKBWYAJCGROQMJ-AWEZNQCLSA-N 0 0 271.364 3.247 50 30 CGEARN C#CCCCCCC(=O)Nc1ccc(NC(=O)OC)cc1 ZINC000095468349 370200437 /nfs/dbraw/zinc/20/04/37/370200437.db2.gz KTBZFKWBBOBOHM-UHFFFAOYSA-N 0 0 288.347 3.387 50 30 CGEARN C=C(C)CN(CC)Cc1nnc(-c2ccc(F)cc2)o1 ZINC000098068881 370262404 /nfs/dbraw/zinc/26/24/04/370262404.db2.gz BGIQBHBOWMNRKT-UHFFFAOYSA-N 0 0 275.327 3.274 50 30 CGEARN FC(F)(F)C(F)(F)COCC(F)(F)C(F)(F)F ZINC000100046831 370270106 /nfs/dbraw/zinc/27/01/06/370270106.db2.gz HEYOKACDPBMEMP-UHFFFAOYSA-N 0 0 282.077 3.398 50 30 CGEARN C/C(=N/O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000100398813 370277910 /nfs/dbraw/zinc/27/79/10/370277910.db2.gz CBBMMXMDMXFIBL-UYRXBGFRSA-N 0 0 296.326 3.214 50 30 CGEARN C=C(C)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O ZINC000100573546 370280719 /nfs/dbraw/zinc/28/07/19/370280719.db2.gz GHIMGENTIKHEIZ-UHFFFAOYSA-N 0 0 277.327 3.080 50 30 CGEARN C=CC[C@@H](C)NC(=O)Cc1cccc(Br)c1 ZINC000116855282 370571191 /nfs/dbraw/zinc/57/11/91/370571191.db2.gz MVOAZXOFJBFVAC-SNVBAGLBSA-N 0 0 282.181 3.072 50 30 CGEARN N#CCC(=O)NCC1(c2cccc(F)c2)CCCCC1 ZINC000133369765 371246943 /nfs/dbraw/zinc/24/69/43/371246943.db2.gz CZHAKJRKYAFMAZ-UHFFFAOYSA-N 0 0 274.339 3.057 50 30 CGEARN C[C@@H]1CCCc2c1nc(N)c(C#N)c2-c1ccco1 ZINC000019095849 541854332 /nfs/dbraw/zinc/85/43/32/541854332.db2.gz PZPAMYIEFBQLAE-SECBINFHSA-N 0 0 253.305 3.235 50 30 CGEARN N#C[C@H]1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1 ZINC000220189962 376207496 /nfs/dbraw/zinc/20/74/96/376207496.db2.gz VAFJUOFKBHSECA-GFCCVEGCSA-N 0 0 296.292 3.010 50 30 CGEARN N#Cc1ccc(F)c(CSC[C@H]2CCCO2)c1 ZINC000170941238 372684427 /nfs/dbraw/zinc/68/44/27/372684427.db2.gz YEERSPIHWOINTD-GFCCVEGCSA-N 0 0 251.326 3.110 50 30 CGEARN C=CC(=O)N[C@H](c1nc[nH]n1)c1cccc(C(F)(F)F)c1 ZINC000328600164 374368619 /nfs/dbraw/zinc/36/86/19/374368619.db2.gz WHABYDXFVNYANW-NSHDSACASA-N 0 0 296.252 3.055 50 30 CGEARN C=CCN(Cc1cccc(C)n1)Cc1cccc(C)n1 ZINC000084229419 541931644 /nfs/dbraw/zinc/93/16/44/541931644.db2.gz CVPALINOIQVWJQ-UHFFFAOYSA-N 0 0 267.376 3.282 50 30 CGEARN C[C@@H](C#N)N1CC=C(c2cn(C)c3ccccc23)CC1 ZINC000096009867 541992491 /nfs/dbraw/zinc/99/24/91/541992491.db2.gz LPAODBCIFYXPNL-ZDUSSCGKSA-N 0 0 265.360 3.179 50 30 CGEARN Cn1cc(/C=C/c2ncc(Br)s2)cc1C#N ZINC000193049691 375820176 /nfs/dbraw/zinc/82/01/76/375820176.db2.gz ZLZWSNRIRSBDMP-NSCUHMNNSA-N 0 0 294.177 3.286 50 30 CGEARN CC[C@](C)(C#N)SC(=S)n1nc(C)cc1C ZINC000526058676 375891255 /nfs/dbraw/zinc/89/12/55/375891255.db2.gz YLQFEMAFHJDHDH-LLVKDONJSA-N 0 0 253.396 3.058 50 30 CGEARN C[C@H](c1nccs1)N(C)Cc1ccc(C#N)cc1 ZINC000216241644 376160785 /nfs/dbraw/zinc/16/07/85/376160785.db2.gz CGUVNTTVXHHSHO-LLVKDONJSA-N 0 0 257.362 3.208 50 30 CGEARN Cc1cccc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2C ZINC000002585546 169814453 /nfs/dbraw/zinc/81/44/53/169814453.db2.gz HARGZZNYNSYSGJ-JTQLQIEISA-N 0 0 278.307 3.291 50 30 biogenic,in-vitro CGEARN C[C@]1(C#N)CCCN(C(=O)c2sccc2Cl)C1 ZINC000217772083 376179143 /nfs/dbraw/zinc/17/91/43/376179143.db2.gz HNWVQAJEHAEJMJ-GFCCVEGCSA-N 0 0 268.769 3.167 50 30 CGEARN Cc1nc2n(/N=C/c3ccccc3)c(C)c(C)n2c1C ZINC000226074407 376339582 /nfs/dbraw/zinc/33/95/82/376339582.db2.gz BSXFCGLKQPDXBH-LICLKQGHSA-N 0 0 266.348 3.252 50 30 CGEARN N#Cc1cc(C(F)(F)F)ccc1OC(F)(F)F ZINC000263624826 190071179 /nfs/dbraw/zinc/07/11/79/190071179.db2.gz UNJKQXCVUBXWQK-UHFFFAOYSA-N 0 0 255.117 3.476 50 30 CGEARN N#Cc1c(Cl)nsc1N1CCCC[C@@H]1C(F)F ZINC000241124246 376777098 /nfs/dbraw/zinc/77/70/98/376777098.db2.gz JGRKYXLJTLYCMI-SSDOTTSWSA-N 0 0 277.727 3.292 50 30 CGEARN Cc1cccc(N2CCC(N=CN3CCCCCC3)=N2)c1 ZINC000245284154 376802943 /nfs/dbraw/zinc/80/29/43/376802943.db2.gz QCDNKMHBMBMJQT-UHFFFAOYSA-N 0 0 284.407 3.423 50 30 CGEARN CCCCNC(=S)NN=C1C[C@H](C)CC(C)(C)C1 ZINC000252512263 377635064 /nfs/dbraw/zinc/63/50/64/377635064.db2.gz ONTQVLBAJFCWSG-NSHDSACASA-N 0 0 269.458 3.453 50 30 CGEARN C[C@H](C#N)CN(C(=O)[C@H]1C[C@H]1c1ccc(F)cc1)C1CC1 ZINC000252517202 377637543 /nfs/dbraw/zinc/63/75/43/377637543.db2.gz BXEMQBHOTFBACP-RLCCDNCMSA-N 0 0 286.350 3.080 50 30 CGEARN CCCCC[C@H]1CC(=NOC(C)=O)C=C(C)[C@H]1C(=O)OC ZINC000254877084 377715373 /nfs/dbraw/zinc/71/53/73/377715373.db2.gz BBBXFXOZTZNUFA-DZGCQCFKSA-N 0 0 295.379 3.241 50 30 CGEARN Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1/C(N)=N/O ZINC000255187318 377740139 /nfs/dbraw/zinc/74/01/39/377740139.db2.gz CSQFVBKKGCSZAW-UHFFFAOYSA-N 0 0 284.237 3.368 50 30 CGEARN COc1cc(C=NN2[C@H](C)CCC[C@H]2C)cc(OC)c1O ZINC000254306945 377705959 /nfs/dbraw/zinc/70/59/59/377705959.db2.gz CVZVLRVUYJAWQL-VXGBXAGGSA-N 0 0 292.379 3.006 50 30 CGEARN CC(=NNC(=S)Nc1ccccc1C)c1ccc(O)cc1 ZINC000254413922 377707326 /nfs/dbraw/zinc/70/73/26/377707326.db2.gz FACZGFTXGNKUGH-UHFFFAOYSA-N 0 0 299.399 3.411 50 30 CGEARN O=C1CCCC(=O)C1=CNc1ccc(Br)cc1 ZINC000000446954 284785425 /nfs/dbraw/zinc/78/54/25/284785425.db2.gz OUTMYOKGEMSCOO-UHFFFAOYSA-N 0 0 294.148 3.067 50 30 CGEARN CCCCCCCC(=O)N1CCC2(CC1)OCCCO2 ZINC000408517832 380016254 /nfs/dbraw/zinc/01/62/54/380016254.db2.gz WPRAEJXTLXOATR-UHFFFAOYSA-N 0 0 283.412 3.103 50 30 CGEARN Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1 ZINC000000074973 169527311 /nfs/dbraw/zinc/52/73/11/169527311.db2.gz JTXZPDDOQMSABQ-UHFFFAOYSA-N 0 0 255.346 3.304 50 30 CGEARN O=C1/C(=C\c2cccc3ccccc23)N2CCC1CC2 ZINC000000069886 296313036 /nfs/dbraw/zinc/31/30/36/296313036.db2.gz AJHSKARRJJFMLZ-SFQUDFHCSA-N 0 0 263.340 3.475 50 30 CGEARN N#C[C@H](Cc1cccnc1)C(=O)Nc1ccccc1Cl ZINC000000419699 169635592 /nfs/dbraw/zinc/63/55/92/169635592.db2.gz YGIHKPGMVBRTIX-LBPRGKRZSA-N 0 0 285.734 3.056 50 30 CGEARN CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc21 ZINC000000518644 169660709 /nfs/dbraw/zinc/66/07/09/169660709.db2.gz QTAGQHZOLRFCBU-ZDUSSCGKSA-N 0 0 286.283 3.095 50 30 endogenous,in-man CGEARN Cc1cc(C)c(C(=O)/C=C\c2csnn2)cc1C ZINC000096307308 256773451 /nfs/dbraw/zinc/77/34/51/256773451.db2.gz VHYZRFPWJHIZKO-PLNGDYQASA-N 0 0 258.346 3.359 50 30 CGEARN C[C@]12CC[C@@H]3C[C@@]1(C#N)N(C(=O)c1ccccc1)C[C@@]32C ZINC000001019929 169686408 /nfs/dbraw/zinc/68/64/08/169686408.db2.gz YHAUHMFUJLMLCC-SPUZQDLCSA-N 0 0 280.371 3.231 50 30 CGEARN C=CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O ZINC000001125132 169690607 /nfs/dbraw/zinc/69/06/07/169690607.db2.gz HOXDWIJOIPXUJU-NTEUORMPSA-N 0 0 298.367 3.401 50 30 CGEARN N#Cc1cccc(OCCCSC2=NCCS2)c1 ZINC000095418393 184974662 /nfs/dbraw/zinc/97/46/62/184974662.db2.gz VUEULXMDXDYMDX-UHFFFAOYSA-N 0 0 278.402 3.163 50 30 CGEARN COc1ccc(C(=O)C(C#N)=NNc2cccc(C)c2)cc1 ZINC000000353336 533273419 /nfs/dbraw/zinc/27/34/19/533273419.db2.gz FPLYYUZLPFABDZ-CAPFRKAQSA-N 0 0 293.326 3.178 50 30 CGEARN O=C1Nc2ccccc2/C1=C1\Sc2ccccc2C1=O ZINC000016676207 391935098 /nfs/dbraw/zinc/93/50/98/391935098.db2.gz OHCUSBHAJXHOEX-FYWRMAATSA-N 0 0 279.320 3.338 50 30 CGEARN CCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)CC1=O ZINC000000294452 391907778 /nfs/dbraw/zinc/90/77/78/391907778.db2.gz MUZXXGQMZMZYEF-UHFFFAOYSA-N 0 0 287.359 3.426 50 30 CGEARN Fc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000003902935 391919287 /nfs/dbraw/zinc/91/92/87/391919287.db2.gz ZUWCHHKKYZDEMK-CXUHLZMHSA-N 0 0 254.268 3.148 50 30 CGEARN C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000005693439 391924737 /nfs/dbraw/zinc/92/47/37/391924737.db2.gz NUUCZVYSLLICES-GWCFXTLKSA-N 0 0 259.309 3.457 50 30 CGEARN C[C@H]1c2ccsc2CCN1C(=O)c1ccc(C#N)cc1 ZINC000007829479 391927205 /nfs/dbraw/zinc/92/72/05/391927205.db2.gz NOIGADKTVVUYEL-NSHDSACASA-N 0 0 282.368 3.379 50 30 CGEARN CC(C)CCC(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C ZINC000058279207 392114499 /nfs/dbraw/zinc/11/44/99/392114499.db2.gz VOFAKPQKNBUTKR-AWEZNQCLSA-N 0 0 296.374 3.095 50 30 CGEARN Cc1cc(C(=O)N(CC#N)C2CCCC2)ccc1F ZINC000071914697 392192857 /nfs/dbraw/zinc/19/28/57/392192857.db2.gz LLTYDBBJDRSDQC-UHFFFAOYSA-N 0 0 260.312 3.043 50 30 CGEARN C[C@@H](CNC(=O)C1(C#N)CCCC1)c1ccsc1 ZINC000073372029 392213116 /nfs/dbraw/zinc/21/31/16/392213116.db2.gz QWVIITPNBRLFOR-NSHDSACASA-N 0 0 262.378 3.052 50 30 CGEARN Cc1ccc(S(=O)(=O)CCC(C)(C)C#N)c(C)c1 ZINC000087611045 392224965 /nfs/dbraw/zinc/22/49/65/392224965.db2.gz JJCLKLKFIRMCBD-UHFFFAOYSA-N 0 0 265.378 3.017 50 30 CGEARN CCn1cc(C(=O)/C=C\c2ccc(O)c(Cl)c2)cn1 ZINC000096313712 392247613 /nfs/dbraw/zinc/24/76/13/392247613.db2.gz XTOGOYBHBXFUTN-HYXAFXHYSA-N 0 0 276.723 3.158 50 30 CGEARN Cn1cc(C(=O)/C=C\c2ccc(C(F)(F)F)cc2)cn1 ZINC000096311127 392248283 /nfs/dbraw/zinc/24/82/83/392248283.db2.gz GONFUPKZHQLYKB-DAXSKMNVSA-N 0 0 280.249 3.335 50 30 CGEARN COc1ccccc1/C=C\C(=O)c1cccc(C#N)c1 ZINC000097152378 392261141 /nfs/dbraw/zinc/26/11/41/392261141.db2.gz OVPRLTGCXGWNKN-KTKRTIGZSA-N 0 0 263.296 3.463 50 30 CGEARN C#C[C@@H](NC(=O)Cc1ccc2c(c1)CCC2)C(C)C ZINC000328589310 392675538 /nfs/dbraw/zinc/67/55/38/392675538.db2.gz AFZNUPKJWRBTIP-MRXNPFEDSA-N 0 0 255.361 3.332 50 30 CGEARN C[C@@H]1C[C@]1(C#N)C(=O)Nc1cccc(C(F)F)c1 ZINC000335581546 392800329 /nfs/dbraw/zinc/80/03/29/392800329.db2.gz ZNAJPTRYSPZTRI-AMIZOPFISA-N 0 0 250.248 3.112 50 30 CGEARN COc1ccc(-c2cc(C#N)nc(N3CCCCC3)n2)cc1 ZINC000000509971 134528920 /nfs/dbraw/zinc/52/89/20/134528920.db2.gz AOXLWGUVXXJEGU-UHFFFAOYSA-N 0 0 294.358 3.014 50 30 CGEARN COc1ccc(C(=O)C=CNCc2ccc(F)cc2)cc1 ZINC000101419292 397644943 /nfs/dbraw/zinc/64/49/43/397644943.db2.gz PGYANRFLWMUBJF-KHPPLWFESA-N 0 0 285.318 3.321 50 30 CGEARN O=[N+]([O-])C(C=NC1CCCCC1)=CNC1CCCCC1 ZINC000108557933 397653061 /nfs/dbraw/zinc/65/30/61/397653061.db2.gz PMCXUFNANQZJOY-GLDUUKHASA-N 0 0 279.384 3.430 50 30 CGEARN Cc1ccc(F)cc1NC(=O)c1ccc(C#N)cc1 ZINC000006301571 397603316 /nfs/dbraw/zinc/60/33/16/397603316.db2.gz QGJIAQXLAYFONX-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN Cc1ccc2c(c1)c1c3n2CCN(CC#N)[C@@H]3CCC1 ZINC000019300780 292371225 /nfs/dbraw/zinc/37/12/25/292371225.db2.gz PLUHIADPSDMRFW-MRXNPFEDSA-N 0 0 265.360 3.166 50 30 CGEARN Cc1occc1-c1nnc(SCC#N)n1-c1ccccc1 ZINC000003405878 169885781 /nfs/dbraw/zinc/88/57/81/169885781.db2.gz VXDHIFPAWXXLMC-UHFFFAOYSA-N 0 0 296.355 3.451 50 30 CGEARN COc1ccc(Cl)cc1NC(=O)c1ccc(C#N)cc1 ZINC000003549912 169896056 /nfs/dbraw/zinc/89/60/56/169896056.db2.gz UYCNNKXECIJYND-UHFFFAOYSA-N 0 0 286.718 3.473 50 30 CGEARN N#CCCN(C(=S)Nc1cccnc1)c1ccccc1 ZINC000003627841 169904372 /nfs/dbraw/zinc/90/43/72/169904372.db2.gz YRFFEQKOVRIBBN-UHFFFAOYSA-N 0 0 282.372 3.199 50 30 CGEARN C=CCOC[C@H](O)CSCc1ccc(Cl)cc1 ZINC000003681019 169907614 /nfs/dbraw/zinc/90/76/14/169907614.db2.gz HUWNNMHZVZTFAE-ZDUSSCGKSA-N 0 0 272.797 3.137 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccccc2)cc1O ZINC000003921797 169925064 /nfs/dbraw/zinc/92/50/64/169925064.db2.gz MSKJHPDSPSWNCA-VQHVLOKHSA-N 0 0 254.285 3.297 50 30 CGEARN COCc1cc(C)nc(Nc2ccc(F)cc2)c1C#N ZINC000004707341 170003054 /nfs/dbraw/zinc/00/30/54/170003054.db2.gz LRHBSJZNGMNBAL-UHFFFAOYSA-N 0 0 271.295 3.291 50 30 CGEARN C=CCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000004769287 170013842 /nfs/dbraw/zinc/01/38/42/170013842.db2.gz BPBFNQGVSCDDTI-PKNBQFBNSA-N 0 0 261.371 3.074 50 30 CGEARN C=CCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000004842142 170028333 /nfs/dbraw/zinc/02/83/33/170028333.db2.gz DBQNTWJHTLMHTN-UHFFFAOYSA-N 0 0 298.298 3.412 50 30 CGEARN Cc1cc(-c2ccccc2)nc(N=NCc2ccco2)n1 ZINC000004947243 170044129 /nfs/dbraw/zinc/04/41/29/170044129.db2.gz HJJHAFQKCZPHLI-GZTJUZNOSA-N 0 0 278.315 3.491 50 30 CGEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000004965453 170046309 /nfs/dbraw/zinc/04/63/09/170046309.db2.gz KGGHGSVSHTYJMV-MHWRWJLKSA-N 0 0 299.286 3.160 50 30 CGEARN C=CCNC(=S)N=NC=C(C)Cc1ccccc1 ZINC000005009695 170054778 /nfs/dbraw/zinc/05/47/78/170054778.db2.gz LSWPFDHVRAEICP-YPKRTGEASA-N 0 0 259.378 3.137 50 30 CGEARN CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O ZINC000005442863 170099312 /nfs/dbraw/zinc/09/93/12/170099312.db2.gz SAQLJFRARRZFMN-NVNXTCNLSA-N 0 0 298.294 3.172 50 30 CGEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000005458066 170100859 /nfs/dbraw/zinc/10/08/59/170100859.db2.gz XMHBSZAFQRSPSP-NSHDSACASA-N 0 0 268.291 3.188 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(O)cc1)C2=O ZINC000005900648 170152655 /nfs/dbraw/zinc/15/26/55/170152655.db2.gz WWDIVNMEJBXNPP-SXGWCWSVSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN C=CCNC(=S)N=NCc1c(Cl)cccc1Cl ZINC000006158459 170179778 /nfs/dbraw/zinc/17/97/78/170179778.db2.gz LJGGLEVLUJQHMF-VIZOYTHASA-N 0 0 288.203 3.389 50 30 CGEARN Cc1ccccc1C(N)=NOCc1ccc(Cl)cc1 ZINC000006566233 170214270 /nfs/dbraw/zinc/21/42/70/170214270.db2.gz WYQLKRDFFDJPQS-UHFFFAOYSA-N 0 0 274.751 3.486 50 30 CGEARN Cc1nnc(S[C@@H](C)C#N)n1C1CCCCC1 ZINC000006582039 170215544 /nfs/dbraw/zinc/21/55/44/170215544.db2.gz SJNFQRBUJWYIJZ-VIFPVBQESA-N 0 0 250.371 3.096 50 30 CGEARN C=CCN1C(=S)N=NC1[C@@H](C)Oc1cccc(C)c1 ZINC000006789259 170243911 /nfs/dbraw/zinc/24/39/11/170243911.db2.gz CVQZLILJLNHSQL-LLVKDONJSA-N 0 0 275.377 3.201 50 30 CGEARN N#CCC[C@H](C#N)CSc1nc2ccccc2o1 ZINC000007137076 170268411 /nfs/dbraw/zinc/26/84/11/170268411.db2.gz YVQGOJJHUGSLRT-SNVBAGLBSA-N 0 0 257.318 3.363 50 30 CGEARN Fc1ccc(CNC(=S)NCc2ccccc2)cc1 ZINC000007521696 170288235 /nfs/dbraw/zinc/28/82/35/170288235.db2.gz GXMWVNSWYSPIDX-UHFFFAOYSA-N 0 0 274.364 3.401 50 30 CGEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1cccs1 ZINC000008312981 170330282 /nfs/dbraw/zinc/33/02/82/170330282.db2.gz BBBAGNHFCIFKHB-GFCCVEGCSA-N 0 0 299.399 3.079 50 30 CGEARN N=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008378447 170333674 /nfs/dbraw/zinc/33/36/74/170333674.db2.gz OVONPFNPJSORFP-UHFFFAOYSA-N 0 0 275.695 3.285 50 30 CGEARN N#CCSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000008707140 170348270 /nfs/dbraw/zinc/34/82/70/170348270.db2.gz WYESSEGNXBJMJT-CQSZACIVSA-N 0 0 299.399 3.345 50 30 CGEARN COc1cccc(CNC(=S)NC2CCCC2)c1 ZINC000008829885 170356975 /nfs/dbraw/zinc/35/69/75/170356975.db2.gz UNJYAAUFLKZGAJ-UHFFFAOYSA-N 0 0 264.394 3.013 50 30 CGEARN C=CCOC(=O)c1c(C)c(C)sc1NC(=O)C1CC1 ZINC000008939436 170359412 /nfs/dbraw/zinc/35/94/12/170359412.db2.gz ZZEXUEHESXCJDH-UHFFFAOYSA-N 0 0 279.361 3.056 50 30 CGEARN C=C(C)CN=C1NN=C(c2ccc(Cl)s2)CS1 ZINC000008939501 170359615 /nfs/dbraw/zinc/35/96/15/170359615.db2.gz XJXDBCORNZACBI-UHFFFAOYSA-N 0 0 285.825 3.374 50 30 CGEARN N#Cc1ccc(NC(=O)N(Cc2ccncc2)C2CC2)cc1 ZINC000012546052 170496840 /nfs/dbraw/zinc/49/68/40/170496840.db2.gz FMNLFUWKRWOWAL-UHFFFAOYSA-N 0 0 292.342 3.150 50 30 CGEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccccc1O ZINC000012694393 170504407 /nfs/dbraw/zinc/50/44/07/170504407.db2.gz AXHXYVUOABJDPV-UVTDQMKNSA-N 0 0 296.351 3.284 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(C(C)=O)s2)c1 ZINC000012921733 170520494 /nfs/dbraw/zinc/52/04/94/170520494.db2.gz PMEXREFISDUHCU-UHFFFAOYSA-N 0 0 269.325 3.184 50 30 CGEARN C=CCOc1ccc(C(=O)NCC#Cc2ccccc2)cc1 ZINC000012986734 170526054 /nfs/dbraw/zinc/52/60/54/170526054.db2.gz LNZXUPVLPZIRDA-UHFFFAOYSA-N 0 0 291.350 3.033 50 30 CGEARN CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC ZINC000020289192 171133350 /nfs/dbraw/zinc/13/33/50/171133350.db2.gz GVNIOZQBNBBPNT-UHFFFAOYSA-N 0 0 266.348 3.112 50 30 CGEARN CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C ZINC000020389471 171178385 /nfs/dbraw/zinc/17/83/85/171178385.db2.gz KCVBFGIOTMADBV-UHFFFAOYSA-N 0 0 255.296 3.212 50 30 aggregator CGEARN CCCOc1ccc(/C(C)=N/O)cc1COCC ZINC000026953722 171504233 /nfs/dbraw/zinc/50/42/33/171504233.db2.gz WHDSCRIEJSDERZ-RVDMUPIBSA-N 0 0 251.326 3.210 50 30 CGEARN Cc1nc2ccccc2nc1N=NCc1ccc(O)cc1 ZINC000031841474 171649403 /nfs/dbraw/zinc/64/94/03/171649403.db2.gz WDPUHMPVZBSBGB-YVLHZVERSA-N 0 0 278.315 3.090 50 30 CGEARN N#Cc1ccc([N+](=O)[O-])c(NCc2ccccc2)c1 ZINC000032911402 171760831 /nfs/dbraw/zinc/76/08/31/171760831.db2.gz XEWDDCRZWDDOQV-UHFFFAOYSA-N 0 0 253.261 3.079 50 30 CGEARN Cc1ccc(C(=O)/C=C/c2cc(C#N)n(C)c2C)o1 ZINC000040018085 174182993 /nfs/dbraw/zinc/18/29/93/174182993.db2.gz JOASBONMBRVGQD-AATRIKPKSA-N 0 0 254.289 3.003 50 30 CGEARN Cc1ccc(CNC(=O)Nc2cccc(C#N)c2)cc1 ZINC000040098551 174190358 /nfs/dbraw/zinc/19/03/58/174190358.db2.gz BVEJZMNTEWUDIB-UHFFFAOYSA-N 0 0 265.316 3.188 50 30 CGEARN CN(CCO)c1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000040321602 174234732 /nfs/dbraw/zinc/23/47/32/174234732.db2.gz PZIDDHCLMWZGTR-FMIVXFBMSA-N 0 0 281.355 3.011 50 30 CGEARN CCc1nc(NC(=O)c2cccc(C#N)c2)sc1C ZINC000040539544 174322204 /nfs/dbraw/zinc/32/22/04/174322204.db2.gz PCQUAJKYEWRMFD-UHFFFAOYSA-N 0 0 271.345 3.138 50 30 CGEARN COc1cc(C#N)ccc1Oc1ncnc2ccccc21 ZINC000043535632 175063376 /nfs/dbraw/zinc/06/33/76/175063376.db2.gz QFLBUXOGJRLDGL-UHFFFAOYSA-N 0 0 277.283 3.302 50 30 CGEARN N#Cc1ccc(NCCc2cccc3cccnc32)nc1 ZINC000044895950 175274216 /nfs/dbraw/zinc/27/42/16/175274216.db2.gz VZSYVLZSTOBTCS-UHFFFAOYSA-N 0 0 274.327 3.156 50 30 CGEARN N#Cc1cccnc1NCc1ccccc1N1CCCC1 ZINC000044979949 175283120 /nfs/dbraw/zinc/28/31/20/175283120.db2.gz IJJOZEGIDDQSAT-UHFFFAOYSA-N 0 0 278.359 3.166 50 30 CGEARN Cc1nc(CN(C)c2snc(Cl)c2C#N)cs1 ZINC000049390827 175475496 /nfs/dbraw/zinc/47/54/96/175475496.db2.gz LMIVRHYTKBNMIX-UHFFFAOYSA-N 0 0 284.797 3.070 50 30 CGEARN Cc1ccc(C#N)cc1NC(=O)N1CCc2ccccc2C1 ZINC000058453734 175625836 /nfs/dbraw/zinc/62/58/36/175625836.db2.gz PXSARSSDGGZGEE-UHFFFAOYSA-N 0 0 291.354 3.457 50 30 CGEARN C=CCCCNc1cc(OC)c(OC)c(OC)c1 ZINC000071275323 176106537 /nfs/dbraw/zinc/10/65/37/176106537.db2.gz PTASZNZBKDMYQW-UHFFFAOYSA-N 0 0 251.326 3.091 50 30 CGEARN CCN(C(=O)C1CCC1)[C@H](C)c1ccc(C#N)cc1 ZINC000071868114 176282294 /nfs/dbraw/zinc/28/22/94/176282294.db2.gz FKPBVLHXZVUMBJ-GFCCVEGCSA-N 0 0 256.349 3.268 50 30 CGEARN N#C[C@H]1CCCC[C@@H]1OC(=O)c1ccc(Br)o1 ZINC000078612153 177359775 /nfs/dbraw/zinc/35/97/75/177359775.db2.gz OLWGANNWSMYBEX-BDAKNGLRSA-N 0 0 298.136 3.281 50 30 CGEARN C=CCO[C@@H](C)C(=O)Nc1nc2c(s1)CCCCCC2 ZINC000049289505 416469711 /nfs/dbraw/zinc/46/97/11/416469711.db2.gz ACIJFFADVWRHBA-NSHDSACASA-N 0 0 294.420 3.332 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)cn1 ZINC000025840903 260130272 /nfs/dbraw/zinc/13/02/72/260130272.db2.gz SBOBNFGPIBESGF-UHFFFAOYSA-N 0 0 279.343 3.444 50 30 CGEARN CC#CCOc1ccc([C@H](C)OC(=O)C2CC2)cc1 ZINC000225608261 260795141 /nfs/dbraw/zinc/79/51/41/260795141.db2.gz CKBOIIQAMUQTAD-LBPRGKRZSA-N 0 0 258.317 3.103 50 30 CGEARN N#Cc1cccc(OCc2cc(C#N)ccc2F)c1 ZINC000019427283 262180949 /nfs/dbraw/zinc/18/09/49/262180949.db2.gz ZXYHSEVSQSSNCL-UHFFFAOYSA-N 0 0 252.248 3.148 50 30 CGEARN C=CCN(C(=O)c1ccoc1)c1nc2c(s1)CCCC2 ZINC000057788083 275424820 /nfs/dbraw/zinc/42/48/20/275424820.db2.gz IRCLPMITWIPTGW-UHFFFAOYSA-N 0 0 288.372 3.448 50 30 CGEARN C[NH+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1)O2 ZINC000020624392 276810104 /nfs/dbraw/zinc/81/01/04/276810104.db2.gz PVDKSIRMHFOVCC-YBEGLDIGSA-N 0 0 295.338 3.070 50 30 CGEARN CN1c2ccccc2/C(=C/c2cccc(C#N)c2)C1=O ZINC000014177489 277216591 /nfs/dbraw/zinc/21/65/91/277216591.db2.gz VICBIEFAQWJILP-GDNBJRDFSA-N 0 0 260.296 3.075 50 30 CGEARN Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O ZINC000005930916 279115338 /nfs/dbraw/zinc/11/53/38/279115338.db2.gz HFPLHASLIOXVGS-UHFFFAOYSA-N 0 0 284.340 3.135 50 30 in-vitro CGEARN N#CCN1CCC(F)(c2cccc(Cl)c2)CC1 ZINC000336160669 279481148 /nfs/dbraw/zinc/48/11/48/279481148.db2.gz UECQSOLOLYQNHV-UHFFFAOYSA-N 0 0 252.720 3.124 50 30 CGEARN CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ncc[nH]1 ZINC000055414160 280101662 /nfs/dbraw/zinc/10/16/62/280101662.db2.gz LQNSHTDUDUMJHS-OAHLLOKOSA-N 0 0 267.376 3.062 50 30 CGEARN Cc1cc(NC(C)C)n2c3ccccc3nc2c1C#N ZINC000000536534 280626046 /nfs/dbraw/zinc/62/60/46/280626046.db2.gz SNKDGGSNDFPHMC-UHFFFAOYSA-N 0 0 264.332 3.488 50 30 CGEARN CC1(C)C[C@]2(O[C@@H]2c2ccncc2)C(=O)c2ccccc21 ZINC000002168013 281368418 /nfs/dbraw/zinc/36/84/18/281368418.db2.gz MRRFXEFHRGVOAH-AEFFLSMTSA-N 0 0 279.339 3.456 50 30 CGEARN Cn1cc(/C=C\c2ncc(Br)s2)cc1C#N ZINC000562449836 289703421 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C=CCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2)c1 ZINC000009516521 170380333 /nfs/dbraw/zinc/38/03/33/170380333.db2.gz WZDSZZIJRUGUIO-MRXNPFEDSA-N 0 0 280.327 3.106 50 30 CGEARN Cc1nc2c(c(SCc3ccccc3C#N)n1)CCC2 ZINC000012016974 170466874 /nfs/dbraw/zinc/46/68/74/170466874.db2.gz UTBOPBUNWZUGPG-UHFFFAOYSA-N 0 0 281.384 3.438 50 30 CGEARN CSC(=S)N/N=C/c1ccc(Br)cc1 ZINC000013682799 170577849 /nfs/dbraw/zinc/57/78/49/170577849.db2.gz IRHSUEYPHSATNP-IZZDOVSWSA-N 0 0 289.223 3.021 50 30 CGEARN C=CCN(CC=C)C(=O)c1cccc(OCCC)c1 ZINC000016602911 170703869 /nfs/dbraw/zinc/70/38/69/170703869.db2.gz NLJRWSQGQLFYCA-UHFFFAOYSA-N 0 0 259.349 3.290 50 30 CGEARN C=CCNc1ccc(-c2nc(C(C)C)no2)cc1[N+](=O)[O-] ZINC000020898141 171278722 /nfs/dbraw/zinc/27/87/22/171278722.db2.gz OJSZFGLYLROCOY-UHFFFAOYSA-N 0 0 288.307 3.366 50 30 CGEARN CCN(Cc1ccc(OC)c(F)c1)c1ncccc1C#N ZINC000022089039 171352439 /nfs/dbraw/zinc/35/24/39/171352439.db2.gz HLYLEHWOYRCXRT-UHFFFAOYSA-N 0 0 285.322 3.127 50 30 CGEARN N#Cc1nc(-c2ccccc2)oc1NCc1cccnc1 ZINC000026687799 171495717 /nfs/dbraw/zinc/49/57/17/171495717.db2.gz MMEGKBVNRWEFAV-UHFFFAOYSA-N 0 0 276.299 3.220 50 30 CGEARN C[C@@H](C#N)OC(=O)c1sccc1-c1ccccc1 ZINC000039607268 174170576 /nfs/dbraw/zinc/17/05/76/174170576.db2.gz QUNNCEDRCKDKEM-JTQLQIEISA-N 0 0 257.314 3.484 50 30 CGEARN N#Cc1oc2ccccc2c1NC(=O)CN1CCCCCC1 ZINC000044875112 175269540 /nfs/dbraw/zinc/26/95/40/175269540.db2.gz XISPWGYLIXJNAW-UHFFFAOYSA-N 0 0 297.358 3.119 50 30 CGEARN COc1ccccc1C[C@H](C)Nc1ncccc1C#N ZINC000048566269 175437576 /nfs/dbraw/zinc/43/75/76/175437576.db2.gz PLUGMTUBDGGQIR-LBPRGKRZSA-N 0 0 267.332 3.005 50 30 CGEARN N#Cc1ccc(NC(=O)c2cccc3ncccc32)cc1 ZINC000057517196 175596964 /nfs/dbraw/zinc/59/69/64/175596964.db2.gz YTRZBUKKTGJXOS-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN CC(C)(C)n1cc(Nc2cccc(F)c2C#N)cn1 ZINC000060355890 175637161 /nfs/dbraw/zinc/63/71/61/175637161.db2.gz USWWEFYHANEIRS-UHFFFAOYSA-N 0 0 258.300 3.392 50 30 CGEARN C=CCNC(=O)c1c[nH]nc1-c1ccc(OCCCC)cc1 ZINC000072328974 176369629 /nfs/dbraw/zinc/36/96/29/176369629.db2.gz CSIWPWOMJMVDPX-UHFFFAOYSA-N 0 0 299.374 3.171 50 30 CGEARN Cc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 ZINC000238923640 416523642 /nfs/dbraw/zinc/52/36/42/416523642.db2.gz PDLFBOJFVSJZHB-UHFFFAOYSA-N 0 0 293.414 3.147 50 30 CGEARN CC[C@@H](C(=O)ONC(=N)c1ccccc1)c1ccccc1 ZINC000004680456 260015950 /nfs/dbraw/zinc/01/59/50/260015950.db2.gz JUSUBFHPLAZWCU-OAHLLOKOSA-N 0 0 282.343 3.044 50 30 CGEARN O=C1c2ccccc2S/C1=N\Nc1ccccc1 ZINC000016488128 260099022 /nfs/dbraw/zinc/09/90/22/260099022.db2.gz NOPWGTLQKBYWOI-PEZBUJJGSA-N 0 0 254.314 3.401 50 30 CGEARN CSC1=C(SC)C(=O)c2ccccc2C1=O ZINC000000401302 277508319 /nfs/dbraw/zinc/50/83/19/277508319.db2.gz YNEAIJHYQCGCSC-UHFFFAOYSA-N 0 0 250.344 3.003 50 30 CGEARN C=CCn1c(SC)nc2sc3c(c2c1=O)CCCC3 ZINC000000285950 275435226 /nfs/dbraw/zinc/43/52/26/275435226.db2.gz LRBGXKVFLNLRJD-UHFFFAOYSA-N 0 0 292.429 3.245 50 30 CGEARN CC[C@@]1(C)C[C@@H](/N=C/c2ccc(OC)cc2)CCO1 ZINC000004026614 276605065 /nfs/dbraw/zinc/60/50/65/276605065.db2.gz BWYGSTNCTVKTOA-BIZBRERQSA-N 0 0 261.365 3.462 50 30 biogenic CGEARN COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C#N)cc1)CO2 ZINC000096993445 277432807 /nfs/dbraw/zinc/43/28/07/277432807.db2.gz QOUJKGREXRDLHS-ZSOIEALJSA-N 0 0 291.306 3.226 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C/c1cccc(O)c1)CO2 ZINC000012808906 277942482 /nfs/dbraw/zinc/94/24/82/277942482.db2.gz CATGSUXPDOTSMB-KPKJPENVSA-N 0 0 282.295 3.060 50 30 CGEARN CC1=CC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)O1 ZINC000100835068 278493437 /nfs/dbraw/zinc/49/34/37/278493437.db2.gz FMTYQJBBDIGLNU-CLFYSBASSA-N 0 0 297.232 3.031 50 30 CGEARN Cc1ccccc1-n1c(N)c(C#N)c2nc3ccccc3nc21 ZINC000000090103 278946992 /nfs/dbraw/zinc/94/69/92/278946992.db2.gz AIJHJZRZAHAREK-UHFFFAOYSA-N 0 0 299.337 3.336 50 30 CGEARN N#Cc1cccc(Br)c1N1CCC(F)(F)C1 ZINC000169725852 279531872 /nfs/dbraw/zinc/53/18/72/279531872.db2.gz IGPPAYVNYRTSDW-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN O=C1CCCC2=C1Nc1ccc(Br)cc1C2 ZINC000100033297 280249855 /nfs/dbraw/zinc/24/98/55/280249855.db2.gz MJYSOPGDQVOLTQ-UHFFFAOYSA-N 0 0 278.149 3.424 50 30 CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000000533459 280331757 /nfs/dbraw/zinc/33/17/57/280331757.db2.gz AKEMHQRRNRNBGM-UHFFFAOYSA-N 0 0 293.322 3.342 50 30 CGEARN O[C@H](c1ccccc1)C(F)(F)C(F)(F)OC(F)(F)F ZINC000004951909 280443243 /nfs/dbraw/zinc/44/32/43/280443243.db2.gz XTVYUKJROZJNCJ-SSDOTTSWSA-N 0 0 292.150 3.485 50 30 CGEARN CC(C)c1ccc(/C=C2/C(=O)C3CCN2CC3)cc1 ZINC000032510005 280589954 /nfs/dbraw/zinc/58/99/54/280589954.db2.gz XZRVIZQVNIJOLC-WJDWOHSUSA-N 0 0 255.361 3.446 50 30 CGEARN Cc1ccc2c(c1)/C(=N/N=C/c1ccc(Cl)cc1)C(=O)N2 ZINC000001036693 281050355 /nfs/dbraw/zinc/05/03/55/281050355.db2.gz BPWCMBUYOGEWKF-GIJQJNRQSA-N 0 0 297.745 3.424 50 30 CGEARN Cc1cccc2cc(C#N)c(N3CCCCC3)nc12 ZINC000000421796 281312294 /nfs/dbraw/zinc/31/22/94/281312294.db2.gz FGTJEANFFRQGOM-UHFFFAOYSA-N 0 0 251.333 3.405 50 30 CGEARN C[C@@]1(C#N)CNc2ccccc2C(=O)N1c1ccccc1 ZINC000008394331 289125274 /nfs/dbraw/zinc/12/52/74/289125274.db2.gz LMJWLNMADZFQAY-QGZVFWFLSA-N 0 0 277.327 3.041 50 30 CGEARN Cc1noc(NC(=O)c2ccccc2C(F)(F)F)c1C#N ZINC000006921165 293954900 /nfs/dbraw/zinc/95/49/00/293954900.db2.gz TZOCYEBNJPEKHJ-UHFFFAOYSA-N 0 0 295.220 3.126 50 30 CGEARN C[C@@H]1CN([C@@H](C#N)c2cccc(Cl)c2Cl)CCO1 ZINC000041194376 297068906 /nfs/dbraw/zinc/06/89/06/297068906.db2.gz AACRHGBJUGBSAK-SKDRFNHKSA-N 0 0 285.174 3.279 50 30 CGEARN N#Cc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000015518681 303202967 /nfs/dbraw/zinc/20/29/67/303202967.db2.gz ALKYQNXMBOFWRU-HOCLYGCPSA-N 0 0 268.360 3.353 50 30 CGEARN C[C@H](C#N)Sc1nnc([C@@H](C)Oc2ccccc2F)o1 ZINC000004938049 326813336 /nfs/dbraw/zinc/81/33/36/326813336.db2.gz QRNZISFZRXXFEK-RKDXNWHRSA-N 0 0 293.323 3.353 50 30 CGEARN C=C(C)CNC(=O)N[C@H](C)c1ccc(-n2ccnc2C)cc1 ZINC000119367556 329527766 /nfs/dbraw/zinc/52/77/66/329527766.db2.gz RBBZSGQCHFITSU-CYBMUJFWSA-N 0 0 298.390 3.117 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(O)cc1)O2 ZINC000299738170 329529386 /nfs/dbraw/zinc/52/93/86/329529386.db2.gz DWORZWXTYCIFAG-ZSOIEALJSA-N 0 0 268.268 3.022 50 30 CGEARN CC[C@H](CC(=O)NC1(C#N)CCC1)c1ccccc1 ZINC000069873940 522096893 /nfs/dbraw/zinc/09/68/93/522096893.db2.gz UJMVMZPJXDHTMX-CYBMUJFWSA-N 0 0 256.349 3.133 50 30 CGEARN Cc1cc(Cl)ccc1O[C@@H](C)C(=O)/C=C/N(C)C ZINC000003134355 533791803 /nfs/dbraw/zinc/79/18/03/533791803.db2.gz VTWOWIROEGIZKJ-AEZGRPFRSA-N 0 0 267.756 3.060 50 30 CGEARN C[C@@H]1OCC[C@H]1SCc1cc(C#N)ccc1F ZINC000164181511 534201356 /nfs/dbraw/zinc/20/13/56/534201356.db2.gz MIBCLGOUWYVMRD-TVQRCGJNSA-N 0 0 251.326 3.108 50 30 CGEARN Cc1sc2ncn(CC#N)c(=O)c2c1-c1ccc(F)cc1 ZINC000001942723 518194474 /nfs/dbraw/zinc/19/44/74/518194474.db2.gz BKKKXOUOFGBQKJ-UHFFFAOYSA-N 0 0 299.330 3.096 50 30 CGEARN C=CCN(Cc1cc(C)nn1C)Cc1ccccc1C ZINC000055036064 518775889 /nfs/dbraw/zinc/77/58/89/518775889.db2.gz AVEBJZALJIPWJP-UHFFFAOYSA-N 0 0 269.392 3.225 50 30 CGEARN C=CCNC(=O)N(Cc1ccco1)Cc1cccs1 ZINC000017698073 518902599 /nfs/dbraw/zinc/90/25/99/518902599.db2.gz INKKWSVHXPCWHS-UHFFFAOYSA-N 0 0 276.361 3.239 50 30 CGEARN CCN(CC#N)C(=O)c1cc(SC)ccc1Cl ZINC000068241593 520298117 /nfs/dbraw/zinc/29/81/17/520298117.db2.gz GQFZRURSVZCGGW-UHFFFAOYSA-N 0 0 268.769 3.048 50 30 CGEARN CCc1ccc(-c2nc(SCCCC#N)n[nH]2)cc1 ZINC000006214731 523858973 /nfs/dbraw/zinc/85/89/73/523858973.db2.gz ZWJOCFNEFNOEGU-UHFFFAOYSA-N 0 0 272.377 3.430 50 30 CGEARN C=CCN(C(=O)CNc1ccc(C#N)cc1)c1ccccc1 ZINC000011155769 527536580 /nfs/dbraw/zinc/53/65/80/527536580.db2.gz PGQBNBTZXOKIPV-UHFFFAOYSA-N 0 0 291.354 3.189 50 30 CGEARN CCCCCCCC(=O)N1CCC[C@@H]1c1ncc[nH]1 ZINC000097971432 528117214 /nfs/dbraw/zinc/11/72/14/528117214.db2.gz LLHNLZLTQKCHEI-CYBMUJFWSA-N 0 0 263.385 3.434 50 30 CGEARN CCCCCCCNS(=O)(=O)Cc1ccccc1 ZINC000098045412 528134666 /nfs/dbraw/zinc/13/46/66/528134666.db2.gz RBRWOXSLOPJMQF-UHFFFAOYSA-N 0 0 269.410 3.076 50 30 CGEARN CC(C)Cc1nnc([C@H](C)Oc2cccc(C#N)c2)o1 ZINC000096447906 528679295 /nfs/dbraw/zinc/67/92/95/528679295.db2.gz MNIMRBOVHDTTCK-NSHDSACASA-N 0 0 271.320 3.280 50 30 CGEARN COc1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)ccc1O ZINC000299738171 567147894 /nfs/dbraw/zinc/14/78/94/567147894.db2.gz FVAGVQADPQVILV-NVNXTCNLSA-N 0 0 298.294 3.031 50 30 CGEARN CCCC/N=C1\SCC(c2ccc(OC)cc2)=NN1C ZINC000102962093 619214178 /nfs/dbraw/zinc/21/41/78/619214178.db2.gz ISOBOBISOYWMTM-NXVVXOECSA-N 0 0 291.420 3.234 50 30 CGEARN Cc1ncsc1/C=C/C(=O)c1ccc(N(C)C)cc1 ZINC000078693185 619658159 /nfs/dbraw/zinc/65/81/59/619658159.db2.gz HMDPIODXZYUMHM-CMDGGOBGSA-N 0 0 272.373 3.414 50 30 CGEARN COc1ccccc1NN=C1Sc2ccccc2C1=O ZINC000886014665 637364336 /nfs/dbraw/zinc/36/43/36/637364336.db2.gz HNQNYFXNTXBIAM-UHFFFAOYSA-N 0 0 284.340 3.409 50 30 CGEARN CC(N=Nc1nncc2ccccc21)c1ccccc1 ZINC000254387384 640909129 /nfs/dbraw/zinc/90/91/29/640909129.db2.gz OHZCWVQRCPYFKJ-UHFFFAOYSA-N 0 0 262.316 3.466 50 30 CGEARN CN(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000505960 640925386 /nfs/dbraw/zinc/92/53/86/640925386.db2.gz OYAKOCHANTYBKA-LFIBNONCSA-N 0 0 269.304 3.411 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)Nc1ccccc1[C@@H]1CCC(=O)N1 ZINC000585129105 799678416 /nfs/dbraw/zinc/67/84/16/799678416.db2.gz YCMSVHRULBNNNI-DOMZBBRYSA-N 0 0 286.375 3.179 50 30 CGEARN C#CCCC1(CCC(=O)N2C[C@H]3CCCCC[C@H]32)N=N1 ZINC000952880353 800687204 /nfs/dbraw/zinc/68/72/04/800687204.db2.gz AKHOFSGSWFMTRJ-ZIAGYGMSSA-N 0 0 273.380 3.133 50 30 CGEARN C#CCCC1(CCC(=O)N2CC3(CC3)c3ccccc32)N=N1 ZINC000952882584 800687742 /nfs/dbraw/zinc/68/77/42/800687742.db2.gz VXTWBTQGCMRASE-UHFFFAOYSA-N 0 0 293.370 3.421 50 30 CGEARN N#Cc1cccc(NC(=O)CCSc2ccccc2O)c1 ZINC000096480745 230380231 /nfs/dbraw/zinc/38/02/31/230380231.db2.gz JYKBCOIHONLBJX-UHFFFAOYSA-N 0 0 298.367 3.385 50 30 CGEARN COc1cccc(/C=C\C(=O)c2cccc(C#N)c2)c1OC ZINC000097152382 230386525 /nfs/dbraw/zinc/38/65/25/230386525.db2.gz CBSDMZSCTFBNTD-KTKRTIGZSA-N 0 0 293.322 3.472 50 30 CGEARN N#Cc1ccc(NC[C@@H]2CCCO2)c(C(F)(F)F)c1 ZINC000095948555 185039329 /nfs/dbraw/zinc/03/93/29/185039329.db2.gz VFCDEASBEABFBO-JTQLQIEISA-N 0 0 270.254 3.168 50 30 CGEARN CN(Cc1ccsc1)C(=O)/C=C\c1ccccc1C#N ZINC000096793712 185114241 /nfs/dbraw/zinc/11/42/41/185114241.db2.gz FGTSLADGCPTXKD-SREVYHEPSA-N 0 0 282.368 3.292 50 30 CGEARN COc1cccc(/C=C\C(=O)c2cccc(O)c2)c1OC ZINC000096792709 185114800 /nfs/dbraw/zinc/11/48/00/185114800.db2.gz VNHDCNXSQATWSW-KTKRTIGZSA-N 0 0 284.311 3.306 50 30 CGEARN COc1cc(C(=O)/C=C\c2cccc(C#N)c2)ccc1O ZINC000096939773 185134098 /nfs/dbraw/zinc/13/40/98/185134098.db2.gz UNFZLFQCAULYQR-ALCCZGGFSA-N 0 0 279.295 3.169 50 30 CGEARN Cc1nc(-c2ccccc2)nc(N2CCCCC2)c1C#N ZINC000004648823 136394295 /nfs/dbraw/zinc/39/42/95/136394295.db2.gz SSLZNLJDMTXTMG-UHFFFAOYSA-N 0 0 278.359 3.314 50 30 CGEARN Cc1nn(C)c2c1[C@@H](c1ccc(C#N)cc1)SCC(=O)N2 ZINC000049545098 282277736 /nfs/dbraw/zinc/27/77/36/282277736.db2.gz HOHITCZFAHPFLJ-CQSZACIVSA-N 0 0 298.371 3.024 50 30 CGEARN CCOc1ccc([S@](=O)Cc2ccc(C#N)cc2)cc1 ZINC000078987526 345627582 /nfs/dbraw/zinc/62/75/82/345627582.db2.gz KBVFMEMNZXVFFW-FQEVSTJZSA-N 0 0 285.368 3.265 50 30 CGEARN O=C1c2ccccc2SC1=C1NC(c2ccccc2)=NO1 ZINC000138067846 346095185 /nfs/dbraw/zinc/09/51/85/346095185.db2.gz YPHBRXSCJJOWPL-JQIJEIRASA-N 0 0 294.335 3.126 50 30 CGEARN C[C@H](ON=C(N)c1cccs1)c1cccc(C#N)c1 ZINC000170609018 346194894 /nfs/dbraw/zinc/19/48/94/346194894.db2.gz AIUSZVMNTNAPTP-JTQLQIEISA-N 0 0 271.345 3.018 50 30 CGEARN COc1cccc(OCCc2nc(C)cc(C)c2C#N)c1 ZINC000091487107 180167877 /nfs/dbraw/zinc/16/78/77/180167877.db2.gz KMCMMYPGXWCTDK-UHFFFAOYSA-N 0 0 282.343 3.200 50 30 CGEARN N#Cc1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3 ZINC000000547254 283260208 /nfs/dbraw/zinc/26/02/08/283260208.db2.gz BQCXKGFNZRMOPX-UHFFFAOYSA-N 0 0 292.367 3.301 50 30 CGEARN C(=Nc1ccc2n[nH]cc2c1)c1ccc2c(c1)OCO2 ZINC000000028480 368271224 /nfs/dbraw/zinc/27/12/24/368271224.db2.gz YLHLTGCBTSVYKZ-FRKPEAEDSA-N 0 0 265.272 3.042 50 30 CGEARN Cc1[nH]c(=O)c(C#N)c(-c2ccc(Cl)cc2)c1C ZINC000000049270 368277578 /nfs/dbraw/zinc/27/75/78/368277578.db2.gz VWIOHRLAJOYHRA-UHFFFAOYSA-N 0 0 258.708 3.184 50 30 CGEARN Cc1sc(NC(=O)c2ccccc2)c(C#N)c1C ZINC000000050817 368278964 /nfs/dbraw/zinc/27/89/64/368278964.db2.gz KZNBKLKSJPVVIW-UHFFFAOYSA-N 0 0 256.330 3.489 50 30 CGEARN CC(=O)Nc1ccc(C)cc1/N=C/c1ccncc1 ZINC000000067037 368282233 /nfs/dbraw/zinc/28/22/33/368282233.db2.gz PSEXBOJCINOZGC-LICLKQGHSA-N 0 0 253.305 3.099 50 30 CGEARN Cc1cc(C(F)(F)F)c2c(N)c(C#N)sc2n1 ZINC000000084223 368285654 /nfs/dbraw/zinc/28/56/54/368285654.db2.gz XJKNYGYNTGJUJP-UHFFFAOYSA-N 0 0 257.240 3.077 50 30 CGEARN Cc1ccc(NN=C(C#N)C(=O)c2ccsc2)cc1 ZINC000000108577 368292250 /nfs/dbraw/zinc/29/22/50/368292250.db2.gz FAESRNPQGKJMLG-GHRIWEEISA-N 0 0 269.329 3.231 50 30 CGEARN C#C[C@](C)(CC)NC(=O)/C=C/c1ccccc1Cl ZINC000000108224 368292688 /nfs/dbraw/zinc/29/26/88/368292688.db2.gz JFUOAVGCHYHUMG-AUECHBEKSA-N 0 0 261.752 3.271 50 30 CGEARN CCOC(=O)c1ccc(/N=C/c2ccc(O)c(OC)c2)cc1 ZINC000000131097 368296760 /nfs/dbraw/zinc/29/67/60/368296760.db2.gz SCOUMSPJKAHGCG-WOJGMQOQSA-N 0 0 299.326 3.328 50 30 CGEARN CCOc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000000257513 368326934 /nfs/dbraw/zinc/32/69/34/368326934.db2.gz AOFJYGCFBYIUSK-UHFFFAOYSA-N 0 0 287.359 3.339 50 30 CGEARN CCOc1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000000303962 368337470 /nfs/dbraw/zinc/33/74/70/368337470.db2.gz ISCMKEDQZLZCRN-UHFFFAOYSA-N 0 0 266.300 3.209 50 30 CGEARN Cc1ccc(C)c(OCC(=O)Nc2ccc(C#N)cc2)c1 ZINC000000316848 368340634 /nfs/dbraw/zinc/34/06/34/368340634.db2.gz AECXJHFVPXQQEL-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1 ZINC000000374682 368351316 /nfs/dbraw/zinc/35/13/16/368351316.db2.gz UVRQITAWNRXSNX-HNNXBMFYSA-N 0 0 284.315 3.041 50 30 CGEARN CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1 ZINC000000374685 368352003 /nfs/dbraw/zinc/35/20/03/368352003.db2.gz UVRQITAWNRXSNX-OAHLLOKOSA-N 0 0 284.315 3.041 50 30 CGEARN CC(=O)Oc1ccc2c(c1)O/C(=C/c1ccccc1)C2=O ZINC000000481621 368377601 /nfs/dbraw/zinc/37/76/01/368377601.db2.gz RKJSDWLJODRWRE-CXUHLZMHSA-N 0 0 280.279 3.228 50 30 CGEARN Cc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1 ZINC000000521723 368382789 /nfs/dbraw/zinc/38/27/89/368382789.db2.gz AHMUSWDPJVNYMF-UHFFFAOYSA-N 0 0 280.356 3.430 50 30 CGEARN COc1ccc(Cl)cc1C(=O)Nc1cccc(C#N)c1 ZINC000000617993 368392055 /nfs/dbraw/zinc/39/20/55/368392055.db2.gz PEEHYIVAAUSDPC-UHFFFAOYSA-N 0 0 286.718 3.473 50 30 CGEARN N#CCNC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002312023 368451187 /nfs/dbraw/zinc/45/11/87/368451187.db2.gz XDOQTVAVGSAMAM-UHFFFAOYSA-N 0 0 287.322 3.155 50 30 CGEARN COc1ccc(CC/N=C/c2cccc(O)c2)cc1OC ZINC000002028701 368444461 /nfs/dbraw/zinc/44/44/61/368444461.db2.gz NKUBVYXAJRLSOH-LDADJPATSA-N 0 0 285.343 3.071 50 30 CGEARN C=CCC[C@](C)(O)[C@@H](C=C)S(=O)(=O)c1ccc(C)cc1 ZINC000002074677 368445440 /nfs/dbraw/zinc/44/54/40/368445440.db2.gz GQSZERMEGSGPFS-CVEARBPZSA-N 0 0 294.416 3.041 50 30 CGEARN C=CCOc1ccc2[nH]c(C)c(C(=O)OCC)c2c1 ZINC000002144781 368447786 /nfs/dbraw/zinc/44/77/86/368447786.db2.gz VXTBYDSRVGBOHR-UHFFFAOYSA-N 0 0 259.305 3.218 50 30 CGEARN CCc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1 ZINC000002646482 368470799 /nfs/dbraw/zinc/47/07/99/368470799.db2.gz JEKSVILNHKBGDY-UHFFFAOYSA-N 0 0 279.343 3.171 50 30 CGEARN N#CCc1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 ZINC000002582198 368468379 /nfs/dbraw/zinc/46/83/79/368468379.db2.gz RKGCFKRVCQZAHC-UHFFFAOYSA-N 0 0 288.306 3.128 50 30 CGEARN N#Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1 ZINC000003287750 368499772 /nfs/dbraw/zinc/49/97/72/368499772.db2.gz DLKACFGQQRPUKJ-UHFFFAOYSA-N 0 0 284.340 3.221 50 30 CGEARN C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC#N)c2C1 ZINC000003331702 368502570 /nfs/dbraw/zinc/50/25/70/368502570.db2.gz KSVCVMZLGYYXDT-LLVKDONJSA-N 0 0 280.327 3.040 50 30 CGEARN COc1cc(C#N)ccc1OCc1ccc(F)cc1 ZINC000002887040 368483932 /nfs/dbraw/zinc/48/39/32/368483932.db2.gz BBESKJLHBSGTNS-UHFFFAOYSA-N 0 0 257.264 3.285 50 30 CGEARN C=CCNC(=O)CCSc1ccc(Cl)cc1 ZINC000002958213 368485824 /nfs/dbraw/zinc/48/58/24/368485824.db2.gz LNIAIEDVJKWFIA-UHFFFAOYSA-N 0 0 255.770 3.124 50 30 CGEARN COc1ccc(CNC(C)=C2C(=O)C[C@@H]3[C@H]2C3(C)C)cc1 ZINC000003984779 368526170 /nfs/dbraw/zinc/52/61/70/368526170.db2.gz AQWGWMZCVZFNSU-HCIRMPLMSA-N 0 0 285.387 3.304 50 30 biogenic CGEARN C=CCNc1nc(-c2sc(NC(C)=O)nc2C)cs1 ZINC000004186927 368534930 /nfs/dbraw/zinc/53/49/30/368534930.db2.gz IJWWVKWSFPHCMW-UHFFFAOYSA-N 0 0 294.405 3.131 50 30 CGEARN CCOc1ccccc1NCC(=O)Nc1ccccc1C#N ZINC000003413177 368506028 /nfs/dbraw/zinc/50/60/28/368506028.db2.gz QJOQBPHLACLHKR-UHFFFAOYSA-N 0 0 295.342 3.008 50 30 CGEARN CCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C ZINC000003474707 368508867 /nfs/dbraw/zinc/50/88/67/368508867.db2.gz UICARGFJEWSGTK-SNVBAGLBSA-N 0 0 268.316 3.175 50 30 CGEARN COc1cc(C)ccc1/C=C\C(=O)c1ccccn1 ZINC000004566917 368552048 /nfs/dbraw/zinc/55/20/48/368552048.db2.gz NSUSHMMKRZVCKT-HJWRWDBZSA-N 0 0 253.301 3.295 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1 ZINC000004667338 368555554 /nfs/dbraw/zinc/55/55/54/368555554.db2.gz ODTXUWRROVEXCV-MDZDMXLPSA-N 0 0 280.323 3.265 50 30 CGEARN COc1ccc(C(=O)N2C=Cc3ccccc3[C@H]2C#N)cc1 ZINC000004962796 368560133 /nfs/dbraw/zinc/56/01/33/368560133.db2.gz SNJBFUOPFGABIB-QGZVFWFLSA-N 0 0 290.322 3.387 50 30 CGEARN O=C1c2ccccc2C/C1=C\c1ccccc1[N+](=O)[O-] ZINC000005105092 368561217 /nfs/dbraw/zinc/56/12/17/368561217.db2.gz CVCZIDNJPIBPLJ-JLHYYAGUSA-N 0 0 265.268 3.417 50 30 CGEARN CC(=O)c1sc(N=NCc2cccs2)nc1C ZINC000004482803 368547115 /nfs/dbraw/zinc/54/71/15/368547115.db2.gz MBQNDLGOJYOAIE-SDQBBNPISA-N 0 0 265.363 3.162 50 30 CGEARN CCn1c(S[C@H](C)C#N)nnc1-c1cccs1 ZINC000004516528 368548752 /nfs/dbraw/zinc/54/87/52/368548752.db2.gz GRFBRWOLLMFFJI-MRVPVSSYSA-N 0 0 264.379 3.031 50 30 CGEARN CC(N=Nc1nc2c(s1)CCCC2)c1ccccc1 ZINC000004576799 368551487 /nfs/dbraw/zinc/55/14/87/368551487.db2.gz LPPMOHMAXHHQQW-GZTJUZNOSA-N 0 0 271.389 3.280 50 30 CGEARN Cc1cc(C)cc(-n2ccnc2S[C@@H](C)C#N)c1 ZINC000010271273 368577933 /nfs/dbraw/zinc/57/79/33/368577933.db2.gz NCQUFXGVPVFHRH-LBPRGKRZSA-N 0 0 257.362 3.493 50 30 CGEARN C[C@H](NC(=O)CCc1ccc(C#N)cc1)c1ccccc1 ZINC000010744666 368586376 /nfs/dbraw/zinc/58/63/76/368586376.db2.gz RREFKCFXHCAZIY-AWEZNQCLSA-N 0 0 278.355 3.368 50 30 CGEARN N#Cc1ccc(COc2ccc3c(c2)OCO3)c(F)c1 ZINC000011230418 368589049 /nfs/dbraw/zinc/58/90/49/368589049.db2.gz ZFWZDPMHOUCQBH-UHFFFAOYSA-N 0 0 271.247 3.005 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000005960289 368566379 /nfs/dbraw/zinc/56/63/79/368566379.db2.gz JVFFEWQQZZZXNP-APSNUPSMSA-N 0 0 296.278 3.040 50 30 biogenic CGEARN N#Cc1ccccc1CSc1nccn1C1CC1 ZINC000011894937 368597990 /nfs/dbraw/zinc/59/79/90/368597990.db2.gz KWNWNBMGZAXZHW-UHFFFAOYSA-N 0 0 255.346 3.382 50 30 CGEARN C=C(C)Cn1c(CNC(=O)c2ccco2)nc2ccccc21 ZINC000012323833 368608183 /nfs/dbraw/zinc/60/81/83/368608183.db2.gz LLRODNGWQOWDND-UHFFFAOYSA-N 0 0 295.342 3.135 50 30 CGEARN CNC(=O)c1ccc(/C=C/C(=O)c2cccc(F)c2)cc1 ZINC000012890238 368631752 /nfs/dbraw/zinc/63/17/52/368631752.db2.gz LDXFUGPNDGXJBI-JXMROGBWSA-N 0 0 283.302 3.081 50 30 CGEARN Cc1cc(C)nc(NC(=N)Nc2ccc(C(C)C)cc2)n1 ZINC000013124995 368643708 /nfs/dbraw/zinc/64/37/08/368643708.db2.gz NIWNHZODVYNBFS-UHFFFAOYSA-N 0 0 283.379 3.275 50 30 CGEARN COc1ccc(/C=C2\COc3ccccc3C2=O)cc1O ZINC000013135448 368644694 /nfs/dbraw/zinc/64/46/94/368644694.db2.gz AAXKYGHMWDRPPR-XYOKQWHBSA-N 0 0 282.295 3.060 50 30 CGEARN Cc1cc(C)c2c(c1)C(=NNC(=S)NC(C)C)CCC2 ZINC000013139721 368644949 /nfs/dbraw/zinc/64/49/49/368644949.db2.gz HXEKOTXDDXCDGO-UHFFFAOYSA-N 0 0 289.448 3.216 50 30 CGEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)C(F)(F)F ZINC000013477813 368654228 /nfs/dbraw/zinc/65/42/28/368654228.db2.gz SQGPHBFGBLNDIZ-FLIBITNWSA-N 0 0 269.266 3.429 50 30 CGEARN C=CCNC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000015512245 368695758 /nfs/dbraw/zinc/69/57/58/368695758.db2.gz BKZFURSFRCGEDH-UHFFFAOYSA-N 0 0 278.764 3.379 50 30 CGEARN COc1ccc(COc2ccc(C#N)cc2OC)cc1 ZINC000014705012 368684541 /nfs/dbraw/zinc/68/45/41/368684541.db2.gz GBEMUDJYTCQXSE-UHFFFAOYSA-N 0 0 269.300 3.154 50 30 CGEARN CC(C)c1cc(C(=O)O[C@H](C)C#N)c2ccccc2n1 ZINC000018024508 368737159 /nfs/dbraw/zinc/73/71/59/368737159.db2.gz FLKSRDRBCHZXPP-LLVKDONJSA-N 0 0 268.316 3.427 50 30 CGEARN CN(Cc1ccc(F)cc1F)C(=O)c1cccc(C#N)c1 ZINC000022900965 368813685 /nfs/dbraw/zinc/81/36/85/368813685.db2.gz KHDJVKCLSBNLPO-UHFFFAOYSA-N 0 0 286.281 3.109 50 30 CGEARN N#Cc1ccccc1CSc1nncn1Cc1ccco1 ZINC000023202867 368819082 /nfs/dbraw/zinc/81/90/82/368819082.db2.gz JWKNRSJJBCEYMQ-UHFFFAOYSA-N 0 0 296.355 3.083 50 30 CGEARN C#Cc1cccc(NC(=O)Nc2ccccc2OC)c1 ZINC000024690096 368834309 /nfs/dbraw/zinc/83/43/09/368834309.db2.gz CVMHABMDUPHKBQ-UHFFFAOYSA-N 0 0 266.300 3.321 50 30 CGEARN COCc1cccc(NC(=O)Nc2ccc(C#N)cc2)c1 ZINC000024741581 368834621 /nfs/dbraw/zinc/83/46/21/368834621.db2.gz VIZIYVDWNCOHDW-UHFFFAOYSA-N 0 0 281.315 3.349 50 30 CGEARN N#Cc1ccc(Sc2nnc(-c3cccs3)o2)nc1 ZINC000025046382 368838807 /nfs/dbraw/zinc/83/88/07/368838807.db2.gz NCVHVQRLBAFDSV-UHFFFAOYSA-N 0 0 286.341 3.216 50 30 CGEARN CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1 ZINC000025116721 368840624 /nfs/dbraw/zinc/84/06/24/368840624.db2.gz KXQUMGDAVDKRSF-UHFFFAOYSA-N 0 0 286.281 3.109 50 30 CGEARN Cc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000019912745 368781677 /nfs/dbraw/zinc/78/16/77/368781677.db2.gz TWSGSJSJGLRBID-LFIBNONCSA-N 0 0 275.421 3.126 50 30 CGEARN Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000026461473 368859838 /nfs/dbraw/zinc/85/98/38/368859838.db2.gz HFFHCUYHNNOYCW-GHXNOFRVSA-N 0 0 258.298 3.378 50 30 CGEARN C=CCNC(=O)c1cc2cc(Br)ccc2o1 ZINC000028250067 368883675 /nfs/dbraw/zinc/88/36/75/368883675.db2.gz GEBKAXYMWFKFIA-UHFFFAOYSA-N 0 0 280.121 3.111 50 30 CGEARN C#Cc1cccc(NC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1 ZINC000030762341 368905690 /nfs/dbraw/zinc/90/56/90/368905690.db2.gz LEYPNJHDZOKVFR-YIONKMFJSA-N 0 0 281.355 3.002 50 30 CGEARN C[C@H](c1ccccc1)N(C)C(=O)c1cccc(C#N)c1 ZINC000025613592 368850145 /nfs/dbraw/zinc/85/01/45/368850145.db2.gz XSDBWBOKYKAJPG-CYBMUJFWSA-N 0 0 264.328 3.391 50 30 CGEARN CCOCCCNc1oc(-c2ccccc2)nc1C#N ZINC000032594112 368937432 /nfs/dbraw/zinc/93/74/32/368937432.db2.gz KLJYFYSANPCCKS-UHFFFAOYSA-N 0 0 271.320 3.052 50 30 CGEARN N#Cc1cccc(C(=O)NCc2nccc3ccccc32)c1 ZINC000032889134 368949801 /nfs/dbraw/zinc/94/98/01/368949801.db2.gz LOKVSGRKPMRTPL-UHFFFAOYSA-N 0 0 287.322 3.036 50 30 CGEARN N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)cc1 ZINC000033147121 368957470 /nfs/dbraw/zinc/95/74/70/368957470.db2.gz OQIQCWKKNUHRMZ-UHFFFAOYSA-N 0 0 289.294 3.466 50 30 CGEARN C#Cc1cccc(NC(=O)/C=C/c2ccc(C#N)cc2)c1 ZINC000037142060 369067460 /nfs/dbraw/zinc/06/74/60/369067460.db2.gz BEHPSFFKTYQMEO-ZHACJKMWSA-N 0 0 272.307 3.191 50 30 CGEARN C=CCCC(=O)N(CC=C)Cc1ccc(OC)cc1 ZINC000043214632 369245597 /nfs/dbraw/zinc/24/55/97/369245597.db2.gz TUBHPPRFMRVYMG-UHFFFAOYSA-N 0 0 259.349 3.176 50 30 CGEARN Cc1nnc(N2CCC[C@H]2c2ccsc2)c(C#N)c1C ZINC000044976199 369272143 /nfs/dbraw/zinc/27/21/43/369272143.db2.gz VJYZGQDUOYTIJB-AWEZNQCLSA-N 0 0 284.388 3.368 50 30 CGEARN CC[C@@H](CC#N)NC(=O)c1cccc(Cl)c1Cl ZINC000054177139 369497282 /nfs/dbraw/zinc/49/72/82/369497282.db2.gz IEBDIZDPUQGREE-QMMMGPOBSA-N 0 0 271.147 3.415 50 30 CGEARN C=CCN(CC(F)(F)F)C(=O)c1cc2ccccc2n1C ZINC000058393899 369566957 /nfs/dbraw/zinc/56/69/57/369566957.db2.gz UOVKURKLUSTUKC-UHFFFAOYSA-N 0 0 296.292 3.369 50 30 CGEARN CCOc1ncccc1CNc1ccc(Cl)c(C#N)n1 ZINC000067349430 369716049 /nfs/dbraw/zinc/71/60/49/369716049.db2.gz CHHPTADGMUPFFS-UHFFFAOYSA-N 0 0 288.738 3.012 50 30 CGEARN N#Cc1c(F)cccc1N1CCC[C@@H]1c1ccccn1 ZINC000065590419 369684263 /nfs/dbraw/zinc/68/42/63/369684263.db2.gz VKRPXEJWFVPHKF-MRXNPFEDSA-N 0 0 267.307 3.434 50 30 CGEARN C[C@@H]1CN(C(=O)c2cccc(C#N)c2)c2ccc(F)cc2O1 ZINC000072296804 369817984 /nfs/dbraw/zinc/81/79/84/369817984.db2.gz NULXDXJDVJXLBJ-LLVKDONJSA-N 0 0 296.301 3.125 50 30 CGEARN N#Cc1ccc(CN(CCCO)c2ccccc2)c(F)c1 ZINC000075106322 369895322 /nfs/dbraw/zinc/89/53/22/369895322.db2.gz ZTTQPERCSHKSKE-UHFFFAOYSA-N 0 0 284.334 3.086 50 30 CGEARN N#Cc1cc(NC(=O)c2ccn(C3CCCC3)n2)ccc1F ZINC000089769870 370046612 /nfs/dbraw/zinc/04/66/12/370046612.db2.gz JUSWMQWCTPWBKX-UHFFFAOYSA-N 0 0 298.321 3.261 50 30 CGEARN C#Cc1cc(F)c(NC(=O)CCC(C)C)c(F)c1 ZINC000089821128 370047999 /nfs/dbraw/zinc/04/79/99/370047999.db2.gz JCWLYNPTIIUIRV-UHFFFAOYSA-N 0 0 251.276 3.321 50 30 CGEARN COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(OC)c1 ZINC000090216169 370059411 /nfs/dbraw/zinc/05/94/11/370059411.db2.gz GSVOFGLOXPEEQI-FRKPEAEDSA-N 0 0 298.294 3.026 50 30 CGEARN CC(C)CSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000095349966 370177723 /nfs/dbraw/zinc/17/77/23/370177723.db2.gz IFLGONBJUXLVQJ-UHFFFAOYSA-N 0 0 260.362 3.220 50 30 CGEARN N#Cc1cccc(-c2cc(C(=O)N3CCCCC3)ccn2)c1 ZINC000097514283 370245936 /nfs/dbraw/zinc/24/59/36/370245936.db2.gz ASAKWPWIKFJPOE-UHFFFAOYSA-N 0 0 291.354 3.246 50 30 CGEARN N#Cc1cccc(CNc2cnccc2SCCCO)c1 ZINC000095430888 370192986 /nfs/dbraw/zinc/19/29/86/370192986.db2.gz DXZPJZRQKVDAPH-UHFFFAOYSA-N 0 0 299.399 3.040 50 30 CGEARN COC(=O)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000098087200 370263929 /nfs/dbraw/zinc/26/39/29/370263929.db2.gz QGNXSPCIYAXXFL-MHWRWJLKSA-N 0 0 284.271 3.132 50 30 CGEARN O=C1c2ccccc2C(=O)C1=C1Nc2ccccc2S1 ZINC000100430166 370279214 /nfs/dbraw/zinc/27/92/14/370279214.db2.gz LCFQGPKZTFEPQJ-UHFFFAOYSA-N 0 0 279.320 3.495 50 30 CGEARN COc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100483020 370279461 /nfs/dbraw/zinc/27/94/61/370279461.db2.gz BZEJXMJMGPGMGL-UHFFFAOYSA-N 0 0 293.322 3.460 50 30 CGEARN Cc1ccc2oc(=O)c(CC(=O)c3ccc(F)cc3)nc2c1 ZINC000100820615 370283478 /nfs/dbraw/zinc/28/34/78/370283478.db2.gz YYGQCPUDDAXBOM-NTEUORMPSA-N 0 0 297.285 3.232 50 30 CGEARN C=C(C)CN(CC)C(=O)N[C@H]1CCOC2(CCCCC2)C1 ZINC000170047446 372634186 /nfs/dbraw/zinc/63/41/86/372634186.db2.gz QELHKDMYQKSKIA-HNNXBMFYSA-N 0 0 294.439 3.476 50 30 CGEARN CC(=O)c1cccc(NC(=O)c2ccc(F)c(C#N)c2)c1 ZINC000170617666 372643233 /nfs/dbraw/zinc/64/32/33/372643233.db2.gz ABSUWWPQKIJZDZ-UHFFFAOYSA-N 0 0 282.274 3.152 50 30 CGEARN CC(C)[C@@H]1CN(C(=O)Nc2ccc(C#N)cc2)CCS1 ZINC000174309790 373289240 /nfs/dbraw/zinc/28/92/40/373289240.db2.gz QULZOWSJXSGVJU-AWEZNQCLSA-N 0 0 289.404 3.164 50 30 CGEARN CC(C)c1nc(CNc2ncccc2C#N)cs1 ZINC000301179662 373685183 /nfs/dbraw/zinc/68/51/83/373685183.db2.gz OBLINWJHOFEFFL-UHFFFAOYSA-N 0 0 258.350 3.145 50 30 CGEARN N#CCN[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F ZINC000183331965 374404373 /nfs/dbraw/zinc/40/43/73/374404373.db2.gz PQHKWIZUHJWSJW-VIFPVBQESA-N 0 0 282.187 3.422 50 30 CGEARN Cc1c(C#N)cccc1NC(=O)NCC(F)(F)C(F)F ZINC000330031654 374446442 /nfs/dbraw/zinc/44/64/42/374446442.db2.gz BZQBFWGZYPAEIH-UHFFFAOYSA-N 0 0 289.232 3.093 50 30 CGEARN COc1ccc(C#N)cc1CN(Cc1ccncc1)C1CC1 ZINC000093221759 541980676 /nfs/dbraw/zinc/98/06/76/541980676.db2.gz KGTSIBNXFLIAKI-UHFFFAOYSA-N 0 0 293.370 3.126 50 30 CGEARN CCn1ccc2cc(NC(=O)C(C)(C)C#N)ccc21 ZINC000095957808 541991547 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ZINC000014543825 278676888 /nfs/dbraw/zinc/67/68/88/278676888.db2.gz XZYFNMUHJRGSML-RSBZHEDKSA-N 0 0 253.342 3.152 50 30 CGEARN O=C1c2ccc(O)c(O)c2C/C1=C/c1ccc(F)cc1 ZINC000098053030 280330572 /nfs/dbraw/zinc/33/05/72/280330572.db2.gz HNDZONHRFCFVDU-YFHOEESVSA-N 0 0 270.259 3.059 50 30 CGEARN Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@H](C)CC3)o1 ZINC000020479786 280714510 /nfs/dbraw/zinc/71/45/10/280714510.db2.gz CZVYJCSLTZWIAE-SECBINFHSA-N 0 0 267.332 3.229 50 30 CGEARN CC1(C)C[C@@]2(O[C@H]2c2ccncc2)C(=O)c2ccccc21 ZINC000002168014 281333479 /nfs/dbraw/zinc/33/34/79/281333479.db2.gz MRRFXEFHRGVOAH-FUHWJXTLSA-N 0 0 279.339 3.456 50 30 CGEARN CCn1cc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cn1 ZINC000013942620 288703933 /nfs/dbraw/zinc/70/39/33/288703933.db2.gz HEWUPJLZRPVHDY-IAGOWNOFSA-N 0 0 293.374 3.291 50 30 CGEARN C[C@@H]1Oc2ccc(F)cc2N(Cc2ccc(C#N)cc2)C1=O ZINC000084885018 288929291 /nfs/dbraw/zinc/92/92/91/288929291.db2.gz VSVRCKSJZYCVFM-NSHDSACASA-N 0 0 296.301 3.011 50 30 CGEARN N#Cc1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000002766713 294995233 /nfs/dbraw/zinc/99/52/33/294995233.db2.gz ZRQUKVOZSZXLAY-NWDGAFQWSA-N 0 0 292.264 3.415 50 30 CGEARN N#Cc1ccc(N2CCC[C@H]2c2ccncc2)c([N+](=O)[O-])c1 ZINC000270966128 303194046 /nfs/dbraw/zinc/19/40/46/303194046.db2.gz RXCXYKRFPWVTMN-AWEZNQCLSA-N 0 0 294.314 3.203 50 30 CGEARN CC(C)N(CCC#N)Cc1ccc(-c2cnn(C)c2)s1 ZINC000559067598 327139851 /nfs/dbraw/zinc/13/98/51/327139851.db2.gz CKESRDAMVYSBLJ-UHFFFAOYSA-N 0 0 288.420 3.273 50 30 CGEARN C#CCN(Cc1ccco1)C(=O)CCc1ccc(CC)cc1 ZINC000060182997 518263642 /nfs/dbraw/zinc/26/36/42/518263642.db2.gz ZHJFWVOHPSWSTP-UHFFFAOYSA-N 0 0 295.382 3.437 50 30 CGEARN CCCCCCCCCCCCn1[nH]c(N)cc1=O ZINC000002585075 520009234 /nfs/dbraw/zinc/00/92/34/520009234.db2.gz ZBCXMULOCMMFMW-UHFFFAOYSA-N 0 0 267.417 3.412 50 30 CGEARN CCCCCCCCCCS(=O)(=O)Nc1ccccn1 ZINC000003155664 520022840 /nfs/dbraw/zinc/02/28/40/520022840.db2.gz QBSMRBFHURSMOC-UHFFFAOYSA-N 0 0 298.452 3.386 50 30 CGEARN C=CCCC(=O)N[C@H](C)CCCCNC(=O)OC(C)(C)C ZINC000253418086 534624640 /nfs/dbraw/zinc/62/46/40/534624640.db2.gz WZCBNQJCKIQKTM-CYBMUJFWSA-N 0 0 298.427 3.152 50 30 CGEARN C=CCCc1ccccc1NC(=O)c1c(C)nn(C)c1C ZINC000252498903 534807949 /nfs/dbraw/zinc/80/79/49/534807949.db2.gz RPPMZQPSUOXKHI-UHFFFAOYSA-N 0 0 283.375 3.408 50 30 CGEARN CCCC(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2 ZINC000004075791 527968488 /nfs/dbraw/zinc/96/84/88/527968488.db2.gz VNPNPGZLDLRDMV-SECBINFHSA-N 0 0 262.378 3.483 50 30 CGEARN CCCCCCCc1nnc(NC(=O)CC)s1 ZINC000101896233 528139003 /nfs/dbraw/zinc/13/90/03/528139003.db2.gz DYSHJXUTEBVRCE-UHFFFAOYSA-N 0 0 255.387 3.400 50 30 CGEARN Cc1cccc(C[C@H](CS)NC(=O)OC(C)(C)C)c1 ZINC000685950455 570406063 /nfs/dbraw/zinc/40/60/63/570406063.db2.gz QOGDMQJURAHITQ-CYBMUJFWSA-N 0 0 281.421 3.361 50 30 CGEARN C=C(CC(C)C)C(=O)NCc1nc(C(C)C)cs1 ZINC000952995578 613363186 /nfs/dbraw/zinc/36/31/86/613363186.db2.gz QHOWMEBGPMBOFV-UHFFFAOYSA-N 0 0 266.410 3.485 50 30 CGEARN C=CC[C@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C ZINC000101195599 618149264 /nfs/dbraw/zinc/14/92/64/618149264.db2.gz VCULIYKURVBLCT-MGPLVRAMSA-N 0 0 288.416 3.282 50 30 CGEARN COC(=O)c1ccc(/C=C\C(=O)c2ccc(OC)cc2)cc1 ZINC000033394407 618534754 /nfs/dbraw/zinc/53/47/54/618534754.db2.gz OJZPJHGLUOUICM-XGICHPGQSA-N 0 0 296.322 3.378 50 30 CGEARN CCOC(=S)S/C=C\C(=O)c1ccccc1 ZINC000004956564 619225336 /nfs/dbraw/zinc/22/53/36/619225336.db2.gz QKYPGGUPYCLNOM-HJWRWDBZSA-N 0 0 252.360 3.438 50 30 CGEARN C=C1C[C@H]1c1nc(-c2ccc(N3CCCCC3)nc2)no1 ZINC000888095848 619259647 /nfs/dbraw/zinc/25/96/47/619259647.db2.gz ZFIIRUXXQPCDEI-CYBMUJFWSA-N 0 0 282.347 3.165 50 30 CGEARN N#Cc1c(N)[nH]c(=S)c(C#N)c1C1CCCCC1 ZINC000006659121 619274158 /nfs/dbraw/zinc/27/41/58/619274158.db2.gz QXRHXWVNPFWERD-UHFFFAOYSA-N 0 0 258.350 3.117 50 30 CGEARN Oc1ccc2ccccc2c1/C=N/CCOC[C@@H]1CCCO1 ZINC000114990791 638219029 /nfs/dbraw/zinc/21/90/29/638219029.db2.gz QOSAPWKMHHALFC-UZUMKDMXSA-N 0 0 299.370 3.160 50 30 CGEARN Cc1n[nH]c(C)c1/C=C\C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000098007758 640890532 /nfs/dbraw/zinc/89/05/32/640890532.db2.gz CAXCNNOJMFSPLB-SREVYHEPSA-N 0 0 285.303 3.139 50 30 CGEARN CN(C)c1ccnc(Oc2ccccc2Cl)c1C#N ZINC000019535356 641036962 /nfs/dbraw/zinc/03/69/62/641036962.db2.gz UAHBPJCTNOGRMF-UHFFFAOYSA-N 0 0 273.723 3.465 50 30 CGEARN N#Cc1ccccc1N1CC(c2nc(C3CCCC3)no2)C1 ZINC000585133603 799678894 /nfs/dbraw/zinc/67/88/94/799678894.db2.gz NDMKNIQTBHAWBS-UHFFFAOYSA-N 0 0 294.358 3.203 50 30 CGEARN Cc1ccc(CN2CCC[C@](C)(C#N)C2)c(F)c1F ZINC000826679691 800477057 /nfs/dbraw/zinc/47/70/57/800477057.db2.gz RGNLUAGMQCODAB-OAHLLOKOSA-N 0 0 264.319 3.399 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC[C@@H]2c2cccnc2)N=N1 ZINC000952883501 800687068 /nfs/dbraw/zinc/68/70/68/800687068.db2.gz UFAJZIGPULHYAP-OAHLLOKOSA-N 0 0 296.374 3.101 50 30 CGEARN C#CCCC1(CCC(=O)NC2(c3ccccc3)CC2)N=N1 ZINC000952882678 800687508 /nfs/dbraw/zinc/68/75/08/800687508.db2.gz WYVXKPSAVLOWHD-UHFFFAOYSA-N 0 0 281.359 3.148 50 30 CGEARN N#CC1(c2nc(Cc3ccccc3Cl)no2)CCC1 ZINC000096449312 230375294 /nfs/dbraw/zinc/37/52/94/230375294.db2.gz GASMADCASSLEJJ-UHFFFAOYSA-N 0 0 273.723 3.259 50 30 CGEARN Cn1cc(-c2ccc(C3(C#N)CCCC3)cc2)cn1 ZINC000426623074 230424782 /nfs/dbraw/zinc/42/47/82/230424782.db2.gz SPLFJUONBDKBLX-UHFFFAOYSA-N 0 0 251.333 3.422 50 30 CGEARN C=CCNC(=O)c1c(C)onc1-c1c(F)cccc1Cl ZINC000002571239 169811113 /nfs/dbraw/zinc/81/11/13/169811113.db2.gz WMHFXWBVRXSMRI-UHFFFAOYSA-N 0 0 294.713 3.358 50 30 CGEARN F[C@@H]([C@H](F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095713543 185018900 /nfs/dbraw/zinc/01/89/00/185018900.db2.gz RIQRGMUSBYGDBL-LWMBPPNESA-N 0 0 252.051 3.423 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1cccc(OC(F)F)c1 ZINC000095942611 185037216 /nfs/dbraw/zinc/03/72/16/185037216.db2.gz YSXLNNAOTPDVKO-VIFPVBQESA-N 0 0 283.278 3.102 50 30 CGEARN C=CCCO[C@@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2 ZINC000095944389 185037457 /nfs/dbraw/zinc/03/74/57/185037457.db2.gz JHWYMIJJBQUJLC-JTQLQIEISA-N 0 0 295.766 3.195 50 30 CGEARN C[C@@H](c1ccncc1)N(C)Cc1ccc(C#N)cc1F ZINC000095977277 185052089 /nfs/dbraw/zinc/05/20/89/185052089.db2.gz MGVCSQUTBDEOOY-LBPRGKRZSA-N 0 0 269.323 3.285 50 30 CGEARN N#Cc1ccc(NC(=O)/C=C\c2cccs2)cc1C#N ZINC000096035145 185069444 /nfs/dbraw/zinc/06/94/44/185069444.db2.gz WHAHNPDZOKFGRM-WAYWQWQTSA-N 0 0 279.324 3.143 50 30 CGEARN C=CCN(C(=O)c1cccnc1SC)C1CCCC1 ZINC000096998907 185150098 /nfs/dbraw/zinc/15/00/98/185150098.db2.gz FJALVOBAIZMOHL-UHFFFAOYSA-N 0 0 276.405 3.374 50 30 CGEARN N#C[C@H]1CC[C@@H](OC(=O)c2cccc3ncccc32)C1 ZINC000097034354 185157694 /nfs/dbraw/zinc/15/76/94/185157694.db2.gz YZGAAZZREQZWMC-NWDGAFQWSA-N 0 0 266.300 3.084 50 30 CGEARN N#CC(C#N)c1nc(-c2ccccc2)nnc1-c1ccccc1 ZINC000000978270 344855810 /nfs/dbraw/zinc/85/58/10/344855810.db2.gz WIIQWMHDSNQUJV-UHFFFAOYSA-N 0 0 297.321 3.336 50 30 CGEARN CC(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@H]2C#N)cc1 ZINC000097084205 185525188 /nfs/dbraw/zinc/52/51/88/185525188.db2.gz IZXJTELNTOZNCQ-LSDHHAIUSA-N 0 0 271.316 3.128 50 30 CGEARN C=C(Cl)C[S@@](=O)Cc1csc(C(C)C)n1 ZINC000072230586 345406864 /nfs/dbraw/zinc/40/68/64/345406864.db2.gz NHBXZYHLWSXZEB-HNNXBMFYSA-N 0 0 263.815 3.268 50 30 CGEARN N#Cc1ccc(C(=O)Nc2cc(F)c(F)cc2Cl)nc1 ZINC000075091894 345494697 /nfs/dbraw/zinc/49/46/97/345494697.db2.gz YMDJDCOUFASWFB-UHFFFAOYSA-N 0 0 293.660 3.137 50 30 CGEARN CC(C)[C@H](CNC(=O)C1(C#N)CC(C)C1)Nc1ccccc1 ZINC000079100714 345631379 /nfs/dbraw/zinc/63/13/79/345631379.db2.gz WFANHRAKBJITCT-HQVVEAJESA-N 0 0 299.418 3.179 50 30 CGEARN CCOC(=O)Nc1ccc(NC2CCC2)cc1C#N ZINC000097371151 345907689 /nfs/dbraw/zinc/90/76/89/345907689.db2.gz KTOXQTVIMZQAAJ-UHFFFAOYSA-N 0 0 259.309 3.091 50 30 CGEARN CC(=O)C1=C(NCc2ccccc2)CC(C)(C)CC1=O ZINC000100877533 345912372 /nfs/dbraw/zinc/91/23/72/345912372.db2.gz JRJHLRPFNDNSFS-UHFFFAOYSA-N 0 0 271.360 3.008 50 30 CGEARN N#C[C@@H]1CC[C@@H](OC(=O)Cc2cccc(C(F)F)c2)C1 ZINC000170618347 346195680 /nfs/dbraw/zinc/19/56/80/346195680.db2.gz OLZVTQBUOYQQLX-DGCLKSJQSA-N 0 0 279.286 3.402 50 30 CGEARN CC(=O)Nc1ccc(C)c(C(=O)OCC(C)(C)CC#N)c1 ZINC000195572007 346274072 /nfs/dbraw/zinc/27/40/72/346274072.db2.gz AAZBNULOPDNEJF-UHFFFAOYSA-N 0 0 288.347 3.050 50 30 CGEARN C=C(C)CNC(=O)N[C@H](C)c1cnn(-c2ccccc2)c1C ZINC000195570739 346274226 /nfs/dbraw/zinc/27/42/26/346274226.db2.gz PZOYPJQRMLNJBL-CYBMUJFWSA-N 0 0 298.390 3.117 50 30 CGEARN C=C(Br)Cc1ccc(OC(C)=O)cc1 ZINC000085650718 179110335 /nfs/dbraw/zinc/11/03/35/179110335.db2.gz JOLGAUZYGHOPNC-UHFFFAOYSA-N 0 0 255.111 3.063 50 30 CGEARN CN(C)N=C/C=C1\CC/C(=C\c2ccc(F)cc2)C1=O ZINC000606347671 348176649 /nfs/dbraw/zinc/17/66/49/348176649.db2.gz DCUADJXTCOGBMN-PWUDPLLRSA-N 0 0 272.323 3.046 50 30 CGEARN CC(C)(C)c1ncc(C=CC(=O)c2c[nH]cn2)s1 ZINC000606445522 348184899 /nfs/dbraw/zinc/18/48/99/348184899.db2.gz PAJJHHUTPFDKSS-PLNGDYQASA-N 0 0 261.350 3.060 50 30 CGEARN C=C(C)CNC(=O)Nc1cc2c(cc1Cl)OCCCO2 ZINC000156299154 188254185 /nfs/dbraw/zinc/25/41/85/188254185.db2.gz CICLPSCEZNASED-UHFFFAOYSA-N 0 0 296.754 3.199 50 30 CGEARN C=C(C)CNC(=O)Nc1ccc(Oc2nccc(C)n2)cc1 ZINC000157566338 188325067 /nfs/dbraw/zinc/32/50/67/188325067.db2.gz PHZUGNQGCDELLC-UHFFFAOYSA-N 0 0 298.346 3.275 50 30 CGEARN N#C[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 ZINC000079828826 283055993 /nfs/dbraw/zinc/05/59/93/283055993.db2.gz QSDZLGFLIKAYPV-JTQLQIEISA-N 0 0 252.720 3.215 50 30 CGEARN N#Cc1c(N)n(C2CCCC2)c2nc3ccccc3nc12 ZINC000000143592 283077470 /nfs/dbraw/zinc/07/74/70/283077470.db2.gz LNAYOBFHPKEKKV-UHFFFAOYSA-N 0 0 277.331 3.153 50 30 CGEARN N#Cc1cnc2ccccc2c1N1CCCCCC1 ZINC000036913156 283242303 /nfs/dbraw/zinc/24/23/03/283242303.db2.gz WVVAEONBSABRDN-UHFFFAOYSA-N 0 0 251.333 3.487 50 30 CGEARN COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 ZINC000000198395 368314282 /nfs/dbraw/zinc/31/42/82/368314282.db2.gz BYJKSFBUNCJUOY-UHFFFAOYSA-N 0 0 253.305 3.322 50 30 CGEARN COc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000000244034 368324709 /nfs/dbraw/zinc/32/47/09/368324709.db2.gz MMDCNYUHIUDGDU-UHFFFAOYSA-N 0 0 298.367 3.369 50 30 CGEARN Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1 ZINC000000232128 368320445 /nfs/dbraw/zinc/32/04/45/368320445.db2.gz XKSRUXMJHGMEKR-XDJHFCHBSA-N 0 0 279.387 3.151 50 30 CGEARN CC(=O)c1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1 ZINC000000233153 368320746 /nfs/dbraw/zinc/32/07/46/368320746.db2.gz WSVYZNOFFBPXCI-UHFFFAOYSA-N 0 0 282.255 3.461 50 30 CGEARN CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1 ZINC000000038932 368274088 /nfs/dbraw/zinc/27/40/88/368274088.db2.gz MCPAZAGPIZZMIK-CPNJWEJPSA-N 0 0 297.402 3.194 50 30 CGEARN C(=N/Cc1ccco1)\c1ccc(OC2CSC2)cc1 ZINC000000048220 368277389 /nfs/dbraw/zinc/27/73/89/368277389.db2.gz JVAQNZCKTIAMQL-LZYBPNLTSA-N 0 0 273.357 3.393 50 30 CGEARN CCOc1cccc(/C=N/c2nnc(SC)s2)c1O ZINC000000104661 368291127 /nfs/dbraw/zinc/29/11/27/368291127.db2.gz SLXRBIJOJVHOKU-NTUHNPAUSA-N 0 0 295.389 3.115 50 30 CGEARN COc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1 ZINC000000120292 368294435 /nfs/dbraw/zinc/29/44/35/368294435.db2.gz BFKZUEKKOGPJOJ-UHFFFAOYSA-N 0 0 270.244 3.267 50 30 CGEARN CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1 ZINC000000444775 368368007 /nfs/dbraw/zinc/36/80/07/368368007.db2.gz GTRBFHRPOBZAKJ-UHFFFAOYSA-N 0 0 297.329 3.200 50 30 CGEARN N#C[C@@]1(c2ccccc2)CCCN1C(=O)c1ccccc1 ZINC000000285997 368332930 /nfs/dbraw/zinc/33/29/30/368332930.db2.gz WDHQOSCHHDJELK-GOSISDBHSA-N 0 0 276.339 3.342 50 30 CGEARN COC1=C(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000000296330 368334366 /nfs/dbraw/zinc/33/43/66/368334366.db2.gz IUVQZJLHOTZWBW-UHFFFAOYSA-N 0 0 264.280 3.123 50 30 CGEARN C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc21 ZINC000000295968 368334829 /nfs/dbraw/zinc/33/48/29/368334829.db2.gz ILORJAMVXUFWIF-UHFFFAOYSA-N 0 0 285.343 3.004 50 30 CGEARN CCOc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1 ZINC000000467483 368372760 /nfs/dbraw/zinc/37/27/60/368372760.db2.gz WXNKVECHASMCKG-UHFFFAOYSA-N 0 0 283.331 3.212 50 30 CGEARN O=C1C[C@H]2c3ccccc3CCN2C2=C1CCCC2 ZINC000000399087 368358239 /nfs/dbraw/zinc/35/82/39/368358239.db2.gz DQGJCVQOGLJWMY-INIZCTEOSA-N 0 0 253.345 3.387 50 30 biogenic CGEARN C=C(Cl)COc1ccc2c(CC)cc(=O)oc2c1 ZINC000000858909 368395800 /nfs/dbraw/zinc/39/58/00/368395800.db2.gz RBIZIAHLJHPDRS-UHFFFAOYSA-N 0 0 264.708 3.487 50 30 CGEARN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C#N)cc1 ZINC000000472287 368373973 /nfs/dbraw/zinc/37/39/73/368373973.db2.gz CNWFPQLRBSSNBG-MRXNPFEDSA-N 0 0 280.327 3.354 50 30 CGEARN Cc1cccc(C)c1OCC(=O)Nc1cccc(C#N)c1 ZINC000000516392 368383080 /nfs/dbraw/zinc/38/30/80/368383080.db2.gz UDQZMIRIQXUASF-UHFFFAOYSA-N 0 0 280.327 3.193 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccsc1 ZINC000001422982 368412618 /nfs/dbraw/zinc/41/26/18/368412618.db2.gz NBXDBRKEEFBECV-JTQLQIEISA-N 0 0 276.357 3.422 50 30 CGEARN CC(=O)Nc1n[nH]c(SCc2ccccc2Cl)n1 ZINC000001255752 368405689 /nfs/dbraw/zinc/40/56/89/368405689.db2.gz FUVFHEBORARLHT-UHFFFAOYSA-N 0 0 282.756 3.358 50 30 CGEARN CCOC(=O)CCCCCC(=O)c1cccc(C#N)c1 ZINC000002243648 368449762 /nfs/dbraw/zinc/44/97/62/368449762.db2.gz MBKODCQQTWEPFR-UHFFFAOYSA-N 0 0 273.332 3.255 50 30 CGEARN N#Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1 ZINC000002663012 368472747 /nfs/dbraw/zinc/47/27/47/368472747.db2.gz NQIMGFNSBFZFHZ-UHFFFAOYSA-N 0 0 275.311 3.221 50 30 CGEARN C=CCOc1cc2c(C)cc(=O)oc2cc1Cl ZINC000002491804 368457353 /nfs/dbraw/zinc/45/73/53/368457353.db2.gz BVWOLYVVSUTTNY-UHFFFAOYSA-N 0 0 250.681 3.320 50 30 CGEARN CC1(C)COC(CCCC(=O)c2ccc(C#N)cc2)OC1 ZINC000002518137 368460036 /nfs/dbraw/zinc/46/00/36/368460036.db2.gz CDTSOEKCKVCGCS-UHFFFAOYSA-N 0 0 287.359 3.310 50 30 CGEARN C=CCNC(=O)[C@H](C)Sc1ccc(Cl)cc1 ZINC000002960913 368486313 /nfs/dbraw/zinc/48/63/13/368486313.db2.gz QRQFDMMEFXCGLI-VIFPVBQESA-N 0 0 255.770 3.123 50 30 CGEARN COc1ccc(-c2ccc(C#N)c(OC(C)C)n2)cc1 ZINC000003128459 368492358 /nfs/dbraw/zinc/49/23/58/368492358.db2.gz IBWKXEYBURUWQU-UHFFFAOYSA-N 0 0 268.316 3.416 50 30 CGEARN N#Cc1cccc(NC(=S)NC2CCCCC2)c1 ZINC000003231856 368497211 /nfs/dbraw/zinc/49/72/11/368497211.db2.gz CWIPFYOBQNVHGN-UHFFFAOYSA-N 0 0 259.378 3.177 50 30 CGEARN Cc1ccccc1CN=Nc1nc2ccccc2[nH]1 ZINC000003902920 368523383 /nfs/dbraw/zinc/52/33/83/368523383.db2.gz XXFBWOQEDTYGCU-MHWRWJLKSA-N 0 0 250.305 3.317 50 30 CGEARN COc1ccc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c1 ZINC000003894487 368523799 /nfs/dbraw/zinc/52/37/99/368523799.db2.gz DOFDZBCBFGDCTC-OQLLNIDSSA-N 0 0 272.260 3.060 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccccc2O)cc1OC ZINC000004027297 368527185 /nfs/dbraw/zinc/52/71/85/368527185.db2.gz HRNFCBLCRKYODN-VQHVLOKHSA-N 0 0 284.311 3.306 50 30 biogenic CGEARN COc1ccc(CCNc2snc(Cl)c2C#N)cc1 ZINC000004109937 368530931 /nfs/dbraw/zinc/53/09/31/368530931.db2.gz VJLKLUFJTOIHPD-UHFFFAOYSA-N 0 0 293.779 3.331 50 30 CGEARN Cc1csc(SCC(=O)Nc2ccccc2C#N)n1 ZINC000003413830 368505885 /nfs/dbraw/zinc/50/58/85/368505885.db2.gz DQLSTNNJJJQNJT-UHFFFAOYSA-N 0 0 289.385 3.054 50 30 CGEARN N#Cc1ccccc1OCC(=O)NC1CCCCCCC1 ZINC000003445492 368507651 /nfs/dbraw/zinc/50/76/51/368507651.db2.gz FVCYOAFIQKMZKU-UHFFFAOYSA-N 0 0 286.375 3.166 50 30 CGEARN C=CCn1c(SCC#N)nnc1-c1ccc(Cl)cc1 ZINC000003534020 368511565 /nfs/dbraw/zinc/51/15/65/368511565.db2.gz OUXDTICEXTZPLM-UHFFFAOYSA-N 0 0 290.779 3.400 50 30 CGEARN COc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000004149543 368534029 /nfs/dbraw/zinc/53/40/29/368534029.db2.gz NYOYSHYLTFCUGO-MHWRWJLKSA-N 0 0 266.304 3.018 50 30 CGEARN CC[C@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@@H]12 ZINC000004654081 368554544 /nfs/dbraw/zinc/55/45/44/368554544.db2.gz SZYRLEUXZRXBLL-NEPJUHHUSA-N 0 0 275.392 3.093 50 30 CGEARN CN(C)/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000004685353 368556537 /nfs/dbraw/zinc/55/65/37/368556537.db2.gz MEZMBHOPFJVHNP-SFQUDFHCSA-N 0 0 254.333 3.161 50 30 CGEARN Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004912441 368560042 /nfs/dbraw/zinc/56/00/42/368560042.db2.gz ZQELYAZHXWEOGQ-ZDUSSCGKSA-N 0 0 283.371 3.242 50 30 CGEARN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccs1 ZINC000004320950 368543562 /nfs/dbraw/zinc/54/35/62/368543562.db2.gz CCGHAPHMHOWYSV-VBKFSLOCSA-N 0 0 289.356 3.372 50 30 CGEARN N#Cc1c(Cl)nsc1N=NCc1ccccc1 ZINC000004320781 368543693 /nfs/dbraw/zinc/54/36/93/368543693.db2.gz NFTJRSAYSYEXQP-VGOFMYFVSA-N 0 0 262.725 3.114 50 30 CGEARN O=C1C=CC(=NNc2ccccc2Cl)c2cccnc21 ZINC000004548087 368550440 /nfs/dbraw/zinc/55/04/40/368550440.db2.gz NDAKHCKWOKJODF-PDGQHHTCSA-N 0 0 283.718 3.304 50 30 CGEARN CC(N=Nc1ncnc2ccccc21)c1ccc(O)cc1 ZINC000012341856 368607603 /nfs/dbraw/zinc/60/76/03/368607603.db2.gz VRSAHEUPFZRDQR-YBFXNURJSA-N 0 0 278.315 3.172 50 30 CGEARN C=C(C)CNC(=O)c1ccc2oc(CCCC)nc2c1 ZINC000012701900 368623726 /nfs/dbraw/zinc/62/37/26/368623726.db2.gz SHUASTZWZYMODG-UHFFFAOYSA-N 0 0 272.348 3.476 50 30 CGEARN N#Cc1ccc(NCC2(c3ccccc3)CCC2)nc1 ZINC000012805373 368628508 /nfs/dbraw/zinc/62/85/08/368628508.db2.gz MUXMGPDLQYBKAR-UHFFFAOYSA-N 0 0 263.344 3.487 50 30 CGEARN O=[N+]([O-])c1cc(ON=C2CCCCC2)cc([N+](=O)[O-])c1 ZINC000012846551 368629799 /nfs/dbraw/zinc/62/97/99/368629799.db2.gz OJFUMIWKMIKWSD-UHFFFAOYSA-N 0 0 279.252 3.202 50 30 CGEARN Cc1ccccc1CN(C)C(=O)c1cccc(C#N)c1 ZINC000012987915 368639494 /nfs/dbraw/zinc/63/94/94/368639494.db2.gz AKOWFGPQMFQCCK-UHFFFAOYSA-N 0 0 264.328 3.139 50 30 CGEARN Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1 ZINC000013111889 368642724 /nfs/dbraw/zinc/64/27/24/368642724.db2.gz SBSNFTNBYLAUII-MHWRWJLKSA-N 0 0 255.273 3.022 50 30 CGEARN C/C(=C\C(=O)C(F)(F)F)N1CCc2ccccc2C1 ZINC000013150334 368644920 /nfs/dbraw/zinc/64/49/20/368644920.db2.gz GGQBMMYXCHMPDO-CSKARUKUSA-N 0 0 269.266 3.080 50 30 CGEARN C#CCN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O ZINC000013513391 368656279 /nfs/dbraw/zinc/65/62/79/368656279.db2.gz IJKLSHQUDALOKZ-SOFGYWHQSA-N 0 0 283.761 3.071 50 30 CGEARN C=CCCC(=O)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1 ZINC000015063660 368690092 /nfs/dbraw/zinc/69/00/92/368690092.db2.gz ABQMSZXIBVQAAQ-ZDUSSCGKSA-N 0 0 294.345 3.334 50 30 CGEARN C=CCNC(=O)Cc1coc2c1c(C)cc(C)c2C ZINC000016607404 368716811 /nfs/dbraw/zinc/71/68/11/368716811.db2.gz NFWAESJQHJZVRA-UHFFFAOYSA-N 0 0 257.333 3.203 50 30 CGEARN COc1ccccc1Oc1ccc(C#N)cc1[N+](=O)[O-] ZINC000018054662 368737666 /nfs/dbraw/zinc/73/76/66/368737666.db2.gz QWSTWMPLFTVXNR-UHFFFAOYSA-N 0 0 270.244 3.267 50 30 CGEARN C[C@@H]1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1 ZINC000018118636 368738837 /nfs/dbraw/zinc/73/88/37/368738837.db2.gz OHYPINZNCXMQFI-XTTRTJGBSA-N 0 0 299.399 3.117 50 30 CGEARN Fc1ccccc1COc1ccc(C=Nc2nc[nH]n2)cc1 ZINC000018116360 368739412 /nfs/dbraw/zinc/73/94/12/368739412.db2.gz WVUONMQGLPCRFZ-GIJQJNRQSA-N 0 0 296.305 3.273 50 30 CGEARN O/N=C(/Nc1cccc(C(F)(F)F)c1)c1cccnc1 ZINC000018182168 368741920 /nfs/dbraw/zinc/74/19/20/368741920.db2.gz KSGYHRBRJBBIDE-UHFFFAOYSA-N 0 0 281.237 3.348 50 30 CGEARN COc1cc(/C=N/O)ccc1OCc1ccccc1 ZINC000018251322 368742311 /nfs/dbraw/zinc/74/23/11/368742311.db2.gz PPLVIICZBZGSPO-MHWRWJLKSA-N 0 0 257.289 3.082 50 30 CGEARN CCOc1ccc(/C=N/C[C@@H](O)c2ccccc2)cc1 ZINC000017837544 368735193 /nfs/dbraw/zinc/73/51/93/368735193.db2.gz ZXVQWFPLZLWDBX-YPOUMIDOSA-N 0 0 269.344 3.238 50 30 biogenic CGEARN N#CCC(=O)c1c[nH]c2ccc(Br)cc21 ZINC000019735935 368761722 /nfs/dbraw/zinc/76/17/22/368761722.db2.gz JNOHABODURGTQE-UHFFFAOYSA-N 0 0 263.094 3.027 50 30 CGEARN COc1cc(C#N)cc(Cl)c1OCc1c(C)noc1C ZINC000023303792 368819886 /nfs/dbraw/zinc/81/98/86/368819886.db2.gz WUIRNMWJQNRYLQ-UHFFFAOYSA-N 0 0 292.722 3.404 50 30 CGEARN CCOc1ccc(Oc2nnc(C)c(C)c2C#N)cc1 ZINC000024053001 368828119 /nfs/dbraw/zinc/82/81/19/368828119.db2.gz BWSFGAWIHMRFBK-UHFFFAOYSA-N 0 0 269.304 3.156 50 30 CGEARN N#Cc1ccc(Sc2n[nH]c(CCC3CCCC3)n2)nc1 ZINC000024969491 368837753 /nfs/dbraw/zinc/83/77/53/368837753.db2.gz AYKNSXVXWDVDSV-UHFFFAOYSA-N 0 0 299.403 3.345 50 30 CGEARN Cc1noc([C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)n1 ZINC000024990474 368838639 /nfs/dbraw/zinc/83/86/39/368838639.db2.gz ODKYZDODYOSVET-SNVBAGLBSA-N 0 0 288.376 3.423 50 30 CGEARN C[C@H](C#N)OC(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000025077744 368840891 /nfs/dbraw/zinc/84/08/91/368840891.db2.gz JVMOZOKUZNWSHD-GFCCVEGCSA-N 0 0 299.301 3.474 50 30 CGEARN Cc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)cc1 ZINC000028873027 368890377 /nfs/dbraw/zinc/89/03/77/368890377.db2.gz UVFDWMYIBBZMKY-NSHDSACASA-N 0 0 285.372 3.367 50 30 CGEARN N#Cc1cccc(NCc2ccc(-n3cccn3)cc2)c1 ZINC000025603463 368851074 /nfs/dbraw/zinc/85/10/74/368851074.db2.gz KCDVLJYIOCSBNE-UHFFFAOYSA-N 0 0 274.327 3.356 50 30 CGEARN C=CCSc1ccccc1NC(=O)c1cnccn1 ZINC000025733982 368852369 /nfs/dbraw/zinc/85/23/69/368852369.db2.gz FMHVPVGFNAHTQO-UHFFFAOYSA-N 0 0 271.345 3.007 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccncc2)cc1 ZINC000032779447 368945859 /nfs/dbraw/zinc/94/58/59/368945859.db2.gz QLPGWEBTBAHTBQ-MRXNPFEDSA-N 0 0 292.342 3.322 50 30 CGEARN C=CCN(CC=C)c1ccc(Br)cc1N ZINC000042783245 369232484 /nfs/dbraw/zinc/23/24/84/369232484.db2.gz VXPGJAPXBAQENG-UHFFFAOYSA-N 0 0 267.170 3.210 50 30 CGEARN COCc1ccccc1NCc1ccccc1C#N ZINC000048442747 369351014 /nfs/dbraw/zinc/35/10/14/369351014.db2.gz QAYRCJYXHVEZIM-UHFFFAOYSA-N 0 0 252.317 3.317 50 30 CGEARN CN(C[C@@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000048950188 369375609 /nfs/dbraw/zinc/37/56/09/369375609.db2.gz AUPYDRVCMUIXFE-LBPRGKRZSA-N 0 0 284.281 3.192 50 30 CGEARN COc1ccc(C[C@H](C#N)C(=O)Nc2cccc(C)c2)cc1 ZINC000049896073 369421229 /nfs/dbraw/zinc/42/12/29/369421229.db2.gz YCGCZZDYAJIBHG-OAHLLOKOSA-N 0 0 294.354 3.325 50 30 CGEARN COc1cc(C(=O)/C=C/c2csnn2)ccc1SC ZINC000050234557 369433432 /nfs/dbraw/zinc/43/34/32/369433432.db2.gz XEOWLEMRAGILNQ-SNAWJCMRSA-N 0 0 292.385 3.165 50 30 CGEARN C=CCO[C@@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC ZINC000057994279 369551399 /nfs/dbraw/zinc/55/13/99/369551399.db2.gz GKEZZLMYPUWJIK-JTQLQIEISA-N 0 0 283.755 3.187 50 30 CGEARN C[C@@H](C#N)CN(C)C(=O)c1occc1-c1ccccc1 ZINC000058421207 369568279 /nfs/dbraw/zinc/56/82/79/369568279.db2.gz QQMZXLDMCGCXIV-LBPRGKRZSA-N 0 0 268.316 3.178 50 30 CGEARN N#CC1(C(=O)OCc2csc([N+](=O)[O-])c2)CCCCC1 ZINC000064204109 369651912 /nfs/dbraw/zinc/65/19/12/369651912.db2.gz DDNMGHGPLWJXKN-UHFFFAOYSA-N 0 0 294.332 3.174 50 30 CGEARN Cc1nc(C(C)C)sc1C(=O)NC1(C#N)CCCC1 ZINC000065405327 369674084 /nfs/dbraw/zinc/67/40/84/369674084.db2.gz YVZNYYUEXZUAJL-UHFFFAOYSA-N 0 0 277.393 3.141 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccsc2)cc1O ZINC000065594536 369683901 /nfs/dbraw/zinc/68/39/01/369683901.db2.gz OVYQJKVVIUJQFL-DUXPYHPUSA-N 0 0 260.314 3.358 50 30 CGEARN N#Cc1ccc(Nc2ccc(NC3CCOCC3)cc2)nc1 ZINC000069571290 369764514 /nfs/dbraw/zinc/76/45/14/369764514.db2.gz CMVWUTIVJWJEQE-UHFFFAOYSA-N 0 0 294.358 3.288 50 30 CGEARN Cc1ccc(C(=O)N(CCC#N)CC2CC2)c(C)c1 ZINC000069703327 369767514 /nfs/dbraw/zinc/76/75/14/369767514.db2.gz JXFQPMPBROIUSQ-UHFFFAOYSA-N 0 0 256.349 3.069 50 30 CGEARN CC(C)(O)CCc1ccc(CN2CCC[C@@H](C#N)C2)cc1 ZINC000072410030 369817196 /nfs/dbraw/zinc/81/71/96/369817196.db2.gz JICCCJHZQYINFZ-KRWDZBQOSA-N 0 0 286.419 3.126 50 30 CGEARN Cc1ccc(N(CCC#N)C(=O)CCc2ccncc2)cc1 ZINC000069869676 369774015 /nfs/dbraw/zinc/77/40/15/369774015.db2.gz UHCXSAKSUDKBQX-UHFFFAOYSA-N 0 0 293.370 3.270 50 30 CGEARN CCSCC[C@H](C)NC(=O)C1(C#N)CCCCC1 ZINC000076068437 369929312 /nfs/dbraw/zinc/92/93/12/369929312.db2.gz OVGMIGLWBBKMBP-LBPRGKRZSA-N 0 0 268.426 3.108 50 30 CGEARN COc1cc(C(C)=O)ccc1OCCC(C)(C)C#N ZINC000087592215 370028620 /nfs/dbraw/zinc/02/86/20/370028620.db2.gz FTSGZIKNUZHECB-UHFFFAOYSA-N 0 0 261.321 3.216 50 30 CGEARN C=CCNC(=O)c1ccc(N[C@@H](C)c2ccc(C)o2)nc1 ZINC000089652451 370045077 /nfs/dbraw/zinc/04/50/77/370045077.db2.gz PPMZDWNEAFWDJI-LBPRGKRZSA-N 0 0 285.347 3.072 50 30 CGEARN N#CCCN(Cc1c(F)cccc1F)CC1CC1 ZINC000093091587 370107896 /nfs/dbraw/zinc/10/78/96/370107896.db2.gz NQQNXBSTKJTHMM-UHFFFAOYSA-N 0 0 250.292 3.090 50 30 CGEARN CCC(C)(C)NC(=O)N[C@@H](C)c1cccc(C#N)c1 ZINC000089942014 370052300 /nfs/dbraw/zinc/05/23/00/370052300.db2.gz OUKMMKJUHUXYMQ-NSHDSACASA-N 0 0 259.353 3.107 50 30 CGEARN Cc1nn(C)c2ncc(N[C@@H](C)c3ccc(C#N)cc3)cc12 ZINC000095350766 370177849 /nfs/dbraw/zinc/17/78/49/370177849.db2.gz CGVMRCOITKAECT-NSHDSACASA-N 0 0 291.358 3.322 50 30 CGEARN Cc1ocnc1CNc1ccc(Br)cc1C#N ZINC000097083960 370223181 /nfs/dbraw/zinc/22/31/81/370223181.db2.gz UOBNPOKSYHEHIF-UHFFFAOYSA-N 0 0 292.136 3.229 50 30 CGEARN N#Cc1ccc(C(F)(F)F)c(NC[C@H]2CCOC2)c1 ZINC000097096762 370224781 /nfs/dbraw/zinc/22/47/81/370224781.db2.gz AVFKXPKUXRXNAQ-SNVBAGLBSA-N 0 0 270.254 3.025 50 30 CGEARN CC(C)CNc1cccc(Br)c1C#N ZINC000095495722 370199562 /nfs/dbraw/zinc/19/95/62/370199562.db2.gz GBZNNRVZPNOWMI-UHFFFAOYSA-N 0 0 253.143 3.389 50 30 CGEARN C=CCCC(=O)Nc1ccc(N2CCC(OC)CC2)cc1 ZINC000096122385 370204107 /nfs/dbraw/zinc/20/41/07/370204107.db2.gz GFUROMOCWIEKRB-UHFFFAOYSA-N 0 0 288.391 3.207 50 30 CGEARN C/C(=N/O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2 ZINC000100067383 370271371 /nfs/dbraw/zinc/27/13/71/370271371.db2.gz OPFDEZJYHWKNJL-WQRHYEAKSA-N 0 0 296.326 3.134 50 30 CGEARN CCCCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC ZINC000100292103 370275766 /nfs/dbraw/zinc/27/57/66/370275766.db2.gz ZJLHQWGPVWXKME-OCCSQVGLSA-N 0 0 252.354 3.281 50 30 CGEARN CC[C@]1(C)C[C@H](/N=C/c2ccc(OC)cc2)CCO1 ZINC000100742882 370282333 /nfs/dbraw/zinc/28/23/33/370282333.db2.gz BWYGSTNCTVKTOA-IIFMFPPTSA-N 0 0 261.365 3.462 50 30 biogenic CGEARN CCCCCCCCc1c(O)nc2n(c1=O)CCCS2 ZINC000102865778 370313137 /nfs/dbraw/zinc/31/31/37/370313137.db2.gz LEEKSOHDDACDCB-UHFFFAOYSA-N 0 0 296.436 3.348 50 30 CGEARN C=CCn1c2ccccc2n(CCc2ccccc2)c1=N ZINC000112007438 370409120 /nfs/dbraw/zinc/40/91/20/370409120.db2.gz NNERDVZNNFQVKX-UHFFFAOYSA-N 0 0 277.371 3.351 50 30 CGEARN S=C(NCc1ccccc1)N/N=C/C=C/c1ccccc1 ZINC000006299006 541849527 /nfs/dbraw/zinc/84/95/27/541849527.db2.gz YJOKMLNEQKAOEC-CLHQEALVSA-N 0 0 295.411 3.350 50 30 CGEARN CC(C)N=Nc1nc2ccccc2nc1N=NC(C)C ZINC000004401944 541848531 /nfs/dbraw/zinc/84/85/31/541848531.db2.gz LUDZDIAGPOAOSJ-UHFFFAOYSA-N 0 0 270.340 3.245 50 30 CGEARN C=CCC(F)(F)C(=O)NCCc1cccc2cccnc21 ZINC000293083741 372296243 /nfs/dbraw/zinc/29/62/43/372296243.db2.gz NZUGQSSLZAQQAK-UHFFFAOYSA-N 0 0 290.313 3.105 50 30 CGEARN CCc1nc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cs1 ZINC000170604201 372641903 /nfs/dbraw/zinc/64/19/03/372641903.db2.gz JTUQMIDNCRTDNV-UHFFFAOYSA-N 0 0 288.332 3.097 50 30 CGEARN Fc1c(F)c(F)c(CC(F)(F)F)c(F)c1F ZINC000059321306 294732056 /nfs/dbraw/zinc/73/20/56/294732056.db2.gz AZSBRCDLVFIMRD-UHFFFAOYSA-N 0 0 250.088 3.487 50 30 CGEARN C[C@H](Nc1ccc2c(c1)OCC(=O)N2)c1cccc(C#N)c1 ZINC000190681119 375530236 /nfs/dbraw/zinc/53/02/36/375530236.db2.gz UTYLXGBGWREDQP-NSHDSACASA-N 0 0 293.326 3.062 50 30 CGEARN CC1(C)CCC[C@H]1Sc1nc(N)c(C#N)cc1C#N ZINC000225637833 376320374 /nfs/dbraw/zinc/32/03/74/376320374.db2.gz GJJZOGJWKQSRLZ-LLVKDONJSA-N 0 0 272.377 3.078 50 30 CGEARN Cc1ccc(NC=C2C(=O)CCCC2=O)cc1Cl ZINC000226756929 376371590 /nfs/dbraw/zinc/37/15/90/376371590.db2.gz DTCBJRSJPAVPTK-UHFFFAOYSA-N 0 0 263.724 3.266 50 30 CGEARN Cc1csc([C@@]2(C#N)Cc3ccccc3N3CCC[C@H]32)n1 ZINC000230031630 376481019 /nfs/dbraw/zinc/48/10/19/376481019.db2.gz ZOBLFKJMWZWKKU-DOTOQJQBSA-N 0 0 295.411 3.438 50 30 CGEARN N#CCN[C@@H]1CCC[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000241693838 376779116 /nfs/dbraw/zinc/77/91/16/376779116.db2.gz QIDBZDMQTZOFRF-CHWSQXEVSA-N 0 0 268.282 3.455 50 30 CGEARN N#CC1(c2ccccc2)CCN(Cc2cscn2)CC1 ZINC000244700920 376793541 /nfs/dbraw/zinc/79/35/41/376793541.db2.gz JWICOGDDBLNUIM-UHFFFAOYSA-N 0 0 283.400 3.200 50 30 CGEARN COc1ccc(C=NO)cc1OCc1ccccc1 ZINC000250440498 377560277 /nfs/dbraw/zinc/56/02/77/377560277.db2.gz JQROGBWOMGLWJX-UHFFFAOYSA-N 0 0 257.289 3.082 50 30 CGEARN COc1ccc(C(=O)C(C#N)=NNc2cccc(C)c2)cc1 ZINC000252603256 377640421 /nfs/dbraw/zinc/64/04/21/377640421.db2.gz FPLYYUZLPFABDZ-UHFFFAOYSA-N 0 0 293.326 3.178 50 30 CGEARN CC(=NOCC(=O)Nc1ccccc1C)c1cccs1 ZINC000252627648 377642947 /nfs/dbraw/zinc/64/29/47/377642947.db2.gz RYQUNVPRDUADLW-UHFFFAOYSA-N 0 0 288.372 3.436 50 30 CGEARN C=Cc1ccc(C(=O)N[C@@](C)(C#N)C(C)(C)C)cc1 ZINC000253416575 377691542 /nfs/dbraw/zinc/69/15/42/377691542.db2.gz TYQDDLODWWOVMI-INIZCTEOSA-N 0 0 256.349 3.388 50 30 CGEARN S=C(NN=C[C@@H]1CC=CCC1)NC1CCCCC1 ZINC000254845052 377715159 /nfs/dbraw/zinc/71/51/59/377715159.db2.gz GMZXRFAQHCDWKS-GFCCVEGCSA-N 0 0 265.426 3.125 50 30 CGEARN COC(=O)c1ccc(C=NN2[C@H](C)CCC[C@H]2C)cc1 ZINC000254483666 377707726 /nfs/dbraw/zinc/70/77/26/377707726.db2.gz MCDMYLGBNQDNHS-CHWSQXEVSA-N 0 0 274.364 3.070 50 30 CGEARN CN(C)C=Nc1nc2ccc3c(c2s1)CCCC3 ZINC000254516237 377709758 /nfs/dbraw/zinc/70/97/58/377709758.db2.gz AVOUJRWMHHYDNP-UHFFFAOYSA-N 0 0 259.378 3.397 50 30 CGEARN CC(=NOCc1cc(F)cc2cccnc21)c1cnn(C)c1 ZINC000255292415 377746110 /nfs/dbraw/zinc/74/61/10/377746110.db2.gz RQQSPKDSNVDEHO-UHFFFAOYSA-N 0 0 298.321 3.048 50 30 CGEARN O=C1CC[C@H](c2ccccc2)C(=O)C1=CNc1cccnc1 ZINC000100217365 284812314 /nfs/dbraw/zinc/81/23/14/284812314.db2.gz UOURICLXARIUSZ-WMJYUBJYSA-N 0 0 292.338 3.093 50 30 CGEARN COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 ZINC000000135166 169549154 /nfs/dbraw/zinc/54/91/54/169549154.db2.gz PDWOLASWSYRIBX-UHFFFAOYSA-N 0 0 283.331 3.212 50 30 CGEARN O=C1c2ccccc2OC/C1=C/c1ccccc1[N+](=O)[O-] ZINC000003333385 285024923 /nfs/dbraw/zinc/02/49/23/285024923.db2.gz ZYWKDZFDUPWFBV-XFXZXTDPSA-N 0 0 281.267 3.254 50 30 CGEARN C#CCC1(OC(=O)c2csc(C(C)C)n2)CCC1 ZINC000225855609 533000902 /nfs/dbraw/zinc/00/09/02/533000902.db2.gz SZOXOSUWSQYRDH-UHFFFAOYSA-N 0 0 263.362 3.369 50 30 CGEARN CC(C)CSCc1nnc(-c2cccc(C#N)c2)o1 ZINC000096424817 256759018 /nfs/dbraw/zinc/75/90/18/256759018.db2.gz JJKAROZVWQQXCU-UHFFFAOYSA-N 0 0 273.361 3.497 50 30 CGEARN S=C1N=NC(c2ccccc2)N1N=CC=Cc1ccco1 ZINC000252429479 256867211 /nfs/dbraw/zinc/86/72/11/256867211.db2.gz TZIKPOKMALALDY-UGMSAXTLSA-N 0 0 296.355 3.374 50 30 CGEARN C[S@](=O)c1ccc(CNc2ccc(F)cc2C#N)cc1 ZINC000080246782 177631328 /nfs/dbraw/zinc/63/13/28/177631328.db2.gz YZRKZURCXPKIIV-HXUWFJFHSA-N 0 0 288.347 3.047 50 30 CGEARN CCc1ccc(OCC(=O)Nc2ccccc2C#N)cc1 ZINC000000561747 169668673 /nfs/dbraw/zinc/66/86/73/169668673.db2.gz BWAHFGZPGRPZRC-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN Cc1sc(NC(=O)Cc2cccs2)c(C#N)c1C ZINC000001056395 169688350 /nfs/dbraw/zinc/68/83/50/169688350.db2.gz BDLMBJRMTONAFP-UHFFFAOYSA-N 0 0 276.386 3.479 50 30 CGEARN C/C(=N/NC(=S)NCc1ccccc1)c1ccccc1 ZINC000001462833 169708117 /nfs/dbraw/zinc/70/81/17/169708117.db2.gz NCVZOCOQNAWJGU-AQTBWJFISA-N 0 0 283.400 3.075 50 30 CGEARN COc1ccc(OC)c(NC(=O)Nc2ccc(C#N)cc2)c1 ZINC000000398246 391909061 /nfs/dbraw/zinc/90/90/61/391909061.db2.gz ZGNILLZQORFOSI-UHFFFAOYSA-N 0 0 297.314 3.219 50 30 CGEARN N#Cc1cc(Cl)c(N2CCCCCC2)cc1C#N ZINC000000482257 391911076 /nfs/dbraw/zinc/91/10/76/391911076.db2.gz USTHQNWOBJOZAS-UHFFFAOYSA-N 0 0 259.740 3.464 50 30 CGEARN N#Cc1cccc(C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)c1 ZINC000027867922 391952766 /nfs/dbraw/zinc/95/27/66/391952766.db2.gz MEZXRTJSQQINRB-CHWSQXEVSA-N 0 0 296.292 3.409 50 30 CGEARN C[C@H](CNC(=O)C1(C#N)CCCCC1)N(C)c1ccccc1 ZINC000057388223 392108238 /nfs/dbraw/zinc/10/82/38/392108238.db2.gz MEDQBOGRGJTGJB-OAHLLOKOSA-N 0 0 299.418 3.102 50 30 CGEARN C=CCN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCC1 ZINC000069492410 392173948 /nfs/dbraw/zinc/17/39/48/392173948.db2.gz NLCANAPPMZNGHQ-UHFFFAOYSA-N 0 0 299.418 3.253 50 30 CGEARN N#C[C@H](NC(=O)C1=Cc2ccccc2OC1)C1CCCCC1 ZINC000072313193 392205576 /nfs/dbraw/zinc/20/55/76/392205576.db2.gz BYCUAMQSMAJLQL-INIZCTEOSA-N 0 0 296.370 3.051 50 30 CGEARN C[C@H](CNC(=O)C1(C#N)CCCC1)c1ccsc1 ZINC000073372031 392213440 /nfs/dbraw/zinc/21/34/40/392213440.db2.gz QWVIITPNBRLFOR-LLVKDONJSA-N 0 0 262.378 3.052 50 30 CGEARN CC#CC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000241965587 131080194 /nfs/dbraw/zinc/08/01/94/131080194.db2.gz UUBMMRJQGLNSAG-MRXNPFEDSA-N 0 0 293.370 3.154 50 30 CGEARN CC(C)OCC[C@H]1CCCCN1c1ccc(C#N)cn1 ZINC000088736648 135056536 /nfs/dbraw/zinc/05/65/36/135056536.db2.gz IQARDBYURFJUAN-OAHLLOKOSA-N 0 0 273.380 3.127 50 30 CGEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)cc1 ZINC000017040813 292042057 /nfs/dbraw/zinc/04/20/57/292042057.db2.gz ARJMAOLDRCWVPI-ZROIWOOFSA-N 0 0 295.367 3.282 50 30 CGEARN Cc1ccc(C)c(/N=C2/c3ccccc3NC2=O)c1 ZINC000012446993 292083193 /nfs/dbraw/zinc/08/31/93/292083193.db2.gz GXXZJPUXJVSDOW-UHFFFAOYSA-N 0 0 250.301 3.376 50 30 CGEARN N#Cc1ccc(-c2nc(C3CCCCC3)no2)nc1 ZINC000109529472 397653708 /nfs/dbraw/zinc/65/37/08/397653708.db2.gz RLVOHVARJIRNLY-UHFFFAOYSA-N 0 0 254.293 3.051 50 30 CGEARN COc1cc(C#N)cc(Br)c1OC(C)C ZINC000000151911 286191714 /nfs/dbraw/zinc/19/17/14/286191714.db2.gz DNCFZWKSHFLLGT-UHFFFAOYSA-N 0 0 270.126 3.117 50 30 CGEARN COc1ccc(Br)cc1C1(C#N)CC1 ZINC000084589473 286270062 /nfs/dbraw/zinc/27/00/62/286270062.db2.gz SKGMEUYHZKVHIZ-UHFFFAOYSA-N 0 0 252.111 3.013 50 30 CGEARN Cc1ccc2c(c1)/C(=N/c1cccc(C)c1)C(=O)N2 ZINC000020095203 292306021 /nfs/dbraw/zinc/30/60/21/292306021.db2.gz REZCFPWLLGECPZ-UHFFFAOYSA-N 0 0 250.301 3.376 50 30 CGEARN CSC(SC)=C1C(=O)c2ccccc2C1=O ZINC000002582196 286645924 /nfs/dbraw/zinc/64/59/24/286645924.db2.gz QEOZFOOXMHVRBO-UHFFFAOYSA-N 0 0 250.344 3.003 50 30 CGEARN C[C@H]1CCc2c(sc3ncnc(SCC#N)c23)C1 ZINC000001778574 169756787 /nfs/dbraw/zinc/75/67/87/169756787.db2.gz IJQYNQUQWLKDAJ-QMMMGPOBSA-N 0 0 275.402 3.432 50 30 CGEARN COc1ccc(/C=N/c2cc(OC)ccc2OC)cc1 ZINC000002171621 169779344 /nfs/dbraw/zinc/77/93/44/169779344.db2.gz QGUUGOYYZBCCLH-GZTJUZNOSA-N 0 0 271.316 3.463 50 30 CGEARN C=CCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1 ZINC000002831661 169835933 /nfs/dbraw/zinc/83/59/33/169835933.db2.gz IDLVYJTWGAJKDO-UHFFFAOYSA-N 0 0 284.311 3.479 50 30 CGEARN CSc1ccc(NC(=O)c2cccc(C#N)c2)cc1C#N ZINC000003104733 169856456 /nfs/dbraw/zinc/85/64/56/169856456.db2.gz CGQXVNYEOSUBHA-UHFFFAOYSA-N 0 0 293.351 3.404 50 30 CGEARN O=[N+]([O-])c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)s1 ZINC000003161916 169863300 /nfs/dbraw/zinc/86/33/00/169863300.db2.gz JKDQKPQACACBBW-KPKJPENVSA-N 0 0 277.261 3.315 50 30 CGEARN N#Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1 ZINC000003494339 169891800 /nfs/dbraw/zinc/89/18/00/169891800.db2.gz YJEPUUSTBOWZML-UHFFFAOYSA-N 0 0 292.338 3.064 50 30 CGEARN CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004628635 169991444 /nfs/dbraw/zinc/99/14/44/169991444.db2.gz VXDKPGPHDUWUFJ-UHFFFAOYSA-N 0 0 262.378 3.483 50 30 CGEARN COc1ccccc1CN=Nc1ccccc1[N+](=O)[O-] ZINC000004729016 170007284 /nfs/dbraw/zinc/00/72/84/170007284.db2.gz KAGADRJJCLKSAF-GDNBJRDFSA-N 0 0 271.276 3.049 50 30 CGEARN C=CCOc1ccc(NC(=O)Cc2ccccc2)cc1 ZINC000004868112 170034143 /nfs/dbraw/zinc/03/41/43/170034143.db2.gz YFCZDOYNMQFPNW-UHFFFAOYSA-N 0 0 267.328 3.433 50 30 CGEARN N#CCSc1ncccc1-c1nc2ccccc2[nH]1 ZINC000004898775 170038128 /nfs/dbraw/zinc/03/81/28/170038128.db2.gz KOORCXYFQKCDQF-UHFFFAOYSA-N 0 0 266.329 3.241 50 30 CGEARN N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000004997530 170052200 /nfs/dbraw/zinc/05/22/00/170052200.db2.gz UTKDKEUAVBJBPC-UHFFFAOYSA-N 0 0 293.351 3.087 50 30 CGEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000005128078 170068924 /nfs/dbraw/zinc/06/89/24/170068924.db2.gz JNIDVNRNUMLNNN-NYYWCZLTSA-N 0 0 281.311 3.247 50 30 CGEARN CCNC(=S)N=NCc1c(Cl)cccc1Cl ZINC000005214005 170076619 /nfs/dbraw/zinc/07/66/19/170076619.db2.gz GHENJUXVBSVUSE-NSIKDUERSA-N 0 0 276.192 3.223 50 30 CGEARN C=CCN1C[C@@H](c2nc3ccccc3n2CC(C)C)CC1=O ZINC000005235739 170078369 /nfs/dbraw/zinc/07/83/69/170078369.db2.gz KSGOVRVVIOONMA-AWEZNQCLSA-N 0 0 297.402 3.194 50 30 CGEARN Cc1ccc(C(=O)OC/C(=N\O)c2ccccc2)cc1 ZINC000005277339 170082172 /nfs/dbraw/zinc/08/21/72/170082172.db2.gz UHTLEROXUBMMAD-BMRADRMJSA-N 0 0 269.300 3.030 50 30 CGEARN O=C1C=C(Nc2ccccc2Br)CCC1 ZINC000005338260 170087461 /nfs/dbraw/zinc/08/74/61/170087461.db2.gz FRCSXFPFMIQSLE-UHFFFAOYSA-N 0 0 266.138 3.498 50 30 CGEARN C/C=C/C=C/C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000005504795 170105570 /nfs/dbraw/zinc/10/55/70/170105570.db2.gz SRJGNCNSLPMSCH-CRBCFSCISA-N 0 0 258.346 3.179 50 30 CGEARN Cc1sc(NC(=O)Cc2ccccc2)c(C#N)c1C ZINC000005533469 170110081 /nfs/dbraw/zinc/11/00/81/170110081.db2.gz YYXCGMSSMYLPKS-UHFFFAOYSA-N 0 0 270.357 3.418 50 30 CGEARN COc1cc(NC2=NCCS2)c(Cl)cc1Cl ZINC000005701940 170130789 /nfs/dbraw/zinc/13/07/89/170130789.db2.gz YMDPWWUASPVOBV-UHFFFAOYSA-N 0 0 277.176 3.326 50 30 CGEARN N#CCOc1ccccc1/C=C1/C(=O)Nc2ccccc21 ZINC000005950577 170160943 /nfs/dbraw/zinc/16/09/43/170160943.db2.gz XBOCIMDFDHHLLA-SDNWHVSQSA-N 0 0 276.295 3.082 50 30 CGEARN Cc1nn(C)c(C)c1/C=C\C(=O)c1ccc(F)cc1 ZINC000006526104 170210545 /nfs/dbraw/zinc/21/05/45/170210545.db2.gz XQMNEPLLWIPYKC-HJWRWDBZSA-N 0 0 258.296 3.072 50 30 CGEARN N#Cc1ccc(Cn2c(=O)oc3cc(Cl)ccc32)cc1 ZINC000006590119 170216638 /nfs/dbraw/zinc/21/66/38/170216638.db2.gz VKPISWKVDNWCQV-UHFFFAOYSA-N 0 0 284.702 3.168 50 30 CGEARN CCOc1ccccc1C(=O)Nc1cccc(C#N)c1 ZINC000006697249 170226806 /nfs/dbraw/zinc/22/68/06/170226806.db2.gz DAUODLHYAKGLSY-UHFFFAOYSA-N 0 0 266.300 3.209 50 30 CGEARN Cn1c(CNc2cccc(F)c2C#N)nc2ccccc21 ZINC000007129029 170268072 /nfs/dbraw/zinc/26/80/72/170268072.db2.gz CMSUAQFWCBHLOC-UHFFFAOYSA-N 0 0 280.306 3.196 50 30 CGEARN Cc1ccc(F)c(NC(=O)COc2ccccc2C#N)c1 ZINC000007350724 170278949 /nfs/dbraw/zinc/27/89/49/170278949.db2.gz UWDRUWFSAGFSHD-UHFFFAOYSA-N 0 0 284.290 3.023 50 30 CGEARN C[C@@H](C#N)OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000007434213 170284824 /nfs/dbraw/zinc/28/48/24/170284824.db2.gz WPZBQURCCQWKTE-JTQLQIEISA-N 0 0 290.319 3.102 50 30 CGEARN C=C(C)CNC(=S)N(C)Cc1nc2ccccc2s1 ZINC000007970387 170310290 /nfs/dbraw/zinc/31/02/90/170310290.db2.gz ZRBRLIWZCHOGQF-UHFFFAOYSA-N 0 0 291.445 3.179 50 30 CGEARN Cc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)c(C)c1 ZINC000008097397 170319091 /nfs/dbraw/zinc/31/90/91/170319091.db2.gz KZPUBSVQFOHCOD-UHFFFAOYSA-N 0 0 278.355 3.447 50 30 CGEARN COc1cccc(/C=C/C(=O)c2cccc(O)c2)c1 ZINC000008322398 170331034 /nfs/dbraw/zinc/33/10/34/170331034.db2.gz OQTGMMAQPMLWCC-CMDGGOBGSA-N 0 0 254.285 3.297 50 30 CGEARN C#CCn1c2ccccc2nc1Cc1ccc(OC)cc1 ZINC000008657185 170344308 /nfs/dbraw/zinc/34/43/08/170344308.db2.gz FEYWVTURMUDUKN-UHFFFAOYSA-N 0 0 276.339 3.269 50 30 CGEARN C=CCN(CC=C)Cc1c(C)[nH]c2ccccc2c1=O ZINC000008700911 170346774 /nfs/dbraw/zinc/34/67/74/170346774.db2.gz PKMKEMIYJSQJSE-UHFFFAOYSA-N 0 0 268.360 3.423 50 30 biogenic CGEARN Cc1ccc(C)c(NC(=O)CNc2ccc(C#N)cc2)c1 ZINC000009154152 170364898 /nfs/dbraw/zinc/36/48/98/170364898.db2.gz NNVKJTRPENNMCB-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN Cc1sc2nc(SCCCC#N)n(C)c(=O)c2c1C ZINC000010025596 170395918 /nfs/dbraw/zinc/39/59/18/170395918.db2.gz FAFJQERMVZUPMZ-UHFFFAOYSA-N 0 0 293.417 3.008 50 30 CGEARN Cc1ccc(OCC(=O)Nc2sccc2C#N)c(C)c1 ZINC000010219536 170401014 /nfs/dbraw/zinc/40/10/14/170401014.db2.gz WZEWYHJURAHURQ-UHFFFAOYSA-N 0 0 286.356 3.254 50 30 CGEARN N#Cc1ccc(CSc2nnc3ccccn32)c(F)c1 ZINC000011317145 170417358 /nfs/dbraw/zinc/41/73/58/170417358.db2.gz IDBOAGOSNYCDQQ-UHFFFAOYSA-N 0 0 284.319 3.032 50 30 CGEARN CNc1oc(-c2ccc(COc3ccccc3)o2)nc1C#N ZINC000012418831 170487076 /nfs/dbraw/zinc/48/70/76/170487076.db2.gz XFOJJJPOQYYNNT-UHFFFAOYSA-N 0 0 295.298 3.427 50 30 CGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1cccc(F)c1 ZINC000013013273 170528400 /nfs/dbraw/zinc/52/84/00/170528400.db2.gz XFKMOSUGMXQMID-NSHDSACASA-N 0 0 285.274 3.070 50 30 CGEARN N#CCOc1nc(-c2ccccc2)c2c(c1C#N)CCC2 ZINC000013731383 170583497 /nfs/dbraw/zinc/58/34/97/170583497.db2.gz KXVRIVOMBGVTOZ-UHFFFAOYSA-N 0 0 275.311 3.011 50 30 CGEARN N#Cc1cccc(COc2ccc(N3CCCC3=O)cc2)c1 ZINC000014167054 170621331 /nfs/dbraw/zinc/62/13/31/170621331.db2.gz KPTDVIWTNPJHAK-UHFFFAOYSA-N 0 0 292.338 3.264 50 30 CGEARN Cc1noc(C(C)C)c1C(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000026120868 171472167 /nfs/dbraw/zinc/47/21/67/171472167.db2.gz PJAUSOFBBLOLRR-NSHDSACASA-N 0 0 297.358 3.469 50 30 CGEARN Cn1cc(C(=O)/C=C\c2cc(Br)cs2)cn1 ZINC000035679583 172350824 /nfs/dbraw/zinc/35/08/24/172350824.db2.gz FEESFXKPXSQVRW-IHWYPQMZSA-N 0 0 297.177 3.140 50 30 CGEARN Cc1ccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)c1 ZINC000039972094 174180253 /nfs/dbraw/zinc/18/02/53/174180253.db2.gz YWMDVXWYLXFXBY-RHSMWYFYSA-N 0 0 287.407 3.158 50 30 CGEARN COC(=O)N(C)c1ccc(OCc2ccccc2C#N)cc1 ZINC000054249923 175555999 /nfs/dbraw/zinc/55/59/99/175555999.db2.gz XCAIRRQQHDPFHY-UHFFFAOYSA-N 0 0 296.326 3.340 50 30 CGEARN N#CCC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1 ZINC000072226802 176343458 /nfs/dbraw/zinc/34/34/58/176343458.db2.gz NPSGTGPZKQTDPC-UHFFFAOYSA-N 0 0 262.618 3.211 50 30 CGEARN N#Cc1ccc(C(=O)NCc2ccc(F)cc2Cl)cc1 ZINC000072331614 176370186 /nfs/dbraw/zinc/37/01/86/176370186.db2.gz ZTLGARRIMPAZRH-UHFFFAOYSA-N 0 0 288.709 3.281 50 30 CGEARN C=CCSCC(=O)Nc1ccc(-c2csnn2)cc1 ZINC000048968030 416462924 /nfs/dbraw/zinc/46/29/24/416462924.db2.gz YHHJDIOHVAHGPV-UHFFFAOYSA-N 0 0 291.401 3.063 50 30 CGEARN N#CCc1ccc(Br)c(F)c1Br ZINC000263623788 416524231 /nfs/dbraw/zinc/52/42/31/416524231.db2.gz KSAKBDAMZHONEV-UHFFFAOYSA-N 0 0 292.933 3.417 50 30 CGEARN N#CCCN(Cc1ccco1)C(=S)Nc1ccccc1 ZINC000002843377 260010355 /nfs/dbraw/zinc/01/03/55/260010355.db2.gz HFBRSRRMHQEYFM-UHFFFAOYSA-N 0 0 285.372 3.392 50 30 CGEARN C=C(C)[C@@H]1Cc2nc(NC(=O)c3ccccc3)nc(C)c2C1 ZINC000000517983 275418723 /nfs/dbraw/zinc/41/87/23/275418723.db2.gz DVXIGDWGOQJSOW-AWEZNQCLSA-N 0 0 293.370 3.328 50 30 biogenic CGEARN CC(C)(C)OC(=O)N1CCCc2cc(C#N)ccc21 ZINC000096029234 275824694 /nfs/dbraw/zinc/82/46/94/275824694.db2.gz QHEJNYOOZFBYQT-UHFFFAOYSA-N 0 0 258.321 3.246 50 30 CGEARN CCCCC[C@@H]1C/C(=N/OC(C)=O)C=C(C)[C@H]1C(=O)OC ZINC000004713510 276228266 /nfs/dbraw/zinc/22/82/66/276228266.db2.gz BBBXFXOZTZNUFA-PYJPSCCVSA-N 0 0 295.379 3.241 50 30 CGEARN CC(C)c1nnc(NC(=O)[C@@H]2Oc3ccccc3[C@@H]2C)[nH]1 ZINC000096410105 278068399 /nfs/dbraw/zinc/06/83/99/278068399.db2.gz JGVDNIPCJUGVCD-JOYOIKCWSA-N 0 0 286.335 3.081 50 30 CGEARN CCCCC[C@H]1C/C(=N/OC(C)=O)C=C(C)[C@@H]1C(=O)OC ZINC000004713509 278677935 /nfs/dbraw/zinc/67/79/35/278677935.db2.gz BBBXFXOZTZNUFA-RFMWWOIGSA-N 0 0 295.379 3.241 50 30 CGEARN CCN(CCC#N)C(=O)[C@H](c1ccccc1)C(C)C ZINC000095979015 279173062 /nfs/dbraw/zinc/17/30/62/279173062.db2.gz MAMIMNTUYZZKSC-HNNXBMFYSA-N 0 0 258.365 3.188 50 30 CGEARN Cn1c2ccccc2c(C#N)c(-c2ccccc2)c1=O ZINC000000088287 279320293 /nfs/dbraw/zinc/32/02/93/279320293.db2.gz NGCPOOMWYXPOTN-UHFFFAOYSA-N 0 0 260.296 3.077 50 30 CGEARN N#Cc1cc(N2CC[C@@]3(CCOC3)C2)ccc1C(F)(F)F ZINC000097145089 279505912 /nfs/dbraw/zinc/50/59/12/279505912.db2.gz NXFLPVFPNNRVND-CQSZACIVSA-N 0 0 296.292 3.194 50 30 CGEARN N#Cc1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F ZINC000002782731 279546681 /nfs/dbraw/zinc/54/66/81/279546681.db2.gz LKJBKDCIUYQUID-NWDGAFQWSA-N 0 0 274.274 3.118 50 30 CGEARN O=C(Nc1nc[nH]n1)[C@@H](c1ccccc1)C1CCCC1 ZINC000018195146 279717032 /nfs/dbraw/zinc/71/70/32/279717032.db2.gz MFLSVYJDVJXFIM-ZDUSSCGKSA-N 0 0 270.336 3.367 50 30 CGEARN Cc1c(/C=C2\c3ccc(Cl)cc3NC2=O)cc(C#N)n1C ZINC000007785145 280197822 /nfs/dbraw/zinc/19/78/22/280197822.db2.gz NSMPRNWOHYYMAU-MKMNVTDBSA-N 0 0 297.745 3.351 50 30 CGEARN Cc1cc(C)c(C#N)c(N2CCc3sccc3C2)n1 ZINC000012939856 280380802 /nfs/dbraw/zinc/38/08/02/280380802.db2.gz IQYZBRXILYTEIP-UHFFFAOYSA-N 0 0 269.373 3.194 50 30 CGEARN CC1CCC(=NNC(=S)NC2CCCCC2)CC1 ZINC000006299161 281710001 /nfs/dbraw/zinc/71/00/01/281710001.db2.gz RGTPZEJBWHNRSG-UHFFFAOYSA-N 0 0 267.442 3.349 50 30 CGEARN N#CCC(=O)Nc1nc(-c2ccccc2Cl)cs1 ZINC000003887023 294800728 /nfs/dbraw/zinc/80/07/28/294800728.db2.gz MNELAXQLESEQGP-UHFFFAOYSA-N 0 0 277.736 3.316 50 30 CGEARN N#C[C@H](c1cccc(F)c1)N1CCO[C@@H](c2ccccc2)C1 ZINC000170594273 294835537 /nfs/dbraw/zinc/83/55/37/294835537.db2.gz KIGQQERKXNIXBX-QZTJIDSGSA-N 0 0 296.345 3.464 50 30 CGEARN O/N=C1/c2ccccc2/C(=N/O)C1c1ccc(Cl)cc1 ZINC000006557746 295390814 /nfs/dbraw/zinc/39/08/14/295390814.db2.gz RTAUENXJZVKHQP-UBTQEXSZSA-N 0 0 286.718 3.494 50 30 CGEARN Cc1nnc(N2CCC[C@@H]2c2ccsc2)c(C#N)c1C ZINC000044976196 302814460 /nfs/dbraw/zinc/81/44/60/302814460.db2.gz VJYZGQDUOYTIJB-CQSZACIVSA-N 0 0 284.388 3.368 50 30 CGEARN N#C[C@@H]1c2ccccc2CCN1C(=O)C1CCCCC1 ZINC000000349187 303164607 /nfs/dbraw/zinc/16/46/07/303164607.db2.gz HGZHOJIUZVWNQK-MRXNPFEDSA-N 0 0 268.360 3.216 50 30 CGEARN CC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000017111718 326852047 /nfs/dbraw/zinc/85/20/47/326852047.db2.gz SVGXLCKBEUXCJJ-FOWTUZBSSA-N 0 0 286.352 3.090 50 30 CGEARN C=CCN(CC#Cc1ccccc1)C(=O)[C@@H](C)CC ZINC000055153917 518743702 /nfs/dbraw/zinc/74/37/02/518743702.db2.gz GHMLOIQJNDUFJS-HNNXBMFYSA-N 0 0 255.361 3.099 50 30 CGEARN C=CCN(CC(F)(F)F)C(=O)Nc1cccc(C#N)c1 ZINC000049516726 518760399 /nfs/dbraw/zinc/76/03/99/518760399.db2.gz AQUWRQLWSSIQJA-UHFFFAOYSA-N 0 0 283.253 3.140 50 30 CGEARN C=CCN(CC=C)C(=O)c1cc2cc(F)ccc2[nH]1 ZINC000069453839 518767366 /nfs/dbraw/zinc/76/73/66/518767366.db2.gz KNXAYVNQVFREPS-UHFFFAOYSA-N 0 0 258.296 3.121 50 30 CGEARN C=CCN(CC=C)Cc1nc(C)c2ccccc2n1 ZINC000071908284 518771055 /nfs/dbraw/zinc/77/10/55/518771055.db2.gz HELHGHUDCUALQA-UHFFFAOYSA-N 0 0 253.349 3.112 50 30 CGEARN C=CCN1CCN(C(=O)CC2CCCC2)c2cccnc21 ZINC000064663135 518861639 /nfs/dbraw/zinc/86/16/39/518861639.db2.gz GYBRDJXXPAHYGX-UHFFFAOYSA-N 0 0 285.391 3.001 50 30 CGEARN C=CCN1CCN(C(=O)CCC2CCCC2)c2cccnc21 ZINC000064663102 518862284 /nfs/dbraw/zinc/86/22/84/518862284.db2.gz QERJSYZOMPHGMB-UHFFFAOYSA-N 0 0 299.418 3.391 50 30 CGEARN C=CCSc1ccccc1C(=O)NCc1ccccn1 ZINC000006715835 519077257 /nfs/dbraw/zinc/07/72/57/519077257.db2.gz KFYKVCVBZMZJMI-UHFFFAOYSA-N 0 0 284.384 3.290 50 30 CGEARN COc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1O ZINC000008322719 522049516 /nfs/dbraw/zinc/04/95/16/522049516.db2.gz NCKRXLJBOCONNK-SOFGYWHQSA-N 0 0 299.282 3.205 50 30 CGEARN N#CCCN(CC(F)(F)F)C(=O)/C=C\c1ccccc1 ZINC000096444433 534633637 /nfs/dbraw/zinc/63/36/37/534633637.db2.gz IVFYWVFSDSKPOX-FPLPWBNLSA-N 0 0 282.265 3.004 50 30 CGEARN Cc1ccccc1/C=C\C(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000050647667 525040317 /nfs/dbraw/zinc/04/03/17/525040317.db2.gz ZNMSAEWPCDQCMJ-CLFYSBASSA-N 0 0 278.311 3.061 50 30 CGEARN Cc1cc(C(=O)NCC#N)sc1-c1ccc(F)cc1 ZINC000069520372 526264974 /nfs/dbraw/zinc/26/49/74/526264974.db2.gz XSRXEKFUVWAQTD-UHFFFAOYSA-N 0 0 274.320 3.116 50 30 CGEARN N#CC[C@@H](Nc1ncc([N+](=O)[O-])s1)c1ccccc1 ZINC000330032905 526480491 /nfs/dbraw/zinc/48/04/91/526480491.db2.gz UHVGCPAPBIVSLJ-SNVBAGLBSA-N 0 0 274.305 3.118 50 30 CGEARN CCCCCCCc1c(COC)[nH]c(=S)[nH]c1=O ZINC000003134155 528138961 /nfs/dbraw/zinc/13/89/61/528138961.db2.gz KJJJBZCKCUDQII-UHFFFAOYSA-N 0 0 270.398 3.092 50 30 CGEARN Cc1ccc(O)c(NC=C2C(=O)c3ccccc3C2=O)c1 ZINC000100456195 617904428 /nfs/dbraw/zinc/90/44/28/617904428.db2.gz RTAWJULXPWFQIV-UHFFFAOYSA-N 0 0 279.295 3.076 50 30 CGEARN CCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000254498723 640912574 /nfs/dbraw/zinc/91/25/74/640912574.db2.gz PJNFVQDGGCELDL-UHFFFAOYSA-N 0 0 285.303 3.440 50 30 CGEARN Cc1c(/C=C/C(=O)c2ccc(OC(F)F)cc2)cnn1C ZINC000006527488 230369825 /nfs/dbraw/zinc/36/98/25/230369825.db2.gz VKCPTPBTHWQIQX-VMPITWQZSA-N 0 0 292.285 3.226 50 30 CGEARN Cc1cc(F)ccc1NCC(=O)Nc1ccc(C#N)cc1 ZINC000007787216 230370294 /nfs/dbraw/zinc/37/02/94/230370294.db2.gz XUOUMBFCEWWCKY-UHFFFAOYSA-N 0 0 283.306 3.056 50 30 CGEARN Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O ZINC000016998582 230371783 /nfs/dbraw/zinc/37/17/83/230371783.db2.gz KLDZYURQCUYZBL-KLCVKJMQSA-N 0 0 282.343 3.026 50 30 CGEARN N#CCN[C@H](c1ccccc1OC(F)F)C(F)(F)F ZINC000096497157 230384029 /nfs/dbraw/zinc/38/40/29/230384029.db2.gz ASBURKXDMAPXNH-SECBINFHSA-N 0 0 280.196 3.005 50 30 CGEARN C[C@H]1OCC[C@H]1SCc1cc(C#N)ccc1F ZINC000164181388 230395019 /nfs/dbraw/zinc/39/50/19/230395019.db2.gz MIBCLGOUWYVMRD-NOZJJQNGSA-N 0 0 251.326 3.108 50 30 CGEARN C#CCSc1nc(C)nc2sc3c(c21)CCC3 ZINC000095946838 185038188 /nfs/dbraw/zinc/03/81/88/185038188.db2.gz JXSWSRRWNQKSNB-UHFFFAOYSA-N 0 0 260.387 3.214 50 30 CGEARN N#Cc1ccnc(SCCSc2cc(C#N)ccn2)c1 ZINC000095978036 185052279 /nfs/dbraw/zinc/05/22/79/185052279.db2.gz AKBRGZABOFFWFK-UHFFFAOYSA-N 0 0 298.396 3.104 50 30 CGEARN CC#CCCNC(=O)c1cc(Cl)c(OC)c(Cl)c1 ZINC000095996798 185061136 /nfs/dbraw/zinc/06/11/36/185061136.db2.gz WBVJDVMQHLHTSH-UHFFFAOYSA-N 0 0 286.158 3.145 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1cc2c(cc1C)OCO2 ZINC000096004909 185062868 /nfs/dbraw/zinc/06/28/68/185062868.db2.gz OVBSYIAYHMDHBZ-UHFFFAOYSA-N 0 0 276.336 3.154 50 30 CGEARN Cn1ccnc1/C=C\C(=O)c1ccc2ccccc2c1 ZINC000096035651 185068772 /nfs/dbraw/zinc/06/87/72/185068772.db2.gz XVIYFFMIBAQBHA-HJWRWDBZSA-N 0 0 262.312 3.469 50 30 CGEARN Cn1cc(C(=O)/C=C\c2ccc(Br)cc2)cn1 ZINC000096035594 185069427 /nfs/dbraw/zinc/06/94/27/185069427.db2.gz OMTGRMRKENRTLK-DAXSKMNVSA-N 0 0 291.148 3.079 50 30 CGEARN O=C(/C=C\c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000096767078 185112155 /nfs/dbraw/zinc/11/21/55/185112155.db2.gz OYGBQAQBDWLOHK-XQRVVYSFSA-N 0 0 282.295 3.060 50 30 CGEARN COc1cc2c(cc1/C=C\C(=O)c1cccnc1)O[C@@H](C)C2 ZINC000096814684 185116096 /nfs/dbraw/zinc/11/60/96/185116096.db2.gz JCLAIYXNVRXMPM-FJOGCWAESA-N 0 0 295.338 3.310 50 30 CGEARN N#Cc1c(NC(=O)CC(F)(F)F)sc2c1CCCC2 ZINC000096997841 185149773 /nfs/dbraw/zinc/14/97/73/185149773.db2.gz YWXNNAMKIZVDLJ-UHFFFAOYSA-N 0 0 288.294 3.389 50 30 CGEARN N#Cc1cc(F)ccc1NC(=O)N1CCCCCC1 ZINC000097036275 185166079 /nfs/dbraw/zinc/16/60/79/185166079.db2.gz KFKHZCKOPVLSAM-UHFFFAOYSA-N 0 0 261.300 3.105 50 30 CGEARN CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000005808158 344863037 /nfs/dbraw/zinc/86/30/37/344863037.db2.gz IUAFISYSOJMBMP-ROUUACIJSA-N 0 0 286.419 3.163 50 30 biogenic CGEARN Cc1csc([C@@H](C)NCc2ccc(F)c(C#N)c2)n1 ZINC000097112115 185536893 /nfs/dbraw/zinc/53/68/93/185536893.db2.gz OATCLKWNUGWJKQ-SNVBAGLBSA-N 0 0 275.352 3.313 50 30 CGEARN CCOC1=N/C(=C/c2ccc(Cl)cc2)C(=O)S1 ZINC000075284496 345499851 /nfs/dbraw/zinc/49/98/51/345499851.db2.gz RDKVAPCGHDIJKR-JXMROGBWSA-N 0 0 267.737 3.347 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1ccc2ccn(CC)c2c1 ZINC000097163299 185553144 /nfs/dbraw/zinc/55/31/44/185553144.db2.gz XIGQTEOUZVRVMR-ZDUSSCGKSA-N 0 0 284.363 3.475 50 30 CGEARN CC[C@@H](CC#N)NC(=O)Nc1cc(C#N)ccc1Cl ZINC000097096180 345906963 /nfs/dbraw/zinc/90/69/63/345906963.db2.gz KAXMWLWDFVJDOG-JTQLQIEISA-N 0 0 276.727 3.025 50 30 CGEARN CCOc1ccc2c(c1)C(=O)C(=CNC(C)C)S2 ZINC000104302593 345923470 /nfs/dbraw/zinc/92/34/70/345923470.db2.gz NHEOZDSDJGQCSP-MDWZMJQESA-N 0 0 263.362 3.213 50 30 CGEARN C#C[C@H](C)Oc1ccc(COC(=O)C=C(C)C)cc1 ZINC000170617241 346195579 /nfs/dbraw/zinc/19/55/79/346195579.db2.gz LQRVYQVHXSAKHH-ZDUSSCGKSA-N 0 0 258.317 3.097 50 30 CGEARN CCCCCCCCNC(C)=C1SC(=S)NC1=O ZINC000211042340 346285437 /nfs/dbraw/zinc/28/54/37/346285437.db2.gz IEKATLVOOMCMTR-ZHACJKMWSA-N 0 0 286.466 3.316 50 30 CGEARN COC[C@@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000234689965 346332519 /nfs/dbraw/zinc/33/25/19/346332519.db2.gz KPWHOQVJLLAAHE-MRXNPFEDSA-N 0 0 252.317 3.358 50 30 CGEARN CC(C)(C)Oc1cc(C#N)ccc1Br ZINC000230464269 346321383 /nfs/dbraw/zinc/32/13/83/346321383.db2.gz AFXUFMMOFMVQMC-UHFFFAOYSA-N 0 0 254.127 3.498 50 30 CGEARN CN(C)c1cccc(CCC(=O)Nc2sccc2C#N)c1 ZINC000283838248 346420255 /nfs/dbraw/zinc/42/02/55/346420255.db2.gz LVTXXKWPGZRLAS-UHFFFAOYSA-N 0 0 299.399 3.257 50 30 CGEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 ZINC000100306946 185711252 /nfs/dbraw/zinc/71/12/52/185711252.db2.gz DBVZYXUZSQVZQA-WOJGMQOQSA-N 0 0 293.326 3.356 50 30 CGEARN COc1cccc(C(=O)C=CNc2ccccc2[N+](=O)[O-])c1 ZINC000100772011 185724146 /nfs/dbraw/zinc/72/41/46/185724146.db2.gz SJTBDNQAWHYCKT-MDZDMXLPSA-N 0 0 298.298 3.412 50 30 CGEARN Cc1c(-c2ccccc2)oc(=O)c(C#N)c1N1CCCCC1 ZINC000585145617 346725299 /nfs/dbraw/zinc/72/52/99/346725299.db2.gz DJWGRRJXWWHHSV-UHFFFAOYSA-N 0 0 294.354 3.477 50 30 CGEARN CCCC(=O)C1=C(NC(C)(C)C)CC(C)(C)CC1=O ZINC000100703891 282559002 /nfs/dbraw/zinc/55/90/02/282559002.db2.gz FGIOLUOAGJESBM-UHFFFAOYSA-N 0 0 265.397 3.387 50 30 CGEARN N#C[C@H](c1ccccc1F)N1CCO[C@H](c2ccccc2)C1 ZINC000106540544 186126702 /nfs/dbraw/zinc/12/67/02/186126702.db2.gz BDXJVJQVZQPAFU-MSOLQXFVSA-N 0 0 296.345 3.464 50 30 CGEARN N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000004329467 283170235 /nfs/dbraw/zinc/17/02/35/283170235.db2.gz DQKZOKFHFAVVHO-UHFFFAOYSA-N 0 0 279.299 3.029 50 30 CGEARN O=C(Nc1ccccc1)O/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000000223039 368319420 /nfs/dbraw/zinc/31/94/20/368319420.db2.gz TUQZIUCIMPUYIS-XNTDXEJSSA-N 0 0 285.259 3.177 50 30 CGEARN CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CCCC2=O ZINC000000067213 368282026 /nfs/dbraw/zinc/28/20/26/368282026.db2.gz HEZOWPMLDAFFOE-CQSZACIVSA-N 0 0 290.750 3.043 50 30 CGEARN CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C ZINC000000095362 368288299 /nfs/dbraw/zinc/28/82/99/368288299.db2.gz BFONCHDDZTVCSG-UHFFFAOYSA-N 0 0 263.753 3.334 50 30 CGEARN FC(F)(F)c1ccc(/C=N/N2CCOCC2)c(Cl)c1 ZINC000000107518 368291897 /nfs/dbraw/zinc/29/18/97/368291897.db2.gz RBGQZJYFMDVZOG-CAOOACKPSA-N 0 0 292.688 3.025 50 30 CGEARN Cc1ccc(/C=C/C(=O)Nc2ccccc2C#N)o1 ZINC000000106360 368292571 /nfs/dbraw/zinc/29/25/71/368292571.db2.gz FAKHGOLIXIUETJ-CMDGGOBGSA-N 0 0 252.273 3.112 50 30 CGEARN c1cc(/N=C2\SC[C@H]3CCCCN23)cc2c1OCO2 ZINC000000117918 368294768 /nfs/dbraw/zinc/29/47/68/368294768.db2.gz SESNPWANOFSHCQ-PHIZWAGYSA-N 0 0 276.361 3.004 50 30 CGEARN O=C(Nc1ccc(Cl)cc1)O/N=C1\CCSC1 ZINC000000141617 368301390 /nfs/dbraw/zinc/30/13/90/368301390.db2.gz ODSUJINGNUMGTB-GXDHUFHOSA-N 0 0 270.741 3.381 50 30 CGEARN N#Cc1ccc(NC(=O)Nc2ccccc2F)cc1 ZINC000000151597 368303502 /nfs/dbraw/zinc/30/35/02/368303502.db2.gz VQLORNBCNRENOX-UHFFFAOYSA-N 0 0 255.252 3.341 50 30 CGEARN Cc1ccc(-n2cc(C#N)c(C(=O)c3cccs3)n2)cc1 ZINC000000159264 368305120 /nfs/dbraw/zinc/30/51/20/368305120.db2.gz JYYDVIZADFXYIF-UHFFFAOYSA-N 0 0 293.351 3.345 50 30 CGEARN O=C(c1ccc(C#Cc2ccccc2)o1)N1CCCCC1 ZINC000000170566 368307932 /nfs/dbraw/zinc/30/79/32/368307932.db2.gz YSXPBEQOQXLKIA-UHFFFAOYSA-N 0 0 279.339 3.306 50 30 CGEARN Cc1cc(C(=O)Nc2cccc(C#N)c2)ccc1[N+](=O)[O-] ZINC000000317461 368340840 /nfs/dbraw/zinc/34/08/40/368340840.db2.gz ICBSEPBTNADNCH-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN COc1cc(Cl)ccc1NC(=O)ON1CCCCC1 ZINC000000397720 368357466 /nfs/dbraw/zinc/35/74/66/368357466.db2.gz LLGIEHNNJUALBL-UHFFFAOYSA-N 0 0 284.743 3.298 50 30 CGEARN Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1C ZINC000000437521 368366310 /nfs/dbraw/zinc/36/63/10/368366310.db2.gz MRQVSVXUXKJQNF-UHFFFAOYSA-N 0 0 286.356 3.254 50 30 CGEARN N#Cc1cc([N+](=O)[O-])cnc1Sc1ccccc1 ZINC000000478650 368376308 /nfs/dbraw/zinc/37/63/08/368376308.db2.gz LCLBNGMIUNEUJG-UHFFFAOYSA-N 0 0 257.274 3.013 50 30 CGEARN COC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C ZINC000000494377 368379119 /nfs/dbraw/zinc/37/91/19/368379119.db2.gz AGBSPXZPJQZDKG-RQZCQDPDSA-N 0 0 286.331 3.177 50 30 CGEARN CCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N ZINC000000497088 368380366 /nfs/dbraw/zinc/38/03/66/368380366.db2.gz CFVKTBSGSVGORQ-UHFFFAOYSA-N 0 0 289.335 3.004 50 30 CGEARN COC(=O)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000000587047 368390038 /nfs/dbraw/zinc/39/00/38/368390038.db2.gz PFMIBVMDIQOCON-UHFFFAOYSA-N 0 0 278.267 3.009 50 30 CGEARN CNc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C#N ZINC000001427818 368413099 /nfs/dbraw/zinc/41/30/99/368413099.db2.gz KCKWEDDRJAGEOD-UHFFFAOYSA-N 0 0 291.763 3.128 50 30 CGEARN C[C@@](O)(C#CC(O)(c1ccccc1)c1ccccc1)C1CC1 ZINC000001190317 368405236 /nfs/dbraw/zinc/40/52/36/368405236.db2.gz FDABQRSWSZZDJQ-LJQANCHMSA-N 0 0 292.378 3.087 50 30 CGEARN N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1 ZINC000001378699 368407678 /nfs/dbraw/zinc/40/76/78/368407678.db2.gz AUMUTOWDQNHFLE-UHFFFAOYSA-N 0 0 294.339 3.296 50 30 CGEARN C=CCSc1nc2ccccc2c(=O)n1CC(=C)C ZINC000001828763 368438412 /nfs/dbraw/zinc/43/84/12/368438412.db2.gz FWIWYICSPFGJSZ-UHFFFAOYSA-N 0 0 272.373 3.251 50 30 CGEARN C[NH+](C)CCCCCCCCCCC(=O)/C=N/[O-] ZINC000001878135 368440336 /nfs/dbraw/zinc/44/03/36/368440336.db2.gz DPTKIIOGNMAORB-FYWRMAATSA-N 0 0 256.390 3.088 50 30 CGEARN C=CCn1c(CCCNC(=O)CCC)nc2ccccc21 ZINC000002601796 368469553 /nfs/dbraw/zinc/46/95/53/368469553.db2.gz NGZCABVNXQEMSG-UHFFFAOYSA-N 0 0 285.391 3.071 50 30 CGEARN Cc1ccccc1OCCC(=O)Nc1cccc(C#N)c1 ZINC000002644485 368471346 /nfs/dbraw/zinc/47/13/46/368471346.db2.gz BYXYODUTRCGRNS-UHFFFAOYSA-N 0 0 280.327 3.274 50 30 CGEARN N#CCCSc1ncnc2c3ccccc3oc21 ZINC000002400935 368454361 /nfs/dbraw/zinc/45/43/61/368454361.db2.gz QZAOIIJMHYXTCZ-UHFFFAOYSA-N 0 0 255.302 3.382 50 30 CGEARN N#Cc1ccc(COC(=O)c2ccc(F)cc2F)cc1 ZINC000003312173 368502216 /nfs/dbraw/zinc/50/22/16/368502216.db2.gz 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50 30 CGEARN Fc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000003909485 368524839 /nfs/dbraw/zinc/52/48/39/368524839.db2.gz UTFIVVSLQRQDGE-CXUHLZMHSA-N 0 0 271.320 3.303 50 30 CGEARN CC[C@]1(C)C[C@@H](/N=C/c2ccc(OC)cc2)CCO1 ZINC000004026613 368527209 /nfs/dbraw/zinc/52/72/09/368527209.db2.gz BWYGSTNCTVKTOA-LIDSFVLZSA-N 0 0 261.365 3.462 50 30 biogenic CGEARN Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C ZINC000004056267 368529977 /nfs/dbraw/zinc/52/99/77/368529977.db2.gz OFUZKQAUTNCHRE-UHFFFAOYSA-N 0 0 295.367 3.265 50 30 CGEARN Cc1nc2ccccc2c(OCc2ccccc2C#N)n1 ZINC000003562870 368513899 /nfs/dbraw/zinc/51/38/99/368513899.db2.gz YFEXXTGDKRNQSU-UHFFFAOYSA-N 0 0 275.311 3.389 50 30 CGEARN COc1cccc(/C=C/C(=O)Nc2cccc(C#N)c2)c1 ZINC000003603858 368515327 /nfs/dbraw/zinc/51/53/27/368515327.db2.gz OYOJLQHOIVCYDH-CMDGGOBGSA-N 0 0 278.311 3.219 50 30 CGEARN COc1ccc(CN=Nc2nc3c(s2)CCCC3)cc1 ZINC000004419805 368545769 /nfs/dbraw/zinc/54/57/69/368545769.db2.gz NXEYHKSXBDTSMW-MHWRWJLKSA-N 0 0 287.388 3.477 50 30 CGEARN COc1ccc(OC)c(CN=Nc2nc(C)c(C)s2)c1 ZINC000004413164 368545803 /nfs/dbraw/zinc/54/58/03/368545803.db2.gz JSYGSWXETOSEES-OVCLIPMQSA-N 0 0 291.376 3.223 50 30 CGEARN CCCC(C)N=Nc1nnc2c3cccc(C)c3[nH]c2n1 ZINC000004482369 368547599 /nfs/dbraw/zinc/54/75/99/368547599.db2.gz ZTEFYGAXPUJQLX-ZDLGFXPLSA-N 0 0 282.351 3.402 50 30 CGEARN C=CCNC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000004542243 368549173 /nfs/dbraw/zinc/54/91/73/368549173.db2.gz SIZZIFZNPOQJSV-UHFFFAOYSA-N 0 0 266.344 3.029 50 30 CGEARN C[S@](=O)c1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000008648456 368573997 /nfs/dbraw/zinc/57/39/97/368573997.db2.gz SVCXJWWWSBJJFU-LJQANCHMSA-N 0 0 275.304 3.227 50 30 CGEARN C/C(=N\O)c1cc2c(ccc3ccccc32)oc1=O ZINC000009434523 368576141 /nfs/dbraw/zinc/57/61/41/368576141.db2.gz RXHANHHPTQWHPJ-CXUHLZMHSA-N 0 0 253.257 3.144 50 30 CGEARN N#Cc1ccc(Cn2cnc3ccccc32)c(F)c1 ZINC000010517122 368583308 /nfs/dbraw/zinc/58/33/08/368583308.db2.gz NNKVBMXTBAREEL-UHFFFAOYSA-N 0 0 251.264 3.095 50 30 CGEARN O=C(C1=C(O)C(=O)O[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000006493944 368567218 /nfs/dbraw/zinc/56/72/18/368567218.db2.gz OWEHGLPZFYTFBV-MRXNPFEDSA-N 0 0 298.269 3.119 50 30 CGEARN N#CCCn1nc(C(F)(F)F)cc1-c1ccccc1 ZINC000012394586 368611401 /nfs/dbraw/zinc/61/14/01/368611401.db2.gz QDLTWSKWFGKNJA-UHFFFAOYSA-N 0 0 265.238 3.483 50 30 CGEARN C/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012403923 368611448 /nfs/dbraw/zinc/61/14/48/368611448.db2.gz FREJHBAVVMPLFD-WJDWOHSUSA-N 0 0 284.271 3.176 50 30 CGEARN S=c1[nH]c(-c2ccccc2)cn1N=Cc1cccnc1 ZINC000012488553 368614458 /nfs/dbraw/zinc/61/44/58/368614458.db2.gz CBNVOALXDDPCQD-UHFFFAOYSA-N 0 0 280.356 3.490 50 30 CGEARN CCC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000012912677 368632947 /nfs/dbraw/zinc/63/29/47/368632947.db2.gz AXFWRNXXTPLLOG-UHFFFAOYSA-N 0 0 293.326 3.159 50 30 CGEARN CNc1snc(C)c1C(=O)NCCc1ccccc1 ZINC000012947816 368635466 /nfs/dbraw/zinc/63/54/66/368635466.db2.gz HHPXDFJLFNKJHP-UHFFFAOYSA-N 0 0 275.377 3.041 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013122703 368643406 /nfs/dbraw/zinc/64/34/06/368643406.db2.gz ITYNSFMQKBUWQQ-KHPPLWFESA-N 0 0 298.298 3.412 50 30 CGEARN Cc1cc(C)cc(N/C(=N\O)c2cccc([N+](=O)[O-])c2)c1 ZINC000013285700 368649222 /nfs/dbraw/zinc/64/92/22/368649222.db2.gz NKPUVZWTGDOJTD-UHFFFAOYSA-N 0 0 285.303 3.460 50 30 CGEARN Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1F ZINC000015331603 368693092 /nfs/dbraw/zinc/69/30/92/368693092.db2.gz INSTZHXKTZCBOI-LBPRGKRZSA-N 0 0 298.317 3.412 50 30 CGEARN CC(=O)c1cccc(OCc2ccccc2C#N)c1 ZINC000015552478 368697573 /nfs/dbraw/zinc/69/75/73/368697573.db2.gz WXFCMXLDMBFQMQ-UHFFFAOYSA-N 0 0 251.285 3.340 50 30 CGEARN c1ccc2c(c1)CCc1ccccc1N2C[C@H]1CO1 ZINC000016524861 368715193 /nfs/dbraw/zinc/71/51/93/368715193.db2.gz ISJPYOAVAUNLDZ-HNNXBMFYSA-N 0 0 251.329 3.322 50 30 CGEARN CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1Cl ZINC000018068079 368737740 /nfs/dbraw/zinc/73/77/40/368737740.db2.gz UYENJAXHESREGH-AWNIVKPZSA-N 0 0 276.192 3.280 50 30 CGEARN Cc1ccc2c(c1)c1c3n2CCN(C[C@@H]2CO2)[C@@H]3CCC1 ZINC000019316044 368748686 /nfs/dbraw/zinc/74/86/86/368748686.db2.gz WIUBJMWOUHCZPW-CXAGYDPISA-N 0 0 282.387 3.042 50 30 CGEARN N#Cc1ccccc1CN1CCc2sccc2C1 ZINC000019441163 368752677 /nfs/dbraw/zinc/75/26/77/368752677.db2.gz CTPYPCDNYYPXAG-UHFFFAOYSA-N 0 0 254.358 3.178 50 30 CGEARN C[C@H](Nc1ncccc1C#N)c1ccc(F)c(F)c1 ZINC000025280406 368843451 /nfs/dbraw/zinc/84/34/51/368843451.db2.gz JGIKQQLFBLQDMP-VIFPVBQESA-N 0 0 259.259 3.405 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(OCC#N)cc2)s1 ZINC000023150498 368816967 /nfs/dbraw/zinc/81/69/67/368816967.db2.gz BGJYUONEWMDVLA-UHFFFAOYSA-N 0 0 272.329 3.211 50 30 CGEARN COc1ccc(F)cc1C(=O)Nc1sccc1C#N ZINC000023441977 368821574 /nfs/dbraw/zinc/82/15/74/368821574.db2.gz OIYOVEARCWSHTI-UHFFFAOYSA-N 0 0 276.292 3.020 50 30 CGEARN CCc1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1 ZINC000023595344 368823420 /nfs/dbraw/zinc/82/34/20/368823420.db2.gz ZISZDQNNQVCGIF-UHFFFAOYSA-N 0 0 278.355 3.393 50 30 CGEARN C#Cc1cccc(NCc2nc(-c3cccs3)no2)c1 ZINC000023901997 368824897 /nfs/dbraw/zinc/82/48/97/368824897.db2.gz BHYHFUNKSVIDIE-UHFFFAOYSA-N 0 0 281.340 3.392 50 30 CGEARN COc1ccc(CN[C@@H](C#N)c2ccccc2)cc1OC ZINC000019987001 368792050 /nfs/dbraw/zinc/79/20/50/368792050.db2.gz JZCKOQILGWOAHE-HNNXBMFYSA-N 0 0 282.343 3.058 50 30 CGEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)c[nH]c1=S ZINC000026423078 368858416 /nfs/dbraw/zinc/85/84/16/368858416.db2.gz LZRIKSDKOSDIGZ-UHFFFAOYSA-N 0 0 261.306 3.307 50 30 CGEARN N#Cc1cccc(CN2CCO[C@H](c3ccccc3)C2)c1 ZINC000029534438 368896748 /nfs/dbraw/zinc/89/67/48/368896748.db2.gz LGFFXQUTULKJGM-SFHVURJKSA-N 0 0 278.355 3.132 50 30 CGEARN C=CCSc1cc(C(=O)NC2CC2)c2ccccc2n1 ZINC000031782113 368917927 /nfs/dbraw/zinc/91/79/27/368917927.db2.gz WJJYNAJEGMKLNT-UHFFFAOYSA-N 0 0 284.384 3.405 50 30 CGEARN C#CCNC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032504136 368932744 /nfs/dbraw/zinc/93/27/44/368932744.db2.gz YIPLDCPNOIRUIK-GQCTYLIASA-N 0 0 287.668 3.121 50 30 CGEARN O=C(C=C1SCCS1)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033309388 368962037 /nfs/dbraw/zinc/96/20/37/368962037.db2.gz JBWKABXZOCXLED-UTCJRWHESA-N 0 0 293.369 3.499 50 30 CGEARN COc1ccccc1/C=C\C(=O)c1ccc2c(c1)OCCO2 ZINC000033400689 368963848 /nfs/dbraw/zinc/96/38/48/368963848.db2.gz FPJKPCAKCJUQJB-VURMDHGXSA-N 0 0 296.322 3.363 50 30 CGEARN O=C(/C=C\c1cccs1)c1ccc2c(c1)OCO2 ZINC000033472205 368965435 /nfs/dbraw/zinc/96/54/35/368965435.db2.gz SLFHNYISGYKFCO-PLNGDYQASA-N 0 0 258.298 3.373 50 30 CGEARN N#CC1(c2cccc(Br)c2)CCOCC1 ZINC000036379518 369018163 /nfs/dbraw/zinc/01/81/63/369018163.db2.gz BNJZXXLNCGFDPP-UHFFFAOYSA-N 0 0 266.138 3.021 50 30 CGEARN CC[C@@H](CC#N)NCc1ccc(Br)s1 ZINC000038018718 369142500 /nfs/dbraw/zinc/14/25/00/369142500.db2.gz IWDKFDKCGNIPLI-QMMMGPOBSA-N 0 0 273.199 3.292 50 30 CGEARN Cc1cc([C@H](C#N)C(=O)c2ccc(Cl)cc2)nc(C)n1 ZINC000041574348 369191902 /nfs/dbraw/zinc/19/19/02/369191902.db2.gz WSAPTOZIMQJYHX-ZDUSSCGKSA-N 0 0 285.734 3.237 50 30 CGEARN C=CCN(CC=C)c1cc(C)c(Br)cn1 ZINC000042783490 369232538 /nfs/dbraw/zinc/23/25/38/369232538.db2.gz HEHHUBAVUJIBJQ-UHFFFAOYSA-N 0 0 267.170 3.331 50 30 CGEARN Cc1ccc(C(=O)N(C)c2cccc(C#N)c2)s1 ZINC000049064338 369385136 /nfs/dbraw/zinc/38/51/36/369385136.db2.gz HGTFRFJFRNYRDQ-UHFFFAOYSA-N 0 0 256.330 3.205 50 30 CGEARN CCCCN(CC)C(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319038 369447788 /nfs/dbraw/zinc/44/77/88/369447788.db2.gz FHBQTUMQESEOFG-UHFFFAOYSA-N 0 0 283.375 3.162 50 30 CGEARN N#Cc1ccc(CNc2ncnc3cccc(F)c32)cc1 ZINC000054060212 369492712 /nfs/dbraw/zinc/49/27/12/369492712.db2.gz MBACUBKHDKQRPP-UHFFFAOYSA-N 0 0 278.290 3.253 50 30 CGEARN Cn1ccnc1/C=C/C(=O)c1ccc2ccccc2c1 ZINC000057737186 369545490 /nfs/dbraw/zinc/54/54/90/369545490.db2.gz XVIYFFMIBAQBHA-CMDGGOBGSA-N 0 0 262.312 3.469 50 30 CGEARN C=CCCC(=O)Nc1cc(NC(=O)C(C)C)ccc1C ZINC000058224432 369559552 /nfs/dbraw/zinc/55/95/52/369559552.db2.gz HWHNXVWHXWGSKX-UHFFFAOYSA-N 0 0 274.364 3.494 50 30 CGEARN CCN(CC)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000059290982 369579718 /nfs/dbraw/zinc/57/97/18/369579718.db2.gz NBJZTDIQSIXUNM-UHFFFAOYSA-N 0 0 251.717 3.085 50 30 CGEARN N#CC1(C(=O)Nc2ccc(Cl)nc2)CCCCC1 ZINC000069847849 369773267 /nfs/dbraw/zinc/77/32/67/369773267.db2.gz USCIZOUGUJUSJA-UHFFFAOYSA-N 0 0 263.728 3.148 50 30 CGEARN COc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1OC ZINC000067790528 369729219 /nfs/dbraw/zinc/72/92/19/369729219.db2.gz DWRDNNNXLXAJQZ-UHFFFAOYSA-N 0 0 295.342 3.097 50 30 CGEARN Cc1ncsc1C(=O)OC[C@@H](C#N)Cc1cccs1 ZINC000089302459 370040306 /nfs/dbraw/zinc/04/03/06/370040306.db2.gz GRKXWXLKNQLIPN-SNVBAGLBSA-N 0 0 292.385 3.052 50 30 CGEARN C=CCN(CC=C)C(=O)c1ccc(N2CCC(C)CC2)nc1 ZINC000096403508 370211046 /nfs/dbraw/zinc/21/10/46/370211046.db2.gz DGZZEEVYRAITMS-UHFFFAOYSA-N 0 0 299.418 3.132 50 30 CGEARN O=C(/C=C\c1ccc(N2CCOCC2)cc1)c1cccs1 ZINC000096766387 370212621 /nfs/dbraw/zinc/21/26/21/370212621.db2.gz ZTZRAHNPTURTQD-YVMONPNESA-N 0 0 299.395 3.481 50 30 CGEARN C[C@H](CCO)C1(CNc2snc(Cl)c2C#N)CCC1 ZINC000095463012 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C#Cc1cccc(N[C@H](C)C(=O)N[C@H](C)c2ccccc2)c1 ZINC000030006195 518367137 /nfs/dbraw/zinc/36/71/37/518367137.db2.gz SBYHBSGZPXTDTA-HUUCEWRRSA-N 0 0 292.382 3.346 50 30 CGEARN C=CCN(CC(F)(F)F)C(=O)Nc1ccc(OC)cc1 ZINC000063813843 518760415 /nfs/dbraw/zinc/76/04/15/518760415.db2.gz WEVPVEPABDSZFC-UHFFFAOYSA-N 0 0 288.269 3.277 50 30 CGEARN C=CCc1cc(C)ccc1OCCCn1ccnc1 ZINC000006404431 519130738 /nfs/dbraw/zinc/13/07/38/519130738.db2.gz JLALQYZNLIBRHW-UHFFFAOYSA-N 0 0 256.349 3.389 50 30 CGEARN CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O ZINC000042764482 519981957 /nfs/dbraw/zinc/98/19/57/519981957.db2.gz WILLZMOKUUPJSL-AWEZNQCLSA-N 0 0 283.412 3.339 50 30 in-vitro CGEARN CCc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1 ZINC000055104066 523876776 /nfs/dbraw/zinc/87/67/76/523876776.db2.gz JYNOTQQIOIWNOT-PTNGSMBKSA-N 0 0 277.323 3.467 50 30 CGEARN N#Cc1ccccc1COC(=O)Cc1c[nH]c2ccccc12 ZINC000005111828 526737243 /nfs/dbraw/zinc/73/72/43/526737243.db2.gz JWPREJHCEIIAKF-UHFFFAOYSA-N 0 0 290.322 3.325 50 30 CGEARN 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3.441 50 30 CGEARN N#Cc1c(Br)cccc1N1CCC(F)(F)C1 ZINC000169725831 283072162 /nfs/dbraw/zinc/07/21/62/283072162.db2.gz QTQBGBXIJUIHPT-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN N#Cc1cnn2c1nccc2-c1ccc(Br)cc1 ZINC000001393370 283246135 /nfs/dbraw/zinc/24/61/35/283246135.db2.gz IWHGPZPAFJWOJH-UHFFFAOYSA-N 0 0 299.131 3.030 50 30 CGEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCCC1 ZINC000000065757 283247667 /nfs/dbraw/zinc/24/76/67/283247667.db2.gz ZDIBOHACIJZCSR-UHFFFAOYSA-N 0 0 271.295 3.343 50 30 CGEARN C[C@H](Nc1cccc(C#N)n1)c1cccc([N+](=O)[O-])c1 ZINC000178927007 189155082 /nfs/dbraw/zinc/15/50/82/189155082.db2.gz ZZMKBZLLNDGHDB-JTQLQIEISA-N 0 0 268.276 3.035 50 30 CGEARN CCc1ncnc(Oc2ccc(C#N)cc2C)c1F ZINC000302012276 201296016 /nfs/dbraw/zinc/29/60/16/201296016.db2.gz WXCJBAXAYKFDJO-UHFFFAOYSA-N 0 0 257.268 3.151 50 30 CGEARN COC(=O)Cc1cccc(N[C@H](C)c2cccc(C#N)c2)c1 ZINC000192511970 189623305 /nfs/dbraw/zinc/62/33/05/189623305.db2.gz ZLZRVKYRTSFZRI-CYBMUJFWSA-N 0 0 294.354 3.447 50 30 CGEARN CN(C)c1ccc(C[C@H](C#N)c2ccc(N)cc2)cc1 ZINC000000094429 368287801 /nfs/dbraw/zinc/28/78/01/368287801.db2.gz QFKZBYXKHJHWSO-OAHLLOKOSA-N 0 0 265.360 3.185 50 30 CGEARN CN(C)c1ccc(C[C@@H](C#N)c2ccc(N)cc2)cc1 ZINC000000094425 368288545 /nfs/dbraw/zinc/28/85/45/368288545.db2.gz QFKZBYXKHJHWSO-HNNXBMFYSA-N 0 0 265.360 3.185 50 30 CGEARN Cc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 ZINC000000100356 368289181 /nfs/dbraw/zinc/28/91/81/368289181.db2.gz QGUNCDJBWLVACI-WOJGMQOQSA-N 0 0 295.342 3.136 50 30 CGEARN CSC1=N[C@@]2(C)CCCC[C@H]2C12C=CC(=O)C=C2 ZINC000000105451 368290591 /nfs/dbraw/zinc/29/05/91/368290591.db2.gz QZGUKGVZDFXMFU-OCCSQVGLSA-N 0 0 261.390 3.392 50 30 CGEARN N#Cc1nccnc1Oc1cccc(C(F)(F)F)c1 ZINC000000149653 368302636 /nfs/dbraw/zinc/30/26/36/368302636.db2.gz MKJNUOJXWUIYTN-UHFFFAOYSA-N 0 0 265.194 3.159 50 30 CGEARN C=CCn1c(SC)nnc1-c1ccc2ncccc2c1 ZINC000000171482 368308625 /nfs/dbraw/zinc/30/86/25/368308625.db2.gz XLWOIYPFTPVDAA-UHFFFAOYSA-N 0 0 282.372 3.401 50 30 CGEARN CC(O)=C1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000000291070 368334684 /nfs/dbraw/zinc/33/46/84/368334684.db2.gz UUZPRVHZGUYEGV-MRXNPFEDSA-N 0 0 293.322 3.176 50 30 CGEARN O=C1C=C(NCCc2ccccc2)C[C@H](c2ccco2)C1 ZINC000000337531 368343041 /nfs/dbraw/zinc/34/30/41/368343041.db2.gz ZLOOONPCZRSLMN-HNNXBMFYSA-N 0 0 281.355 3.442 50 30 CGEARN N#C[C@H]1C(=O)NC(c2cccs2)=C[C@H]1c1ccccc1 ZINC000000358178 368346904 /nfs/dbraw/zinc/34/69/04/368346904.db2.gz LDAXQXGXEFYYAV-QWHCGFSZSA-N 0 0 280.352 3.142 50 30 CGEARN CCOc1cc(CO)ccc1OCc1ccccc1C#N ZINC000000469804 368374334 /nfs/dbraw/zinc/37/43/34/368374334.db2.gz WEKLEJJODVENTI-UHFFFAOYSA-N 0 0 283.327 3.028 50 30 CGEARN O=C1C=CC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 ZINC000001024112 368399844 /nfs/dbraw/zinc/39/98/44/368399844.db2.gz WHGYFGNRTSDCBM-GUMHCPJTSA-N 0 0 286.330 3.218 50 30 CGEARN Cc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000000794218 368395267 /nfs/dbraw/zinc/39/52/67/368395267.db2.gz YUSWXOUEYYLGCP-UHFFFAOYSA-N 0 0 289.338 3.460 50 30 CGEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)/C=C/N(C)C ZINC000001401836 368411391 /nfs/dbraw/zinc/41/13/91/368411391.db2.gz OIWYDLVSLDMSAD-XZHRJIJLSA-N 0 0 275.392 3.396 50 30 CGEARN COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C ZINC000001382965 368407697 /nfs/dbraw/zinc/40/76/97/368407697.db2.gz MKXZQZIJXDHYCZ-UHFFFAOYSA-N 0 0 298.367 3.341 50 30 CGEARN CC(=O)N(Cc1ccccc1CC#N)c1ccccc1C#N ZINC000001806930 368439111 /nfs/dbraw/zinc/43/91/11/368439111.db2.gz BIWOSENCBJZMBN-UHFFFAOYSA-N 0 0 289.338 3.177 50 30 CGEARN C=CCOc1nc(-c2ccncc2)nc2ccccc21 ZINC000002476419 368455856 /nfs/dbraw/zinc/45/58/56/368455856.db2.gz GGTINFADJZQBKL-UHFFFAOYSA-N 0 0 263.300 3.257 50 30 CGEARN CCCCCCC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O ZINC000002475760 368456259 /nfs/dbraw/zinc/45/62/59/368456259.db2.gz ZQFYAFXFNLCOTE-AWEZNQCLSA-N 0 0 299.440 3.066 50 30 CGEARN F[C@H](C(F)(F)F)C(F)(F)OCC(F)(F)F ZINC000002566340 368464738 /nfs/dbraw/zinc/46/47/38/368464738.db2.gz LMRGTZDDPWGCGL-UWTATZPHSA-N 0 0 250.060 3.059 50 30 CGEARN Cn1c(SCCC#N)nnc1-c1cccc(Cl)c1 ZINC000002852878 368481143 /nfs/dbraw/zinc/48/11/43/368481143.db2.gz ILMUPEOZOHEDNS-UHFFFAOYSA-N 0 0 278.768 3.141 50 30 CGEARN C=CCNC(=O)c1ccccc1NC(=O)Nc1ccccc1 ZINC000002838174 368481802 /nfs/dbraw/zinc/48/18/02/368481802.db2.gz ZPXZGFHODSWYAY-UHFFFAOYSA-N 0 0 295.342 3.246 50 30 CGEARN CCC[C@H](O)C#C[C@@](C)(O)c1ccc2ccccc2c1 ZINC000003156552 368493825 /nfs/dbraw/zinc/49/38/25/368493825.db2.gz KBVCLWTWULUYFW-ZWKOTPCHSA-N 0 0 268.356 3.212 50 30 CGEARN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](CC)CO)c1 ZINC000003166626 368494843 /nfs/dbraw/zinc/49/48/43/368494843.db2.gz LPJZSPQGUUOWHO-HNNXBMFYSA-N 0 0 290.407 3.025 50 30 CGEARN N#CCSc1sc(C#N)c(N)c1-c1ccccc1 ZINC000004014193 368525492 /nfs/dbraw/zinc/52/54/92/368525492.db2.gz VUFFGICTXKFLHT-UHFFFAOYSA-N 0 0 271.370 3.485 50 30 CGEARN C=CCN1C(=O)C(=CNc2cccc(C)c2)SC1=S ZINC000004109365 368531468 /nfs/dbraw/zinc/53/14/68/368531468.db2.gz JONZDIISLWQDQG-FMIVXFBMSA-N 0 0 290.413 3.295 50 30 CGEARN O=[N+]([O-])c1ccc(C=NNc2ccccc2[N+](=O)[O-])s1 ZINC000004599810 368553107 /nfs/dbraw/zinc/55/31/07/368553107.db2.gz VXSUKMJUKVLVJZ-KPKJPENVSA-N 0 0 292.276 3.011 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1C ZINC000004667380 368555456 /nfs/dbraw/zinc/55/54/56/368555456.db2.gz QIEAHZISEDAALX-MDZDMXLPSA-N 0 0 280.323 3.265 50 30 CGEARN Cc1nc(S[C@@H](C)C#N)[nH]c1Cc1ccccc1 ZINC000004492540 368548674 /nfs/dbraw/zinc/54/86/74/368548674.db2.gz BQZCQSRSARBDMX-JTQLQIEISA-N 0 0 257.362 3.313 50 30 CGEARN CC(C)OC(=O)c1cn(CCC#N)nc1-c1cccs1 ZINC000004516881 368548720 /nfs/dbraw/zinc/54/87/20/368548720.db2.gz KJLFSPCSCJRIPQ-UHFFFAOYSA-N 0 0 289.360 3.090 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1 ZINC000009337625 368576615 /nfs/dbraw/zinc/57/66/15/368576615.db2.gz KDINSEBWWCXKSO-MRXNPFEDSA-N 0 0 280.327 3.145 50 30 CGEARN CCCCCNc1nc(Cl)c(C#N)c2c1CN(C)CC2 ZINC000013739114 368664743 /nfs/dbraw/zinc/66/47/43/368664743.db2.gz XKYOHYRANHNWCZ-UHFFFAOYSA-N 0 0 292.814 3.197 50 30 CGEARN COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000012420246 368612773 /nfs/dbraw/zinc/61/27/73/368612773.db2.gz HGIIHVJCDPYWBJ-PTNGSMBKSA-N 0 0 279.295 3.040 50 30 CGEARN O=C(Nc1ccccc1)O/N=C\c1ccc(F)cc1 ZINC000013111904 368641891 /nfs/dbraw/zinc/64/18/91/368641891.db2.gz MQGGNZXJRHEVFG-YBEGLDIGSA-N 0 0 258.252 3.408 50 30 CGEARN CC(=Cc1ccc(F)cc1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000013124999 368643345 /nfs/dbraw/zinc/64/33/45/368643345.db2.gz GGLNZMXLOGYSFS-PKNBQFBNSA-N 0 0 285.318 3.417 50 30 CGEARN N#Cc1c(N)n(Cc2ccco2)c(=S)c2c1CCCC2 ZINC000013624119 368658893 /nfs/dbraw/zinc/65/88/93/368658893.db2.gz GXDRBJCOFKNYEI-UHFFFAOYSA-N 0 0 285.372 3.192 50 30 CGEARN COc1cc(/C=N/O)ccc1OCc1ccccc1F ZINC000016214946 368710356 /nfs/dbraw/zinc/71/03/56/368710356.db2.gz JCRYERDGLXXRJF-RQZCQDPDSA-N 0 0 275.279 3.221 50 30 CGEARN COc1ccc(CN=Nc2cccc(Cl)n2)c(OC)c1 ZINC000013896616 368669830 /nfs/dbraw/zinc/66/98/30/368669830.db2.gz NFWQDPDAURBXJX-CXUHLZMHSA-N 0 0 291.738 3.198 50 30 CGEARN C=CCN1C(=O)/C(=C\c2ccc(C)s2)SC1=S ZINC000015012045 368688675 /nfs/dbraw/zinc/68/86/75/368688675.db2.gz QVJGPNFSANFCIH-JXMROGBWSA-N 0 0 281.427 3.444 50 30 CGEARN CNC(=O)Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000017919064 368735709 /nfs/dbraw/zinc/73/57/09/368735709.db2.gz PEZGDCLEJMCLEP-LICLKQGHSA-N 0 0 299.286 3.064 50 30 CGEARN C=CCN=C(NC#N)SCc1ccccc1Cl ZINC000018042424 368737155 /nfs/dbraw/zinc/73/71/55/368737155.db2.gz HPDLBSMPPLUKAM-UHFFFAOYSA-N 0 0 265.769 3.186 50 30 CGEARN Cc1nc(/N=C/c2ccccc2[N+](=O)[O-])sc1C ZINC000018024616 368737256 /nfs/dbraw/zinc/73/72/56/368737256.db2.gz GCFSNBZPJAFYCP-NTUHNPAUSA-N 0 0 261.306 3.419 50 30 CGEARN Oc1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1 ZINC000018024095 368737967 /nfs/dbraw/zinc/73/79/67/368737967.db2.gz OOUZVIROZSTRII-SZLZGVTBSA-N 0 0 267.328 3.125 50 30 biogenic CGEARN N#Cc1c(=O)[nH]c(=S)[nH]c1-c1ccc(Cl)cc1 ZINC000018127222 368739219 /nfs/dbraw/zinc/73/92/19/368739219.db2.gz XHPUHYGYTQUAMV-UHFFFAOYSA-N 0 0 263.709 3.037 50 30 CGEARN CN(C)c1ccc(C=Nc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000018143275 368740010 /nfs/dbraw/zinc/74/00/10/368740010.db2.gz OFDUFPXAGXGTFN-LDADJPATSA-N 0 0 291.358 3.288 50 30 CGEARN COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC ZINC000019792237 368767435 /nfs/dbraw/zinc/76/74/35/368767435.db2.gz VLBHPPNSAFMVJR-OQLLNIDSSA-N 0 0 291.376 3.049 50 30 CGEARN COc1cccc(SCC(=O)Nc2ccccc2C#N)c1 ZINC000019847595 368773013 /nfs/dbraw/zinc/77/30/13/368773013.db2.gz LJTHNXBOELVRNH-UHFFFAOYSA-N 0 0 298.367 3.298 50 30 CGEARN C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC#N ZINC000022970106 368814008 /nfs/dbraw/zinc/81/40/08/368814008.db2.gz ZLIPGYOBKXJBQO-CQSZACIVSA-N 0 0 293.370 3.455 50 30 CGEARN N#Cc1ccc(N2CCC(OCc3ccccc3)CC2)nc1 ZINC000036391521 369019867 /nfs/dbraw/zinc/01/98/67/369019867.db2.gz RLYHYXMLOJWTJT-UHFFFAOYSA-N 0 0 293.370 3.139 50 30 CGEARN C=CCNS(=O)(=O)c1ccc(OCCCCC)c(C)c1 ZINC000036638851 369023560 /nfs/dbraw/zinc/02/35/60/369023560.db2.gz CEVPITSBFGTAFV-UHFFFAOYSA-N 0 0 297.420 3.028 50 30 CGEARN C=CCn1c(C)nnc1SCCc1ccccc1 ZINC000041361444 369182545 /nfs/dbraw/zinc/18/25/45/369182545.db2.gz STVLCKDWXLNTKN-UHFFFAOYSA-N 0 0 259.378 3.107 50 30 CGEARN N#C[C@@H](c1ccccc1F)N1CCO[C@@H](c2ccccc2)C1 ZINC000041194243 369180707 /nfs/dbraw/zinc/18/07/07/369180707.db2.gz BDXJVJQVZQPAFU-ZWKOTPCHSA-N 0 0 296.345 3.464 50 30 CGEARN CCN(C[C@H](C)C#N)C(=O)Cc1c(F)cccc1Cl ZINC000042296124 369212051 /nfs/dbraw/zinc/21/20/51/369212051.db2.gz TYHYMJSYGBKBSG-SNVBAGLBSA-N 0 0 282.746 3.030 50 30 CGEARN CCOCCCCNC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000048508031 369357192 /nfs/dbraw/zinc/35/71/92/369357192.db2.gz VOPLUWSXSILQGJ-UHFFFAOYSA-N 0 0 295.770 3.150 50 30 CGEARN Cc1cc(C)cc(NC(=O)[C@@H](C#N)Cc2ccncc2)c1 ZINC000049874978 369420674 /nfs/dbraw/zinc/42/06/74/369420674.db2.gz MOBCPAPYJPDFHF-OAHLLOKOSA-N 0 0 279.343 3.019 50 30 CGEARN COc1ccccc1C[C@H](C#N)C(=O)Nc1ccc(F)cc1 ZINC000049903763 369422455 /nfs/dbraw/zinc/42/24/55/369422455.db2.gz FGAXNEVLMSGNLS-CYBMUJFWSA-N 0 0 298.317 3.155 50 30 CGEARN C[C@@H](c1nc(C2CC2)no1)N(C)Cc1cccc(C#N)c1 ZINC000052580697 369468514 /nfs/dbraw/zinc/46/85/14/369468514.db2.gz FLOBZKDSVONRMV-NSHDSACASA-N 0 0 282.347 3.012 50 30 CGEARN N#CC1(C(=O)N2CCC(Oc3ccccc3)CC2)CCCC1 ZINC000056377571 369525404 /nfs/dbraw/zinc/52/54/04/369525404.db2.gz SVIQSFGUYROTGW-UHFFFAOYSA-N 0 0 298.386 3.140 50 30 CGEARN Cc1c2ccccc2sc1C(=O)N(CC#N)C1CC1 ZINC000058282904 369561716 /nfs/dbraw/zinc/56/17/16/369561716.db2.gz NFMVUEYMHABVKE-UHFFFAOYSA-N 0 0 270.357 3.338 50 30 CGEARN CC(C)c1nc(CN(Cc2ccc(C#N)cc2)C(C)C)no1 ZINC000058357892 369564424 /nfs/dbraw/zinc/56/44/24/369564424.db2.gz IGSIVXSNSUTMAH-UHFFFAOYSA-N 0 0 298.390 3.475 50 30 CGEARN O=C(/C=C/c1nccn1CC(F)(F)F)c1cccs1 ZINC000060376204 369587042 /nfs/dbraw/zinc/58/70/42/369587042.db2.gz OSTKBGUPTWOIRK-ONEGZZNKSA-N 0 0 286.278 3.403 50 30 CGEARN CC(C)c1cc(-c2ccc3c(c2)OCCO3)c(C#N)c(N)n1 ZINC000067542179 369720403 /nfs/dbraw/zinc/72/04/03/369720403.db2.gz KSCIXDQSTGYSIN-UHFFFAOYSA-N 0 0 295.342 3.097 50 30 CGEARN Cc1ccc2[nH]c(CN(C)Cc3cccc(C#N)c3)nc2c1 ZINC000067675645 369724101 /nfs/dbraw/zinc/72/41/01/369724101.db2.gz QWLGHKPHDMYXSW-UHFFFAOYSA-N 0 0 290.370 3.375 50 30 CGEARN CC1(C)C[C@H](c2cc(-c3ccc[nH]3)nc(N)c2C#N)CCO1 ZINC000071763012 369808450 /nfs/dbraw/zinc/80/84/50/369808450.db2.gz HOOKYPRQBIFPRZ-LLVKDONJSA-N 0 0 296.374 3.203 50 30 CGEARN CCN(Cc1ccc(C#N)cc1F)C(=O)C(C)(C)C ZINC000070257246 369793532 /nfs/dbraw/zinc/79/35/32/369793532.db2.gz YZYKVWKDTHDRBX-UHFFFAOYSA-N 0 0 262.328 3.092 50 30 CGEARN N#Cc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@H]32)c1 ZINC000076085512 369928415 /nfs/dbraw/zinc/92/84/15/369928415.db2.gz IMAIUUMKXWNEDS-HZPDHXFCSA-N 0 0 283.375 3.032 50 30 CGEARN CCCNc1ccc(C#N)cc1NC(=O)c1oc(C)nc1C ZINC000089960227 370054021 /nfs/dbraw/zinc/05/40/21/370054021.db2.gz YFKVYPCOMUBOJU-UHFFFAOYSA-N 0 0 298.346 3.237 50 30 CGEARN O=C(ON=C1C2CC3CC(C2)CC1C3)c1ccco1 ZINC000095115829 370176635 /nfs/dbraw/zinc/17/66/35/370176635.db2.gz MOABWUZIRAPROP-UHFFFAOYSA-N 0 0 259.305 3.249 50 30 CGEARN N#CCCN(Cc1ccco1)Cc1ccc(C#N)cc1F ZINC000095406650 370184379 /nfs/dbraw/zinc/18/43/79/370184379.db2.gz RCQZKAVFSZSTGW-UHFFFAOYSA-N 0 0 283.306 3.206 50 30 CGEARN CCn1nc(C)c(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)c1C ZINC000097296585 370238544 /nfs/dbraw/zinc/23/85/44/370238544.db2.gz HFKHWTYNYUCUJL-KTKRTIGZSA-N 0 0 299.330 3.324 50 30 CGEARN COc1ccc(OC)c(/C=N/c2ccc(NC(C)=O)cc2)c1 ZINC000100325110 370277253 /nfs/dbraw/zinc/27/72/53/370277253.db2.gz BMAJDHSGCPRMFV-WOJGMQOQSA-N 0 0 298.342 3.413 50 30 CGEARN Cc1csc([C@@H](C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076764142 541911894 /nfs/dbraw/zinc/91/18/94/541911894.db2.gz HQMIHPWGZQWDHE-LBPRGKRZSA-N 0 0 281.340 3.423 50 30 CGEARN Cc1cc(NC(=O)[C@@H]2CCCc3cccnc32)c[nH]c1=O ZINC000328595990 374369010 /nfs/dbraw/zinc/36/90/10/374369010.db2.gz MPKREJNSRMKZMG-CYBMUJFWSA-N 0 0 283.331 3.199 50 30 CGEARN CCO/C=C/C(=O)c1ccccc1Br ZINC000082545899 541929303 /nfs/dbraw/zinc/92/93/03/541929303.db2.gz PZJOWFCFVCQKCK-BQYQJAHWSA-N 0 0 255.111 3.182 50 30 CGEARN CCOC1=N/C(=C/c2ccccc2Cl)C(=O)S1 ZINC000085389260 541936218 /nfs/dbraw/zinc/93/62/18/541936218.db2.gz NISFQMGQRWNEOS-JXMROGBWSA-N 0 0 267.737 3.347 50 30 CGEARN O=C1CC(=O)CC(c2cccc(Br)c2)C1 ZINC000221525790 376218062 /nfs/dbraw/zinc/21/80/62/376218062.db2.gz WNZGNFLEBFRRDB-VIFPVBQESA-N 0 0 267.122 3.338 50 30 CGEARN N#Cc1cccc(/C=C\c2ccc([N+](=O)[O-])cn2)c1 ZINC000222090311 376229694 /nfs/dbraw/zinc/22/96/94/376229694.db2.gz RMMFJIKYUZXEOT-PLNGDYQASA-N 0 0 251.245 3.032 50 30 CGEARN N#Cc1ccc(OC(F)(F)F)cc1OC(F)F ZINC000263622716 190070295 /nfs/dbraw/zinc/07/02/95/190070295.db2.gz AERDEPSEJGFTMN-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN CC(/C=C\c1ccccc1)=Nn1c(C)cc(C)c(C#N)c1=O ZINC000252460235 377623461 /nfs/dbraw/zinc/62/34/61/377623461.db2.gz CTPBOEUASSNWDP-QFVZLGLLSA-N 0 0 291.354 3.274 50 30 CGEARN Cc1c(N=Cc2cccc(O)c2O)cccc1[N+](=O)[O-] ZINC000252461199 377624121 /nfs/dbraw/zinc/62/41/21/377624121.db2.gz LFFUVOIVYZBEIM-UHFFFAOYSA-N 0 0 272.260 3.065 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1N=Cc1cccc(O)c1O ZINC000252460480 377624327 /nfs/dbraw/zinc/62/43/27/377624327.db2.gz FSPIYLYXWZJQRE-UHFFFAOYSA-N 0 0 272.260 3.065 50 30 CGEARN Cc1cccc(C=Nc2ccc3n[nH]cc3c2)c1O ZINC000253532088 377697605 /nfs/dbraw/zinc/69/76/05/377697605.db2.gz KUQMXOWNPJZRST-UHFFFAOYSA-N 0 0 251.289 3.328 50 30 CGEARN CCCCC[C@H]1CC(=NO)C=C(C)[C@H]1C(=O)OC ZINC000254809187 377713619 /nfs/dbraw/zinc/71/36/19/377713619.db2.gz XZYFNMUHJRGSML-WCQYABFASA-N 0 0 253.342 3.152 50 30 CGEARN Fc1ccc(C=NNC(=S)Nc2ccccc2)cc1 ZINC000254846357 377714930 /nfs/dbraw/zinc/71/49/30/377714930.db2.gz XGDGKLGXGAALNB-UHFFFAOYSA-N 0 0 273.336 3.146 50 30 CGEARN CC(=NOCc1ccccc1)c1ccc(-n2cncn2)cc1 ZINC000254383505 377705900 /nfs/dbraw/zinc/70/59/00/377705900.db2.gz JLWLBWHBLCGJLX-UHFFFAOYSA-N 0 0 292.342 3.208 50 30 CGEARN N#Cc1ccc(CON=Cc2cccc(F)c2)cc1 ZINC000254592325 377708935 /nfs/dbraw/zinc/70/89/35/377708935.db2.gz FNHRXAANCPWWOE-UHFFFAOYSA-N 0 0 254.264 3.248 50 30 CGEARN N#Cc1ccc(OCCON=Cc2cccs2)cc1 ZINC000254533306 377709962 /nfs/dbraw/zinc/70/99/62/377709962.db2.gz QQTPKAQGODWQFM-UHFFFAOYSA-N 0 0 272.329 3.049 50 30 CGEARN N#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000000065775 169524189 /nfs/dbraw/zinc/52/41/89/169524189.db2.gz AYQAFJSIDQJECR-RIYZIHGNSA-N 0 0 257.274 3.279 50 30 CGEARN CCc1csc([C@@H]2CCCN(c3cc(C#N)ccn3)C2)n1 ZINC000283736067 380085403 /nfs/dbraw/zinc/08/54/03/380085403.db2.gz IKXMJCZJEFXDPS-CYBMUJFWSA-N 0 0 298.415 3.356 50 30 CGEARN CC1(C)O[C@@H]1COc1cc(=O)oc2cc3occc3cc12 ZINC000000225572 169579877 /nfs/dbraw/zinc/57/98/77/169579877.db2.gz NUCBCBCPICFGMZ-CQSZACIVSA-N 0 0 286.283 3.095 50 30 biogenic CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccc([N+](=O)[O-])cc1 ZINC000000346873 285019322 /nfs/dbraw/zinc/01/93/22/285019322.db2.gz DFDZATIUTSXUPX-UHFFFAOYSA-N 0 0 279.251 3.057 50 30 CGEARN CC(C)C[C@H](C#N)NC(=O)CCCc1ccccc1 ZINC000069563370 256878000 /nfs/dbraw/zinc/87/80/00/256878000.db2.gz SQIYBIDOWDSSBE-OAHLLOKOSA-N 0 0 258.365 3.064 50 30 CGEARN COc1cccc(-c2nn(-c3ccccc3)cc2C#N)c1 ZINC000000619665 169676763 /nfs/dbraw/zinc/67/67/63/169676763.db2.gz VVGQVRQNBKLNKR-UHFFFAOYSA-N 0 0 275.311 3.420 50 30 CGEARN C/N=C1\S/C(=C\c2cccn2-c2ccccc2)C(=O)N1C ZINC000017167402 391934880 /nfs/dbraw/zinc/93/48/80/391934880.db2.gz IJZGGIGWVYUHOO-SJKKTQPASA-N 0 0 297.383 3.009 50 30 CGEARN N#CCN(C(=O)CCCc1c[nH]c2ccccc12)C1CC1 ZINC000048300745 391996643 /nfs/dbraw/zinc/99/66/43/391996643.db2.gz MMXHJAHUNXPAMI-UHFFFAOYSA-N 0 0 281.359 3.005 50 30 CGEARN N#CCCN(Cc1cccnc1)C(=O)c1ccccc1Cl ZINC000058004508 392111008 /nfs/dbraw/zinc/11/10/08/392111008.db2.gz UXOPUCDBMANKSN-UHFFFAOYSA-N 0 0 299.761 3.291 50 30 CGEARN C/C=N\N(C)c1cc(C(F)(F)F)cc(Cl)n1 ZINC000091695046 392231358 /nfs/dbraw/zinc/23/13/58/392231358.db2.gz QZNOLDNIKHUKHN-BNNQUZSASA-N 0 0 251.639 3.196 50 30 CGEARN C#CCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000096300345 392248005 /nfs/dbraw/zinc/24/80/05/392248005.db2.gz WVWNQUIGNHTEJW-UHFFFAOYSA-N 0 0 277.323 3.158 50 30 CGEARN CCn1nc(C)c(/C=C2/Cc3c(cccc3F)C2=O)c1C ZINC000096403743 392248866 /nfs/dbraw/zinc/24/88/66/392248866.db2.gz GQTWYNIJJQABPF-WQLSENKSSA-N 0 0 284.334 3.481 50 30 CGEARN C=CCO[C@@H](C)C(=O)NC1(c2cccc(Cl)c2)CC1 ZINC000096419224 392252700 /nfs/dbraw/zinc/25/27/00/392252700.db2.gz FCKKVTIBYLPUFW-NSHDSACASA-N 0 0 279.767 3.036 50 30 CGEARN Cc1csc([C@H](C#N)C(=O)c2cccc(N(C)C)c2)n1 ZINC000390833630 392927921 /nfs/dbraw/zinc/92/79/21/392927921.db2.gz KNPLKBVDQMMBMW-CYBMUJFWSA-N 0 0 285.372 3.008 50 30 CGEARN N#Cc1c(CN2CCOc3ccccc32)cn2ccccc12 ZINC000084582899 135033591 /nfs/dbraw/zinc/03/35/91/135033591.db2.gz NRZMNBWXYSNECB-UHFFFAOYSA-N 0 0 289.338 3.210 50 30 CGEARN C[C@]1(C#N)CCCN(Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000670446652 543155217 /nfs/dbraw/zinc/15/52/17/543155217.db2.gz GVHPRERYVARONA-QGZVFWFLSA-N 0 0 298.365 3.341 50 30 CGEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)c2cccs2)o1 ZINC000103503179 397648991 /nfs/dbraw/zinc/64/89/91/397648991.db2.gz FAFDTASHERKPPG-NNNHXZLVSA-N 0 0 285.324 3.255 50 30 CGEARN CCOC(=O)c1ccccc1/N=C\c1ccccc1O ZINC000044835710 397620205 /nfs/dbraw/zinc/62/02/05/397620205.db2.gz LMLMAMKUGATGPZ-BOPFTXTBSA-N 0 0 269.300 3.320 50 30 CGEARN COc1ccc(NC(C)=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000000294349 286336428 /nfs/dbraw/zinc/33/64/28/286336428.db2.gz QMXDWZGZJRBLMU-UHFFFAOYSA-N 0 0 287.359 3.339 50 30 CGEARN C[C@H](Sc1ccncc1)C(=O)Nc1cccc(C#N)c1 ZINC000094614237 165352420 /nfs/dbraw/zinc/35/24/20/165352420.db2.gz XCMSDARGORDKIT-NSHDSACASA-N 0 0 283.356 3.073 50 30 CGEARN Cc1nnc(SCc2cc(F)ccc2C#N)c(C#N)c1C ZINC000182707752 165705189 /nfs/dbraw/zinc/70/51/89/165705189.db2.gz HEIQHHBMZFNPNY-UHFFFAOYSA-N 0 0 298.346 3.268 50 30 CGEARN CCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N ZINC000001964986 169764813 /nfs/dbraw/zinc/76/48/13/169764813.db2.gz XQINQOIWOGKJIP-UHFFFAOYSA-N 0 0 294.376 3.234 50 30 CGEARN Fc1ccc(NC(=S)N/N=C/c2ccccc2)cc1 ZINC000002506467 169796603 /nfs/dbraw/zinc/79/66/03/169796603.db2.gz JVZMDPNTTAXIAO-MHWRWJLKSA-N 0 0 273.336 3.146 50 30 CGEARN N#CCCCC(=O)c1cccc(Br)c1 ZINC000002567550 169810462 /nfs/dbraw/zinc/81/04/62/169810462.db2.gz IDFOKMZILFRNAC-UHFFFAOYSA-N 0 0 252.111 3.326 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]1c1ccccc1 ZINC000004836834 170026395 /nfs/dbraw/zinc/02/63/95/170026395.db2.gz FDCGKNUONSNXOF-ZUQFGZKASA-N 0 0 295.294 3.317 50 30 CGEARN CCOc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 ZINC000004839688 170027265 /nfs/dbraw/zinc/02/72/65/170027265.db2.gz JQRICRVVEGJJCQ-UHFFFAOYSA-N 0 0 284.290 3.348 50 30 CGEARN Cc1cc2c(nc(N=NCc3ccc(F)cc3)nc2C)o1 ZINC000004844063 170029042 /nfs/dbraw/zinc/02/90/42/170029042.db2.gz RAOKFUAWDIEFSY-CAOOACKPSA-N 0 0 284.294 3.425 50 30 CGEARN Oc1ccc2ccccc2c1CN=Nc1nccs1 ZINC000005010212 170055202 /nfs/dbraw/zinc/05/52/02/170055202.db2.gz ZCWXMSGNHAXDPG-SXGWCWSVSA-N 0 0 269.329 3.448 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)o1 ZINC000005322605 170085551 /nfs/dbraw/zinc/08/55/51/170085551.db2.gz YWGAZAVYOUBZMH-CMDGGOBGSA-N 0 0 252.273 3.360 50 30 CGEARN C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000005480624 170103624 /nfs/dbraw/zinc/10/36/24/170103624.db2.gz DHKVYFWSJVHOHI-INIZCTEOSA-N 0 0 280.327 3.106 50 30 CGEARN C=CCN(CC=C)C(=O)COc1ccc(Cl)cc1C ZINC000005535366 170110161 /nfs/dbraw/zinc/11/01/61/170110161.db2.gz JYNUDPBRLNGBEL-UHFFFAOYSA-N 0 0 279.767 3.228 50 30 CGEARN O/N=C(/NCc1ccccc1)c1cccc(Cl)c1 ZINC000005872355 170149327 /nfs/dbraw/zinc/14/93/27/170149327.db2.gz KVBXTCUDAZRFAU-UHFFFAOYSA-N 0 0 260.724 3.266 50 30 CGEARN CCCOc1cc(Br)c(/C=N/O)cc1OC ZINC000005952101 170161742 /nfs/dbraw/zinc/16/17/42/170161742.db2.gz ULFKESQEBHYWKI-NTUHNPAUSA-N 0 0 288.141 3.055 50 30 CGEARN C=CCN(CC=C)C(=O)[C@@H](CC)Oc1ccccc1 ZINC000006119745 170177489 /nfs/dbraw/zinc/17/74/89/170177489.db2.gz UXHZEPNTKPDSAN-OAHLLOKOSA-N 0 0 259.349 3.045 50 30 CGEARN COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1O ZINC000006337845 170193610 /nfs/dbraw/zinc/19/36/10/170193610.db2.gz UGALONJZKMSXDU-ONNFQVAWSA-N 0 0 297.354 3.363 50 30 CGEARN CCn1ncc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C ZINC000006490053 170206220 /nfs/dbraw/zinc/20/62/20/170206220.db2.gz OSOSZWVETUTWGQ-RMKNXTFCSA-N 0 0 285.303 3.016 50 30 CGEARN C#CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000006746966 170239460 /nfs/dbraw/zinc/23/94/60/170239460.db2.gz XLIVMHKEGMDJIH-AWEZNQCLSA-N 0 0 279.339 3.190 50 30 CGEARN Cc1cccc(NC(=O)CSc2ncccc2C#N)c1C ZINC000007051406 170264396 /nfs/dbraw/zinc/26/43/96/170264396.db2.gz VPQRCYFBENHRGM-UHFFFAOYSA-N 0 0 297.383 3.301 50 30 CGEARN N#Cc1cccc(COC(=O)c2ccc(Cl)cc2O)c1 ZINC000007199460 170271009 /nfs/dbraw/zinc/27/10/09/170271009.db2.gz GHGTZVVOYWIDIY-UHFFFAOYSA-N 0 0 287.702 3.274 50 30 CGEARN N#Cc1cccc(NC(=O)c2ccccc2OC(F)F)c1 ZINC000007265419 170275439 /nfs/dbraw/zinc/27/54/39/170275439.db2.gz RAZMWZQCANJBPA-UHFFFAOYSA-N 0 0 288.253 3.412 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1OC ZINC000009117995 170364134 /nfs/dbraw/zinc/36/41/34/170364134.db2.gz GZSFEEVYOCILRU-UHFFFAOYSA-N 0 0 298.342 3.216 50 30 CGEARN C[C@H](CC#N)n1nc2c(c1C(F)(F)F)CCCC2 ZINC000012395616 170484303 /nfs/dbraw/zinc/48/43/03/170484303.db2.gz AYSPXLZWTUNSRM-MRVPVSSYSA-N 0 0 257.259 3.255 50 30 CGEARN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C ZINC000013402197 170548086 /nfs/dbraw/zinc/54/80/86/170548086.db2.gz OMNJXFSXEYYSRY-JYRVWZFOSA-N 0 0 280.284 3.337 50 30 CGEARN Cc1ccc(C(=O)C=CNc2cccc([N+](=O)[O-])c2)o1 ZINC000018250016 170749255 /nfs/dbraw/zinc/74/92/55/170749255.db2.gz VGTLCPZHPWINDD-BQYQJAHWSA-N 0 0 272.260 3.305 50 30 CGEARN CCc1c(C#N)c(N)nc(SCc2ccccc2)c1C#N ZINC000020841219 171275694 /nfs/dbraw/zinc/27/56/94/171275694.db2.gz PGUDRZIFZXFYHC-UHFFFAOYSA-N 0 0 294.383 3.262 50 30 CGEARN COc1cc2ccccc2cc1C(=O)OCCCC#N ZINC000021712443 171319398 /nfs/dbraw/zinc/31/93/98/171319398.db2.gz HLCDZJMQJNROQE-UHFFFAOYSA-N 0 0 269.300 3.309 50 30 CGEARN Oc1ccc(Cl)cc1/C=N/Cc1ccc2c(c1)OCO2 ZINC000022726618 171396962 /nfs/dbraw/zinc/39/69/62/171396962.db2.gz LLJRHBQYFHAHLR-CAOOACKPSA-N 0 0 289.718 3.393 50 30 CGEARN Cc1cc2ncn(C[C@@H](C#N)CCC#N)c2cc1C ZINC000024097764 171431881 /nfs/dbraw/zinc/43/18/81/171431881.db2.gz HYAPWNJLQXRFOQ-CYBMUJFWSA-N 0 0 252.321 3.097 50 30 CGEARN COc1ccc(CCNc2oc(C(C)C)nc2C#N)cc1 ZINC000026779540 171499122 /nfs/dbraw/zinc/49/91/22/171499122.db2.gz BUUYELZQEPJVJY-UHFFFAOYSA-N 0 0 285.347 3.333 50 30 CGEARN COc1ccc(C=C(C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1 ZINC000033394286 171789177 /nfs/dbraw/zinc/78/91/77/171789177.db2.gz IIIYBFLTPWHVGS-BENRWUELSA-N 0 0 297.354 3.287 50 30 CGEARN C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F ZINC000034164307 171833207 /nfs/dbraw/zinc/83/32/07/171833207.db2.gz ICDUEGOPUWNJNF-HQYXKAPLSA-N 0 0 251.154 3.071 50 30 CGEARN COC(=O)c1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1 ZINC000035301443 172115413 /nfs/dbraw/zinc/11/54/13/172115413.db2.gz ICURPCVKTUIWLY-WCIBSUBMSA-N 0 0 282.295 3.075 50 30 CGEARN Cc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c1 ZINC000039972089 174180129 /nfs/dbraw/zinc/18/01/29/174180129.db2.gz YWMDVXWYLXFXBY-YOEHRIQHSA-N 0 0 287.407 3.158 50 30 CGEARN COc1ccc(OC)c([C@@H](C)Nc2ccc(C#N)cn2)c1 ZINC000040024870 174183648 /nfs/dbraw/zinc/18/36/48/174183648.db2.gz IPZDBWCBDKKJKG-LLVKDONJSA-N 0 0 283.331 3.144 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000040357700 174245749 /nfs/dbraw/zinc/24/57/49/174245749.db2.gz HLDAIYAWKLLPDE-LBPRGKRZSA-N 0 0 271.147 3.415 50 30 CGEARN CC[C@](C)(C#N)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000040357702 174245791 /nfs/dbraw/zinc/24/57/91/174245791.db2.gz HLDAIYAWKLLPDE-GFCCVEGCSA-N 0 0 271.147 3.415 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000040358310 174245852 /nfs/dbraw/zinc/24/58/52/174245852.db2.gz XTVUWUUARYOTSH-LBPRGKRZSA-N 0 0 270.254 3.127 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)Cc1cccc2ccccc21 ZINC000040358258 174245921 /nfs/dbraw/zinc/24/59/21/174245921.db2.gz RFJCNSTYOLWPHY-KRWDZBQOSA-N 0 0 266.344 3.191 50 30 CGEARN C#Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1 ZINC000043986428 175134641 /nfs/dbraw/zinc/13/46/41/175134641.db2.gz IOMLSNUWLIBUNW-UHFFFAOYSA-N 0 0 276.339 3.258 50 30 CGEARN N#CC1(C(=O)Nc2cccc([N+](=O)[O-])c2)CCCCC1 ZINC000044385663 175169796 /nfs/dbraw/zinc/16/97/96/175169796.db2.gz YVHWTAFKAFNAFU-UHFFFAOYSA-N 0 0 273.292 3.007 50 30 CGEARN Cc1cc(C#N)ccc1Oc1nc2ccccn2c1[N+](=O)[O-] ZINC000060349578 175637057 /nfs/dbraw/zinc/63/70/57/175637057.db2.gz IGFDDFHDNSMQJJ-UHFFFAOYSA-N 0 0 294.270 3.215 50 30 CGEARN C[C@H](c1ccccn1)N(C)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000071904138 176295024 /nfs/dbraw/zinc/29/50/24/176295024.db2.gz FVCMXHNAJGLUBR-LLVKDONJSA-N 0 0 282.303 3.059 50 30 CGEARN N#Cc1cccc(C(=O)NCc2ccc(F)cc2Cl)c1 ZINC000072331663 176370109 /nfs/dbraw/zinc/37/01/09/176370109.db2.gz IDBISQDEONJELB-UHFFFAOYSA-N 0 0 288.709 3.281 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1cncc(Cl)c1 ZINC000077986031 177314783 /nfs/dbraw/zinc/31/47/83/177314783.db2.gz IPGSRQQHTCEGKM-UHFFFAOYSA-N 0 0 275.651 3.307 50 30 CGEARN N#C[C@H]1CCCC[C@H]1OC(=O)c1ccc(Br)o1 ZINC000078612150 177359888 /nfs/dbraw/zinc/35/98/88/177359888.db2.gz OLWGANNWSMYBEX-RKDXNWHRSA-N 0 0 298.136 3.281 50 30 CGEARN CCc1nc(CN(C)c2snc(Cl)c2C#N)cs1 ZINC000049056477 416465889 /nfs/dbraw/zinc/46/58/89/416465889.db2.gz KDEWMRXECNRYCD-UHFFFAOYSA-N 0 0 298.824 3.323 50 30 CGEARN COc1cccc(/C=C/C(=O)c2scnc2C)c1OC ZINC000048374985 416449107 /nfs/dbraw/zinc/44/91/07/416449107.db2.gz LDJMZDRLOKQUJG-BQYQJAHWSA-N 0 0 289.356 3.365 50 30 CGEARN Cc1ccccc1CC(=O)N(C)Cc1cccc(C#N)c1 ZINC000045244338 260650518 /nfs/dbraw/zinc/65/05/18/260650518.db2.gz NQACBECCTBKXLP-UHFFFAOYSA-N 0 0 278.355 3.068 50 30 CGEARN CCC[C@H]1Cc2nc(N3CCCCC3)c(C#N)cc2CO1 ZINC000019873269 276050894 /nfs/dbraw/zinc/05/08/94/276050894.db2.gz KRNAFDDKNWHFKO-HNNXBMFYSA-N 0 0 285.391 3.185 50 30 CGEARN COc1ccccc1/C=C1\Nc2ccccc2C1=O ZINC000102000413 278045434 /nfs/dbraw/zinc/04/54/34/278045434.db2.gz AMADAXZXHSENCM-UVTDQMKNSA-N 0 0 251.285 3.345 50 30 CGEARN CSc1nc2cc(C)nn2c(-c2ccccc2)c1C#N ZINC000000166083 278179646 /nfs/dbraw/zinc/17/96/46/278179646.db2.gz DLNAGVCUENRBBJ-UHFFFAOYSA-N 0 0 280.356 3.298 50 30 CGEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C ZINC000000199184 278684397 /nfs/dbraw/zinc/68/43/97/278684397.db2.gz ZTEKRLVEYBSFJE-UHFFFAOYSA-N 0 0 265.312 3.105 50 30 CGEARN Cc1cccc(-c2nc(C#N)c(N3CCCC3)o2)c1 ZINC000000551179 278908656 /nfs/dbraw/zinc/90/86/56/278908656.db2.gz OTPDKFUEVUSUML-UHFFFAOYSA-N 0 0 253.305 3.122 50 30 CGEARN Cc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1 ZINC000000065782 280725141 /nfs/dbraw/zinc/72/51/41/280725141.db2.gz CKGJOGLOTWCLBZ-STQMWFEESA-N 0 0 297.358 3.135 50 30 CGEARN N#Cc1c(=O)[nH]c2c(c1-c1ccccc1Cl)CCCC2 ZINC000041460068 294857356 /nfs/dbraw/zinc/85/73/56/294857356.db2.gz GAZGDRABFSOALO-UHFFFAOYSA-N 0 0 284.746 3.446 50 30 CGEARN N#Cc1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F ZINC000002766482 294995596 /nfs/dbraw/zinc/99/55/96/294995596.db2.gz JCBOAHVVJHFONJ-WPRPVWTQSA-N 0 0 282.225 3.008 50 30 CGEARN CCC(=O)[C@@H](C#N)c1ccccc1Br ZINC000055333516 330381555 /nfs/dbraw/zinc/38/15/55/330381555.db2.gz SVZQULITDZYWAQ-VIFPVBQESA-N 0 0 252.111 3.035 50 30 CGEARN CSc1ccc(/C=C\C(=O)N2CCC(C#N)CC2)cc1 ZINC000222051491 518175379 /nfs/dbraw/zinc/17/53/79/518175379.db2.gz DRGKALNDLUDLOT-DAXSKMNVSA-N 0 0 286.400 3.184 50 30 CGEARN C#CCCC(=O)N(CC=C)Cc1cccc(OCC)c1 ZINC000055168405 518247766 /nfs/dbraw/zinc/24/77/66/518247766.db2.gz HVLQJVVYAJXNMS-UHFFFAOYSA-N 0 0 271.360 3.013 50 30 CGEARN C#CCN(C(=O)Nc1nc(C)c(C)o1)C1CCCCC1 ZINC000049444459 518253044 /nfs/dbraw/zinc/25/30/44/518253044.db2.gz OHKVFDHDMHAACX-UHFFFAOYSA-N 0 0 275.352 3.091 50 30 CGEARN c1sc(N=NCc2cccnc2)nc1-c1cccnc1 ZINC000005031431 518376099 /nfs/dbraw/zinc/37/60/99/518376099.db2.gz DIIYANYDYYJPEY-CAOOACKPSA-N 0 0 281.344 3.046 50 30 CGEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCCCO1 ZINC000067975406 518691254 /nfs/dbraw/zinc/69/12/54/518691254.db2.gz NTKYJMZMQBDQLU-AWEZNQCLSA-N 0 0 263.381 3.069 50 30 CGEARN C=CCNC(=O)c1ccc(-c2cccc(C(C)=O)c2)o1 ZINC000067872669 518933512 /nfs/dbraw/zinc/93/35/12/518933512.db2.gz YVBIBXBASFGDEZ-UHFFFAOYSA-N 0 0 269.300 3.065 50 30 CGEARN C=CCO[C@H](C)C(=O)N[C@H](c1ccc(OC)cc1)C(C)C ZINC000058087621 518999290 /nfs/dbraw/zinc/99/92/90/518999290.db2.gz PXWHMWPFMLBDDB-CJNGLKHVSA-N 0 0 291.391 3.100 50 30 CGEARN CCN(Cc1nc2cc(Cl)ccc2n1C)C[C@H](C)C#N ZINC000049236499 521454459 /nfs/dbraw/zinc/45/44/59/521454459.db2.gz IAENLHOMYXPAAL-LLVKDONJSA-N 0 0 290.798 3.208 50 30 CGEARN Cc1ccc(CNC(=O)NCC#Cc2ccccc2)c(C)c1 ZINC000056384776 524525145 /nfs/dbraw/zinc/52/51/45/524525145.db2.gz LRQWQAQAQGNJNS-UHFFFAOYSA-N 0 0 292.382 3.154 50 30 CGEARN COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)C2CC2)cc1 ZINC000012350456 525428229 /nfs/dbraw/zinc/42/82/29/525428229.db2.gz DXYXCZMVQSUPJD-HGHQNMJOSA-N 0 0 273.332 3.128 50 30 CGEARN C[C@H](SCC(=O)NCCC#N)c1ccc(Cl)cc1 ZINC000049462817 525973624 /nfs/dbraw/zinc/97/36/24/525973624.db2.gz ZGQFYQDSPMLUAI-JTQLQIEISA-N 0 0 282.796 3.164 50 30 CGEARN Oc1ccc(C=NNc2nc3ccccc3[nH]2)cc1Cl ZINC000051075703 526339252 /nfs/dbraw/zinc/33/92/52/526339252.db2.gz GLKUUHZQACXEFC-PXNMLYILSA-N 0 0 286.722 3.368 50 30 CGEARN CC(C)Cc1nnc([C@@H](C)Oc2cccc(C#N)c2)o1 ZINC000096447905 528679593 /nfs/dbraw/zinc/67/95/93/528679593.db2.gz MNIMRBOVHDTTCK-LLVKDONJSA-N 0 0 271.320 3.280 50 30 CGEARN C=C(C)COc1ccccc1NC(=O)c1ccnn1CC ZINC000952986402 613353936 /nfs/dbraw/zinc/35/39/36/613353936.db2.gz ZRTNBMQROZMMKG-UHFFFAOYSA-N 0 0 285.347 3.110 50 30 CGEARN Cc1ccc(C(=O)/C=C\c2cc(C#N)n(C)c2C)o1 ZINC000048557296 619508913 /nfs/dbraw/zinc/50/89/13/619508913.db2.gz JOASBONMBRVGQD-WAYWQWQTSA-N 0 0 254.289 3.003 50 30 CGEARN N#CCCn1ncc2c1/C(=C\c1cccc([N+](=O)[O-])c1)CC2 ZINC000033695357 624391694 /nfs/dbraw/zinc/39/16/94/624391694.db2.gz VXKPHRARSAICNP-LCYFTJDESA-N 0 0 294.314 3.192 50 30 CGEARN Cc1nc(C)c(/C=C/C(=O)c2coc(C(C)C)n2)o1 ZINC000864087318 629763247 /nfs/dbraw/zinc/76/32/47/629763247.db2.gz SNEOLQJAGQSNHV-AATRIKPKSA-N 0 0 260.293 3.299 50 30 CGEARN Cc1ccc(/C=C2/CCn3ccnc3C2=O)c(C)c1 ZINC000864086093 629764298 /nfs/dbraw/zinc/76/42/98/629764298.db2.gz BIXURJLBKCKGIU-UVTDQMKNSA-N 0 0 252.317 3.170 50 30 CGEARN Cc1ccc(NC=C2C(=O)c3ccccc3N(C)C2=O)cc1 ZINC000103880593 637989892 /nfs/dbraw/zinc/98/98/92/637989892.db2.gz AUKYHHULBSTGMV-PTNGSMBKSA-N 0 0 292.338 3.150 50 30 CGEARN C/C(=C/C(=O)C(F)(F)F)N(C)CCOc1ccccc1 ZINC000105209689 638160882 /nfs/dbraw/zinc/16/08/82/638160882.db2.gz JOPVJOLKPYVMFM-KHPPLWFESA-N 0 0 287.281 3.032 50 30 CGEARN N#Cc1ccc(C(=O)N2CC[C@@H](c3cccs3)C2)cc1 ZINC000826779389 638209537 /nfs/dbraw/zinc/20/95/37/638209537.db2.gz PWZRXXRXYCCECV-CQSZACIVSA-N 0 0 282.368 3.249 50 30 CGEARN Cc1c(/C=C\C(=O)c2cccs2)cc(C#N)n1C ZINC000078281294 640298691 /nfs/dbraw/zinc/29/86/91/640298691.db2.gz NVIIZOILVCXIKM-WAYWQWQTSA-N 0 0 256.330 3.163 50 30 CGEARN C#CCCC1(CCC(=O)N2CCC[C@@H]2c2ccccn2)N=N1 ZINC000952883632 800687287 /nfs/dbraw/zinc/68/72/87/800687287.db2.gz VWWKPSXUCUPCEU-OAHLLOKOSA-N 0 0 296.374 3.101 50 30 CGEARN Cc1ccc(O)c(C=Nc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC001505840562 937987285 /nfs/dbraw/zinc/98/72/85/937987285.db2.gz UISZCGMPFSSYCC-LZYBPNLTSA-N 0 0 267.288 3.033 50 30 CGEARN C=CCN(Cc1ccc(C)cc1)C(=O)C[C@@H]1CCCOC1 ZINC001506396709 937989633 /nfs/dbraw/zinc/98/96/33/937989633.db2.gz JQBWGMODUMXTOM-KRWDZBQOSA-N 0 0 287.403 3.326 50 30 CGEARN COc1ccc(C(=O)C=CNc2cccc(O)c2)cc1OC ZINC000004180006 230368784 /nfs/dbraw/zinc/36/87/84/230368784.db2.gz MKTXDTGOZCANRW-CMDGGOBGSA-N 0 0 299.326 3.218 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Sc1ccncc1 ZINC000125127866 187171079 /nfs/dbraw/zinc/17/10/79/187171079.db2.gz VYGWRQNGQRYGTA-UHFFFAOYSA-N 0 0 257.274 3.013 50 30 CGEARN Cc1cccc(C2=N/C(=C/c3cccc(C#N)c3)C(=O)O2)c1 ZINC000096939580 185132777 /nfs/dbraw/zinc/13/27/77/185132777.db2.gz OLCRCNLNJKKQBB-MHWRWJLKSA-N 0 0 288.306 3.211 50 30 CGEARN N#C[C@@H]1CC[C@@H](OC(=O)c2cccc3ncccc32)C1 ZINC000097034356 185157800 /nfs/dbraw/zinc/15/78/00/185157800.db2.gz YZGAAZZREQZWMC-VXGBXAGGSA-N 0 0 266.300 3.084 50 30 CGEARN C=CC[C@](O)(c1ccccc1)[C@H](O)c1ccccc1 ZINC000006761233 344866073 /nfs/dbraw/zinc/86/60/73/344866073.db2.gz YXQNOLMZKFTNIV-SJORKVTESA-N 0 0 254.329 3.184 50 30 CGEARN CN(C)c1ccc(C=NNC(=S)Nc2ccccc2)cc1 ZINC000017041021 344886850 /nfs/dbraw/zinc/88/68/50/344886850.db2.gz HBLLYJOWYYMLSE-UHFFFAOYSA-N 0 0 298.415 3.073 50 30 CGEARN C=CCCCCOS(=O)(=O)c1ccc(C)cc1 ZINC000019799807 344890826 /nfs/dbraw/zinc/89/08/26/344890826.db2.gz QWGZFDYGOKJQAE-UHFFFAOYSA-N 0 0 254.351 3.057 50 30 CGEARN N#Cc1ccc(C(=O)N(CC2CCC2)c2ccccc2)nc1 ZINC000084244513 178831018 /nfs/dbraw/zinc/83/10/18/178831018.db2.gz JVQLLJRULAMYQW-UHFFFAOYSA-N 0 0 291.354 3.400 50 30 CGEARN COc1ccc(C(=O)/C=C/c2nc3ccccc3[nH]2)cc1 ZINC000071924183 345405275 /nfs/dbraw/zinc/40/52/75/345405275.db2.gz IBPFCWBJKUXEKO-ZHACJKMWSA-N 0 0 278.311 3.468 50 30 CGEARN O=C(/C=C/c1ncc[nH]1)c1c[nH]c2cc(Cl)ccc12 ZINC000071888704 345405467 /nfs/dbraw/zinc/40/54/67/345405467.db2.gz XYSZUGWOMXLDNT-ONEGZZNKSA-N 0 0 271.707 3.441 50 30 CGEARN N#Cc1cc(F)ccc1Cn1c(=O)ccc2ccccc21 ZINC000072292456 345408761 /nfs/dbraw/zinc/40/87/61/345408761.db2.gz ZBBVEWDPKRCKPK-UHFFFAOYSA-N 0 0 278.286 3.061 50 30 CGEARN C#Cc1cccc(NC(=O)Nc2ccccc2COC)c1 ZINC000075138301 345495885 /nfs/dbraw/zinc/49/58/85/345495885.db2.gz TYZURFGZDDKWNF-UHFFFAOYSA-N 0 0 280.327 3.458 50 30 CGEARN C=CCN(CC1CCCCC1)C(=O)[C@H]1CSCCS1 ZINC000170625855 346196115 /nfs/dbraw/zinc/19/61/15/346196115.db2.gz PYJSDVQFMIPQHW-CQSZACIVSA-N 0 0 299.505 3.430 50 30 CGEARN CC#CCSc1nc2nc(C)c(CCCC)c(C)n2n1 ZINC000170638392 346196300 /nfs/dbraw/zinc/19/63/00/346196300.db2.gz ZQFGOWGTRYLFGT-UHFFFAOYSA-N 0 0 288.420 3.199 50 30 CGEARN C[C@@H](c1ccccc1Cl)[S@@](=O)CCCC#N ZINC000195567897 346274232 /nfs/dbraw/zinc/27/42/32/346274232.db2.gz PIQNVECNLFRPRF-QFYYESIMSA-N 0 0 255.770 3.453 50 30 CGEARN O=[N+]([O-])c1ccc(F)c(N=Cc2ccccc2O)c1 ZINC000252463140 346391671 /nfs/dbraw/zinc/39/16/71/346391671.db2.gz ZDJDFGXUXIRJPJ-UHFFFAOYSA-N 0 0 260.224 3.190 50 30 CGEARN Cn1cnc2cc(/N=C/c3ccccc3[N+](=O)[O-])ccc21 ZINC000100269264 185710521 /nfs/dbraw/zinc/71/05/21/185710521.db2.gz RWXHDINSYVFVLM-CXUHLZMHSA-N 0 0 280.287 3.232 50 30 CGEARN CC(C)n1cncc1/C=C\C(=O)c1ccc2c(c1)CCO2 ZINC000606445370 348184880 /nfs/dbraw/zinc/18/48/80/348184880.db2.gz NMPUEPBLFRADNW-PLNGDYQASA-N 0 0 282.343 3.295 50 30 CGEARN CCc1nc2sccc2c(NCC(C)(C)C#N)n1 ZINC000611617816 348463483 /nfs/dbraw/zinc/46/34/83/348463483.db2.gz CBHKUWYLXIBTBB-UHFFFAOYSA-N 0 0 260.366 3.215 50 30 CGEARN C=C(C)CN(CC)C(=O)Nc1cc(F)c(OC)cc1F ZINC000155864581 188231325 /nfs/dbraw/zinc/23/13/25/188231325.db2.gz NQRFAXOIIFDXJA-UHFFFAOYSA-N 0 0 284.306 3.403 50 30 CGEARN N#Cc1cc(N2CC[C@]3(CCOC3)C2)ccc1C(F)(F)F ZINC000097145087 283107975 /nfs/dbraw/zinc/10/79/75/283107975.db2.gz NXFLPVFPNNRVND-AWEZNQCLSA-N 0 0 296.292 3.194 50 30 CGEARN N#Cc1cc2ccc(Br)cc2cc1C#N ZINC000000280727 283118061 /nfs/dbraw/zinc/11/80/61/283118061.db2.gz UERLNOIJNRUJKQ-UHFFFAOYSA-N 0 0 257.090 3.346 50 30 CGEARN N#Cc1ccc(C(=O)Nc2cccc3cccnc32)cc1 ZINC000014517688 283133631 /nfs/dbraw/zinc/13/36/31/283133631.db2.gz HMGAUCVONYDSPI-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN N#Cc1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000002766503 283245612 /nfs/dbraw/zinc/24/56/12/283245612.db2.gz BJSGDXPJYADLNY-WCBMZHEXSA-N 0 0 298.293 3.477 50 30 CGEARN C[C@H]1Oc2ccc(F)cc2N(Cc2ccc(C#N)cc2)C1=O ZINC000084885017 291246130 /nfs/dbraw/zinc/24/61/30/291246130.db2.gz VSVRCKSJZYCVFM-LLVKDONJSA-N 0 0 296.301 3.011 50 30 CGEARN CO/N=C/c1c(-c2ccccc2)nc2sccn12 ZINC000003029493 283705940 /nfs/dbraw/zinc/70/59/40/283705940.db2.gz WPPSRPBBYYJIKP-NTEUORMPSA-N 0 0 257.318 3.043 50 30 CGEARN CCSc1cc(CNc2cccc(C#N)n2)ccn1 ZINC000302474445 201459126 /nfs/dbraw/zinc/45/91/26/201459126.db2.gz WOJPQDIFJNRLDA-UHFFFAOYSA-N 0 0 270.361 3.072 50 30 CGEARN Cc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000000198771 368314171 /nfs/dbraw/zinc/31/41/71/368314171.db2.gz VGDKRGXGRUZAOV-UHFFFAOYSA-N 0 0 257.333 3.249 50 30 CGEARN COC(=O)c1ccc(/C=N/c2ccc(OC)c(OC)c2)cc1 ZINC000000226305 368319294 /nfs/dbraw/zinc/31/92/94/368319294.db2.gz CNCDFABUJAJQRF-WOJGMQOQSA-N 0 0 299.326 3.241 50 30 biogenic CGEARN N#Cc1cn(CC(=O)Nc2ccccc2F)c2ccccc12 ZINC000000054204 368278781 /nfs/dbraw/zinc/27/87/81/368278781.db2.gz ATGCXLIHOPWTLD-UHFFFAOYSA-N 0 0 293.301 3.291 50 30 CGEARN CCOc1ccc(/C=N/c2cccc(CO)c2)cc1 ZINC000000065630 368282146 /nfs/dbraw/zinc/28/21/46/368282146.db2.gz KYVIMDGTXXUANZ-GZTJUZNOSA-N 0 0 255.317 3.328 50 30 CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccccc1[N+](=O)[O-] ZINC000000076013 368282338 /nfs/dbraw/zinc/28/23/38/368282338.db2.gz LNZCOFHMUCVBOR-UHFFFAOYSA-N 0 0 279.251 3.057 50 30 CGEARN CCOc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1 ZINC000000077343 368282464 /nfs/dbraw/zinc/28/24/64/368282464.db2.gz FAGJXYGOFWZTEF-UHFFFAOYSA-N 0 0 293.322 3.460 50 30 CGEARN CN(C)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1 ZINC000000077315 368282584 /nfs/dbraw/zinc/28/25/84/368282584.db2.gz NQWBWOHZIJJRIV-UHFFFAOYSA-N 0 0 292.338 3.128 50 30 CGEARN N#Cc1ccc(/C=N/c2cccc(-c3ncon3)c2)cc1 ZINC000000107150 368292195 /nfs/dbraw/zinc/29/21/95/368292195.db2.gz GMVIOYTZBJOQEW-VCHYOVAHSA-N 0 0 274.283 3.359 50 30 CGEARN N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1 ZINC000000107584 368292652 /nfs/dbraw/zinc/29/26/52/368292652.db2.gz SRFCXARXGNGYMD-UHFFFAOYSA-N 0 0 297.788 3.247 50 30 CGEARN O=C1c2ccccc2C(=O)C(Nc2cccc(O)c2)=C1Cl ZINC000000118924 368294551 /nfs/dbraw/zinc/29/45/51/368294551.db2.gz XCMJGNUGOYSYEP-UHFFFAOYSA-N 0 0 299.713 3.334 50 30 CGEARN COc1ccc(-c2csc([S@](C)=O)c2C#N)cc1 ZINC000000124912 368295617 /nfs/dbraw/zinc/29/56/17/368295617.db2.gz GVQYVNGDGQNXJN-GOSISDBHSA-N 0 0 277.370 3.033 50 30 CGEARN COC(=O)c1scc(C)c1N=NC(C)C1CC1 ZINC000000254907 368325613 /nfs/dbraw/zinc/32/56/13/368325613.db2.gz HLRCWPXRACVTPN-MDWZMJQESA-N 0 0 252.339 3.041 50 30 CGEARN CCc1nc2sc(C#N)c(N)c2c2c1CCCC2 ZINC000000251477 368325900 /nfs/dbraw/zinc/32/59/00/368325900.db2.gz OOAFJNWLNXSWAY-UHFFFAOYSA-N 0 0 257.362 3.191 50 30 CGEARN CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C/c1ccccc1 ZINC000000265574 368328211 /nfs/dbraw/zinc/32/82/11/368328211.db2.gz KDCGPKQNBSVSIL-CMDGGOBGSA-N 0 0 281.311 3.074 50 30 CGEARN COc1ccccc1N(C(C)=O)c1nc(C)cc(C)c1C#N ZINC000000459699 368371466 /nfs/dbraw/zinc/37/14/66/368371466.db2.gz FQSVTQFYOMDXIP-UHFFFAOYSA-N 0 0 295.342 3.263 50 30 CGEARN Cc1ccc(C)c(NC(=O)[C@@H](C#N)Cc2cccnc2)c1 ZINC000000420106 368362648 /nfs/dbraw/zinc/36/26/48/368362648.db2.gz RQBIKXDJAAJBEN-OAHLLOKOSA-N 0 0 279.343 3.019 50 30 CGEARN COc1ccc(-c2nc(C)c(C#N)c(SC)n2)cc1 ZINC000000984405 368399143 /nfs/dbraw/zinc/39/91/43/368399143.db2.gz OZUVYCCFGUYVMA-UHFFFAOYSA-N 0 0 271.345 3.054 50 30 CGEARN C[C@H](C(=O)Nc1cccc(C#N)c1)c1ccc([N+](=O)[O-])cc1 ZINC000000472193 368374582 /nfs/dbraw/zinc/37/45/82/368374582.db2.gz ICYDFLQIFARLFZ-NSHDSACASA-N 0 0 295.298 3.209 50 30 CGEARN Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1 ZINC000000551488 368386558 /nfs/dbraw/zinc/38/65/58/368386558.db2.gz PXMLTOJLOSUBPM-UHFFFAOYSA-N 0 0 283.331 3.034 50 30 CGEARN COc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000000555929 368386900 /nfs/dbraw/zinc/38/69/00/368386900.db2.gz LDAHGPBJYPZXFA-UHFFFAOYSA-N 0 0 250.257 3.231 50 30 CGEARN N#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000000587045 368390070 /nfs/dbraw/zinc/39/00/70/368390070.db2.gz VALXRYJQHCZLMY-UHFFFAOYSA-N 0 0 265.228 3.130 50 30 CGEARN COc1ccnc(Oc2ccc(C)cc2C)c1C#N ZINC000001398105 368412001 /nfs/dbraw/zinc/41/20/01/368412001.db2.gz PDLPAEOCLUOJDT-UHFFFAOYSA-N 0 0 254.289 3.371 50 30 CGEARN C=CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001090601 368402659 /nfs/dbraw/zinc/40/26/59/368402659.db2.gz LENMMTAHLLIUMK-FLIBITNWSA-N 0 0 279.361 3.213 50 30 CGEARN C=CCSc1nc(=O)c2c3c(sc2[nH]1)CC[C@@H](C)C3 ZINC000002229662 368450247 /nfs/dbraw/zinc/45/02/47/368450247.db2.gz BQOQGZYKKVWNKH-MRVPVSSYSA-N 0 0 292.429 3.388 50 30 CGEARN C=CCn1c(CNC(=O)c2ccccc2)nc2ccccc21 ZINC000002695572 368472896 /nfs/dbraw/zinc/47/28/96/368472896.db2.gz DHPXWUAAQDYFAB-UHFFFAOYSA-N 0 0 291.354 3.152 50 30 CGEARN O=C1C=C(NCc2ccco2)C[C@H](c2ccccc2)C1 ZINC000004131602 368532607 /nfs/dbraw/zinc/53/26/07/368532607.db2.gz AJWJYBONRKVZBA-AWEZNQCLSA-N 0 0 267.328 3.400 50 30 CGEARN N#Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000003445513 368508010 /nfs/dbraw/zinc/50/80/10/368508010.db2.gz HUEXQINSMAGNAQ-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN C#CCSc1ncc(-c2ccc(Cl)cc2)n1C ZINC000003467913 368509316 /nfs/dbraw/zinc/50/93/16/368509316.db2.gz CHBFFMMUKCWBQE-UHFFFAOYSA-N 0 0 262.765 3.466 50 30 CGEARN CCCCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O ZINC000003492755 368510627 /nfs/dbraw/zinc/51/06/27/368510627.db2.gz BGFAKCWXSMFNHO-NSHDSACASA-N 0 0 287.388 3.201 50 30 CGEARN CC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000003611767 368516427 /nfs/dbraw/zinc/51/64/27/368516427.db2.gz HNRVOQWMMYXBTB-UHFFFAOYSA-N 0 0 282.255 3.461 50 30 CGEARN C[C@@H](Oc1ccc(/C=N/n2cnnc2)cc1)c1ccccc1 ZINC000004614446 368552762 /nfs/dbraw/zinc/55/27/62/368552762.db2.gz GXVBMGOHZDTUKM-XLTHYULKSA-N 0 0 292.342 3.300 50 30 CGEARN C=CCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N ZINC000004627890 368553551 /nfs/dbraw/zinc/55/35/51/368553551.db2.gz NFIFOFARXLJWHP-UHFFFAOYSA-N 0 0 295.795 3.065 50 30 CGEARN C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000004170677 368535437 /nfs/dbraw/zinc/53/54/37/368535437.db2.gz RDDSYYOLUXPPFA-UHFFFAOYSA-N 0 0 288.302 3.161 50 30 CGEARN C=CCN1C(=O)c2cccc3c(Cl)ccc(c32)C1=O ZINC000004424291 368546384 /nfs/dbraw/zinc/54/63/84/368546384.db2.gz CQTMNACJQGGQRV-UHFFFAOYSA-N 0 0 271.703 3.275 50 30 CGEARN COc1ccc(C=NNc2nc3ccccc3[nH]2)c(OC)c1 ZINC000012419933 368613235 /nfs/dbraw/zinc/61/32/35/368613235.db2.gz JXAQHAIRDVJFQC-YVLHZVERSA-N 0 0 296.330 3.026 50 30 CGEARN C=C(C)CSCc1nc(N)nc(Nc2ccccc2)n1 ZINC000012528405 368617226 /nfs/dbraw/zinc/61/72/26/368617226.db2.gz PGAFEIMYYMLVSE-UHFFFAOYSA-N 0 0 287.392 3.007 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O ZINC000012662725 368622789 /nfs/dbraw/zinc/62/27/89/368622789.db2.gz VGYKFEDOWJOOCJ-SXGWCWSVSA-N 0 0 282.295 3.320 50 30 biogenic CGEARN C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(C#N)c1 ZINC000012922650 368634499 /nfs/dbraw/zinc/63/44/99/368634499.db2.gz GTRBWRVUJYFURN-GFCCVEGCSA-N 0 0 262.312 3.150 50 30 CGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1cccc(F)c1 ZINC000013013271 368640628 /nfs/dbraw/zinc/64/06/28/368640628.db2.gz XFKMOSUGMXQMID-LLVKDONJSA-N 0 0 285.274 3.070 50 30 CGEARN O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 ZINC000013123251 368643416 /nfs/dbraw/zinc/64/34/16/368643416.db2.gz REEDVDILIBSBBH-VIZOYTHASA-N 0 0 279.752 3.230 50 30 CGEARN C[C@H]1CCCCC1=NNC(=S)NCCc1ccccc1 ZINC000013136971 368644718 /nfs/dbraw/zinc/64/47/18/368644718.db2.gz DDFOTAVFXPUTFW-ZDUSSCGKSA-N 0 0 289.448 3.259 50 30 CGEARN Fc1ccccc1C=NN=c1[nH]c2ccccc2o1 ZINC000013154471 368645441 /nfs/dbraw/zinc/64/54/41/368645441.db2.gz DODROLSCGPHEPQ-SXGWCWSVSA-N 0 0 255.252 3.413 50 30 CGEARN COc1ccc(CN=NC(=S)Nc2ccccc2)cc1 ZINC000013556143 368657072 /nfs/dbraw/zinc/65/70/72/368657072.db2.gz XUZHCCAAZQQUBN-LFIBNONCSA-N 0 0 285.372 3.427 50 30 CGEARN CC(=O)c1sc(N=NCc2sccc2C)nc1C ZINC000016746097 368721538 /nfs/dbraw/zinc/72/15/38/368721538.db2.gz AWMOGEPTEHIQPJ-MLPAPPSSSA-N 0 0 279.390 3.470 50 30 CGEARN COc1ccccc1/C=C/C(=O)c1ccc(N)cc1 ZINC000016989308 368723767 /nfs/dbraw/zinc/72/37/67/368723767.db2.gz OGNSJLYVAFSTNZ-DHZHZOJOSA-N 0 0 253.301 3.174 50 30 CGEARN COc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1 ZINC000016989304 368723849 /nfs/dbraw/zinc/72/38/49/368723849.db2.gz ZCZSDVBWDJFJHL-BJMVGYQFSA-N 0 0 253.301 3.174 50 30 CGEARN Cc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1F ZINC000018611413 368742879 /nfs/dbraw/zinc/74/28/79/368742879.db2.gz ROJXVMYKSVEXES-UHFFFAOYSA-N 0 0 299.301 3.242 50 30 CGEARN Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)o1 ZINC000019879146 368773569 /nfs/dbraw/zinc/77/35/69/368773569.db2.gz JMMGWVXQMRHZPA-CPNJWEJPSA-N 0 0 297.402 3.048 50 30 CGEARN C[C@H](C1CC1)n1[nH]cc2nc(-c3ccc(C#N)cc3)nc1-2 ZINC000020149307 368805985 /nfs/dbraw/zinc/80/59/85/368805985.db2.gz YXONWUOTDKLSOX-SNVBAGLBSA-N 0 0 277.331 3.269 50 30 CGEARN CC1(C)CC(=O)/C(=C/c2ccc(C=O)s2)C(C)(C)N1 ZINC000020027315 368793416 /nfs/dbraw/zinc/79/34/16/368793416.db2.gz JDNAZSVGVVSLGN-GHXNOFRVSA-N 0 0 277.389 3.064 50 30 CGEARN Cc1nnc(N2CCC[C@@H]2c2cccs2)c(C#N)c1C ZINC000029374684 368894319 /nfs/dbraw/zinc/89/43/19/368894319.db2.gz CDAGLGVHTXOCBZ-CYBMUJFWSA-N 0 0 284.388 3.368 50 30 CGEARN O=C(/C=C\c1ccsc1)c1ccc(N2CCOCC2)cc1 ZINC000034721576 368978411 /nfs/dbraw/zinc/97/84/11/368978411.db2.gz QFQRGYLLVWKWFB-BHQIHCQQSA-N 0 0 299.395 3.481 50 30 CGEARN Cc1ccsc1CN=Nc1ccccc1[N+](=O)[O-] ZINC000032701420 368941558 /nfs/dbraw/zinc/94/15/58/368941558.db2.gz PUXNRLOUCVFMQG-JYRVWZFOSA-N 0 0 261.306 3.411 50 30 CGEARN CC(=O)Nc1n[nH]c(SCc2ccc(C)cc2)n1 ZINC000033114970 368957997 /nfs/dbraw/zinc/95/79/97/368957997.db2.gz VWLQUISTZXXREC-UHFFFAOYSA-N 0 0 262.338 3.013 50 30 CGEARN CN(C)c1ccnc(Nc2ccc(Cl)cc2)c1C#N ZINC000036383282 369019672 /nfs/dbraw/zinc/01/96/72/369019672.db2.gz PDKFXPBZUFDOGK-UHFFFAOYSA-N 0 0 272.739 3.416 50 30 CGEARN CC[C@@H](C)Oc1cc(CNc2cnccc2C#N)ccn1 ZINC000225601270 189759148 /nfs/dbraw/zinc/75/91/48/189759148.db2.gz LQIJEGFVQRAQGK-GFCCVEGCSA-N 0 0 282.347 3.138 50 30 CGEARN N#Cc1c(=O)[nH]c2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000041460072 369185270 /nfs/dbraw/zinc/18/52/70/369185270.db2.gz JWIBBJIYIGLMKH-UHFFFAOYSA-N 0 0 284.746 3.446 50 30 CGEARN C=CCN(CC=C)c1ccc(N)cc1C(F)(F)F ZINC000042783228 369232424 /nfs/dbraw/zinc/23/24/24/369232424.db2.gz ZLQFBFOJCPSBNM-UHFFFAOYSA-N 0 0 256.271 3.466 50 30 CGEARN COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2)c1 ZINC000049876794 369420725 /nfs/dbraw/zinc/42/07/25/369420725.db2.gz RKLFYBFFFRQUBB-AWEZNQCLSA-N 0 0 280.327 3.016 50 30 CGEARN COc1ccc(C2=CCN(C[C@H](C#N)CCC#N)CC2)cc1 ZINC000051402007 369447639 /nfs/dbraw/zinc/44/76/39/369447639.db2.gz HZEUCCHVFQFHQN-HNNXBMFYSA-N 0 0 295.386 3.228 50 30 CGEARN C=CCn1c(S[C@@H](C)C=C)nc2sccc2c1=O ZINC000058044716 369553724 /nfs/dbraw/zinc/55/37/24/369553724.db2.gz JOEHCELDQJBUBH-VIFPVBQESA-N 0 0 278.402 3.311 50 30 CGEARN N#Cc1ccc(CC(=O)N2CCSc3ccccc32)cc1 ZINC000058202512 369558058 /nfs/dbraw/zinc/55/80/58/369558058.db2.gz NVAPBLUTYHDIEK-UHFFFAOYSA-N 0 0 294.379 3.240 50 30 CGEARN Cc1nc(-c2cccc(OCc3ccccc3C#N)c2)no1 ZINC000058377745 369566351 /nfs/dbraw/zinc/56/63/51/369566351.db2.gz LNKRTHIUKOUWLY-UHFFFAOYSA-N 0 0 291.310 3.496 50 30 CGEARN C=CCN(Cc1ccco1)C(=O)CCc1ccccc1O ZINC000063833724 369648871 /nfs/dbraw/zinc/64/88/71/369648871.db2.gz XWFHNSDZBNEMLP-UHFFFAOYSA-N 0 0 285.343 3.133 50 30 CGEARN Cc1ccc(C)c(-c2csc3c2ncn(CC#N)c3=O)c1 ZINC000064667638 369660090 /nfs/dbraw/zinc/66/00/90/369660090.db2.gz DGWWPWTYVVHDRM-UHFFFAOYSA-N 0 0 295.367 3.265 50 30 CGEARN N#CC1(C(=O)N2CCO[C@@H](c3ccccc3)C2)CCCCC1 ZINC000071824426 369811972 /nfs/dbraw/zinc/81/19/72/369811972.db2.gz HQKFOXPOFRLGGO-MRXNPFEDSA-N 0 0 298.386 3.061 50 30 CGEARN N#CCCCCN1CCO[C@@H](c2ccccc2Cl)C1 ZINC000069918526 369775232 /nfs/dbraw/zinc/77/52/32/369775232.db2.gz KWWZDDYHSUPDHV-OAHLLOKOSA-N 0 0 278.783 3.407 50 30 CGEARN CCC(CC)c1cc(CNC(=O)c2ccc(C#N)cc2)on1 ZINC000076040945 369927764 /nfs/dbraw/zinc/92/77/64/369927764.db2.gz GBIAYDCTLSHITH-UHFFFAOYSA-N 0 0 297.358 3.380 50 30 CGEARN C[C@H](CC#N)N(C)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000086284449 370020934 /nfs/dbraw/zinc/02/09/34/370020934.db2.gz GOLSVGADGHBCRM-CYBMUJFWSA-N 0 0 286.379 3.053 50 30 CGEARN N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1 ZINC000087608303 370028549 /nfs/dbraw/zinc/02/85/49/370028549.db2.gz XBJCNHGQFJFCOY-UHFFFAOYSA-N 0 0 274.327 3.156 50 30 in-vitro CGEARN C#C[C@@H](OC(=O)c1cccc(Br)c1)C1CC1 ZINC000089261397 370039672 /nfs/dbraw/zinc/03/96/72/370039672.db2.gz AQUMPLGSIGRADU-GFCCVEGCSA-N 0 0 279.133 3.018 50 30 CGEARN N#Cc1cccc(Sc2ccc3nccnc3n2)c1 ZINC000095412193 370185450 /nfs/dbraw/zinc/18/54/50/370185450.db2.gz SMTRUWNIJYAUQZ-UHFFFAOYSA-N 0 0 264.313 3.048 50 30 CGEARN CC#CCCCOC(=O)c1cccc(-c2nnc(C)o2)c1 ZINC000095416002 370186482 /nfs/dbraw/zinc/18/64/82/370186482.db2.gz LFFSZAIMJJDWNA-UHFFFAOYSA-N 0 0 284.315 3.005 50 30 CGEARN C#CC[C@@H](NC(=O)NCCCCC)c1ccccc1 ZINC000095440974 370194102 /nfs/dbraw/zinc/19/41/02/370194102.db2.gz URGMNWSCCQLMAU-OAHLLOKOSA-N 0 0 258.365 3.240 50 30 CGEARN O=C(Cc1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000100287878 370276070 /nfs/dbraw/zinc/27/60/70/370276070.db2.gz CWZOPSSVGBGCBS-ZROIWOOFSA-N 0 0 298.729 3.471 50 30 CGEARN O=[N+]([O-])C(C=Nc1ccccc1O)=CNc1ccccc1O ZINC000100700295 370281382 /nfs/dbraw/zinc/28/13/82/370281382.db2.gz NZPHMFNIALMFGE-MMWOBTGRSA-N 0 0 299.286 3.030 50 30 CGEARN CC(NCCc1ccc(F)cc1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100750546 370282493 /nfs/dbraw/zinc/28/24/93/370282493.db2.gz KWTRSQHEVPSTKM-HCIRMPLMSA-N 0 0 287.378 3.477 50 30 biogenic CGEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)CCCC ZINC000100877853 370284626 /nfs/dbraw/zinc/28/46/26/370284626.db2.gz VCXVFWMPXXLTBP-ICFOKQHNSA-N 0 0 290.363 3.093 50 30 CGEARN O=C1CCCC1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101033523 370287055 /nfs/dbraw/zinc/28/70/55/370287055.db2.gz QVHVKROPRLYSLI-FPLPWBNLSA-N 0 0 266.684 3.297 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccc(O)cc2)cc1OC ZINC000102810882 370312117 /nfs/dbraw/zinc/31/21/17/370312117.db2.gz YJOFVKGINLOQRZ-KTKRTIGZSA-N 0 0 299.326 3.218 50 30 CGEARN CC(F)(F)COc1ccc(Br)cc1C#N ZINC000219917938 376204516 /nfs/dbraw/zinc/20/45/16/376204516.db2.gz QAXZPPVWNZGILJ-UHFFFAOYSA-N 0 0 276.080 3.355 50 30 CGEARN Cc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N ZINC000027107336 541857410 /nfs/dbraw/zinc/85/74/10/541857410.db2.gz LMRWXMRKTNYSPA-UHFFFAOYSA-N 0 0 280.253 3.363 50 30 CGEARN C=CC[C@@H](C)NC(=O)Nc1nc(-c2ccccc2)ns1 ZINC000170629687 372645231 /nfs/dbraw/zinc/64/52/31/372645231.db2.gz GLZLBUOEHWNAPC-SNVBAGLBSA-N 0 0 288.376 3.291 50 30 CGEARN C[C@@H](NCc1ccc([N+](=O)[O-])cc1F)c1ccc(C#N)cc1 ZINC000320195689 374349768 /nfs/dbraw/zinc/34/97/68/374349768.db2.gz SQQFPOMYZIOLID-LLVKDONJSA-N 0 0 299.305 3.456 50 30 CGEARN CCO/C=C/C(=O)c1ccc(F)c(Br)c1 ZINC000082556906 541929689 /nfs/dbraw/zinc/92/96/89/541929689.db2.gz OYFLQLIJUQKIAK-AATRIKPKSA-N 0 0 273.101 3.321 50 30 CGEARN CSc1nnc(Sc2cccc(F)c2C#N)s1 ZINC000095385598 541991790 /nfs/dbraw/zinc/99/17/90/541991790.db2.gz SVGMRYJDMRJVQC-UHFFFAOYSA-N 0 0 283.378 3.422 50 30 CGEARN C[C@@H](SCCCC#N)c1cn(-c2ccccc2)nn1 ZINC000190975894 375557042 /nfs/dbraw/zinc/55/70/42/375557042.db2.gz LWTPIZNIZUXIKK-GFCCVEGCSA-N 0 0 272.377 3.365 50 30 CGEARN N#Cc1ccc(OC(F)F)cc1OC(F)(F)F ZINC000263624736 190070926 /nfs/dbraw/zinc/07/09/26/190070926.db2.gz TULSKQROKLOVNR-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN Cc1ccc(C(=O)NN=c2sc3ccccc3n2C)cc1 ZINC000245285403 376802418 /nfs/dbraw/zinc/80/24/18/376802418.db2.gz XAMNTWQBSKSGME-UHFFFAOYSA-N 0 0 297.383 3.369 50 30 CGEARN Cc1cccc(C=NNC(=S)Nc2ccccc2)c1 ZINC000252476714 377625367 /nfs/dbraw/zinc/62/53/67/377625367.db2.gz AATSHOMZWYTHHP-UHFFFAOYSA-N 0 0 269.373 3.316 50 30 CGEARN CCCOc1ccccc1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000252467540 377625876 /nfs/dbraw/zinc/62/58/76/377625876.db2.gz QMRSKSIYGPAWJG-UHFFFAOYSA-N 0 0 295.342 3.396 50 30 CGEARN CCc1ccccc1-n1c(C)cc(C=Nn2cnnc2)c1C ZINC000252612776 377641336 /nfs/dbraw/zinc/64/13/36/377641336.db2.gz IWGIRIQPVMDCDZ-UHFFFAOYSA-N 0 0 293.374 3.130 50 30 CGEARN CN(C)c1ccc(C=NN=Cc2ccc(N(C)C)cc2)cc1 ZINC000254293484 377703240 /nfs/dbraw/zinc/70/32/40/377703240.db2.gz UPHRISURECPMEH-UHFFFAOYSA-N 0 0 294.402 3.272 50 30 CGEARN CN(C)N=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254822464 377715076 /nfs/dbraw/zinc/71/50/76/377715076.db2.gz FPRGLJBTVOWUAV-UHFFFAOYSA-N 0 0 296.399 3.496 50 30 CGEARN Cc1nnc(C)n1N=Cc1cc2cccc(C)c2nc1Cl ZINC000254570641 377709884 /nfs/dbraw/zinc/70/98/84/377709884.db2.gz KEYVXRYENOSAQQ-UHFFFAOYSA-N 0 0 299.765 3.287 50 30 CGEARN CCNC(=S)NN=C(C)c1ccc2ccccc2c1 ZINC000254635449 377710820 /nfs/dbraw/zinc/71/08/20/377710820.db2.gz ZLUFDXOOLVYUBO-UHFFFAOYSA-N 0 0 271.389 3.048 50 30 CGEARN CN(C(=O)CC#N)[C@@H]1CCCC[C@@H]1c1ccccc1 ZINC000585088175 378397513 /nfs/dbraw/zinc/39/75/13/378397513.db2.gz NREPOMHXNDQMEN-HUUCEWRRSA-N 0 0 256.349 3.085 50 30 CGEARN Cc1cc(C)c(C#N)c(NCc2ccc3c(c2)COC3)n1 ZINC000408513586 380014688 /nfs/dbraw/zinc/01/46/88/380014688.db2.gz HLVMWYUMLRBXEN-UHFFFAOYSA-N 0 0 279.343 3.212 50 30 CGEARN Cc1ccc(/C=C/C(=O)Nc2cccc(C#N)c2)o1 ZINC000000106380 169538458 /nfs/dbraw/zinc/53/84/58/169538458.db2.gz YCEDAFFTXFJVBR-BQYQJAHWSA-N 0 0 252.273 3.112 50 30 CGEARN Cc1cc(C)n(Cc2ccc(Cl)cc2)c(=O)c1C#N ZINC000000127051 169545550 /nfs/dbraw/zinc/54/55/50/169545550.db2.gz PQBRWVPFQZTYGV-UHFFFAOYSA-N 0 0 272.735 3.039 50 30 CGEARN CC(=O)[C@H](C#N)c1nc(-c2ccc(F)cc2)cs1 ZINC000000140883 169551531 /nfs/dbraw/zinc/55/15/31/169551531.db2.gz XEFOVHPRTVBCAR-NSHDSACASA-N 0 0 260.293 3.145 50 30 CGEARN COc1ccc(Sc2ccc(N)cc2C#N)cc1 ZINC000000167625 169561155 /nfs/dbraw/zinc/56/11/55/169561155.db2.gz BCDNWSWZPYKQIX-UHFFFAOYSA-N 0 0 256.330 3.300 50 30 CGEARN N#Cc1cc2c(nc1S[C@H]1CCCC[C@@H]1O)CCCC2 ZINC000000470695 169649409 /nfs/dbraw/zinc/64/94/09/169649409.db2.gz KPDVTMAEJRCBGV-GJZGRUSLSA-N 0 0 288.416 3.228 50 30 CGEARN Cc1ccc(C[C@@H](C#N)Sc2nncn2C2CC2)cc1 ZINC000028473817 256875135 /nfs/dbraw/zinc/87/51/35/256875135.db2.gz SXFJHCKDUWKHQX-AWEZNQCLSA-N 0 0 284.388 3.148 50 30 CGEARN COC(=O)c1cc(C#N)c(Sc2ccccc2)nc1C ZINC000001382962 169697216 /nfs/dbraw/zinc/69/72/16/169697216.db2.gz VXOINKPYDFDGQB-UHFFFAOYSA-N 0 0 284.340 3.200 50 30 CGEARN C/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1 ZINC000012403930 391930245 /nfs/dbraw/zinc/93/02/45/391930245.db2.gz UQBFSNNCMXTTPA-ATVHPVEESA-N 0 0 298.298 3.484 50 30 CGEARN CC[C@@H](CC#N)NCc1cccc(Br)c1 ZINC000042418921 391986109 /nfs/dbraw/zinc/98/61/09/391986109.db2.gz RIBQMWFOAQOCEF-LBPRGKRZSA-N 0 0 267.170 3.231 50 30 CGEARN Cc1oc(C)c(C(=O)Nc2cccc(OCC#N)c2)c1C ZINC000048232874 391997073 /nfs/dbraw/zinc/99/70/73/391997073.db2.gz BWLPVEHRKGZIPU-UHFFFAOYSA-N 0 0 284.315 3.360 50 30 CGEARN C=CCNC(=O)[C@H](C)Nc1cccc(OC2CCCC2)c1 ZINC000036394176 391975907 /nfs/dbraw/zinc/97/59/07/391975907.db2.gz WUNYUTLMIFTHBD-ZDUSSCGKSA-N 0 0 288.391 3.111 50 30 CGEARN C=CCN(C)C(=O)C[C@H](c1ccco1)c1ccccc1 ZINC000065369820 392146027 /nfs/dbraw/zinc/14/60/27/392146027.db2.gz NQYJQBWRGSXMMB-HNNXBMFYSA-N 0 0 269.344 3.446 50 30 CGEARN C#CCN(C)C(=O)c1ccc(CNc2ccc(C)cc2)cc1 ZINC000055132191 392096441 /nfs/dbraw/zinc/09/64/41/392096441.db2.gz SGKBBWKJWQVYBP-UHFFFAOYSA-N 0 0 292.382 3.312 50 30 CGEARN C[C@H](CC#N)N(C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000063094268 392134539 /nfs/dbraw/zinc/13/45/39/392134539.db2.gz GPFUARWEVMZVEB-SECBINFHSA-N 0 0 270.254 3.080 50 30 CGEARN CO[C@@H](C(=O)Nc1n[nH]c(-c2ccoc2)n1)c1ccccc1 ZINC000071888469 392193022 /nfs/dbraw/zinc/19/30/22/392193022.db2.gz PPXPMGMZXWAAAM-GFCCVEGCSA-N 0 0 298.302 3.040 50 30 CGEARN CSc1ccc(/C=C\C(=O)c2cn(C)nc2C)cc1 ZINC000096307664 392248111 /nfs/dbraw/zinc/24/81/11/392248111.db2.gz MVXBSSZDIBNLAF-TWGQIWQCSA-N 0 0 272.373 3.347 50 30 CGEARN O=C1c2ccccc2S/C1=C\NCc1ccncc1 ZINC000100565138 392267650 /nfs/dbraw/zinc/26/76/50/392267650.db2.gz MKDBUMUWDLCWHY-UVTDQMKNSA-N 0 0 268.341 3.001 50 30 CGEARN Cc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 ZINC000000149771 292040025 /nfs/dbraw/zinc/04/00/25/292040025.db2.gz WWQCDLLIKNSZHL-OVCLIPMQSA-N 0 0 252.269 3.317 50 30 CGEARN Cn1cc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cn1 ZINC000006276441 397603306 /nfs/dbraw/zinc/60/33/06/397603306.db2.gz NMCXIPYGNDKXND-BJMVGYQFSA-N 0 0 295.386 3.307 50 30 CGEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C/N(C)C)C3=O ZINC000012658202 292297793 /nfs/dbraw/zinc/29/77/93/292297793.db2.gz IYCQUTZPKUTYOB-LUAWRHEFSA-N 0 0 254.333 3.051 50 30 biogenic CGEARN CCCCCc1nnc(NC(=O)OCCC)s1 ZINC000002493534 169795001 /nfs/dbraw/zinc/79/50/01/169795001.db2.gz RSIOTUQCCYPJCG-UHFFFAOYSA-N 0 0 257.359 3.243 50 30 CGEARN C=CCNC(=S)Nc1ccc(C)cc1Br ZINC000003204234 169867808 /nfs/dbraw/zinc/86/78/08/169867808.db2.gz HQHBHSQONVGXQV-UHFFFAOYSA-N 0 0 285.210 3.230 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000004773261 170014732 /nfs/dbraw/zinc/01/47/32/170014732.db2.gz LCASUCZQFAYAPF-RUDMXATFSA-N 0 0 298.254 3.399 50 30 CGEARN CC[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)NC1=O ZINC000005061355 170062732 /nfs/dbraw/zinc/06/27/32/170062732.db2.gz MFSWGLVNFYGYNM-FBJMNJBLSA-N 0 0 297.383 3.171 50 30 CGEARN COC(=O)c1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1 ZINC000005073232 170064205 /nfs/dbraw/zinc/06/42/05/170064205.db2.gz BAQCWSSXDGDRCE-DHZHZOJOSA-N 0 0 296.322 3.378 50 30 CGEARN C=C(C)[C@H]1CC=C(C)[C@@](O)(CSc2nccn2C)C1 ZINC000005130578 170069241 /nfs/dbraw/zinc/06/92/41/170069241.db2.gz MEKGYPNHDQNOLM-ZFWWWQNUSA-N 0 0 278.421 3.176 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O ZINC000005141889 170070398 /nfs/dbraw/zinc/07/03/98/170070398.db2.gz QYXXSTFYFDDKNE-NVNXTCNLSA-N 0 0 267.284 3.097 50 30 CGEARN NC(=NOCc1ccc(Cl)cc1Cl)c1cccnc1 ZINC000005263419 170081345 /nfs/dbraw/zinc/08/13/45/170081345.db2.gz MPLSMDPBMUZBCG-UHFFFAOYSA-N 0 0 296.157 3.226 50 30 CGEARN COc1cccc(/C=N/c2ccc(OC)c(OC)c2)c1O ZINC000005287570 170083226 /nfs/dbraw/zinc/08/32/26/170083226.db2.gz USUMSMGCEXGVOV-LICLKQGHSA-N 0 0 287.315 3.169 50 30 CGEARN COc1ccc(C(=O)C=C(SC)SC)cc1 ZINC000005359027 170089325 /nfs/dbraw/zinc/08/93/25/170089325.db2.gz VQUUGQMOOHOVHS-UHFFFAOYSA-N 0 0 254.376 3.445 50 30 CGEARN C#CCOc1c(C)n(-c2ccccc2)nc1C(F)(F)F ZINC000005531034 170109345 /nfs/dbraw/zinc/10/93/45/170109345.db2.gz CFFPZEWUWAICHO-UHFFFAOYSA-N 0 0 280.249 3.212 50 30 CGEARN C#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl ZINC000005725066 170133706 /nfs/dbraw/zinc/13/37/06/170133706.db2.gz LUOQJITWDIVHPY-UHFFFAOYSA-N 0 0 299.757 3.282 50 30 CGEARN N#Cc1c(=O)n(Cc2ccc(F)cc2)ccc1-c1ccco1 ZINC000005769688 170138667 /nfs/dbraw/zinc/13/86/67/170138667.db2.gz HPTBPWKSWJXOTL-UHFFFAOYSA-N 0 0 294.285 3.167 50 30 CGEARN CC(C)[C@@](C)(C#N)NC(=O)COc1cccc2ccccc21 ZINC000006010669 170168699 /nfs/dbraw/zinc/16/86/99/170168699.db2.gz GMEAYJRALBGSHV-GOSISDBHSA-N 0 0 296.370 3.273 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccccc1 ZINC000006045530 170171716 /nfs/dbraw/zinc/17/17/16/170171716.db2.gz HWWLDHWGXKYWCZ-UHFFFAOYSA-N 0 0 267.288 3.121 50 30 CGEARN S=c1[nH]ncn1N=Cc1c(Cl)cccc1Cl ZINC000006057368 170172834 /nfs/dbraw/zinc/17/28/34/170172834.db2.gz VACXXBHLAVIARN-YIXHJXPBSA-N 0 0 273.148 3.130 50 30 CGEARN O=C(/C=C\C=C(Cl)Cl)c1ccc2c(c1)OCO2 ZINC000006097205 170176321 /nfs/dbraw/zinc/17/63/21/170176321.db2.gz ZOXDXIJGHZIXMW-UPHRSURJSA-N 0 0 271.099 3.473 50 30 CGEARN Cn1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)n1 ZINC000006276447 170187619 /nfs/dbraw/zinc/18/76/19/170187619.db2.gz JXYGPGQXOBTPAO-RMKNXTFCSA-N 0 0 277.327 3.107 50 30 CGEARN N#Cc1cccc(NC(=S)NCc2ccccc2)c1 ZINC000006276843 170187877 /nfs/dbraw/zinc/18/78/77/170187877.db2.gz KJBKKJHUOYJBJB-UHFFFAOYSA-N 0 0 267.357 3.045 50 30 CGEARN Cc1ccc(-c2nn(CCC#N)c(=O)c3c2CCCC3)cc1 ZINC000006277507 170188048 /nfs/dbraw/zinc/18/80/48/170188048.db2.gz KZGJHSPSPUPURH-UHFFFAOYSA-N 0 0 293.370 3.011 50 30 CGEARN CCn1ncc(C(=O)/C=C/c2ccc(F)cc2)c1C ZINC000006556031 170212886 /nfs/dbraw/zinc/21/28/86/170212886.db2.gz QZOIZGGLGBYOLW-RMKNXTFCSA-N 0 0 258.296 3.247 50 30 CGEARN C[C@H](C#N)OC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000006605231 170218313 /nfs/dbraw/zinc/21/83/13/170218313.db2.gz NSCRDQFNYTUHJM-CYBMUJFWSA-N 0 0 265.312 3.351 50 30 CGEARN CC(=CC(=O)C(F)(F)F)N[C@@H](C)c1ccccc1 ZINC000006652126 170222156 /nfs/dbraw/zinc/22/21/56/170222156.db2.gz OUOWCFZLVJYNHV-DDXVTDLHSA-N 0 0 257.255 3.372 50 30 CGEARN N#Cc1ccccc1CSc1n[nH]c(-c2ccncc2)n1 ZINC000006703658 170230638 /nfs/dbraw/zinc/23/06/38/170230638.db2.gz PYMASBZAOITGGP-UHFFFAOYSA-N 0 0 293.355 3.031 50 30 CGEARN N#Cc1cccc(COc2cc(F)ccc2[N+](=O)[O-])c1 ZINC000007005442 170261954 /nfs/dbraw/zinc/26/19/54/170261954.db2.gz BOCKJPOZELEVOF-UHFFFAOYSA-N 0 0 272.235 3.185 50 30 CGEARN N#Cc1cccc(NCC(=O)Nc2ccc(Cl)cc2)c1 ZINC000007974217 170311040 /nfs/dbraw/zinc/31/10/40/170311040.db2.gz LVFUVEQATCBEAI-UHFFFAOYSA-N 0 0 285.734 3.262 50 30 CGEARN CN(/N=C/c1ccccc1)C(=S)NCc1ccccc1 ZINC000008042600 170315831 /nfs/dbraw/zinc/31/58/31/170315831.db2.gz LVTWUOHAQHKNTN-QGOAFFKASA-N 0 0 283.400 3.027 50 30 CGEARN C#CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 ZINC000008570495 170341020 /nfs/dbraw/zinc/34/10/20/170341020.db2.gz FNJSZGHWDQMZCB-UHFFFAOYSA-N 0 0 283.371 3.319 50 30 CGEARN COc1ccc(OCc2cccc(C#N)c2)c([N+](=O)[O-])c1 ZINC000008777199 170355727 /nfs/dbraw/zinc/35/57/27/170355727.db2.gz DSJGMYXJYKLSDL-UHFFFAOYSA-N 0 0 284.271 3.054 50 30 CGEARN 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Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] ZINC000020792182 171272846 /nfs/dbraw/zinc/27/28/46/171272846.db2.gz AFIUPYKIMYCNLF-UHFFFAOYSA-N 0 0 296.330 3.133 50 30 CGEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccco1 ZINC000024506627 171436235 /nfs/dbraw/zinc/43/62/35/171436235.db2.gz XNWMBHNKAIBAQY-UHFFFAOYSA-N 0 0 293.244 3.080 50 30 CGEARN CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(OC)cc3)cc21 ZINC000035618634 172298720 /nfs/dbraw/zinc/29/87/20/172298720.db2.gz LPNQTQXPHBVZQB-XOKQPDGSSA-N 0 0 297.358 3.085 50 30 CGEARN Cc1nnc(SCCC#N)n1C1CCCCC1 ZINC000040456793 174267691 /nfs/dbraw/zinc/26/76/91/174267691.db2.gz MCCKIXAGZRYLJV-UHFFFAOYSA-N 0 0 250.371 3.098 50 30 CGEARN C=CCN(CC=C)C(=O)c1csc(-c2ccco2)n1 ZINC000044007462 175138091 /nfs/dbraw/zinc/13/80/91/175138091.db2.gz BNQKVVXDGGKWCY-UHFFFAOYSA-N 0 0 274.345 3.217 50 30 CGEARN COC(=O)CNc1cc(-c2ccc(C#N)s2)ccc1C ZINC000049066572 175461387 /nfs/dbraw/zinc/46/13/87/175461387.db2.gz HXXLLWZWXRGRQK-UHFFFAOYSA-N 0 0 286.356 3.180 50 30 CGEARN N#Cc1c(F)cccc1N[C@@H](CCO)c1cccs1 ZINC000072293841 176363229 /nfs/dbraw/zinc/36/32/29/176363229.db2.gz XRTDIFZIYPQLBH-ZDUSSCGKSA-N 0 0 276.336 3.294 50 30 CGEARN N#C[C@H](c1cccc(Br)c1)N1CCCCC1 ZINC000019934801 260115162 /nfs/dbraw/zinc/11/51/62/260115162.db2.gz QYWQQLYRRBNQOZ-CYBMUJFWSA-N 0 0 279.181 3.500 50 30 CGEARN C#CCSc1nc2ccccc2c(=O)n1C1CCCC1 ZINC000002179076 275384889 /nfs/dbraw/zinc/38/48/89/275384889.db2.gz HUZBQIZDQPCMMC-UHFFFAOYSA-N 0 0 284.384 3.237 50 30 CGEARN C=C(C)Cn1cnc2c3cc(C)c(C)nc3sc2c1=O ZINC000013683725 275739490 /nfs/dbraw/zinc/73/94/90/275739490.db2.gz YLNQSCVKNDVBSF-UHFFFAOYSA-N 0 0 285.372 3.199 50 30 CGEARN C=CCSc1nc(O)c(CC)c(=O)n1C1CCCCC1 ZINC000016161153 276906644 /nfs/dbraw/zinc/90/66/44/276906644.db2.gz URMQXODJZSDZRU-UHFFFAOYSA-N 0 0 294.420 3.295 50 30 CGEARN Cc1ccsc1[C@@H]1Nc2ccccc2C(=O)N1O ZINC000000374652 278996848 /nfs/dbraw/zinc/99/68/48/278996848.db2.gz VMHVKYKHUFJZBI-GFCCVEGCSA-N 0 0 260.318 3.012 50 30 CGEARN C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C ZINC000002109876 279911978 /nfs/dbraw/zinc/91/19/78/279911978.db2.gz GVKKJJOMQCNPGB-JTQLQIEISA-N 0 0 296.366 3.443 50 30 endogenous,investigational CGEARN C[C@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O ZINC000008534330 280086874 /nfs/dbraw/zinc/08/68/74/280086874.db2.gz QLPMAWYKQDNROK-RXMQYKEDSA-N 0 0 275.160 3.232 50 30 CGEARN Cc1c(/C=C2\c3cc(Cl)ccc3NC2=O)cc(C#N)n1C ZINC000002632722 280197570 /nfs/dbraw/zinc/19/75/70/280197570.db2.gz KPSNWSHZZWVLES-MKMNVTDBSA-N 0 0 297.745 3.351 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C\c1csc([N+](=O)[O-])c1 ZINC000065609769 280331297 /nfs/dbraw/zinc/33/12/97/280331297.db2.gz MPWXRHVUDPXNIF-RUDMXATFSA-N 0 0 287.296 3.184 50 30 CGEARN Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(C)c1 ZINC000002633848 280910563 /nfs/dbraw/zinc/91/05/63/280910563.db2.gz ZWYNGQGUHLIKCD-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN Cc1nc(N2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000019118143 293293863 /nfs/dbraw/zinc/29/38/63/293293863.db2.gz KOMCVYRZKFVNKN-UHFFFAOYSA-N 0 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3.391 50 30 CGEARN Cc1cc(C)nc(N=NCc2c[nH]c3ccccc23)n1 ZINC000019787322 500657725 /nfs/dbraw/zinc/65/77/25/500657725.db2.gz CEGFJRNYMWHXAD-MFOYZWKCSA-N 0 0 265.320 3.021 50 30 CGEARN CC[C@@H](C)C(=O)N[C@@H](C#N)c1cccc(Br)c1 ZINC000069351998 521916947 /nfs/dbraw/zinc/91/69/47/521916947.db2.gz TUVQDIPGFWCODB-SKDRFNHKSA-N 0 0 295.180 3.176 50 30 CGEARN CCCCCCCNC(=O)Cc1ccc(OC)c(OC)c1 ZINC000002744280 520053751 /nfs/dbraw/zinc/05/37/51/520053751.db2.gz YDEAAJMCMWPBLB-UHFFFAOYSA-N 0 0 293.407 3.333 50 30 CGEARN CCCCCOc1ccccc1C=Nn1cn[nH]c1=S ZINC000006067223 520259972 /nfs/dbraw/zinc/25/99/72/520259972.db2.gz HDLJFIYKENDHPW-MHWRWJLKSA-N 0 0 290.392 3.392 50 30 CGEARN COCc1cc(C(=O)/C=C\c2cccc(OC)c2)ccc1O ZINC000033744899 522907461 /nfs/dbraw/zinc/90/74/61/522907461.db2.gz BDVWQKGIRVKBTP-VURMDHGXSA-N 0 0 298.338 3.443 50 30 CGEARN COc1ccccc1CCC(=O)N[C@](C)(C#N)C(C)(C)C ZINC000253425678 524397476 /nfs/dbraw/zinc/39/74/76/524397476.db2.gz XACBCTKNGHKKHQ-QGZVFWFLSA-N 0 0 288.391 3.072 50 30 CGEARN Cc1cc(C(=O)N(C)[C@H](C)C#N)c(C)n1-c1ccccc1F ZINC000058046137 526226830 /nfs/dbraw/zinc/22/68/30/526226830.db2.gz IKTHLMGOSSBNPP-GFCCVEGCSA-N 0 0 299.349 3.217 50 30 CGEARN C=CC[C@H](CC)NC(=O)NCc1coc(-c2ccccc2)n1 ZINC000225581303 527156090 /nfs/dbraw/zinc/15/60/90/527156090.db2.gz BJVACSDRGBLIBX-AWEZNQCLSA-N 0 0 299.374 3.496 50 30 CGEARN Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C#N)c2)cc1F ZINC000013005428 570354303 /nfs/dbraw/zinc/35/43/03/570354303.db2.gz TZGYEHLLKBBQDY-LBPRGKRZSA-N 0 0 298.317 3.412 50 30 CGEARN C=CCOc1nc(-c2cccnc2)nc2ccccc21 ZINC000022022941 617897692 /nfs/dbraw/zinc/89/76/92/617897692.db2.gz DTWVLPFLGBHBDF-UHFFFAOYSA-N 0 0 263.300 3.257 50 30 CGEARN CC1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H](C)C1 ZINC000004948291 619225137 /nfs/dbraw/zinc/22/51/37/619225137.db2.gz JSWRJAPGZWFEBQ-UALOCXEDSA-N 0 0 290.279 3.257 50 30 CGEARN C[C@H](Nc1cccc(C#N)c1)c1ccc([S@](C)=O)cc1 ZINC000584908582 928166365 /nfs/dbraw/zinc/16/63/65/928166365.db2.gz HJFSRADYSDMNLE-YUNKPMOVSA-N 0 0 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N#Cc1cccc(NC(=O)CCc2ccccc2)c1 ZINC000000112733 368293411 /nfs/dbraw/zinc/29/34/11/368293411.db2.gz URNHPFIEXRXFBB-UHFFFAOYSA-N 0 0 250.301 3.130 50 30 CGEARN CC1SCC(=NOCc2ccccc2)CS1 ZINC000000141639 368300963 /nfs/dbraw/zinc/30/09/63/368300963.db2.gz WOJJVFVWTVAQSV-UHFFFAOYSA-N 0 0 253.392 3.385 50 30 CGEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(C(C)C)cc1 ZINC000000147724 368302270 /nfs/dbraw/zinc/30/22/70/368302270.db2.gz DOBNIIQZJIECRE-INIZCTEOSA-N 0 0 296.374 3.279 50 30 CGEARN O=C(ON=C1Cc2ccccc2C1)c1cccs1 ZINC000000250198 368325103 /nfs/dbraw/zinc/32/51/03/368325103.db2.gz PQAZPPZACHFNHN-UHFFFAOYSA-N 0 0 257.314 3.060 50 30 CGEARN O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2O)c1 ZINC000000273841 368330667 /nfs/dbraw/zinc/33/06/67/368330667.db2.gz ZDJDFGXUXIRJPJ-OVCLIPMQSA-N 0 0 260.224 3.190 50 30 CGEARN C=CCc1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O ZINC000000393539 368357118 /nfs/dbraw/zinc/35/71/18/368357118.db2.gz WPXKHUHUPSKNMM-UHFFFAOYSA-N 0 0 272.300 3.064 50 30 CGEARN COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 ZINC000000467575 368373055 /nfs/dbraw/zinc/37/30/55/368373055.db2.gz FSLQMTMAJRMVOR-UHFFFAOYSA-N 0 0 295.298 3.427 50 30 CGEARN Cc1cnc(SCc2nc3ccccc3[nH]2)c(C#N)c1 ZINC000000403750 368358699 /nfs/dbraw/zinc/35/86/99/368358699.db2.gz GZXCIILPENAWLP-UHFFFAOYSA-N 0 0 280.356 3.430 50 30 CGEARN COc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(F)cc2)cc1 ZINC000000419721 368362913 /nfs/dbraw/zinc/36/29/13/368362913.db2.gz JOTIZAXABLKEQP-ZDUSSCGKSA-N 0 0 298.317 3.155 50 30 CGEARN Cn1c2ccccc2c2nnc(N=NC3CCCCC3)nc21 ZINC000000482683 368377630 /nfs/dbraw/zinc/37/76/30/368377630.db2.gz WVAYTGNCMHBJBT-UHFFFAOYSA-N 0 0 294.362 3.249 50 30 CGEARN N#Cc1cc2c(nc1SCc1cccnc1)CCC2 ZINC000000520238 368382641 /nfs/dbraw/zinc/38/26/41/368382641.db2.gz NRZHTUSXFHJAIS-UHFFFAOYSA-N 0 0 267.357 3.129 50 30 CGEARN N#CC[C@H](c1ccccc1)c1ccc2c(c1)OCO2 ZINC000000536054 368385652 /nfs/dbraw/zinc/38/56/52/368385652.db2.gz LWJBRGFHRUMKQK-CQSZACIVSA-N 0 0 251.285 3.461 50 30 CGEARN C=CCN1C(=O)/C(=C\c2cccc(OC)c2)SC1=S ZINC000001090585 368402462 /nfs/dbraw/zinc/40/24/62/368402462.db2.gz AXXFISISNDZGMJ-FMIVXFBMSA-N 0 0 291.397 3.082 50 30 CGEARN C=CCN1C(=O)/C(=C\c2cc(C)ccc2O)SC1=S ZINC000001183076 368404177 /nfs/dbraw/zinc/40/41/77/368404177.db2.gz IKYNIHTUXIDPIV-XYOKQWHBSA-N 0 0 291.397 3.088 50 30 CGEARN C=CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S ZINC000001203496 368404314 /nfs/dbraw/zinc/40/43/14/368404314.db2.gz CFRCMGHQAJNILR-FMIVXFBMSA-N 0 0 275.398 3.382 50 30 CGEARN Cc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1 ZINC000002208514 368450440 /nfs/dbraw/zinc/45/04/40/368450440.db2.gz CGRIGFPTFUQKQB-ZDUSSCGKSA-N 0 0 283.331 3.113 50 30 CGEARN CCO/C=N/c1sc2c(c1C#N)C[C@H](C(C)C)OC2 ZINC000001821075 368438351 /nfs/dbraw/zinc/43/83/51/368438351.db2.gz DQIOOWLXQVNSHH-GGNJANJASA-N 0 0 278.377 3.413 50 30 CGEARN N#Cc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1 ZINC000002633173 368470890 /nfs/dbraw/zinc/47/08/90/368470890.db2.gz MQJSEXITNDSVQX-UHFFFAOYSA-N 0 0 294.207 3.367 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 ZINC000002654993 368473005 /nfs/dbraw/zinc/47/30/05/368473005.db2.gz KGAOGSQKQOZOKQ-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN COc1cccc(CCC(=O)c2cccc(C#N)c2)c1 ZINC000002516498 368458982 /nfs/dbraw/zinc/45/89/82/368458982.db2.gz KQZZVNGLPVIKQT-UHFFFAOYSA-N 0 0 265.312 3.382 50 30 CGEARN Cc1cc(C)nc(NC=C2C(=O)c3ccccc3C2=O)c1 ZINC000002561941 368464895 /nfs/dbraw/zinc/46/48/95/368464895.db2.gz CTGPJFRWYSVNJY-UHFFFAOYSA-N 0 0 278.311 3.073 50 30 CGEARN CN(C)/C=N/C(=S)Nc1cc(Cl)cc(Cl)c1 ZINC000003028755 368489573 /nfs/dbraw/zinc/48/95/73/368489573.db2.gz JXKJORGRWDBNPP-AWNIVKPZSA-N 0 0 276.192 3.280 50 30 CGEARN CC(=O)C1=C(c2ccccc2)[C@H](c2ccccc2)OC1=O ZINC000003080926 368491233 /nfs/dbraw/zinc/49/12/33/368491233.db2.gz LPBNLPDTGBWCDP-KRWDZBQOSA-N 0 0 278.307 3.327 50 30 CGEARN O=C1C=CC(=Nc2ccc(Br)cc2)C=C1 ZINC000003896770 368523070 /nfs/dbraw/zinc/52/30/70/368523070.db2.gz QUWJQNXSELXUDH-UHFFFAOYSA-N 0 0 262.106 3.217 50 30 CGEARN COc1cccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000004089004 368530238 /nfs/dbraw/zinc/53/02/38/368530238.db2.gz LXRSJXOZJADSSZ-MDZDMXLPSA-N 0 0 283.283 3.500 50 30 CGEARN CC(=O)Nc1ccc(OCc2ccccc2C#N)cc1 ZINC000003438091 368507286 /nfs/dbraw/zinc/50/72/86/368507286.db2.gz MOTMUKZDEFHCLT-UHFFFAOYSA-N 0 0 266.300 3.096 50 30 CGEARN COc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1 ZINC000003500468 368510633 /nfs/dbraw/zinc/51/06/33/368510633.db2.gz GPPBJJWEWQFNAE-QMMMGPOBSA-N 0 0 292.389 3.294 50 30 CGEARN Nc1nc(Cl)ncc1C(F)(F)C(F)(F)C(F)(F)F ZINC000004150886 368534084 /nfs/dbraw/zinc/53/40/84/368534084.db2.gz UZINCHCBNZKRGM-UHFFFAOYSA-N 0 0 297.561 3.002 50 30 CGEARN COc1ccc(C)cc1NC(=O)c1ccc(C#N)cc1 ZINC000003567263 368514263 /nfs/dbraw/zinc/51/42/63/368514263.db2.gz VKYJBTJKODBSQE-UHFFFAOYSA-N 0 0 266.300 3.128 50 30 CGEARN Cc1cc(C(F)(F)F)nc2sc(C#N)c(N)c21 ZINC000004245377 368538334 /nfs/dbraw/zinc/53/83/34/368538334.db2.gz QQKTZQISUUIPCV-UHFFFAOYSA-N 0 0 257.240 3.077 50 30 CGEARN CC(=O)Nc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000004401903 368546042 /nfs/dbraw/zinc/54/60/42/368546042.db2.gz XUTNROBRDJRZPY-RIYZIHGNSA-N 0 0 289.316 3.365 50 30 CGEARN CCOc1ccc(/C=N/c2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000004551550 368551045 /nfs/dbraw/zinc/55/10/45/368551045.db2.gz HYKQGXOQUGFTPP-LICLKQGHSA-N 0 0 285.303 3.326 50 30 CGEARN COc1cccc([C@]2(CC#N)CCOC(C)(C)C2)c1 ZINC000004592857 368551339 /nfs/dbraw/zinc/55/13/39/368551339.db2.gz WYVKICHWSFQNMT-MRXNPFEDSA-N 0 0 259.349 3.436 50 30 CGEARN O=C1Nc2ccc(Cl)cc2C1=NN1CCCCC1 ZINC000010825537 368586246 /nfs/dbraw/zinc/58/62/46/368586246.db2.gz DUXWOSJPHSUAGR-UHFFFAOYSA-N 0 0 263.728 3.132 50 30 CGEARN COc1cc(C#N)ccc1OCc1cc(C#N)ccc1F ZINC000010892811 368587780 /nfs/dbraw/zinc/58/77/80/368587780.db2.gz LAUNPTBWVJMZJO-UHFFFAOYSA-N 0 0 282.274 3.157 50 30 CGEARN CC(=O)c1cc(C#N)c(=S)[nH]c1-c1ccccc1 ZINC000006456873 368567558 /nfs/dbraw/zinc/56/75/58/368567558.db2.gz BUCOWHNZGOLDQE-UHFFFAOYSA-N 0 0 254.314 3.112 50 30 CGEARN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000012124276 368603485 /nfs/dbraw/zinc/60/34/85/368603485.db2.gz WVQRTTNMKYRIPJ-UHFFFAOYSA-N 0 0 298.327 3.072 50 30 CGEARN N#Cc1ccccc1CSc1ncn(-c2ccccc2)n1 ZINC000012269758 368606411 /nfs/dbraw/zinc/60/64/11/368606411.db2.gz SFVDLLHDNDAVST-UHFFFAOYSA-N 0 0 292.367 3.431 50 30 CGEARN C/C(=N/NC(=S)Nc1cccc(C)c1)c1ccc(N)cc1 ZINC000012403844 368611661 /nfs/dbraw/zinc/61/16/61/368611661.db2.gz FYAPTQTVIUQTEA-UNOMPAQXSA-N 0 0 298.415 3.288 50 30 CGEARN COc1ccccc1CN=Nc1ccccc1[N+](=O)[O-] ZINC000012403616 368612089 /nfs/dbraw/zinc/61/20/89/368612089.db2.gz KAGADRJJCLKSAF-XNTDXEJSSA-N 0 0 271.276 3.049 50 30 CGEARN N#Cc1ccccc1Cn1cnc2cc(F)c(F)cc21 ZINC000012521783 368615668 /nfs/dbraw/zinc/61/56/68/368615668.db2.gz KCNKOUZVYGODKO-UHFFFAOYSA-N 0 0 269.254 3.234 50 30 CGEARN Cc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)o1 ZINC000012549479 368619441 /nfs/dbraw/zinc/61/94/41/368619441.db2.gz CBUNJWBRCDUMFI-VMPITWQZSA-N 0 0 297.354 3.321 50 30 CGEARN Cc1ccc(C(=O)Nc2sccc2C#N)cc1[N+](=O)[O-] ZINC000012621658 368622672 /nfs/dbraw/zinc/62/26/72/368622672.db2.gz VJZYPSYSLPZGIV-UHFFFAOYSA-N 0 0 287.300 3.089 50 30 CGEARN Cc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1 ZINC000012783346 368626687 /nfs/dbraw/zinc/62/66/87/368626687.db2.gz WYNGHEFYSNPIQH-SOFGYWHQSA-N 0 0 292.338 3.369 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1 ZINC000012764330 368627203 /nfs/dbraw/zinc/62/72/03/368627203.db2.gz DBVXLNBQQJXPGM-UHFFFAOYSA-N 0 0 280.331 3.122 50 30 CGEARN C/C(=N/O)c1oc2ccc3c(C)cc(=O)oc3c2c1C ZINC000013118274 368644211 /nfs/dbraw/zinc/64/42/11/368644211.db2.gz VEUCARGUUJVDOF-SXGWCWSVSA-N 0 0 271.272 3.354 50 30 CGEARN Fc1ccc(C=NNc2nc3ccccc3[nH]2)cc1F ZINC000013144089 368644588 /nfs/dbraw/zinc/64/45/88/368644588.db2.gz PBNOFRNDWOUJHM-UHFFFAOYSA-N 0 0 272.258 3.287 50 30 CGEARN C=C(Br)Cc1ccc(OC)c(OC)c1 ZINC000015441292 368694647 /nfs/dbraw/zinc/69/46/47/368694647.db2.gz ZDPWCPRPNKEQLQ-UHFFFAOYSA-N 0 0 257.127 3.155 50 30 CGEARN Cc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)o1 ZINC000017023687 368726404 /nfs/dbraw/zinc/72/64/04/368726404.db2.gz HJSYXTSAXPIPQM-FRKPEAEDSA-N 0 0 295.314 3.187 50 30 CGEARN C/C(=N\N=C(\C)c1ccc(O)cc1)c1ccc(O)cc1 ZINC000016134068 368708747 /nfs/dbraw/zinc/70/87/47/368708747.db2.gz OWVZTWGQGKTLMY-MJZABRMRSA-N 0 0 268.316 3.331 50 30 CGEARN CC(=NNc1nc2ccccc2[nH]1)c1ccccc1 ZINC000016661216 368719605 /nfs/dbraw/zinc/71/96/05/368719605.db2.gz ZFLRKIYBKAPAAQ-WQRHYEAKSA-N 0 0 250.305 3.399 50 30 CGEARN C[C@H](c1ccc(Cl)cc1)[S@@](=O)CCCC#N ZINC000123449327 370912007 /nfs/dbraw/zinc/91/20/07/370912007.db2.gz GWGBSKZHPKJGTO-QLJPJBMISA-N 0 0 255.770 3.453 50 30 CGEARN N#C[C@@H]1C(=O)N[C@H](c2cccs2)C[C@@H]1c1cccs1 ZINC000017467173 368733363 /nfs/dbraw/zinc/73/33/63/368733363.db2.gz IVWPPTBECFOESB-DCAQKATOSA-N 0 0 288.397 3.294 50 30 CGEARN Cc1noc(C(C)C)c1C(=O)OCc1ccccc1C#N ZINC000019194906 368745892 /nfs/dbraw/zinc/74/58/92/368745892.db2.gz LZDOWURSXIOBOU-UHFFFAOYSA-N 0 0 284.315 3.335 50 30 CGEARN C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1 ZINC000019320685 368748103 /nfs/dbraw/zinc/74/81/03/368748103.db2.gz LNWADIFWWOVXBQ-UHFFFAOYSA-N 0 0 298.430 3.298 50 30 CGEARN CCCC(=O)Nc1sc2c(c1C#N)C[C@H](C(C)C)OC2 ZINC000020100239 368802501 /nfs/dbraw/zinc/80/25/01/368802501.db2.gz JKPIDJUECLMKFI-GFCCVEGCSA-N 0 0 292.404 3.456 50 30 CGEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)CO2 ZINC000024358068 368830447 /nfs/dbraw/zinc/83/04/47/368830447.db2.gz OWATYAZLQOTHEU-UKTHLTGXSA-N 0 0 266.296 3.354 50 30 CGEARN CC1CCC(N(C)C(=O)c2cccc(C#N)c2)CC1 ZINC000025625278 368850206 /nfs/dbraw/zinc/85/02/06/368850206.db2.gz GLKACSSLFWJGLI-UHFFFAOYSA-N 0 0 256.349 3.209 50 30 CGEARN Cc1cc(/C=N/c2ccc(Cl)cn2)c([O-])c([N+](=O)[O-])c1 ZINC000033900015 368969915 /nfs/dbraw/zinc/96/99/15/368969915.db2.gz YQRODGTURQUUFT-GIDUJCDVSA-N 0 0 291.694 3.408 50 30 CGEARN CC/N=C1\S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC ZINC000034222236 368972300 /nfs/dbraw/zinc/97/23/00/368972300.db2.gz HXKRHEKUJNAFKU-PFHWNKLJSA-N 0 0 299.399 3.480 50 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N#Cc1c(F)cccc1N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000281734043 195356749 /nfs/dbraw/zinc/35/67/49/195356749.db2.gz DSYAUNOZPOAWBD-VMGRFDJRSA-N 0 0 288.366 3.217 50 30 CGEARN CC(C)C(=O)Nc1sc(=S)c2c(c1C#N)CCC2 ZINC000001522195 169711654 /nfs/dbraw/zinc/71/16/54/169711654.db2.gz MBMMMXKRLMOWCA-UHFFFAOYSA-N 0 0 278.402 3.432 50 30 CGEARN CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccs1 ZINC000000127424 391905570 /nfs/dbraw/zinc/90/55/70/391905570.db2.gz IOVNUCBOCOSPGO-UHFFFAOYSA-N 0 0 274.370 3.482 50 30 CGEARN C[C@@H]1S/C(=N\N=C2CCC(C(C)(C)C)CC2)NC1=O ZINC000005573366 391923554 /nfs/dbraw/zinc/92/35/54/391923554.db2.gz YJLMSRYZGDQCKW-RGURZIINSA-N 0 0 281.425 3.186 50 30 CGEARN Cc1cc2ncc(C#N)c(-c3ccc(Cl)cc3)n2n1 ZINC000005793393 391925304 /nfs/dbraw/zinc/92/53/04/391925304.db2.gz OISKRDNJDXDHDC-UHFFFAOYSA-N 0 0 268.707 3.230 50 30 CGEARN C=CCNC(=O)N[C@H](C)c1cnn(-c2ccccc2C)c1C ZINC000012455608 391930313 /nfs/dbraw/zinc/93/03/13/391930313.db2.gz BDEAUWCMBAAVNP-CYBMUJFWSA-N 0 0 298.390 3.035 50 30 CGEARN C#CCCC(=O)N(Cc1sccc1C)CC(C)C ZINC000055386728 392096542 /nfs/dbraw/zinc/09/65/42/392096542.db2.gz YKPATJJOKXQCHK-UHFFFAOYSA-N 0 0 263.406 3.455 50 30 CGEARN C[C@H](Cc1nnc(S[C@@H](C)C#N)o1)c1ccccc1 ZINC000060385729 392119515 /nfs/dbraw/zinc/11/95/15/392119515.db2.gz SRFZDSOJYJEDSH-MNOVXSKESA-N 0 0 273.361 3.420 50 30 CGEARN C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@H](C)C#N ZINC000071915494 392192835 /nfs/dbraw/zinc/19/28/35/392192835.db2.gz LITCMVXKLSAJLE-GHMZBOCLSA-N 0 0 298.308 3.160 50 30 CGEARN CC(C)Oc1ccc(OC(=O)C2(C#N)CCCC2)cc1 ZINC000072287077 392205966 /nfs/dbraw/zinc/20/59/66/392205966.db2.gz SACGFEBHILGSIW-UHFFFAOYSA-N 0 0 273.332 3.463 50 30 CGEARN Cc1ccc2c(c1)[C@H](NC(=O)N1CCC(C#N)CC1)[C@@H](C)C2 ZINC000096003561 392245643 /nfs/dbraw/zinc/24/56/43/392245643.db2.gz MKNOZLGQNQOJQM-SUMWQHHRSA-N 0 0 297.402 3.174 50 30 CGEARN N#CCCN(Cc1ccccn1)C(=O)/C=C\c1ccccc1 ZINC000096292772 392246935 /nfs/dbraw/zinc/24/69/35/392246935.db2.gz LCYSIPDSEYOWTL-KHPPLWFESA-N 0 0 291.354 3.037 50 30 CGEARN CC(C)n1cc(C(=O)/C=C\c2cccc3c2OCCO3)cn1 ZINC000096313978 392247680 /nfs/dbraw/zinc/24/76/80/392247680.db2.gz PUOXUKCSKRYXRJ-SREVYHEPSA-N 0 0 298.342 3.131 50 30 CGEARN CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O ZINC000100756771 392268287 /nfs/dbraw/zinc/26/82/87/392268287.db2.gz QKRFNJZLDFJRQC-UHFFFAOYSA-N 0 0 279.343 3.304 50 30 CGEARN CCOCCCC(=O)Nc1ncccc1OC(C)C ZINC000328593025 392675914 /nfs/dbraw/zinc/67/59/14/392675914.db2.gz UBCPJGFVVDZNEO-UHFFFAOYSA-N 0 0 266.341 3.274 50 30 CGEARN O=C(CCc1cscn1)Nc1ccn2ccnc2c1 ZINC000328592234 392676053 /nfs/dbraw/zinc/67/60/53/392676053.db2.gz VPBHRAMOSWKCGV-UHFFFAOYSA-N 0 0 272.333 3.012 50 30 CGEARN CC(C)(C)OC(=O)n1c([N+](=O)[O-])cc2ccc(C#N)cc21 ZINC000261493968 393139496 /nfs/dbraw/zinc/13/94/96/393139496.db2.gz MWPKRSPYFXYQRA-UHFFFAOYSA-N 0 0 287.275 3.204 50 30 CGEARN CCCC(Nc1ccccc1OC)=C1C(=O)CCCC1=O ZINC000108365783 397652946 /nfs/dbraw/zinc/65/29/46/397652946.db2.gz TXASXSKXGCRWKG-UHFFFAOYSA-N 0 0 287.359 3.483 50 30 CGEARN O=C1CS/C(=N/C2CCCCC2)N1c1ccccc1 ZINC000110114429 397654166 /nfs/dbraw/zinc/65/41/66/397654166.db2.gz MPYBDEFOCIKLSS-FOCLMDBBSA-N 0 0 274.389 3.455 50 30 CGEARN N#Cc1cccc(NC=CC(=O)c2ccc3c(c2)OCO3)c1 ZINC000044842513 397620275 /nfs/dbraw/zinc/62/02/75/397620275.db2.gz LUISTZWSYGINGH-VOTSOKGWSA-N 0 0 292.294 3.095 50 30 CGEARN CO[C@@]1(C)C(C)(C)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000000340829 285910406 /nfs/dbraw/zinc/91/04/06/285910406.db2.gz BYTUCXKFCVJQJG-HIFRSBDPSA-N 0 0 299.330 3.157 50 30 CGEARN CC(C)[C@H](C(=O)N=C1NCCS1)c1ccc(Cl)cc1 ZINC000003401908 169885292 /nfs/dbraw/zinc/88/52/92/169885292.db2.gz BDZXBWOFMCKTQQ-LBPRGKRZSA-N 0 0 296.823 3.299 50 30 CGEARN Cc1cc(C(=O)O[C@H](C)C#N)c(C)n1-c1ccccc1 ZINC000003460642 169889852 /nfs/dbraw/zinc/88/98/52/169889852.db2.gz ZMONZPSWSZTPFK-GFCCVEGCSA-N 0 0 268.316 3.163 50 30 CGEARN CCOc1ccc2nc(SCC#N)c(C#N)cc2c1 ZINC000004093205 169930446 /nfs/dbraw/zinc/93/04/46/169930446.db2.gz DFDIIWLCRALUSM-UHFFFAOYSA-N 0 0 269.329 3.121 50 30 CGEARN Oc1ccccc1CN=Nc1ncc(-c2ccccc2)cn1 ZINC000004713094 170003551 /nfs/dbraw/zinc/00/35/51/170003551.db2.gz MGIPDXAFIOAPHR-UDWIEESQSA-N 0 0 290.326 3.295 50 30 CGEARN Brc1ccc(CN=Nc2ccccn2)cc1 ZINC000004737977 170008542 /nfs/dbraw/zinc/00/85/42/170008542.db2.gz XQRNYCRKOMTZFY-OQLLNIDSSA-N 0 0 276.137 3.290 50 30 CGEARN CCSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1 ZINC000004755357 170011793 /nfs/dbraw/zinc/01/17/93/170011793.db2.gz IUCVELCPTWNADM-XFXZXTDPSA-N 0 0 292.429 3.476 50 30 CGEARN CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 ZINC000004823047 170023860 /nfs/dbraw/zinc/02/38/60/170023860.db2.gz ZMOHIPHNIXDSOW-CMDGGOBGSA-N 0 0 255.273 3.134 50 30 CGEARN Cn1cccc1/C=C1\CC/C(=C\c2cccn2C)C1=O ZINC000004826108 170024446 /nfs/dbraw/zinc/02/44/46/170024446.db2.gz MXIULFQDWBEWEO-PHEQNACWSA-N 0 0 266.344 3.194 50 30 CGEARN COc1cc(C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000004826056 170024489 /nfs/dbraw/zinc/02/44/89/170024489.db2.gz RBDINFWVFKDSLK-UHFFFAOYSA-N 0 0 284.271 3.054 50 30 CGEARN C[C@@H](NC(=O)c1ccc(C#N)cc1F)c1ccccc1 ZINC000004866393 170033192 /nfs/dbraw/zinc/03/31/92/170033192.db2.gz XUFHTSIHZVNDKN-LLVKDONJSA-N 0 0 268.291 3.188 50 30 CGEARN C=CCOc1cccc(C(=O)N2CCC(C)CC2)c1 ZINC000004868855 170034123 /nfs/dbraw/zinc/03/41/23/170034123.db2.gz JNXOGCRUOJDHSR-UHFFFAOYSA-N 0 0 259.349 3.124 50 30 CGEARN C[C@@](C#N)(NC(=O)CSc1ccc(Cl)cc1)C1CC1 ZINC000005105944 170066659 /nfs/dbraw/zinc/06/66/59/170066659.db2.gz COSRODCDGVCFDT-AWEZNQCLSA-N 0 0 294.807 3.241 50 30 CGEARN COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1 ZINC000005129132 170069171 /nfs/dbraw/zinc/06/91/71/170069171.db2.gz INETVQKSJAGWIA-FNORWQNLSA-N 0 0 282.295 3.320 50 30 biogenic,in-vitro CGEARN CC(C)(C)N1C(=O)C/C(=N\O)C[C@@H]1/C=C/c1ccccc1 ZINC000005284020 170082966 /nfs/dbraw/zinc/08/29/66/170082966.db2.gz AMAVFPPTRZCOSJ-OBIZBPMGSA-N 0 0 286.375 3.320 50 30 CGEARN Cc1ccc(NC(=S)NC[C@H]2CCCO2)cc1C ZINC000005553489 170112327 /nfs/dbraw/zinc/11/23/27/170112327.db2.gz FKZKVUKCZQXVJP-CYBMUJFWSA-N 0 0 264.394 3.180 50 30 CGEARN Cc1n[nH]c(=S)n1N=Cc1c(Cl)cccc1Cl ZINC000005730841 170134632 /nfs/dbraw/zinc/13/46/32/170134632.db2.gz BAAJUAFUSRUINN-WLRTZDKTSA-N 0 0 287.175 3.438 50 30 CGEARN CSC(=N)N/N=C/c1ccc(Cl)cc1Cl ZINC000006007507 170167770 /nfs/dbraw/zinc/16/77/70/170167770.db2.gz SDJMGUHZMPUBLX-WLRTZDKTSA-N 0 0 262.165 3.215 50 30 CGEARN C=CCN=C1NN=C(c2ccc(Cl)cc2)[C@H](C)S1 ZINC000006049390 170172392 /nfs/dbraw/zinc/17/23/92/170172392.db2.gz AAHQVGZLNSLPJR-VIFPVBQESA-N 0 0 279.796 3.311 50 30 CGEARN Cc1cccc(C)c1OC(=O)c1ccc(C#N)cc1 ZINC000006602800 170218351 /nfs/dbraw/zinc/21/83/51/170218351.db2.gz NFWXBPRXWZYETJ-UHFFFAOYSA-N 0 0 251.285 3.394 50 30 CGEARN COC(=O)c1cc2oc(-c3ccccc3)cc2n1C[C@@H]1CO1 ZINC000006640421 170221177 /nfs/dbraw/zinc/22/11/77/170221177.db2.gz ADQWTHNOPPJHBC-GFCCVEGCSA-N 0 0 297.310 3.087 50 30 CGEARN Cc1ccc(OCC/N=C2/c3ccccc3NC2=O)cc1C ZINC000006846262 170248706 /nfs/dbraw/zinc/24/87/06/170248706.db2.gz RHIFUEDGEIJNRB-UHFFFAOYSA-N 0 0 294.354 3.124 50 30 CGEARN C=CCn1c2ccccc2nc1[C@@H]1CC(=O)N(CC(C)C)C1 ZINC000007425195 170284878 /nfs/dbraw/zinc/28/48/78/170284878.db2.gz FSPUDIAVRLKXEX-CQSZACIVSA-N 0 0 297.402 3.194 50 30 CGEARN N#CC1(NC(=O)CSc2cc(F)ccc2F)CCCC1 ZINC000007755140 170300881 /nfs/dbraw/zinc/30/08/81/170300881.db2.gz SFFYJQURQZMTRW-UHFFFAOYSA-N 0 0 296.342 3.009 50 30 CGEARN N#CCCSc1nnc(Cc2cccs2)n1C1CC1 ZINC000007763871 170301326 /nfs/dbraw/zinc/30/13/26/170301326.db2.gz QROPSYHCGLZUGT-UHFFFAOYSA-N 0 0 290.417 3.271 50 30 CGEARN O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1cccc(O)c1 ZINC000007900621 170306864 /nfs/dbraw/zinc/30/68/64/170306864.db2.gz WPMMGAXRKDLQRM-RMKNXTFCSA-N 0 0 290.322 3.474 50 30 CGEARN O=C(/C=C/c1cc2c(c(Cl)c1)OCO2)c1cccnc1 ZINC000008053753 170316650 /nfs/dbraw/zinc/31/66/50/170316650.db2.gz JOMJPCJNFAHYSI-ONEGZZNKSA-N 0 0 287.702 3.360 50 30 CGEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000008195781 170324157 /nfs/dbraw/zinc/32/41/57/170324157.db2.gz ARKLMCACPKPWCN-LBPRGKRZSA-N 0 0 250.301 3.049 50 30 CGEARN C=CCNC(=O)c1ccccc1COc1ccccc1 ZINC000008271600 170328209 /nfs/dbraw/zinc/32/82/09/170328209.db2.gz DJLKAFLTMJXBOY-UHFFFAOYSA-N 0 0 267.328 3.181 50 30 CGEARN C=CCNc1nc(-c2ccc3c(c2)[C@H](C)C(=O)N3)cs1 ZINC000008296826 170329447 /nfs/dbraw/zinc/32/94/47/170329447.db2.gz ADRRLYYSQATJKY-VIFPVBQESA-N 0 0 285.372 3.464 50 30 CGEARN C=CCOc1ccc(C(=O)NCCC)cc1Br ZINC000008722903 170349688 /nfs/dbraw/zinc/34/96/88/170349688.db2.gz ALXRPIRJFNJYIN-UHFFFAOYSA-N 0 0 298.180 3.154 50 30 CGEARN Cc1nc2sccn2c1C(=O)/C=C/c1cccc(O)c1 ZINC000008746294 170354088 /nfs/dbraw/zinc/35/40/88/170354088.db2.gz QAWXQAHCQOCDPM-AATRIKPKSA-N 0 0 284.340 3.306 50 30 CGEARN CC1(C)CC(=O)C=C(NC2Cc3ccccc3C2)C1 ZINC000009356348 170373773 /nfs/dbraw/zinc/37/37/73/170373773.db2.gz WUBADJNBJCTLPC-UHFFFAOYSA-N 0 0 255.361 3.016 50 30 CGEARN N#Cc1ccc(CSc2nc3ncccc3o2)cc1 ZINC000009688119 170384453 /nfs/dbraw/zinc/38/44/53/170384453.db2.gz RZNYSAJPRGJJCT-UHFFFAOYSA-N 0 0 267.313 3.387 50 30 CGEARN CCOc1cc(/C=C2\Cc3c(cccc3O)C2=O)ccc1O ZINC000009954495 170391869 /nfs/dbraw/zinc/39/18/69/170391869.db2.gz APOGYZXWGNTKQY-XYOKQWHBSA-N 0 0 296.322 3.319 50 30 CGEARN N#Cc1ccccc1NC(=O)Nc1ccc2nsnc2c1 ZINC000012340884 170476993 /nfs/dbraw/zinc/47/69/93/170476993.db2.gz OJRVMDNOTBKNMO-UHFFFAOYSA-N 0 0 295.327 3.207 50 30 CGEARN N#Cc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000012938700 170522165 /nfs/dbraw/zinc/52/21/65/170522165.db2.gz BIAAHBBWSROJHW-UHFFFAOYSA-N 0 0 289.338 3.012 50 30 CGEARN N#Cc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000020987425 171282764 /nfs/dbraw/zinc/28/27/64/171282764.db2.gz KQTYWVAZPGLZOK-ZROIWOOFSA-N 0 0 297.383 3.061 50 30 CGEARN N#Cc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1 ZINC000021523645 171316504 /nfs/dbraw/zinc/31/65/04/171316504.db2.gz BQEVBODLVDIWSD-UHFFFAOYSA-N 0 0 276.339 3.020 50 30 CGEARN C=CCOC1=CCCN(C(=O)OCc2ccccc2)C1 ZINC000022057604 171351273 /nfs/dbraw/zinc/35/12/73/171351273.db2.gz HPOAPZDEEXULPS-UHFFFAOYSA-N 0 0 273.332 3.115 50 30 in-vitro CGEARN CCOc1ccc(C2=CC(O)=C(C(C)=O)CC2)cc1 ZINC000022779668 171398632 /nfs/dbraw/zinc/39/86/32/171398632.db2.gz QEFQHIUJKTVFSA-OAHLLOKOSA-N 0 0 258.317 3.037 50 30 CGEARN Cc1ccc(C)c(C(=O)Nc2ccc(OCC#N)cc2)c1 ZINC000023150667 171414574 /nfs/dbraw/zinc/41/45/74/171414574.db2.gz NJJVRNAGQDKBCJ-UHFFFAOYSA-N 0 0 280.327 3.458 50 30 CGEARN N#Cc1cccc(C(=O)Nc2ccc3ccccc3n2)c1 ZINC000036395184 172632885 /nfs/dbraw/zinc/63/28/85/172632885.db2.gz HMXPFRFCAFCYSI-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN N#Cc1ccccc1CNc1ccc(C(=O)NC2CC2)cc1 ZINC000046488970 175397119 /nfs/dbraw/zinc/39/71/19/175397119.db2.gz KLDFXDMRNZOCHO-UHFFFAOYSA-N 0 0 291.354 3.063 50 30 CGEARN N#Cc1csc(C(=O)N2CCC3(C2)CCCCC3)c1 ZINC000084113901 416495640 /nfs/dbraw/zinc/49/56/40/416495640.db2.gz VIPLDERLOBIUMZ-UHFFFAOYSA-N 0 0 274.389 3.416 50 30 CGEARN CC[C@](C)(C#N)NC(=O)Cc1ccc2ccccc2c1 ZINC000040357652 260221426 /nfs/dbraw/zinc/22/14/26/260221426.db2.gz RFYAGRIROVIGIT-QGZVFWFLSA-N 0 0 266.344 3.191 50 30 CGEARN C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000000545988 275730906 /nfs/dbraw/zinc/73/09/06/275730906.db2.gz WYWUNAYYDOLKLE-BPLLEURISA-N 0 0 287.334 3.075 50 30 CGEARN CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(C#N)cc1 ZINC000071283662 276089628 /nfs/dbraw/zinc/08/96/28/276089628.db2.gz CDGFBKPWHDNKIL-CYBMUJFWSA-N 0 0 280.331 3.459 50 30 CGEARN CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@H]3C#N ZINC000014987765 276299808 /nfs/dbraw/zinc/29/98/08/276299808.db2.gz SFLUDBHDSVXCFC-NSHDSACASA-N 0 0 268.316 3.288 50 30 CGEARN BrC#Cc1ccc(Br)cc1 ZINC000096124690 276766384 /nfs/dbraw/zinc/76/63/84/276766384.db2.gz QRFLWWBDRWVAAF-UHFFFAOYSA-N 0 0 259.928 3.153 50 30 CGEARN C=CCn1c(=S)[nH]nc1[C@@H]1C[C@@H]1c1ccccc1 ZINC000015933421 276912080 /nfs/dbraw/zinc/91/20/80/276912080.db2.gz CMFMXWPZLFNEKY-VXGBXAGGSA-N 0 0 257.362 3.398 50 30 CGEARN CC(NC1CCCCC1)=C1C(=O)c2ccccc2C1=O ZINC000100499382 278162166 /nfs/dbraw/zinc/16/21/66/278162166.db2.gz IOBNJVKIJUZPOG-UHFFFAOYSA-N 0 0 269.344 3.262 50 30 CGEARN C[C@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 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/nfs/dbraw/zinc/40/88/01/368408801.db2.gz AZZPLMPBJNPAJJ-UHFFFAOYSA-N 0 0 273.723 3.198 50 30 CGEARN Cn1nnc(-c2cccc(Oc3ccccc3)c2)c1C#N ZINC000002549630 368463311 /nfs/dbraw/zinc/46/33/11/368463311.db2.gz WWMBIWRCWCFBGH-UHFFFAOYSA-N 0 0 276.299 3.146 50 30 CGEARN CC(=O)Nc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000002561647 368465070 /nfs/dbraw/zinc/46/50/70/368465070.db2.gz ORMQVPHTBVYDPV-UHFFFAOYSA-N 0 0 291.306 3.108 50 30 CGEARN CC(C)(C)OC(=O)n1cc(C=O)c2cc(C#N)ccc21 ZINC000002563716 368465124 /nfs/dbraw/zinc/46/51/24/368465124.db2.gz MLUMALLEGSYCHN-UHFFFAOYSA-N 0 0 270.288 3.109 50 30 CGEARN C[C@H](C#N)Sc1nnc(Nc2ccccc2)s1 ZINC000003332989 368502583 /nfs/dbraw/zinc/50/25/83/368502583.db2.gz YCWHMWYIBUFRAI-MRVPVSSYSA-N 0 0 262.363 3.286 50 30 CGEARN O=c1[nH]c2ccccc2nc1N=NCc1ccccc1Cl ZINC000004003206 368526283 /nfs/dbraw/zinc/52/62/83/368526283.db2.gz AUZFCQHCCRIALU-RQZCQDPDSA-N 0 0 298.733 3.023 50 30 CGEARN C/C(NC(=O)/C=C/c1ccccc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000004024741 368527635 /nfs/dbraw/zinc/52/76/35/368527635.db2.gz NCSNEZMBFGPRKD-KAEXLXDOSA-N 0 0 295.382 3.335 50 30 biogenic CGEARN C=C1Cn2c(nnc2-c2ccc(Br)cc2)S1 ZINC000004194879 368534876 /nfs/dbraw/zinc/53/48/76/368534876.db2.gz YZDWBTIYYVQCPK-UHFFFAOYSA-N 0 0 294.177 3.327 50 30 CGEARN O=C(c1cccs1)C1=C(O)C(=O)N[C@H]1c1ccccc1 ZINC000004103633 368531124 /nfs/dbraw/zinc/53/11/24/368531124.db2.gz YQTDVQYKXWIYJG-LBPRGKRZSA-N 0 0 285.324 3.454 50 30 CGEARN N#C[C@H](c1ccccc1)N1CCC(c2ccccc2)=N1 ZINC000004125482 368532825 /nfs/dbraw/zinc/53/28/25/368532825.db2.gz DNDBKGVUGHXLQO-QGZVFWFLSA-N 0 0 261.328 3.361 50 30 CGEARN COc1cccc(/C=C2/COc3ccccc3C2=O)c1 ZINC000003582461 368515001 /nfs/dbraw/zinc/51/50/01/368515001.db2.gz KINCTXZFCJAUIZ-LCYFTJDESA-N 0 0 266.296 3.354 50 30 CGEARN CC[C@@H]1C(=O)C2=C(CC(C)(C)CC2=O)N2CCCC[C@H]12 ZINC000004624973 368553388 /nfs/dbraw/zinc/55/33/88/368553388.db2.gz SZYRLEUXZRXBLL-NWDGAFQWSA-N 0 0 275.392 3.093 50 30 CGEARN CSC(=N)NN=Cc1ccc(-c2ccccc2)cc1 ZINC000004648353 368554761 /nfs/dbraw/zinc/55/47/61/368554761.db2.gz ZCBKCBHJVVTBFD-GZTJUZNOSA-N 0 0 269.373 3.365 50 30 CGEARN O=[N+]([O-])c1ccccc1/N=C/c1ccc2c(c1)OCO2 ZINC000004774921 368558649 /nfs/dbraw/zinc/55/86/49/368558649.db2.gz PUGUQJQYGWHKMP-OVCLIPMQSA-N 0 0 270.244 3.074 50 30 CGEARN O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000005091501 368561403 /nfs/dbraw/zinc/56/14/03/368561403.db2.gz GLOZWQPXJZJOHF-DHZHZOJOSA-N 0 0 293.366 3.419 50 30 CGEARN Cc1cccnc1NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000008656635 368573455 /nfs/dbraw/zinc/57/34/55/368573455.db2.gz HBLHDPVTOCVTRL-UHFFFAOYSA-N 0 0 298.729 3.332 50 30 CGEARN N#Cc1ccc(C(=O)NCCCCOc2ccccc2)cc1 ZINC000011079372 368588838 /nfs/dbraw/zinc/58/88/38/368588838.db2.gz KFDXZYLJLFSKNC-UHFFFAOYSA-N 0 0 294.354 3.147 50 30 CGEARN C=CCSc1ccccc1NC(=O)c1cnc(C)cn1 ZINC000012591460 368621384 /nfs/dbraw/zinc/62/13/84/368621384.db2.gz YMKRUMNHCLMGDV-UHFFFAOYSA-N 0 0 285.372 3.315 50 30 CGEARN COc1ccc(CN(C)Cc2cccc(C#N)c2)c(OC)c1 ZINC000012906445 368633616 /nfs/dbraw/zinc/63/36/16/368633616.db2.gz VBSYMWJKXHCJTP-UHFFFAOYSA-N 0 0 296.370 3.207 50 30 CGEARN CN(C(=O)c1ccc(C#N)cc1)[C@H]1CCc2ccccc21 ZINC000012983405 368638924 /nfs/dbraw/zinc/63/89/24/368638924.db2.gz LUOMAAMUYNHQKY-KRWDZBQOSA-N 0 0 276.339 3.318 50 30 CGEARN C[C@H]1CCCN(C(=S)NCCc2ccccc2)C1 ZINC000013468695 368654195 /nfs/dbraw/zinc/65/41/95/368654195.db2.gz JKTQBRYRZDEJMD-ZDUSSCGKSA-N 0 0 262.422 3.247 50 30 CGEARN COc1ccccc1[C@@H](C)Nc1ncccc1C#N ZINC000015170199 368690544 /nfs/dbraw/zinc/69/05/44/368690544.db2.gz XICOPSCRISNJJE-LLVKDONJSA-N 0 0 253.305 3.135 50 30 CGEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=NNc1ccccc1 ZINC000015775005 368700988 /nfs/dbraw/zinc/70/09/88/368700988.db2.gz CVTKBMLVYAJWMY-XKPXMVKTSA-N 0 0 256.349 3.480 50 30 CGEARN C=CCn1c(=S)[nH]nc1[C@H]1C[C@H]1c1ccccc1 ZINC000015933423 368705293 /nfs/dbraw/zinc/70/52/93/368705293.db2.gz CMFMXWPZLFNEKY-RYUDHWBXSA-N 0 0 257.362 3.398 50 30 CGEARN Cc1nc2cc(/N=C/c3ccccc3O)ccc2n1C ZINC000016671338 368720242 /nfs/dbraw/zinc/72/02/42/368720242.db2.gz QYBZVWJBVOORFZ-LICLKQGHSA-N 0 0 265.316 3.338 50 30 CGEARN Oc1ccccc1CN=Nc1nnc(Cl)c2ccccc21 ZINC000017159453 368728179 /nfs/dbraw/zinc/72/81/79/368728179.db2.gz JTHUSVSZBDFYFR-RQZCQDPDSA-N 0 0 298.733 3.435 50 30 CGEARN O=C(Nc1nc[nH]n1)c1c(Cl)ccc(Cl)c1Cl ZINC000018144244 368740732 /nfs/dbraw/zinc/74/07/32/368740732.db2.gz KBDDCRNUQDKWIA-UHFFFAOYSA-N 0 0 291.525 3.401 50 30 CGEARN COCc1cc(C)nc(NC2CCCCC2)c1C#N ZINC000019794951 368766864 /nfs/dbraw/zinc/76/68/64/368766864.db2.gz QJWCTDCYFSLQAW-UHFFFAOYSA-N 0 0 259.353 3.153 50 30 CGEARN COc1cc(F)ccc1NC(=O)Nc1ccc(C#N)cc1 ZINC000024741186 368834460 /nfs/dbraw/zinc/83/44/60/368834460.db2.gz ANPWIZJMYBDJQK-UHFFFAOYSA-N 0 0 285.278 3.350 50 30 CGEARN COc1ccccc1CNc1cccc(F)c1C#N ZINC000024980872 368837556 /nfs/dbraw/zinc/83/75/56/368837556.db2.gz OQBOXZPUELTCHB-UHFFFAOYSA-N 0 0 256.280 3.318 50 30 CGEARN CC(C)c1nc(C#N)c(NCCc2ccccc2)o1 ZINC000026458812 368859938 /nfs/dbraw/zinc/85/99/38/368859938.db2.gz RPFOXIKSHYCOFY-UHFFFAOYSA-N 0 0 255.321 3.324 50 30 CGEARN C=CCNC(=O)c1cc(C)n(Cc2ccccc2)c1C ZINC000027063515 368867664 /nfs/dbraw/zinc/86/76/64/368867664.db2.gz PRTHRGRXLXUBFS-UHFFFAOYSA-N 0 0 268.360 3.069 50 30 CGEARN N#CCCN(CCC#N)Cn1c(=S)oc2ccccc21 ZINC000025663587 368850943 /nfs/dbraw/zinc/85/09/43/368850943.db2.gz KJNLCDMYBRYXFV-UHFFFAOYSA-N 0 0 286.360 3.051 50 30 CGEARN COC(=O)c1ccc(/C=C2/COc3ccccc3C2=O)cc1 ZINC000033417874 368963914 /nfs/dbraw/zinc/96/39/14/368963914.db2.gz ZGXSZFFFBKCLDC-UVTDQMKNSA-N 0 0 294.306 3.132 50 30 CGEARN C=CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000036638837 369023978 /nfs/dbraw/zinc/02/39/78/369023978.db2.gz LWBIAZDGIREGBQ-UHFFFAOYSA-N 0 0 279.405 3.199 50 30 CGEARN N#Cc1cccc(C(=O)N2CCCc3ccc(F)cc32)c1 ZINC000040117216 369151772 /nfs/dbraw/zinc/15/17/72/369151772.db2.gz ZYGFTZCONCKXCM-UHFFFAOYSA-N 0 0 280.302 3.290 50 30 CGEARN N#Cc1cccnc1NCc1cc(Br)cs1 ZINC000048354249 369344186 /nfs/dbraw/zinc/34/41/86/369344186.db2.gz LRYROWCHIUQVBU-UHFFFAOYSA-N 0 0 294.177 3.389 50 30 CGEARN CC(C)CC(=O)N[C@@H](C#N)c1cccc(Br)c1 ZINC000049896466 369421676 /nfs/dbraw/zinc/42/16/76/369421676.db2.gz CRLQKPFHDDJIGO-LBPRGKRZSA-N 0 0 295.180 3.176 50 30 CGEARN C=CCNc1nnc(SCCOCCC(C)C)s1 ZINC000058154938 369554869 /nfs/dbraw/zinc/55/48/69/369554869.db2.gz RTSXRROPFYNYSE-UHFFFAOYSA-N 0 0 287.454 3.291 50 30 CGEARN CCOc1ccc(C#N)cc1NCc1nc(C(C)C)no1 ZINC000058150626 369555130 /nfs/dbraw/zinc/55/51/30/369555130.db2.gz GDXPNFYWKSEUJD-UHFFFAOYSA-N 0 0 286.335 3.075 50 30 CGEARN C=CCN(CC(F)(F)F)C(=O)/C=C/c1ccc(C#N)cc1 ZINC000058290552 369561392 /nfs/dbraw/zinc/56/13/92/369561392.db2.gz UAJGGNQKHQONLB-BQYQJAHWSA-N 0 0 294.276 3.148 50 30 CGEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2F)o1 ZINC000058281047 369561620 /nfs/dbraw/zinc/56/16/20/369561620.db2.gz IFRDSRQAZYLWSQ-ZZXKWVIFSA-N 0 0 292.237 3.241 50 30 CGEARN Cc1ccc(C#N)cc1NC(=O)N1CCC[C@@H](C)C1 ZINC000058453749 369570354 /nfs/dbraw/zinc/57/03/54/369570354.db2.gz RDXKZJIYZNDTTC-LLVKDONJSA-N 0 0 257.337 3.131 50 30 CGEARN CCn1nc(C)c(/C=C2\Cc3ccccc3C2=O)c1C ZINC000060370828 369586867 /nfs/dbraw/zinc/58/68/67/369586867.db2.gz QNNOOHCNGOZGEP-GXDHUFHOSA-N 0 0 266.344 3.342 50 30 CGEARN Cc1noc(C)c1CNc1oc(-c2ccco2)nc1C#N ZINC000061997197 369613955 /nfs/dbraw/zinc/61/39/55/369613955.db2.gz VMJZNNWPJNTSSH-UHFFFAOYSA-N 0 0 284.275 3.023 50 30 CGEARN CCc1nc(-c2cc(C3CCC3)nc(N)c2C#N)c(C)[nH]1 ZINC000067587189 369720893 /nfs/dbraw/zinc/72/08/93/369720893.db2.gz CHLFAGAZWDGZFY-UHFFFAOYSA-N 0 0 281.363 3.064 50 30 CGEARN CC(C)N(CCC#N)C(=O)c1csc(-c2ccco2)n1 ZINC000065625996 369684964 /nfs/dbraw/zinc/68/49/64/369684964.db2.gz JOBWLDMSFJHICE-UHFFFAOYSA-N 0 0 289.360 3.167 50 30 CGEARN C#CCN(C(=O)c1cccnc1SC)C1CCCCC1 ZINC000065777705 369686850 /nfs/dbraw/zinc/68/68/50/369686850.db2.gz HNADTVNKJAWAIH-UHFFFAOYSA-N 0 0 288.416 3.212 50 30 CGEARN C#Cc1cccc(N(CC)C(=O)c2ccncc2Cl)c1 ZINC000073076756 369849475 /nfs/dbraw/zinc/84/94/75/369849475.db2.gz HLGAJFFEBHFLBS-UHFFFAOYSA-N 0 0 284.746 3.383 50 30 CGEARN C=CCNC(=O)[C@@H](C)S[C@H](C)c1ccc(F)cc1 ZINC000074313668 369874350 /nfs/dbraw/zinc/87/43/50/369874350.db2.gz RIJLVOAOUNLBCS-GHMZBOCLSA-N 0 0 267.369 3.311 50 30 CGEARN Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)s1 ZINC000075149301 369897141 /nfs/dbraw/zinc/89/71/41/369897141.db2.gz RNYFGNRZURGEON-UHFFFAOYSA-N 0 0 298.415 3.098 50 30 CGEARN C=CCOc1ccc(CNc2ccnn2C)cc1Cl ZINC000089741139 370046269 /nfs/dbraw/zinc/04/62/69/370046269.db2.gz IMBQBWQQXBNVJO-UHFFFAOYSA-N 0 0 277.755 3.250 50 30 CGEARN Cc1cc(C(=O)O[C@@H](C)C(C)(C)C#N)nn1-c1ccccc1 ZINC000089600910 370043384 /nfs/dbraw/zinc/04/33/84/370043384.db2.gz ADXIXBAHDXYDMN-ZDUSSCGKSA-N 0 0 297.358 3.276 50 30 CGEARN COCC#CCSc1nc(C)c(Cc2ccccc2)[nH]1 ZINC000089547822 370043479 /nfs/dbraw/zinc/04/34/79/370043479.db2.gz NNUDBMRILHPOLX-UHFFFAOYSA-N 0 0 286.400 3.051 50 30 CGEARN Cc1ccc(F)c(C(=O)N(CC#N)c2ccccc2)c1 ZINC000089611889 370045138 /nfs/dbraw/zinc/04/51/38/370045138.db2.gz IWPRBJBQIXYFRB-UHFFFAOYSA-N 0 0 268.291 3.305 50 30 CGEARN CC(C)Cn1cc(NCc2ccc(C#N)cc2)cn1 ZINC000090200035 370056751 /nfs/dbraw/zinc/05/67/51/370056751.db2.gz GTLWQIVHBVMLOK-UHFFFAOYSA-N 0 0 254.337 3.023 50 30 CGEARN C[C@H](C#N)COC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000089901547 370050528 /nfs/dbraw/zinc/05/05/28/370050528.db2.gz FTXCBHYTLCJNEF-OASPWFOLSA-N 0 0 263.724 3.146 50 30 CGEARN C#CCNC(=O)N(C)[C@H](C)c1cccc(-c2ccncc2)c1 ZINC000095403602 370183993 /nfs/dbraw/zinc/18/39/93/370183993.db2.gz MYTRZRVOWPWLFY-CQSZACIVSA-N 0 0 293.370 3.084 50 30 CGEARN COC(=O)c1ccc(-c2cccc(C#N)c2)c(F)c1 ZINC000097757292 370253254 /nfs/dbraw/zinc/25/32/54/370253254.db2.gz UGZDNTDJJIIYMC-UHFFFAOYSA-N 0 0 255.248 3.151 50 30 CGEARN N#CCCN(CCC#N)Cc1ccc(Cl)c(F)c1 ZINC000097100474 370224531 /nfs/dbraw/zinc/22/45/31/370224531.db2.gz KNRNXFSJWXMHQQ-UHFFFAOYSA-N 0 0 265.719 3.108 50 30 CGEARN Cc1cc(C)nc(NC(=O)N(C)Cc2ccc(C#N)cc2)c1 ZINC000097142926 370231079 /nfs/dbraw/zinc/23/10/79/370231079.db2.gz KFDYTCYHXMZFPS-UHFFFAOYSA-N 0 0 294.358 3.234 50 30 CGEARN C/C(=N\CC/N=C(/C)c1ccccc1O)c1ccccc1O ZINC000103002035 370317236 /nfs/dbraw/zinc/31/72/36/370317236.db2.gz HBWQABMAERJRHP-LRVMPXQBSA-N 0 0 296.370 3.416 50 30 CGEARN O=C(/C=C\c1ccc2nccnc2c1)c1ccco1 ZINC000098053865 370259995 /nfs/dbraw/zinc/25/99/95/370259995.db2.gz QQCUKRZHCYQLQL-XQRVVYSFSA-N 0 0 250.257 3.119 50 30 CGEARN Cc1nn(C)c(C)c1C(=O)/C=C\c1cc(C)c(O)c(C)c1 ZINC000098055364 370261279 /nfs/dbraw/zinc/26/12/79/370261279.db2.gz TWXVDIXGVLHKLU-SREVYHEPSA-N 0 0 284.359 3.255 50 30 CGEARN COc1cc(/C=C\C(=O)c2ccco2)cc(OC)c1 ZINC000098059355 370261480 /nfs/dbraw/zinc/26/14/80/370261480.db2.gz TYOYNCYSFCIJAD-WAYWQWQTSA-N 0 0 258.273 3.193 50 30 CGEARN CN(C(=O)/C=C\c1cccc2cccnc12)C1(C#N)CCC1 ZINC000098055425 370261635 /nfs/dbraw/zinc/26/16/35/370261635.db2.gz WUQOZVOQXDOSNZ-HJWRWDBZSA-N 0 0 291.354 3.153 50 30 CGEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/O)c2C)cc1 ZINC000100213407 370274093 /nfs/dbraw/zinc/27/40/93/370274093.db2.gz ZERMLJLHYKCEFI-LICLKQGHSA-N 0 0 286.331 3.079 50 30 CGEARN CSc1ccccc1NC(=O)N1CCC(C#N)CC1 ZINC000104975218 370348870 /nfs/dbraw/zinc/34/88/70/370348870.db2.gz HQODBVCSTNZXOH-UHFFFAOYSA-N 0 0 275.377 3.176 50 30 CGEARN Cc1nc(C#N)c(C#N)n1Cc1cc(Cl)ccc1Cl ZINC000135480669 371430656 /nfs/dbraw/zinc/43/06/56/371430656.db2.gz LBHYGYVVQSWESF-UHFFFAOYSA-N 0 0 291.141 3.290 50 30 CGEARN N#CCCN(Cc1cccnc1)Cc1cccc2[nH]ccc21 ZINC000159076258 372105625 /nfs/dbraw/zinc/10/56/25/372105625.db2.gz IUEFEIGSYUXFHF-UHFFFAOYSA-N 0 0 290.370 3.479 50 30 CGEARN C=C(C)C[C@@H](C)C(=O)NCC1([C@H](O)c2ccccc2)CC1 ZINC000170597137 372641898 /nfs/dbraw/zinc/64/18/98/372641898.db2.gz AYOQDGJVDCRHMG-GDBMZVCRSA-N 0 0 287.403 3.219 50 30 CGEARN C=CCC(CC=C)C(=O)Nc1cccc(Cl)c1C(N)=O ZINC000084638108 541933758 /nfs/dbraw/zinc/93/37/58/541933758.db2.gz VASVVJBJBUBIFT-UHFFFAOYSA-N 0 0 292.766 3.146 50 30 CGEARN O=C(CCOC1c2ccccc2C=Cc2ccccc21)NO ZINC000252494920 189977627 /nfs/dbraw/zinc/97/76/27/189977627.db2.gz OICURVFAVPIRRM-UHFFFAOYSA-N 0 0 295.338 3.172 50 30 CGEARN N#Cc1ccc2c(c1)N(C(=O)Nc1cccc(F)c1)CC2 ZINC000225511694 376314515 /nfs/dbraw/zinc/31/45/15/376314515.db2.gz WZRHMFUEFHMXNR-UHFFFAOYSA-N 0 0 281.290 3.292 50 30 CGEARN N#Cc1cc(CN(C#N)c2ccc(F)cc2)ccc1F ZINC000225643554 376320527 /nfs/dbraw/zinc/32/05/27/376320527.db2.gz MFQSMJAGCNCGQE-UHFFFAOYSA-N 0 0 269.254 3.324 50 30 CGEARN C=CCCc1ccccc1NC(=O)c1cc(C)no1 ZINC000225712828 376321878 /nfs/dbraw/zinc/32/18/78/376321878.db2.gz LDSQKYCLAOZGJN-UHFFFAOYSA-N 0 0 256.305 3.354 50 30 CGEARN C[C@H](NC(=O)c1nc(Cl)cs1)c1cccc(C#N)c1 ZINC000225715653 376322110 /nfs/dbraw/zinc/32/21/10/376322110.db2.gz BAYQWNXJDHDAKR-QMMMGPOBSA-N 0 0 291.763 3.159 50 30 CGEARN CCN(CC)C(=O)c1ccc(NC2=CC(=O)CCC2)cc1 ZINC000226759766 376371732 /nfs/dbraw/zinc/37/17/32/376371732.db2.gz BTNUXTFYYLJJLM-UHFFFAOYSA-N 0 0 286.375 3.217 50 30 CGEARN CCn1ncc(/C=C2\Cc3ccccc3C2=O)c1C ZINC000227173067 376384193 /nfs/dbraw/zinc/38/41/93/376384193.db2.gz NAQOPHPWZNKXNI-UKTHLTGXSA-N 0 0 252.317 3.034 50 30 CGEARN COC(=O)c1cc(Br)c(C#N)c(C(F)F)c1 ZINC000263622998 190070095 /nfs/dbraw/zinc/07/00/95/190070095.db2.gz CUBNRYCUIQPIJZ-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN CON=Cc1csc(Nc2cccc(C)c2C)n1 ZINC000245284254 376802714 /nfs/dbraw/zinc/80/27/14/376802714.db2.gz RABKRHLUKNCNJI-UHFFFAOYSA-N 0 0 261.350 3.484 50 30 CGEARN Cc1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1 ZINC000170082816 542179438 /nfs/dbraw/zinc/17/94/38/542179438.db2.gz PCRIOERMJMULFK-UHFFFAOYSA-N 0 0 279.343 3.112 50 30 CGEARN O=C1C=Cc2ccccc2C1=NNc1ccc(F)cc1 ZINC000252428529 377620884 /nfs/dbraw/zinc/62/08/84/377620884.db2.gz JVWFIVNMRIMUDD-UHFFFAOYSA-N 0 0 266.275 3.238 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1N=Cc1ccc(C#N)cc1 ZINC000252460202 377624345 /nfs/dbraw/zinc/62/43/45/377624345.db2.gz CNNUJGNKLLYAKZ-UHFFFAOYSA-N 0 0 281.271 3.226 50 30 CGEARN C=C(C)c1nc(C#N)c(N=NCc2cccs2)o1 ZINC000252477216 377625960 /nfs/dbraw/zinc/62/59/60/377625960.db2.gz KFZXNGZNCOGXKG-UHFFFAOYSA-N 0 0 258.306 3.087 50 30 CGEARN CCOc1cccc(C=Nc2ccc3n[nH]cc3c2)c1O ZINC000252617626 377642548 /nfs/dbraw/zinc/64/25/48/377642548.db2.gz KXFRSXWGDNLXME-UHFFFAOYSA-N 0 0 281.315 3.418 50 30 CGEARN CC1=CC(=NOC(=O)/C=C\c2ccccc2)C(C)=CC1=O ZINC000252628536 377643277 /nfs/dbraw/zinc/64/32/77/377643277.db2.gz SSJPFXXSBQHXNP-ZWPNLBJGSA-N 0 0 281.311 3.074 50 30 CGEARN CCCC(C)N=Nc1nnc2c3ccccc3[nH]c2n1 ZINC000252638153 377645407 /nfs/dbraw/zinc/64/54/07/377645407.db2.gz XZSSSRITODDULY-UHFFFAOYSA-N 0 0 268.324 3.094 50 30 CGEARN N#Cc1ncccc1NCC1(c2ccccc2)CCOCC1 ZINC000252538037 377637842 /nfs/dbraw/zinc/63/78/42/377637842.db2.gz MOINSGCAGIQHKP-UHFFFAOYSA-N 0 0 293.370 3.114 50 30 CGEARN S=C(NN=Cc1c[nH]c2ccccc12)Nc1ccccc1 ZINC000254526793 377710127 /nfs/dbraw/zinc/71/01/27/377710127.db2.gz FMUWNGSZLDHRAS-UHFFFAOYSA-N 0 0 294.383 3.488 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C\c1cccc2[nH]ccc21 ZINC000407986242 379987268 /nfs/dbraw/zinc/98/72/68/379987268.db2.gz KFVHDJSQDSWMCB-PXNMLYILSA-N 0 0 277.279 3.490 50 30 biogenic CGEARN C#C[C@@H](NCc1ccc(C(=O)OC)cc1)c1ccc(F)cc1 ZINC000408516940 380016208 /nfs/dbraw/zinc/01/62/08/380016208.db2.gz KSBIOXWORHQNIL-QGZVFWFLSA-N 0 0 297.329 3.076 50 30 CGEARN Cc1ccc(N[C@]2(C#N)c3ccccc3NC2=O)cc1C ZINC000000201696 169573081 /nfs/dbraw/zinc/57/30/81/169573081.db2.gz SRQGGZFNROIJCS-QGZVFWFLSA-N 0 0 277.327 3.087 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1CC2=O ZINC000000518990 169660973 /nfs/dbraw/zinc/66/09/73/169660973.db2.gz SLCRAQCAZMKMBD-CQSZACIVSA-N 0 0 295.382 3.202 50 30 biogenic CGEARN O=C1c2ccccc2O[C@H]2Nc3ccccc3NC=C12 ZINC000001792427 285025855 /nfs/dbraw/zinc/02/58/55/285025855.db2.gz MOFZSNYMUHDMBI-MRXNPFEDSA-N 0 0 264.284 3.009 50 30 CGEARN C=C1CCN(C(=O)C2(CCOCC)CCCC2)CC1 ZINC000357126228 256848299 /nfs/dbraw/zinc/84/82/99/256848299.db2.gz NLNNSDWGUCBBKY-UHFFFAOYSA-N 0 0 265.397 3.152 50 30 CGEARN CC(C)CNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000000544472 169665683 /nfs/dbraw/zinc/66/56/83/169665683.db2.gz OUKRUBQZDVQGJB-UHFFFAOYSA-N 0 0 286.291 3.189 50 30 CGEARN N#Cc1cc(C(Cl)(Cl)Cl)cnc1Cl ZINC000002167992 391913501 /nfs/dbraw/zinc/91/35/01/391913501.db2.gz GTAFBGFEKZNUNO-UHFFFAOYSA-N 0 0 255.919 3.433 50 30 CGEARN N#CCc1ccccc1C(=O)OCc1ccc(F)cc1 ZINC000022714944 391946684 /nfs/dbraw/zinc/94/66/84/391946684.db2.gz INIDOYYLSVLNSS-UHFFFAOYSA-N 0 0 269.275 3.249 50 30 CGEARN C=C(C)CSc1nnc(Cc2cccc(F)c2)o1 ZINC000067754671 392161009 /nfs/dbraw/zinc/16/10/09/392161009.db2.gz JTXHLOUDROSBIW-UHFFFAOYSA-N 0 0 264.325 3.468 50 30 CGEARN Cc1ccc(C(=O)N[C@](C)(C#N)CCc2ccccc2)cn1 ZINC000071893456 392193070 /nfs/dbraw/zinc/19/30/70/392193070.db2.gz WKPVFQVUKFNANJ-SFHVURJKSA-N 0 0 293.370 3.035 50 30 CGEARN N#Cc1ccc(OC(Cl)(Cl)Cl)cc1F ZINC000095215768 392243209 /nfs/dbraw/zinc/24/32/09/392243209.db2.gz ZQUYNVJOVCPYEN-UHFFFAOYSA-N 0 0 254.475 3.404 50 30 CGEARN CCSc1cc(C(=O)N(CC#N)C2CCCC2)ccn1 ZINC000078208219 392217361 /nfs/dbraw/zinc/21/73/61/392217361.db2.gz PVYBCPPPSRMLRN-UHFFFAOYSA-N 0 0 289.404 3.102 50 30 CGEARN COc1cc(/C=C\C(=O)c2cccc(C#N)c2)ccc1O ZINC000096179254 392245831 /nfs/dbraw/zinc/24/58/31/392245831.db2.gz CHWMTEJWLHCWFW-ALCCZGGFSA-N 0 0 279.295 3.169 50 30 CGEARN Cc1csc([C@@H](C#N)C(=O)Cc2cc(C)ccc2C)n1 ZINC000096403784 392248906 /nfs/dbraw/zinc/24/89/06/392248906.db2.gz XEGHBZFOPQFDNN-AWEZNQCLSA-N 0 0 284.384 3.487 50 30 CGEARN C/C(=C/C(=O)N(CCC#N)C1CC1)c1cccc(F)c1 ZINC000096416928 392252710 /nfs/dbraw/zinc/25/27/10/392252710.db2.gz GICABUXJIWUXRF-BENRWUELSA-N 0 0 272.323 3.134 50 30 CGEARN CC(=O)/C(C)=C(/NC(=O)c1ccccc1)c1ccccc1 ZINC000103706861 397648984 /nfs/dbraw/zinc/64/89/84/397648984.db2.gz FTTLNEAMSNYHPI-GHRIWEEISA-N 0 0 279.339 3.437 50 30 CGEARN Cc1ccc(/C=C2/C(=O)ON=C2c2ccc(C)cc2)o1 ZINC000103897669 397649544 /nfs/dbraw/zinc/64/95/44/397649544.db2.gz UCAWQQVUBVYQQD-NTEUORMPSA-N 0 0 267.284 3.241 50 30 CGEARN Cc1ccc(/C=C\C(=O)c2ccccc(=O)c2O)c(C)c1 ZINC000105073489 397650926 /nfs/dbraw/zinc/65/09/26/397650926.db2.gz ODTXUWRROVEXCV-KTKRTIGZSA-N 0 0 280.323 3.265 50 30 CGEARN Cc1ccc2[nH]c([C@H]3CCCN([C@H](C)CC#N)C3)nc2c1 ZINC000108461450 397653119 /nfs/dbraw/zinc/65/31/19/397653119.db2.gz HMFAPOWGFKHVKF-KGLIPLIRSA-N 0 0 282.391 3.353 50 30 CGEARN COc1ccccc1Oc1ccc(CNC(=O)CC#N)cc1 ZINC000011961098 397604254 /nfs/dbraw/zinc/60/42/54/397604254.db2.gz FYPQWWARNIHYKC-UHFFFAOYSA-N 0 0 296.326 3.017 50 30 CGEARN CCc1sc(C(=O)N(CC)C[C@@H](C)C#N)cc1C ZINC000058209357 397636977 /nfs/dbraw/zinc/63/69/77/397636977.db2.gz ASNDTASBEQTLRX-JTQLQIEISA-N 0 0 264.394 3.241 50 30 CGEARN COc1cc(/C=C2/Nc3ccccc3C2=O)cc(OC)c1 ZINC000100253314 286190356 /nfs/dbraw/zinc/19/03/56/286190356.db2.gz XFUZPGFXIDTJHP-CXUHLZMHSA-N 0 0 281.311 3.353 50 30 CGEARN Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004912443 292262048 /nfs/dbraw/zinc/26/20/48/292262048.db2.gz ZQELYAZHXWEOGQ-CYBMUJFWSA-N 0 0 283.371 3.242 50 30 CGEARN CN(C)C(=O)c1cccc(Nc2ccc(C#N)cc2)c1 ZINC000089312132 287088767 /nfs/dbraw/zinc/08/87/67/287088767.db2.gz YNEQSEYTRSJUJM-UHFFFAOYSA-N 0 0 265.316 3.004 50 30 CGEARN C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N ZINC000002207747 169781702 /nfs/dbraw/zinc/78/17/02/169781702.db2.gz XMEZUIVLHTUGEP-UHFFFAOYSA-N 0 0 297.383 3.339 50 30 CGEARN CN(C)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 ZINC000002561952 169809405 /nfs/dbraw/zinc/80/94/05/169809405.db2.gz NDENDJCTMXBJEU-UHFFFAOYSA-N 0 0 292.338 3.128 50 30 CGEARN N#Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 ZINC000002875635 169839836 /nfs/dbraw/zinc/83/98/36/169839836.db2.gz NJOUACYQBDIRGQ-UHFFFAOYSA-N 0 0 254.245 3.045 50 30 CGEARN N#Cc1ccccc1NC(=O)COc1ccc2c(c1)CCC2 ZINC000003357850 169882417 /nfs/dbraw/zinc/88/24/17/169882417.db2.gz FLSFHNAWOLVBSE-UHFFFAOYSA-N 0 0 292.338 3.064 50 30 CGEARN C/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000004535650 169979645 /nfs/dbraw/zinc/97/96/45/169979645.db2.gz VCMQSLVLGQJDBN-NTEUORMPSA-N 0 0 290.300 3.237 50 30 CGEARN CNC(=S)N(Cc1ccccc1)/N=C\c1ccccc1 ZINC000004579406 169986272 /nfs/dbraw/zinc/98/62/72/169986272.db2.gz KQBGKYJFHDWQKT-PDGQHHTCSA-N 0 0 283.400 3.027 50 30 CGEARN CC(=NNc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004700354 170001294 /nfs/dbraw/zinc/00/12/94/170001294.db2.gz SGEYHIVLGZVAJO-PTNGSMBKSA-N 0 0 255.277 3.431 50 30 CGEARN O=[N+]([O-])c1ccc(N=NC2CCC[C@H]3C[C@H]32)c([N+](=O)[O-])c1 ZINC000004738298 170008231 /nfs/dbraw/zinc/00/82/31/170008231.db2.gz CKOPHTFEWGXHCL-YTUMRLNUSA-N 0 0 290.279 3.091 50 30 CGEARN CCCC(=NNc1ccccc1)c1cc(O)c(O)cc1O ZINC000004827474 170025204 /nfs/dbraw/zinc/02/52/04/170025204.db2.gz QZAQOBLTJVJATQ-AQTBWJFISA-N 0 0 286.331 3.420 50 30 CGEARN C=CCNC(=O)Cc1coc2cc(C)c(Cl)cc12 ZINC000004839205 170027353 /nfs/dbraw/zinc/02/73/53/170027353.db2.gz VTAWUZQXFQVDON-UHFFFAOYSA-N 0 0 263.724 3.239 50 30 CGEARN COc1ccc(C=NNc2ccc(C)cc2)cc1OC ZINC000005003116 170053649 /nfs/dbraw/zinc/05/36/49/170053649.db2.gz QPDPBZZRMDMVOE-GZTJUZNOSA-N 0 0 270.332 3.458 50 30 CGEARN N#Cc1nc(Cc2ccccc2)oc1NCc1ccco1 ZINC000005027923 170057703 /nfs/dbraw/zinc/05/77/03/170057703.db2.gz ZBNPRBRAJLIJEG-UHFFFAOYSA-N 0 0 279.299 3.342 50 30 CGEARN Cc1nc2ccccc2nc1N=NCc1ccccc1O ZINC000005029798 170058242 /nfs/dbraw/zinc/05/82/42/170058242.db2.gz WIJXJAZNEMYMOR-LICLKQGHSA-N 0 0 278.315 3.090 50 30 CGEARN C=CCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000005126657 170068849 /nfs/dbraw/zinc/06/88/49/170068849.db2.gz YPIGNUMESDLCCN-UHFFFAOYSA-N 0 0 295.342 3.033 50 30 CGEARN S=C(N=NCc1cccs1)Nc1ccccc1 ZINC000005237136 170078391 /nfs/dbraw/zinc/07/83/91/170078391.db2.gz GFHBQBMHIDHBNM-LCYFTJDESA-N 0 0 261.375 3.480 50 30 CGEARN NC(=NOCc1ccc(Cl)cc1Cl)c1ccccn1 ZINC000005280586 170082280 /nfs/dbraw/zinc/08/22/80/170082280.db2.gz COYIYZJIXNSVTB-UHFFFAOYSA-N 0 0 296.157 3.226 50 30 CGEARN COc1cc(C#N)ccc1OCc1ccc(C#N)cc1 ZINC000005429844 170098725 /nfs/dbraw/zinc/09/87/25/170098725.db2.gz XYRPKQXUSDFCTQ-UHFFFAOYSA-N 0 0 264.284 3.018 50 30 CGEARN C=CCN(CC=C)C(=O)[C@@H](C)Oc1cccc(Cl)c1 ZINC000005528675 170108867 /nfs/dbraw/zinc/10/88/67/170108867.db2.gz UWPYNKQGFCYRFT-GFCCVEGCSA-N 0 0 279.767 3.308 50 30 CGEARN Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000005543227 170111255 /nfs/dbraw/zinc/11/12/55/170111255.db2.gz HKOJASIODBIBOR-OQLLNIDSSA-N 0 0 256.261 3.359 50 30 CGEARN C=CCn1c(COc2ccccc2C)n[nH]c1=S ZINC000005730807 170134418 /nfs/dbraw/zinc/13/44/18/170134418.db2.gz UXZAKEGSCMCZGC-UHFFFAOYSA-N 0 0 261.350 3.014 50 30 CGEARN Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C#N)c1 ZINC000005830255 170144819 /nfs/dbraw/zinc/14/48/19/170144819.db2.gz XAHIGEOCQAWSKF-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1)OCO2 ZINC000005955751 170162253 /nfs/dbraw/zinc/16/22/53/170162253.db2.gz ZPMFJDRYWAXBPS-XVNBXDOJSA-N 0 0 268.268 3.017 50 30 CGEARN Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1[N+](=O)[O-] ZINC000006287440 170188430 /nfs/dbraw/zinc/18/84/30/170188430.db2.gz BYXXOCCFYXRTTH-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN C=C(C)CNC(=S)Nc1ccc2nc(C)sc2c1 ZINC000006334392 170193023 /nfs/dbraw/zinc/19/30/23/170193023.db2.gz CZDPIRFEEANULY-UHFFFAOYSA-N 0 0 277.418 3.467 50 30 CGEARN N#CCOC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000006453173 170202357 /nfs/dbraw/zinc/20/23/57/170202357.db2.gz NMAHZHALOHRRKL-DUXPYHPUSA-N 0 0 256.088 3.073 50 30 CGEARN CCn1nccc1C(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000006490105 170206160 /nfs/dbraw/zinc/20/61/60/170206160.db2.gz ICXGXBMNJMGCKM-VMPITWQZSA-N 0 0 292.285 3.401 50 30 CGEARN Cn1c2ccccc2nc1SC[C@@H](C#N)CCC#N ZINC000007034051 170262790 /nfs/dbraw/zinc/26/27/90/170262790.db2.gz BMXAKJZHEMDGCM-LLVKDONJSA-N 0 0 270.361 3.109 50 30 CGEARN N#Cc1cccnc1SCc1nnc(-c2ccccc2)o1 ZINC000007051855 170264199 /nfs/dbraw/zinc/26/41/99/170264199.db2.gz SKZJSLJDPSILTI-UHFFFAOYSA-N 0 0 294.339 3.296 50 30 CGEARN O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O ZINC000007089644 170267078 /nfs/dbraw/zinc/26/70/78/170267078.db2.gz SQKUATVLPMTXAZ-MDZDMXLPSA-N 0 0 286.714 3.302 50 30 CGEARN C[C@H](C#N)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000007548322 170290458 /nfs/dbraw/zinc/29/04/58/170290458.db2.gz MNIMSVBEVYEXIK-SNVBAGLBSA-N 0 0 290.319 3.102 50 30 CGEARN N#Cc1ccsc1NC(=O)CCN1CCc2ccccc21 ZINC000007600826 170292483 /nfs/dbraw/zinc/29/24/83/170292483.db2.gz CKCDQTDGNHDCDA-UHFFFAOYSA-N 0 0 297.383 3.011 50 30 CGEARN N#Cc1ccsc1NC(=O)c1cc(F)cc(F)c1 ZINC000007796763 170303832 /nfs/dbraw/zinc/30/38/32/170303832.db2.gz ROHQGESKDPSYME-UHFFFAOYSA-N 0 0 264.256 3.150 50 30 CGEARN CN(C)c1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1 ZINC000008652002 170343918 /nfs/dbraw/zinc/34/39/18/170343918.db2.gz BJWJZTDHDARRCW-XGICHPGQSA-N 0 0 267.328 3.354 50 30 CGEARN Cc1cccc(C)c1NC(=O)CNc1ccc(C#N)cc1 ZINC000009217736 170367032 /nfs/dbraw/zinc/36/70/32/170367032.db2.gz TWCZNSABMAESAT-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN COc1ccccc1NC(=O)/C=C/c1ccc(C#N)cc1 ZINC000009642115 170383536 /nfs/dbraw/zinc/38/35/36/170383536.db2.gz VSOQIENIOVGYLS-ZHACJKMWSA-N 0 0 278.311 3.219 50 30 CGEARN N#Cc1ccc(CNc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000009911046 170389789 /nfs/dbraw/zinc/38/97/89/170389789.db2.gz YTUAGIINXDMXOQ-UHFFFAOYSA-N 0 0 271.251 3.218 50 30 CGEARN Cc1ccc(NCC(=O)Nc2ccccc2C#N)cc1F ZINC000010023948 170395995 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/nfs/dbraw/zinc/68/96/50/170689650.db2.gz NZZMEYKZNUCWOY-UHFFFAOYSA-N 0 0 252.273 3.111 50 30 CGEARN CCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C ZINC000020358404 171157330 /nfs/dbraw/zinc/15/73/30/171157330.db2.gz RZEINOPOLDPXRL-UHFFFAOYSA-N 0 0 295.342 3.051 50 30 CGEARN C=CCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N ZINC000020446664 171206936 /nfs/dbraw/zinc/20/69/36/171206936.db2.gz LCZUGPNQKPKYRW-VMPITWQZSA-N 0 0 269.279 3.454 50 30 CGEARN COc1ccc(OCc2ccc(C#N)cc2)c(C(C)=O)c1 ZINC000021024674 171291106 /nfs/dbraw/zinc/29/11/06/171291106.db2.gz COLVJGLDKZBIEC-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN Cc1cc(CSc2nc(C)cc(C)c2C#N)on1 ZINC000024419578 171435214 /nfs/dbraw/zinc/43/52/14/171435214.db2.gz IQOKBPYVDGEELN-UHFFFAOYSA-N 0 0 259.334 3.159 50 30 CGEARN C#CCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C ZINC000024587522 171437278 /nfs/dbraw/zinc/43/72/78/171437278.db2.gz UQJYODDDHSMHGD-UHFFFAOYSA-N 0 0 290.775 3.135 50 30 CGEARN CN(Cc1ccc(C#N)cc1)C(=O)C(C)(C)c1ccccc1 ZINC000025118959 171448947 /nfs/dbraw/zinc/44/89/47/171448947.db2.gz OFIUFYSMUNXVJS-UHFFFAOYSA-N 0 0 292.382 3.494 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1cc(Cl)ccc1Cl ZINC000040357308 174245740 /nfs/dbraw/zinc/24/57/40/174245740.db2.gz LUORUKBOOZUBGI-LBPRGKRZSA-N 0 0 271.147 3.415 50 30 CGEARN Cn1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cn1 ZINC000044027417 175138732 /nfs/dbraw/zinc/13/87/32/175138732.db2.gz ARLMMAUXDFEJJR-FARCUNLSSA-N 0 0 280.249 3.335 50 30 CGEARN COc1ccc([C@@H](C)N(C)C[C@H](C#N)CCC#N)cc1 ZINC000044907673 175274894 /nfs/dbraw/zinc/27/48/94/175274894.db2.gz QLSIXTNXNOISIE-KGLIPLIRSA-N 0 0 271.364 3.132 50 30 CGEARN COc1ccccc1[C@@H](C)N(C)C(=O)c1cccc(C#N)c1 ZINC000044909026 175275250 /nfs/dbraw/zinc/27/52/50/175275250.db2.gz GRGXHHFGCXBYDA-CYBMUJFWSA-N 0 0 294.354 3.400 50 30 CGEARN CC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2)CCC1 ZINC000045328516 175359560 /nfs/dbraw/zinc/35/95/60/175359560.db2.gz MVZPOTHSWMRTJZ-UHFFFAOYSA-N 0 0 272.348 3.462 50 30 CGEARN C[C@@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc(C#N)cc1 ZINC000046530435 175397812 /nfs/dbraw/zinc/39/78/12/175397812.db2.gz CGOAOGOXVLTRCQ-LBPRGKRZSA-N 0 0 298.390 3.432 50 30 CGEARN CCN(C(=O)CNc1ccc(C#N)cc1)C1CCCCC1 ZINC000054530353 175561643 /nfs/dbraw/zinc/56/16/43/175561643.db2.gz RGKOTTMXYWAKNC-UHFFFAOYSA-N 0 0 285.391 3.151 50 30 CGEARN N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1cc(F)ccc1F ZINC000071747178 176258775 /nfs/dbraw/zinc/25/87/75/176258775.db2.gz QBRMYUMFZXRYJC-UHFFFAOYSA-N 0 0 296.280 3.476 50 30 CGEARN C=CCNC(=O)c1cc2occc2c(OC(C)C)c1 ZINC000072240210 176347960 /nfs/dbraw/zinc/34/79/60/176347960.db2.gz DXZVYZBMRQGAKY-UHFFFAOYSA-N 0 0 259.305 3.136 50 30 CGEARN CCOc1ccc(C=CC(=O)[C@@H](C#N)c2ccccn2)cc1 ZINC000049456550 416471631 /nfs/dbraw/zinc/47/16/31/416471631.db2.gz PFPGWPMWEOAPQN-KXKDPZRNSA-N 0 0 292.338 3.370 50 30 CGEARN COc1ccc(C(=O)C=CNc2ccc3n[nH]cc3c2)cc1 ZINC000004714763 260016008 /nfs/dbraw/zinc/01/60/08/260016008.db2.gz UWQPNRDIHVUBEJ-CMDGGOBGSA-N 0 0 293.326 3.380 50 30 CGEARN CC[C@H](C(=O)ONC(=N)c1cccc(C)c1)c1ccccc1 ZINC000018172973 260112167 /nfs/dbraw/zinc/11/21/67/260112167.db2.gz FCBTXBRZZOVROK-INIZCTEOSA-N 0 0 296.370 3.352 50 30 CGEARN C=CCNC(=O)c1cccc(OCc2ccccc2)c1 ZINC000002951490 261293526 /nfs/dbraw/zinc/29/35/26/261293526.db2.gz WNWVARYSYVBFRO-UHFFFAOYSA-N 0 0 267.328 3.181 50 30 CGEARN C(#CC1(N2CCOCC2)CCCCC1)c1ccccc1 ZINC000019770678 275388375 /nfs/dbraw/zinc/38/83/75/275388375.db2.gz KTDJACDNVCTONF-UHFFFAOYSA-N 0 0 269.388 3.073 50 30 CGEARN CC(C)N1c2ccccc2C(=NNc2ccc(F)cc2)C1=O ZINC000100322680 275652755 /nfs/dbraw/zinc/65/27/55/275652755.db2.gz MBYPTVVSMYMKSF-CAPFRKAQSA-N 0 0 297.333 3.397 50 30 CGEARN C=C(C)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2 ZINC000012664615 275738982 /nfs/dbraw/zinc/73/89/82/275738982.db2.gz CGNNUPJWGODUQJ-UHFFFAOYSA-N 0 0 272.348 3.068 50 30 biogenic CGEARN CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC[C@@H]3C#N ZINC000014987762 276444986 /nfs/dbraw/zinc/44/49/86/276444986.db2.gz SFLUDBHDSVXCFC-LLVKDONJSA-N 0 0 268.316 3.288 50 30 CGEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(N)n1 ZINC000019093823 277263493 /nfs/dbraw/zinc/26/34/93/277263493.db2.gz WISJGGNIPNAXTN-UHFFFAOYSA-N 0 0 251.333 3.500 50 30 CGEARN C[C@H]1CN(c2snc(Cl)c2C#N)C(C)(C)C1 ZINC000225543395 278448590 /nfs/dbraw/zinc/44/85/90/278448590.db2.gz CMNPISXKYSWNGH-SSDOTTSWSA-N 0 0 255.774 3.293 50 30 CGEARN Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)o1 ZINC000020479788 278767272 /nfs/dbraw/zinc/76/72/72/278767272.db2.gz CZVYJCSLTZWIAE-VIFPVBQESA-N 0 0 267.332 3.229 50 30 CGEARN N#Cc1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1 ZINC000034577805 279528980 /nfs/dbraw/zinc/52/89/80/279528980.db2.gz CXPHTLZTWNECJC-UHFFFAOYSA-N 0 0 280.327 3.350 50 30 CGEARN Cc1[nH]c(=O)c(C#N)cc1-c1csc(-c2ccccc2)n1 ZINC000003118378 280182060 /nfs/dbraw/zinc/18/20/60/280182060.db2.gz UJXSTLXCNHTTRQ-UHFFFAOYSA-N 0 0 293.351 3.346 50 30 CGEARN Oc1ccc(Br)cc1/C=N/c1nccs1 ZINC000086041037 280451526 /nfs/dbraw/zinc/45/15/26/280451526.db2.gz QEWNZPOSOPGCFS-AWNIVKPZSA-N 0 0 283.150 3.362 50 30 CGEARN Cc1ccc2c(c1)c1c(n2CCC#N)C(=O)CCC1 ZINC000002464539 281130416 /nfs/dbraw/zinc/13/04/16/281130416.db2.gz XDZQOJLBGAVNKI-UHFFFAOYSA-N 0 0 252.317 3.382 50 30 biogenic CGEARN Cc1cccc2c1C(=O)N(C)[C@H](c1cccc(C#N)c1)N2 ZINC000065607364 281267741 /nfs/dbraw/zinc/26/77/41/281267741.db2.gz HUEPOPRVAARZOA-MRXNPFEDSA-N 0 0 277.327 3.063 50 30 CGEARN COc1ccc([C@@]2(C#N)CCC(=O)N2c2ccccc2)cc1 ZINC000000532737 295233034 /nfs/dbraw/zinc/23/30/34/295233034.db2.gz RXFDZKFLKIOXDN-SFHVURJKSA-N 0 0 292.338 3.241 50 30 CGEARN N#Cc1ccnc(N2CC3(CC3)c3ccccc32)c1[N+](=O)[O-] ZINC000170664955 303209240 /nfs/dbraw/zinc/20/92/40/303209240.db2.gz PEQAKCOGUHWJCQ-UHFFFAOYSA-N 0 0 292.298 3.045 50 30 CGEARN CCCc1ccccc1NC(=O)N1CCC[C@H](C#N)C1 ZINC000299800730 328298545 /nfs/dbraw/zinc/29/85/45/328298545.db2.gz VWXYYKVOWVMEKW-CYBMUJFWSA-N 0 0 271.364 3.407 50 30 CGEARN CC[C@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CC[C@H]1C ZINC000043762279 328754205 /nfs/dbraw/zinc/75/42/05/328754205.db2.gz WBNNCWWAAQFVDQ-KNXNWKDLSA-N 0 0 294.420 3.085 50 30 CGEARN N#CCCn1nc2c3c1cccc3C(=O)c1ccccc1-2 ZINC000028917212 329539685 /nfs/dbraw/zinc/53/96/85/329539685.db2.gz MLDQLOKAYNWVSQ-UHFFFAOYSA-N 0 0 273.295 3.161 50 30 CGEARN COC(=O)c1ccc(NC=CC(=O)c2cccs2)cc1 ZINC000001121698 534185437 /nfs/dbraw/zinc/18/54/37/534185437.db2.gz VUQJOZOASDKMSY-CMDGGOBGSA-N 0 0 287.340 3.343 50 30 CGEARN C#CCN(Cc1ncc(Cl)n1C)[C@@H]1CCc2ccccc21 ZINC000052845816 518263099 /nfs/dbraw/zinc/26/30/99/518263099.db2.gz OCIPUMSHOOFZCC-OAHLLOKOSA-N 0 0 299.805 3.196 50 30 CGEARN C#CCN(Cc1csc(CCC)n1)Cc1ccco1 ZINC000063381324 518263224 /nfs/dbraw/zinc/26/32/24/518263224.db2.gz IUWUMEFJVNAYRI-UHFFFAOYSA-N 0 0 274.389 3.324 50 30 CGEARN C=CCN(CC#Cc1ccccc1)Cc1cccnc1 ZINC000055405101 518743981 /nfs/dbraw/zinc/74/39/81/518743981.db2.gz LPDDIBWREKWPES-UHFFFAOYSA-N 0 0 262.356 3.121 50 30 CGEARN C=CCn1cc(CN[C@H](C)c2nc3ccccc3[nH]2)c(C)n1 ZINC000055327678 519283373 /nfs/dbraw/zinc/28/33/73/519283373.db2.gz RQVGMEQKLFRRBV-CYBMUJFWSA-N 0 0 295.390 3.105 50 30 CGEARN N#CCCCOc1ccc([N+](=O)[O-])cc1Br ZINC000096482528 534616110 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/nfs/dbraw/zinc/23/38/49/527233849.db2.gz DCKVZHQHMZEPQG-UHFFFAOYSA-N 0 0 295.382 3.396 50 30 CGEARN CCCCCCCCC(=O)OCc1cc(=O)c(O)co1 ZINC000001671811 528122243 /nfs/dbraw/zinc/12/22/43/528122243.db2.gz KMGMZLZRLDUEGB-UHFFFAOYSA-N 0 0 282.336 3.139 50 30 CGEARN O=C(/C=C\c1ccc(O)cc1)c1ccc2c(c1)OCO2 ZINC000017251654 618853925 /nfs/dbraw/zinc/85/39/25/618853925.db2.gz ZPMFJDRYWAXBPS-CLTKARDFSA-N 0 0 268.268 3.017 50 30 CGEARN N#Cc1ccc(N2CCC[C@@H](c3ccncc3)CC2)nc1 ZINC000952993508 636778046 /nfs/dbraw/zinc/77/80/46/636778046.db2.gz IBHBQCSIXZEAOR-OAHLLOKOSA-N 0 0 278.359 3.122 50 30 CGEARN COc1cccc(/C=C/C(=O)c2cccc(C#N)c2)c1OC ZINC000040549641 639895066 /nfs/dbraw/zinc/89/50/66/639895066.db2.gz CBSDMZSCTFBNTD-MDZDMXLPSA-N 0 0 293.322 3.472 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccc(N(C)C)cc2)cc1O ZINC000097992858 640888175 /nfs/dbraw/zinc/88/81/75/640888175.db2.gz UGALONJZKMSXDU-WMZJFQQLSA-N 0 0 297.354 3.363 50 30 CGEARN COc1ccc(/C=C2/COc3ccc(F)cc3C2=O)cc1 ZINC000083294262 798938552 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/nfs/dbraw/zinc/00/25/79/170002579.db2.gz NSNSWPOFLVPQPL-TWGQIWQCSA-N 0 0 283.287 3.107 50 30 CGEARN N#Cc1ccccc1CSc1nnc(-c2ccco2)o1 ZINC000004838970 170027250 /nfs/dbraw/zinc/02/72/50/170027250.db2.gz IKKYSRWLCSSBKE-UHFFFAOYSA-N 0 0 283.312 3.494 50 30 CGEARN O=C1C[C@@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000004916498 170041071 /nfs/dbraw/zinc/04/10/71/170041071.db2.gz UNLIOXOPRLUKIP-HNNXBMFYSA-N 0 0 291.350 3.450 50 30 CGEARN COc1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1 ZINC000005073066 170064156 /nfs/dbraw/zinc/06/41/56/170064156.db2.gz ICWXVAQKXOBMJZ-FNORWQNLSA-N 0 0 282.295 3.320 50 30 CGEARN COc1ccccc1/C=N/NC(=S)Nc1ccccc1 ZINC000005237168 170078194 /nfs/dbraw/zinc/07/81/94/170078194.db2.gz WTXWSKXLRPQLCA-LFIBNONCSA-N 0 0 285.372 3.016 50 30 CGEARN Cc1cc(CSc2nc(C)c(C)c(C)c2C#N)no1 ZINC000005260341 170080720 /nfs/dbraw/zinc/08/07/20/170080720.db2.gz MCMDZEULPSWFKZ-UHFFFAOYSA-N 0 0 273.361 3.467 50 30 CGEARN C=CCNC(=S)N=NCc1ccc(Cl)c(Cl)c1 ZINC000005453732 170100578 /nfs/dbraw/zinc/10/05/78/170100578.db2.gz UGHOTOMHLYIXQN-CHHVJCJISA-N 0 0 288.203 3.389 50 30 CGEARN CCn1c(SCCC#N)nc2sc(C)c(C)c2c1=O ZINC000005571738 170115076 /nfs/dbraw/zinc/11/50/76/170115076.db2.gz MQTRQHWDFKXVCT-UHFFFAOYSA-N 0 0 293.417 3.101 50 30 CGEARN CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O ZINC000005789631 170140334 /nfs/dbraw/zinc/14/03/34/170140334.db2.gz JTTCQLLHONPVQU-NVNXTCNLSA-N 0 0 298.294 3.457 50 30 biogenic CGEARN CCCC(CCC)=NNS(=O)(=O)c1ccc(C)cc1 ZINC000006039127 170170182 /nfs/dbraw/zinc/17/01/82/170170182.db2.gz WAHMOSNSZUGFCG-UHFFFAOYSA-N 0 0 282.409 3.230 50 30 CGEARN COc1ccc(C(=O)OCc2ccc(C#N)cc2)c(F)c1 ZINC000006113443 170176678 /nfs/dbraw/zinc/17/66/78/170176678.db2.gz ULJHYAICKYSMQU-UHFFFAOYSA-N 0 0 285.274 3.063 50 30 CGEARN N#Cc1ccc(OC(=O)c2ccc(F)cc2F)cc1 ZINC000006212036 170183016 /nfs/dbraw/zinc/18/30/16/170183016.db2.gz NPWXUCAIUSXGEJ-UHFFFAOYSA-N 0 0 259.211 3.056 50 30 CGEARN O=C(/C=C/c1ccsc1)c1ccc2c(c1)OCCO2 ZINC000006342314 170194087 /nfs/dbraw/zinc/19/40/87/170194087.db2.gz WZYCYRGFRHQQDQ-HNQUOIGGSA-N 0 0 272.325 3.415 50 30 CGEARN N#Cc1ccc(COC(=O)C2=Cc3ccccc3OC2)cc1 ZINC000006585161 170216237 /nfs/dbraw/zinc/21/62/37/170216237.db2.gz QZELUQQAFGUGHM-UHFFFAOYSA-N 0 0 291.306 3.077 50 30 CGEARN COc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1F ZINC000007073914 170266631 /nfs/dbraw/zinc/26/66/31/170266631.db2.gz ATSFKOKJIOOEGC-NSHDSACASA-N 0 0 298.317 3.197 50 30 CGEARN COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1F ZINC000007336078 170277925 /nfs/dbraw/zinc/27/79/25/170277925.db2.gz KSLSNFLHRYOTPI-FNORWQNLSA-N 0 0 272.275 3.436 50 30 CGEARN C[C@H](Nc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007382727 170281309 /nfs/dbraw/zinc/28/13/09/170281309.db2.gz CWPXTIICUAOMNV-NSHDSACASA-N 0 0 283.306 3.136 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2cn[nH]c2c1 ZINC000007986977 170312074 /nfs/dbraw/zinc/31/20/74/170312074.db2.gz AQAZNSLMALVJFD-UHFFFAOYSA-N 0 0 279.259 3.086 50 30 CGEARN N#Cc1cccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c1 ZINC000008161892 170322162 /nfs/dbraw/zinc/32/21/62/170322162.db2.gz KXTIWHFOWNXWMA-ZBFHGGJFSA-N 0 0 268.360 3.211 50 30 CGEARN C=CCN(C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000009313589 170370848 /nfs/dbraw/zinc/37/08/48/170370848.db2.gz QFUUJBFFTFXXSE-UHFFFAOYSA-N 0 0 273.163 3.050 50 30 CGEARN Cc1cccc(NCC(=O)Nc2ccccc2C#N)c1C ZINC000009338993 170373213 /nfs/dbraw/zinc/37/32/13/170373213.db2.gz RUYMLLXLRPAWIR-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1[N+](=O)[O-] ZINC000009514775 170380010 /nfs/dbraw/zinc/38/00/10/170380010.db2.gz WHLVRTWTTULTNA-UHFFFAOYSA-N 0 0 295.298 3.222 50 30 CGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3ccsc32)cc1 ZINC000012361986 170479215 /nfs/dbraw/zinc/47/92/15/170479215.db2.gz MSLWEOOAQXUPKJ-ZDUSSCGKSA-N 0 0 283.352 3.234 50 30 CGEARN N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCCC2 ZINC000012429059 170487977 /nfs/dbraw/zinc/48/79/77/170487977.db2.gz AKNBGQXWKYZVQG-UHFFFAOYSA-N 0 0 299.761 3.163 50 30 CGEARN C#Cc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1 ZINC000012909031 170519117 /nfs/dbraw/zinc/51/91/17/170519117.db2.gz NXIKARWCFZNCIH-UHFFFAOYSA-N 0 0 280.283 3.137 50 30 CGEARN C=CCc1cc(C(=O)N[C@@H](C)CCC)ccc1OC ZINC000014400396 170633245 /nfs/dbraw/zinc/63/32/45/170633245.db2.gz OKSGFVARJVHKLE-LBPRGKRZSA-N 0 0 261.365 3.342 50 30 CGEARN C=CCNc1nc(SC)nc(-c2ccccc2)c1C#N ZINC000019820820 170882090 /nfs/dbraw/zinc/88/20/90/170882090.db2.gz KFZNCSOQNAGBPK-UHFFFAOYSA-N 0 0 282.372 3.335 50 30 CGEARN N#Cc1ccc(NC(=O)CCCOCc2ccccc2)cc1 ZINC000020261415 171118883 /nfs/dbraw/zinc/11/88/83/171118883.db2.gz VLKNUIRMYIEWDX-UHFFFAOYSA-N 0 0 294.354 3.494 50 30 CGEARN CCNC(=Nc1cc(-c2ccccc2)n[nH]1)SC ZINC000020440048 171204005 /nfs/dbraw/zinc/20/40/05/171204005.db2.gz NSONDFWINXCGPR-UHFFFAOYSA-N 0 0 260.366 3.228 50 30 CGEARN C[C@H](CCc1ccccc1)NC(=O)C1(C#N)CCCC1 ZINC000020962380 171282048 /nfs/dbraw/zinc/28/20/48/171282048.db2.gz CKJWUVHFSMJJEY-CQSZACIVSA-N 0 0 270.376 3.208 50 30 CGEARN COC(=O)/C(=C\c1cccc(Cl)c1Cl)C(C)=O ZINC000021992073 171346974 /nfs/dbraw/zinc/34/69/74/171346974.db2.gz QQXPSPWWWCQBFM-TWGQIWQCSA-N 0 0 273.115 3.139 50 30 in-vitro CGEARN Cc1ccc(/C=C\C(=O)c2ccccc(=O)c2O)cc1C ZINC000034890282 171890781 /nfs/dbraw/zinc/89/07/81/171890781.db2.gz QIEAHZISEDAALX-KTKRTIGZSA-N 0 0 280.323 3.265 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(C1CC1)C1CC1 ZINC000035224587 172068958 /nfs/dbraw/zinc/06/89/58/172068958.db2.gz APBKZLYQIGBECB-UHFFFAOYSA-N 0 0 257.293 3.067 50 30 CGEARN CC(C)CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000035672462 172344158 /nfs/dbraw/zinc/34/41/58/172344158.db2.gz GVWRGLHQIGQOFQ-UHFFFAOYSA-N 0 0 286.291 3.189 50 30 CGEARN N#CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000036882928 172778973 /nfs/dbraw/zinc/77/89/73/172778973.db2.gz YOSCREVIYGDSSP-UHFFFAOYSA-N 0 0 262.618 3.211 50 30 CGEARN N#CCC[C@@H](C#N)CN1CCC[C@H]1c1cccs1 ZINC000040475829 174282376 /nfs/dbraw/zinc/28/23/76/174282376.db2.gz NDHIGKMYUIEXBW-STQMWFEESA-N 0 0 259.378 3.329 50 30 CGEARN Cc1nc(CCNc2cccc(F)c2C#N)cs1 ZINC000040490076 174291524 /nfs/dbraw/zinc/29/15/24/174291524.db2.gz KFDUWZYBJDVBPJ-UHFFFAOYSA-N 0 0 261.325 3.117 50 30 CGEARN Cc1nc(-c2ccc(Oc3ncccc3C#N)cc2)no1 ZINC000044869493 175268476 /nfs/dbraw/zinc/26/84/76/175268476.db2.gz LFXPIAHMPDCPJU-UHFFFAOYSA-N 0 0 278.271 3.104 50 30 CGEARN COc1ccc([C@H](C)N(C)C[C@H](C#N)CCC#N)cc1 ZINC000044907670 175274815 /nfs/dbraw/zinc/27/48/15/175274815.db2.gz QLSIXTNXNOISIE-KBPBESRZSA-N 0 0 271.364 3.132 50 30 CGEARN Cc1cc(NCc2cccc(C#N)c2)ccc1C(=O)N(C)C ZINC000079016949 177416286 /nfs/dbraw/zinc/41/62/86/177416286.db2.gz CFLVJFUUCSXYCW-UHFFFAOYSA-N 0 0 293.370 3.181 50 30 CGEARN N#Cc1ccc(CNc2ncnc3ccc(F)cc32)cc1 ZINC000080154742 177615531 /nfs/dbraw/zinc/61/55/31/177615531.db2.gz KMSYGEFWWQEPQA-UHFFFAOYSA-N 0 0 278.290 3.253 50 30 CGEARN COc1ccc(/C=N/CC/N=C\c2ccc(OC)cc2)cc1 ZINC000018119079 260111391 /nfs/dbraw/zinc/11/13/91/260111391.db2.gz QGYVPSAGKHKOQQ-LRVMPXQBSA-N 0 0 296.370 3.242 50 30 CGEARN CCCc1nnc(S[C@H](C#N)Cc2ccc(C)cc2)[nH]1 ZINC000031795538 260142854 /nfs/dbraw/zinc/14/28/54/260142854.db2.gz XHGSJNYUMLNMBX-ZDUSSCGKSA-N 0 0 286.404 3.293 50 30 CGEARN CC(C)c1ccc(OCC(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000041493229 260183889 /nfs/dbraw/zinc/18/38/89/260183889.db2.gz CZEWPXFJOLVEKI-MRXNPFEDSA-N 0 0 294.354 3.460 50 30 CGEARN C[C@@H](NC(=O)c1ccccc1)c1cccc(C#N)c1 ZINC000075267312 260290011 /nfs/dbraw/zinc/29/00/11/260290011.db2.gz WXUNQETXCWNTOZ-GFCCVEGCSA-N 0 0 250.301 3.049 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000001630132 275031391 /nfs/dbraw/zinc/03/13/91/275031391.db2.gz NBQPUTOGVZAGGJ-XYOKQWHBSA-N 0 0 281.267 3.254 50 30 CGEARN CC(NCc1cccs1)=C1C(=O)c2ccccc2C1=O ZINC000100390469 275800314 /nfs/dbraw/zinc/80/03/14/275800314.db2.gz SCDQRRRJQLDVDD-UHFFFAOYSA-N 0 0 283.352 3.191 50 30 CGEARN CC(C)=NOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001438821 275868511 /nfs/dbraw/zinc/86/85/11/275868511.db2.gz AVALCSOWLUWAPY-UHFFFAOYSA-N 0 0 262.187 3.388 50 30 CGEARN CN1c2ccccc2S/C1=C/C(=O)c1ccccn1 ZINC000100268061 276992284 /nfs/dbraw/zinc/99/22/84/276992284.db2.gz WMZSVVMZYXBBDZ-XNTDXEJSSA-N 0 0 268.341 3.348 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cccs1 ZINC000001424265 278184434 /nfs/dbraw/zinc/18/44/34/278184434.db2.gz GYKQSBYFQUKPGP-VIFPVBQESA-N 0 0 276.357 3.422 50 30 CGEARN CC(C)(C)OC(=O)N1CCC2(CCC(C=O)CC2)CC1 ZINC000097757499 278383687 /nfs/dbraw/zinc/38/36/87/278383687.db2.gz AXUPGUGFMSYTMC-UHFFFAOYSA-N 0 0 281.396 3.393 50 30 CGEARN Cc1sc2ncn(CCC#N)c(=O)c2c1-c1ccccc1 ZINC000005263626 279287787 /nfs/dbraw/zinc/28/77/87/279287787.db2.gz GAVWSQLMMTWRDP-UHFFFAOYSA-N 0 0 295.367 3.347 50 30 CGEARN Cc1cc(-c2cc(-c3ccccn3)nc(N)c2C#N)oc1C ZINC000067871822 280284464 /nfs/dbraw/zinc/28/44/64/280284464.db2.gz IHEWUVSOTIFWNI-UHFFFAOYSA-N 0 0 290.326 3.474 50 30 CGEARN Cc1ccc2nc(NC(=O)CN3CCCC3)sc2c1 ZINC000049947055 281149251 /nfs/dbraw/zinc/14/92/51/281149251.db2.gz PCEOFADPQIELJD-UHFFFAOYSA-N 0 0 275.377 3.289 50 30 CGEARN CN(C(=O)c1cccc(C#N)c1)C1CCCCCC1 ZINC000032857953 281883814 /nfs/dbraw/zinc/88/38/14/281883814.db2.gz XLGOEGAAVNWSGY-UHFFFAOYSA-N 0 0 256.349 3.353 50 30 CGEARN Cc1nc(N)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)n1 ZINC000002896165 293290351 /nfs/dbraw/zinc/29/03/51/293290351.db2.gz FKIPCUVKMZMAFU-UHFFFAOYSA-N 0 0 295.133 3.040 50 30 CGEARN N#Cc1ccc(C(F)(F)F)c(Br)c1 ZINC000091692982 294905031 /nfs/dbraw/zinc/90/50/31/294905031.db2.gz NPIHGYONUJZZLH-UHFFFAOYSA-N 0 0 250.017 3.340 50 30 CGEARN N#CCC[C@@H](C#N)CSc1nnc(C2CC2)n1C1CC1 ZINC000013008290 326836218 /nfs/dbraw/zinc/83/62/18/326836218.db2.gz NRGASIIDFBCGNZ-JTQLQIEISA-N 0 0 287.392 3.026 50 30 CGEARN COC(=O)c1ccc(CSc2ccccc2C#N)o1 ZINC000076023163 327128519 /nfs/dbraw/zinc/12/85/19/327128519.db2.gz XZKAFYJDPPHKLX-UHFFFAOYSA-N 0 0 273.313 3.230 50 30 CGEARN O=C(C=CNc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000043761132 328754163 /nfs/dbraw/zinc/75/41/63/328754163.db2.gz YRHUVYCXYZHNIO-ZHACJKMWSA-N 0 0 268.272 3.403 50 30 CGEARN CCNC(=O)C1(N(C(=O)OC(C)(C)C)C2CC2)CCC1 ZINC000328597010 520203135 /nfs/dbraw/zinc/20/31/35/520203135.db2.gz CKUDUZZYAPCFCW-UHFFFAOYSA-N 0 0 282.384 3.285 50 30 CGEARN C=CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055095299 518721830 /nfs/dbraw/zinc/72/18/30/518721830.db2.gz LUERPQAHIPSSOR-RTBURBONSA-N 0 0 298.430 3.329 50 30 CGEARN C=CCNC(=O)/C=C/c1cc2cc(Cl)cc(OC)c2o1 ZINC000067340009 518880229 /nfs/dbraw/zinc/88/02/29/518880229.db2.gz GVNAKNMCRWMASP-SNAWJCMRSA-N 0 0 291.734 3.410 50 30 CGEARN C=CCNC(=O)c1cccnc1Sc1ccccc1 ZINC000068766288 518943588 /nfs/dbraw/zinc/94/35/88/518943588.db2.gz LKZRRGYPILKTEO-UHFFFAOYSA-N 0 0 270.357 3.149 50 30 CGEARN CCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 ZINC000050452138 520847037 /nfs/dbraw/zinc/84/70/37/520847037.db2.gz CTEJIKZVEBLLHU-FOWTUZBSSA-N 0 0 293.322 3.430 50 30 CGEARN C[C@@H]1OCC[C@H]1SCc1cc(F)ccc1C#N ZINC000095974146 525595786 /nfs/dbraw/zinc/59/57/86/525595786.db2.gz HSOZSRLWPYMRRO-TVQRCGJNSA-N 0 0 251.326 3.108 50 30 CGEARN CSc1ccc(C)c(C(=O)N(C)[C@H](C)CC#N)c1 ZINC000069978054 525974632 /nfs/dbraw/zinc/97/46/32/525974632.db2.gz ZBNCRHFIMREQJD-LLVKDONJSA-N 0 0 262.378 3.091 50 30 CGEARN C=CCOc1cccc(C(=O)NCCc2ccccc2)c1 ZINC000004868523 526896584 /nfs/dbraw/zinc/89/65/84/526896584.db2.gz IKMBJZQLQJRORW-UHFFFAOYSA-N 0 0 281.355 3.224 50 30 CGEARN CC(C)CCN(CCC#N)C(=O)Nc1ccccc1 ZINC000096455642 527712419 /nfs/dbraw/zinc/71/24/19/527712419.db2.gz ISDSQVKKOJKKSK-UHFFFAOYSA-N 0 0 259.353 3.480 50 30 CGEARN O=[N+]([O-])c1ccccc1C=NOCc1ccccc1 ZINC000254558493 618179730 /nfs/dbraw/zinc/17/97/30/618179730.db2.gz KEMRHLZCDLUALI-UHFFFAOYSA-N 0 0 256.261 3.146 50 30 CGEARN COc1ccc(O)c(/C=N\CCc2ccccc2)c1 ZINC000100325232 619260857 /nfs/dbraw/zinc/26/08/57/619260857.db2.gz XFZYBWFTLXUVCA-ATVHPVEESA-N 0 0 255.317 3.062 50 30 CGEARN C=C[C@@H]1OCC[C@H]1c1nc(-c2csc(C(C)C)n2)no1 ZINC000888101975 619261275 /nfs/dbraw/zinc/26/12/75/619261275.db2.gz UJEMSRASVVGKFH-KOLCDFICSA-N 0 0 291.376 3.375 50 30 CGEARN C[C@H]1CC(C(=O)C(F)(F)F)=CN1C(=O)Oc1ccccc1 ZINC000958527471 619297422 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/nfs/dbraw/zinc/63/76/48/529637648.db2.gz JQOQVTUPJLGZQW-UHFFFAOYSA-N 0 0 265.360 3.170 50 30 CGEARN Cc1nn2c(ncc(C#N)c2N)c1-c1cccc2ccccc21 ZINC000100132679 282308224 /nfs/dbraw/zinc/30/82/24/282308224.db2.gz YOZBLPZJCRMVBQ-UHFFFAOYSA-N 0 0 299.337 3.312 50 30 CGEARN C/C(=N/C(=O)Nc1ccccc1)NC(=O)Nc1ccccc1 ZINC000071772429 345404552 /nfs/dbraw/zinc/40/45/52/345404552.db2.gz FZRUJTQUIOJYCH-UHFFFAOYSA-N 0 0 296.330 3.459 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1NC1=CC(=O)CC(C)(C)C1 ZINC000075373184 345504677 /nfs/dbraw/zinc/50/46/77/345504677.db2.gz HSYVOAURFBLQRC-UHFFFAOYSA-N 0 0 290.319 3.288 50 30 CGEARN CC[C@H](CC#N)NC(=O)Nc1cccc(Cl)c1COC ZINC000097163324 185552780 /nfs/dbraw/zinc/55/27/80/185552780.db2.gz TVKWGGVXRQDCRJ-SNVBAGLBSA-N 0 0 295.770 3.300 50 30 CGEARN CC(C)(C)c1ccc(C2(NC(=O)CC#N)CC2)cc1 ZINC000097097626 345906852 /nfs/dbraw/zinc/90/68/52/345906852.db2.gz ZVGAMOPDBUWNKV-UHFFFAOYSA-N 0 0 256.349 3.003 50 30 CGEARN N/C(=N\O)c1cc(-c2cc(C(F)(F)F)ccc2F)ccn1 ZINC000117578120 345984951 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/nfs/dbraw/zinc/25/75/61/180257561.db2.gz LQYKOSBVWRNPMU-OAHLLOKOSA-N 0 0 279.405 3.299 50 30 CGEARN N#Cc1ccc(CNc2ncnc3ccccc32)c(F)c1 ZINC000109542422 186260672 /nfs/dbraw/zinc/26/06/72/186260672.db2.gz XIPFCWPXOQOETJ-UHFFFAOYSA-N 0 0 278.290 3.253 50 30 CGEARN C=C(C)CNC(=O)Nc1cccc(Cl)c1COC ZINC000157591444 188326838 /nfs/dbraw/zinc/32/68/38/188326838.db2.gz GXKXMBOVMMFMPK-UHFFFAOYSA-N 0 0 268.744 3.184 50 30 CGEARN N#Cc1c(Cl)nsc1N[C@H]1COc2ccccc21 ZINC000095389980 283074647 /nfs/dbraw/zinc/07/46/47/283074647.db2.gz ITKXMMXFNVCKIN-VIFPVBQESA-N 0 0 277.736 3.214 50 30 CGEARN N#Cc1ccc(N2CCC(F)(F)C2)cc1Br ZINC000169725793 283153134 /nfs/dbraw/zinc/15/31/34/283153134.db2.gz AUQWHMBLZBZFGI-UHFFFAOYSA-N 0 0 287.107 3.166 50 30 CGEARN N#Cc1ccc(Oc2ncnc3sccc32)cc1 ZINC000003341661 283184450 /nfs/dbraw/zinc/18/44/50/283184450.db2.gz WPNOGZVUOUPVTI-UHFFFAOYSA-N 0 0 253.286 3.355 50 30 CGEARN Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)s1 ZINC000000028635 368270699 /nfs/dbraw/zinc/27/06/99/368270699.db2.gz 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ASQHXMOPMPUJGZ-UHFFFAOYSA-N 0 0 258.712 3.362 50 30 CGEARN OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002510184 368457189 /nfs/dbraw/zinc/45/71/89/368457189.db2.gz UWJBHKXJMSHKKD-UHFFFAOYSA-N 0 0 268.156 3.068 50 30 CGEARN OCCC[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000002530875 368462286 /nfs/dbraw/zinc/46/22/86/368462286.db2.gz WHNVWOCZLNZDCM-BYPYZUCNSA-N 0 0 278.114 3.227 50 30 CGEARN CSc1nnc(C(F)F)n1/N=C/c1ccccc1C ZINC000002790265 368478600 /nfs/dbraw/zinc/47/86/00/368478600.db2.gz WENMTPGWQWXENV-VIZOYTHASA-N 0 0 282.319 3.128 50 30 CGEARN Cc1cc(C)n(Cc2ccccc2Cl)c(=O)c1C#N ZINC000003029810 368489798 /nfs/dbraw/zinc/48/97/98/368489798.db2.gz NBZCCICHUQJTGI-UHFFFAOYSA-N 0 0 272.735 3.039 50 30 CGEARN N#CCOc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000003366194 368505044 /nfs/dbraw/zinc/50/50/44/368505044.db2.gz NBEUZHQUSJIJIT-UHFFFAOYSA-N 0 0 285.303 3.400 50 30 CGEARN COc1cccc([C@@]2(CC#N)CCOC(C)(C)C2)c1 ZINC000004592856 368552152 /nfs/dbraw/zinc/55/21/52/368552152.db2.gz 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NJFMZADGLHYSMX-KGLIPLIRSA-N 0 0 288.778 3.396 50 30 CGEARN N#Cc1ccc(N[C@H](CCO)c2cccs2)c(F)c1 ZINC000077236249 177236963 /nfs/dbraw/zinc/23/69/63/177236963.db2.gz VVHIHSAVFBDJFT-CYBMUJFWSA-N 0 0 276.336 3.294 50 30 CGEARN C=CCCC(=O)NC[C@H](OC)c1cccc(Cl)c1 ZINC000078934538 177407146 /nfs/dbraw/zinc/40/71/46/177407146.db2.gz CJNFDEQCIPVWRS-ZDUSSCGKSA-N 0 0 267.756 3.110 50 30 CGEARN Cc1ccc(C)c(OCc2nnc(SCCC#N)o2)c1 ZINC000040457018 260176259 /nfs/dbraw/zinc/17/62/59/260176259.db2.gz ZUTGRWQPDXADEM-UHFFFAOYSA-N 0 0 289.360 3.271 50 30 CGEARN COc1ccccc1NC(=O)Nc1ccc(C#N)cc1 ZINC000000397952 261183150 /nfs/dbraw/zinc/18/31/50/261183150.db2.gz JMSAFJADPSFLLO-UHFFFAOYSA-N 0 0 267.288 3.211 50 30 CGEARN CC1CCC(N(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000030768820 263759262 /nfs/dbraw/zinc/75/92/62/263759262.db2.gz JKYYDGGBOCKSLV-UHFFFAOYSA-N 0 0 273.336 3.481 50 30 CGEARN CN(CC#N)[C@H]1CCSc2ccc(Br)cc21 ZINC000065523749 276910208 /nfs/dbraw/zinc/91/02/08/276910208.db2.gz HNKQNCUSSCJBBP-NSHDSACASA-N 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265.272 3.161 50 30 CGEARN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])O2 ZINC000100796945 280250565 /nfs/dbraw/zinc/25/05/65/280250565.db2.gz NVQZCTRBTYDZTK-JSGCOSHPSA-N 0 0 293.706 3.064 50 30 CGEARN O=C1c2cc(F)ccc2OCC/C1=C\c1cccnc1 ZINC000029217543 280330405 /nfs/dbraw/zinc/33/04/05/280330405.db2.gz BQYACGVMYSTCTH-XYOKQWHBSA-N 0 0 269.275 3.270 50 30 CGEARN Oc1c(Br)cccc1/C=N/c1nccs1 ZINC000000495616 280450405 /nfs/dbraw/zinc/45/04/05/280450405.db2.gz KARNHZNXLNROBX-AWNIVKPZSA-N 0 0 283.150 3.362 50 30 CGEARN Cc1cc(O)cc2c1C(=O)/C(=C/c1ccccc1)O2 ZINC000006623975 280635980 /nfs/dbraw/zinc/63/59/80/280635980.db2.gz IVERTRYIRDWYOU-ZSOIEALJSA-N 0 0 252.269 3.317 50 30 biogenic CGEARN Cc1ccc(C#N)c(N2CCC[C@@H]2c2ccco2)n1 ZINC000161465986 301486914 /nfs/dbraw/zinc/48/69/14/301486914.db2.gz IGANNQYHMQZVTO-CYBMUJFWSA-N 0 0 253.305 3.196 50 30 CGEARN CC(C)(C)c1n[nH]cc1C=Cc1ccncc1C#N ZINC000390834731 328973702 /nfs/dbraw/zinc/97/37/02/328973702.db2.gz VEJHWNSPJYVOOS-SNAWJCMRSA-N 0 0 252.321 3.144 50 30 CGEARN N#C[C@H](C(=O)C1CC1)c1ccccc1Br ZINC000055333521 330381488 /nfs/dbraw/zinc/38/14/88/330381488.db2.gz XZRAXDSKVYGIBO-JTQLQIEISA-N 0 0 264.122 3.035 50 30 CGEARN C#CCn1c2ccccc2s/c1=N\C(=O)c1cccs1 ZINC000100875176 518345168 /nfs/dbraw/zinc/34/51/68/518345168.db2.gz OOUCQUWYXSZNEU-NXVVXOECSA-N 0 0 298.392 3.139 50 30 CGEARN C=C(C)COc1ccc(C(=O)NCCc2ccncc2)cc1 ZINC000055166478 518612810 /nfs/dbraw/zinc/61/28/10/518612810.db2.gz UWDZAJLRAPSGLU-UHFFFAOYSA-N 0 0 296.370 3.009 50 30 CGEARN C=CCCC(=O)N1CCC[C@@H]1c1ccccc1OC ZINC000068804202 518692398 /nfs/dbraw/zinc/69/23/98/518692398.db2.gz RCDUJWUDQDGUKF-CQSZACIVSA-N 0 0 259.349 3.325 50 30 CGEARN C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1cnc(CC)nc1 ZINC000067983452 519106122 /nfs/dbraw/zinc/10/61/22/519106122.db2.gz XIBDCOYHWSCSDN-HZPDHXFCSA-N 0 0 297.402 3.331 50 30 CGEARN C=C[C@@H](C)OC(=O)c1nc(C)oc1-c1ccccc1 ZINC000187553510 519293605 /nfs/dbraw/zinc/29/36/05/519293605.db2.gz JEFFUOAIOWJPMJ-SNVBAGLBSA-N 0 0 257.289 3.381 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Cc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1Cl ZINC000069518372 526056476 /nfs/dbraw/zinc/05/64/76/526056476.db2.gz ILLFWMYCFVKGPE-UHFFFAOYSA-N 0 0 262.740 3.167 50 30 CGEARN N#CCC[C@H](C#N)COc1ccc(F)c(Br)c1 ZINC000183414119 526464857 /nfs/dbraw/zinc/46/48/57/526464857.db2.gz XBGYFCLNNIQBMZ-SECBINFHSA-N 0 0 297.127 3.411 50 30 CGEARN C=C(C)[C@@H](NC(=O)c1c[nH]nc1C)c1ccc(F)c(F)c1 ZINC000186070079 526756253 /nfs/dbraw/zinc/75/62/53/526756253.db2.gz RJLZADDCIVFMFR-CQSZACIVSA-N 0 0 291.301 3.044 50 30 CGEARN N=C(NOC(=O)C1CCCCC1)c1ccc(Cl)cc1 ZINC000005101468 526806923 /nfs/dbraw/zinc/80/69/23/526806923.db2.gz JVVHPCFPCTYFJZ-UHFFFAOYSA-N 0 0 280.755 3.084 50 30 CGEARN N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2ccco2)sc2c1CCC2 ZINC000084432206 566881442 /nfs/dbraw/zinc/88/14/42/566881442.db2.gz JFGSZLRSOLMBHB-GHMZBOCLSA-N 0 0 298.367 3.444 50 30 CGEARN Cc1ccc(C=NN2C(=S)N=NC2c2ccccc2C)o1 ZINC000254821550 640914956 /nfs/dbraw/zinc/91/49/56/640914956.db2.gz USKYOCUVRUVPSM-UHFFFAOYSA-N 0 0 298.371 3.326 50 30 CGEARN 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/nfs/dbraw/zinc/89/56/42/369895642.db2.gz MGZHMCMQIBOMEJ-JTQLQIEISA-N 0 0 284.837 3.472 50 30 CGEARN C#CCNC(=O)N(Cc1cccs1)Cc1cccs1 ZINC000079098345 369964748 /nfs/dbraw/zinc/96/47/48/369964748.db2.gz GFCHENSCDPQNCP-UHFFFAOYSA-N 0 0 290.413 3.155 50 30 CGEARN C#CC[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 ZINC000089438729 370041664 /nfs/dbraw/zinc/04/16/64/370041664.db2.gz JWRSSCCDEOWJAO-QGZVFWFLSA-N 0 0 279.339 3.190 50 30 CGEARN CC[C@@H](C)C(=O)OC[C@@H](C#N)Cc1cccs1 ZINC000089942160 370052440 /nfs/dbraw/zinc/05/24/40/370052440.db2.gz RPAYIDKVJJCGPK-GHMZBOCLSA-N 0 0 251.351 3.020 50 30 CGEARN CC[C@@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1 ZINC000089941839 370052445 /nfs/dbraw/zinc/05/24/45/370052445.db2.gz RHZAHPJMNIJLLU-MRXNPFEDSA-N 0 0 286.375 3.281 50 30 CGEARN CC(C)Oc1ccc(C#N)cc1NCc1ccccn1 ZINC000097050901 370220881 /nfs/dbraw/zinc/22/08/81/370220881.db2.gz LRYVWXPLWWEWIS-UHFFFAOYSA-N 0 0 267.332 3.353 50 30 CGEARN CS[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097144977 370231122 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/nfs/dbraw/zinc/11/19/27/376111927.db2.gz CMDNUFORUOOLDS-SNVBAGLBSA-N 0 0 271.295 3.274 50 30 CGEARN N#Cc1csc(/C=C\c2ccc([N+](=O)[O-])cn2)c1 ZINC000222090596 376229688 /nfs/dbraw/zinc/22/96/88/376229688.db2.gz AAYGJFWXAKVAHN-RQOWECAXSA-N 0 0 257.274 3.093 50 30 CGEARN C#CCCc1noc(Cc2nc(-c3ccccc3)oc2C)n1 ZINC000225593869 376316378 /nfs/dbraw/zinc/31/63/78/376316378.db2.gz ZRVDUTXEJFNGTP-UHFFFAOYSA-N 0 0 293.326 3.190 50 30 CGEARN CC(C)c1nc(C#N)c(NCCc2ccc(F)cc2)o1 ZINC000227154832 376384176 /nfs/dbraw/zinc/38/41/76/376384176.db2.gz XMIYFXXKHNNOFD-UHFFFAOYSA-N 0 0 273.311 3.463 50 30 CGEARN CCOc1ccc(/C=C\C(=O)O[C@@H]2CC[C@@H](C#N)C2)cc1 ZINC000229969218 376480234 /nfs/dbraw/zinc/48/02/34/376480234.db2.gz DLTHSDPKWJMTFQ-WNTKCETOSA-N 0 0 285.343 3.334 50 30 CGEARN COC(=O)c1cc(C(F)F)c(Br)cc1C#N ZINC000263623611 190070071 /nfs/dbraw/zinc/07/00/71/190070071.db2.gz IZLFBBMORHHJRO-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN COC(=O)c1cc(Br)c(C(F)F)cc1C#N ZINC000263624635 190071194 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/nfs/dbraw/zinc/70/95/63/377709563.db2.gz OMPHGIVFGSKLLD-UHFFFAOYSA-N 0 0 294.782 3.093 50 30 CGEARN CC(=NN1CCCCC1)c1cc2ccccc2oc1=O ZINC000254701016 377711669 /nfs/dbraw/zinc/71/16/69/377711669.db2.gz ONXLGBVHPRFRPB-UHFFFAOYSA-N 0 0 270.332 3.003 50 30 CGEARN C#CCCCC(=O)Nc1ccc(OC)cc1Br ZINC000408514633 380013652 /nfs/dbraw/zinc/01/36/52/380013652.db2.gz DEAZFUHSPMHPNS-UHFFFAOYSA-N 0 0 296.164 3.200 50 30 CGEARN CCCCCCCC(=O)N1CC[C@H]([C@H](O)C(F)(F)F)C1 ZINC000408520625 380016187 /nfs/dbraw/zinc/01/61/87/380016187.db2.gz ONZJIAAAURJOLQ-AAEUAGOBSA-N 0 0 295.345 3.119 50 30 CGEARN C#C[C@H](NCc1cccc(F)c1)c1ccc(F)cc1 ZINC000408516937 380016545 /nfs/dbraw/zinc/01/65/45/380016545.db2.gz KOYLEVTVXQCYTB-INIZCTEOSA-N 0 0 257.283 3.429 50 30 CGEARN Cn1c(C#N)c(C#N)nc1Oc1ccc(Cl)cc1Cl ZINC000000169382 169562361 /nfs/dbraw/zinc/56/23/61/169562361.db2.gz CREDDQBCNHTDEN-UHFFFAOYSA-N 0 0 293.113 3.263 50 30 CGEARN CC(=O)/C(C)=C(\NC(=O)c1ccccc1)c1ccccc1 ZINC000000198056 169571716 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/nfs/dbraw/zinc/87/07/14/256870714.db2.gz ATENXTAHUQCHMD-UHFFFAOYSA-N 0 0 277.755 3.024 50 30 CGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccnc3)sc2C1 ZINC000000433630 391910233 /nfs/dbraw/zinc/91/02/33/391910233.db2.gz SRTGPBDVTXVGGH-SNVBAGLBSA-N 0 0 297.383 3.392 50 30 CGEARN Cc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004390839 391920356 /nfs/dbraw/zinc/92/03/56/391920356.db2.gz ZOAAHAWFYOXJHZ-XNTDXEJSSA-N 0 0 255.277 3.349 50 30 CGEARN N#Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000016405911 391933011 /nfs/dbraw/zinc/93/30/11/391933011.db2.gz RMKMASZMXYUBPM-RMKNXTFCSA-N 0 0 278.267 3.363 50 30 CGEARN N#C[C@H](C(=O)CCC1CCCC1)C(=O)NC1CCCCC1 ZINC000050678767 392064851 /nfs/dbraw/zinc/06/48/51/392064851.db2.gz CHEOIUAFWVWWOH-OAHLLOKOSA-N 0 0 290.407 3.115 50 30 CGEARN CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O ZINC000064633540 392142172 /nfs/dbraw/zinc/14/21/72/392142172.db2.gz WILLZMOKUUPJSL-CQSZACIVSA-N 0 0 283.412 3.339 50 30 in-vitro CGEARN C#CCN(C)C(=O)c1ccc(NCc2sccc2C)cc1 ZINC000055385446 392096589 /nfs/dbraw/zinc/09/65/89/392096589.db2.gz XFBPZFXHAARZKW-UHFFFAOYSA-N 0 0 298.411 3.374 50 30 CGEARN Cc1ccccc1OCCCC(=O)N(C)C1(C#N)CCC1 ZINC000058299240 392113616 /nfs/dbraw/zinc/11/36/16/392113616.db2.gz GHXQLHQZZCOGJD-UHFFFAOYSA-N 0 0 286.375 3.059 50 30 CGEARN Cn1cc(C(=O)/C=C\c2ccc3c(c2)CC(C)(C)O3)cn1 ZINC000096297283 392246272 /nfs/dbraw/zinc/24/62/72/392246272.db2.gz MJLWVHGINHOLGK-XQRVVYSFSA-N 0 0 282.343 3.030 50 30 CGEARN CCn1cc(C(=O)/C=C/C=C/c2ccccc2OC)cn1 ZINC000069386137 392172817 /nfs/dbraw/zinc/17/28/17/392172817.db2.gz AEWAUSPCCKXMRW-GZFKCFCKSA-N 0 0 282.343 3.364 50 30 CGEARN FC(F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F ZINC000095671285 392244084 /nfs/dbraw/zinc/24/40/84/392244084.db2.gz DOESGSGKEZIPFW-UWTATZPHSA-N 0 0 282.077 3.397 50 30 CGEARN Cn1cc(/C=C\C(=O)c2c[nH]c3cc(Cl)ccc32)cn1 ZINC000096298757 392248327 /nfs/dbraw/zinc/24/83/27/392248327.db2.gz FSXXULVIBATMPJ-DJWKRKHSSA-N 0 0 285.734 3.451 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C\c1ccc(F)c(C)c1 ZINC000096404075 392248768 /nfs/dbraw/zinc/24/87/68/392248768.db2.gz QQFMHQRFAMGIRO-ALCCZGGFSA-N 0 0 258.296 3.072 50 30 CGEARN C#Cc1cccc(NC(=O)/C=C\c2ccc(F)cc2)c1 ZINC000096404441 392249080 /nfs/dbraw/zinc/24/90/80/392249080.db2.gz IIEZOVVLGRLMOQ-FLIBITNWSA-N 0 0 265.287 3.459 50 30 CGEARN CC(C)c1nc([C@@H](C)Nc2nccnc2C#N)cs1 ZINC000096418733 392252803 /nfs/dbraw/zinc/25/28/03/392252803.db2.gz LJXNSBGAFPSLRY-SECBINFHSA-N 0 0 273.365 3.101 50 30 CGEARN Cc1cc2c(c(C)c1)NC(=O)C2=NN1CCCCC1 ZINC000014810531 292001123 /nfs/dbraw/zinc/00/11/23/292001123.db2.gz RMNMCUMIKOVEOU-UHFFFAOYSA-N 0 0 257.337 3.095 50 30 CGEARN Cc1ncc2n1C[C@@H](C(=O)Nc1cc(C)ccc1F)CC2 ZINC000328592649 392676673 /nfs/dbraw/zinc/67/66/73/392676673.db2.gz SBDYCMPQFOXJEZ-LBPRGKRZSA-N 0 0 287.338 3.490 50 30 CGEARN CCN(CC)c1ccc(C=Nn2c(C)cc(C)cc2=O)cc1 ZINC000252620363 393124569 /nfs/dbraw/zinc/12/45/69/393124569.db2.gz MCPAZAGPIZZMIK-UHFFFAOYSA-N 0 0 297.402 3.194 50 30 CGEARN Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1Cl ZINC000000531790 292035388 /nfs/dbraw/zinc/03/53/88/292035388.db2.gz HZMMKVPICGICMK-UHFFFAOYSA-N 0 0 272.735 3.288 50 30 CGEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)c2cccs2)o1 ZINC000104257689 397650064 /nfs/dbraw/zinc/65/00/64/397650064.db2.gz FAFDTASHERKPPG-ZHRWSRJISA-N 0 0 285.324 3.255 50 30 CGEARN C[C@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000008534328 397603742 /nfs/dbraw/zinc/60/37/42/397603742.db2.gz WUWUMMALEQJBHM-RXMQYKEDSA-N 0 0 275.160 3.232 50 30 CGEARN OCC/N=C/c1sc(Cl)c(Cl)c1Cl ZINC000002262453 169783847 /nfs/dbraw/zinc/78/38/47/169783847.db2.gz QRPUHMYGDSFYOD-QDEBKDIKSA-N 0 0 258.557 3.120 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C/c2cccnc2)cc1 ZINC000003929783 169925824 /nfs/dbraw/zinc/92/58/24/169925824.db2.gz SPABMCLDHGNLFQ-BJMVGYQFSA-N 0 0 252.317 3.044 50 30 CGEARN N#Cc1c(Cl)nsc1NCCc1ccccc1 ZINC000004109936 169933511 /nfs/dbraw/zinc/93/35/11/169933511.db2.gz BOLGJEONPMUAMD-UHFFFAOYSA-N 0 0 263.753 3.323 50 30 CGEARN N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12 ZINC000004585197 169987319 /nfs/dbraw/zinc/98/73/19/169987319.db2.gz ASPPEPBAQYYVSC-UHFFFAOYSA-N 0 0 295.729 3.278 50 30 CGEARN Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000004833070 170026254 /nfs/dbraw/zinc/02/62/54/170026254.db2.gz WGOUMZIFRTUUPO-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN O=C(C=CNc1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000004999118 170052678 /nfs/dbraw/zinc/05/26/78/170052678.db2.gz JETDRQDTNOYKEU-BQYQJAHWSA-N 0 0 274.301 3.465 50 30 CGEARN COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C ZINC000005023382 170057106 /nfs/dbraw/zinc/05/71/06/170057106.db2.gz WDOKLEASYJIRQS-YBEGLDIGSA-N 0 0 298.367 3.356 50 30 CGEARN COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000005073000 170064430 /nfs/dbraw/zinc/06/44/30/170064430.db2.gz ZBCOZCVPNSNSKF-CMDGGOBGSA-N 0 0 283.283 3.500 50 30 CGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1F ZINC000005108627 170066621 /nfs/dbraw/zinc/06/66/21/170066621.db2.gz XVAJVWMFTQCGGS-LLVKDONJSA-N 0 0 284.290 3.103 50 30 CGEARN O=C(/C=C/c1ccc(Br)o1)c1cccnc1 ZINC000005263437 170081165 /nfs/dbraw/zinc/08/11/65/170081165.db2.gz TWOBSLDNOTVDHC-HWKANZROSA-N 0 0 278.105 3.333 50 30 CGEARN N#CCCn1cnc2sc(-c3ccccc3)cc2c1=O ZINC000005319950 170085537 /nfs/dbraw/zinc/08/55/37/170085537.db2.gz UZFHEGNYWFKIFL-UHFFFAOYSA-N 0 0 281.340 3.039 50 30 CGEARN CO/N=C(/COc1ccc(F)cc1)c1ccc(OC)cc1 ZINC000005526815 170108397 /nfs/dbraw/zinc/10/83/97/170108397.db2.gz PXPSNURBDQLZMH-VLGSPTGOSA-N 0 0 289.306 3.264 50 30 CGEARN C=CCNC(=S)Nc1sc(C)c(C)c1C(=O)OCC ZINC000005835296 170145502 /nfs/dbraw/zinc/14/55/02/170145502.db2.gz RBGRKOAQCBHOPW-UHFFFAOYSA-N 0 0 298.433 3.014 50 30 CGEARN C=C(C)CSc1nnc(NC(=O)c2ccccc2)s1 ZINC000006733864 170236372 /nfs/dbraw/zinc/23/63/72/170236372.db2.gz PCPHLHVOSNZVDC-UHFFFAOYSA-N 0 0 291.401 3.459 50 30 CGEARN O=C1Nc2ccccc2C1=NNc1ccc(F)c(Cl)c1 ZINC000006885925 170253306 /nfs/dbraw/zinc/25/33/06/170253306.db2.gz ZZELZAJXZCTJTL-UHFFFAOYSA-N 0 0 289.697 3.247 50 30 CGEARN CC(C)(C(=O)Nc1cccc(C#N)c1)c1ccccc1 ZINC000007265513 170275007 /nfs/dbraw/zinc/27/50/07/170275007.db2.gz KNZUDVQJWKPBGP-UHFFFAOYSA-N 0 0 264.328 3.475 50 30 CGEARN C[C@@H](Sc1ccccn1)C(=O)Nc1cccc(C#N)c1 ZINC000007699521 170298150 /nfs/dbraw/zinc/29/81/50/170298150.db2.gz ZRLISMWPCNRNMY-LLVKDONJSA-N 0 0 283.356 3.073 50 30 CGEARN N#CCCSc1nnc(-c2ccc(Cl)cc2)o1 ZINC000007735254 170299482 /nfs/dbraw/zinc/29/94/82/170299482.db2.gz OGUBZTASBKEWPR-UHFFFAOYSA-N 0 0 265.725 3.396 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1O ZINC000007741369 170300220 /nfs/dbraw/zinc/30/02/20/170300220.db2.gz ZJBYROBZFFJROS-KRXBUXKQSA-N 0 0 272.275 3.436 50 30 CGEARN N#Cc1cccc(NC(=O)CCC(=O)c2ccccc2)c1 ZINC000008115099 170319654 /nfs/dbraw/zinc/31/96/54/170319654.db2.gz WBDUELVHOSUBIM-UHFFFAOYSA-N 0 0 278.311 3.160 50 30 CGEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCCC3)o2)c1 ZINC000008494500 170338020 /nfs/dbraw/zinc/33/80/20/170338020.db2.gz ILXXWXCUABVDII-BQYQJAHWSA-N 0 0 295.342 3.325 50 30 CGEARN C=CCOc1ccc(C(=O)NC(C)C)cc1Br ZINC000008722905 170349692 /nfs/dbraw/zinc/34/96/92/170349692.db2.gz SGJPMPWFJKOFBT-UHFFFAOYSA-N 0 0 298.180 3.152 50 30 CGEARN CCOc1cc(C(=O)Nc2ccc(C#N)cc2)ccc1OC ZINC000008921598 170358715 /nfs/dbraw/zinc/35/87/15/170358715.db2.gz SMLMRGLLSFPMQU-UHFFFAOYSA-N 0 0 296.326 3.218 50 30 CGEARN Cc1ccc2[nH]c(=O)c(C=NNCc3ccccc3)cc2c1 ZINC000009292122 170370701 /nfs/dbraw/zinc/37/07/01/170370701.db2.gz DNUZQCBAMAQRFN-UDWIEESQSA-N 0 0 291.354 3.373 50 30 CGEARN CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000009305585 170370965 /nfs/dbraw/zinc/37/09/65/170370965.db2.gz WHLYKCJMMHJUNA-PXNMLYILSA-N 0 0 298.269 3.367 50 30 CGEARN CCCCNc1nc(C)c(-n2cccc2)c(COC)c1C#N ZINC000012420175 170487065 /nfs/dbraw/zinc/48/70/65/170487065.db2.gz ILXSMUDDDPQNLG-UHFFFAOYSA-N 0 0 298.390 3.411 50 30 CGEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013403849 170548090 /nfs/dbraw/zinc/54/80/90/170548090.db2.gz SMFBODMWKWBFOK-KTKRTIGZSA-N 0 0 253.257 3.491 50 30 CGEARN Cc1ccccc1NC(=S)NCCc1ccccn1 ZINC000013482922 170555203 /nfs/dbraw/zinc/55/52/03/170555203.db2.gz JVGVRAXBIGSPJW-UHFFFAOYSA-N 0 0 271.389 3.330 50 30 CGEARN Cn1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cn1 ZINC000014176054 170621673 /nfs/dbraw/zinc/62/16/73/170621673.db2.gz IXRDDSHHJAGHGS-AATRIKPKSA-N 0 0 280.249 3.335 50 30 CGEARN CC(C)Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(N)n1 ZINC000019608459 170830767 /nfs/dbraw/zinc/83/07/67/170830767.db2.gz CNAQNJBNDFDXCL-UHFFFAOYSA-N 0 0 296.330 3.309 50 30 CGEARN COc1ccc(CCNc2oc(CC(C)C)nc2C#N)cc1 ZINC000027663502 171528211 /nfs/dbraw/zinc/52/82/11/171528211.db2.gz RGXNRJPBQLYMSW-UHFFFAOYSA-N 0 0 299.374 3.408 50 30 CGEARN N#Cc1cc(NC(=O)NCc2ccco2)ccc1Cl ZINC000040023605 174183030 /nfs/dbraw/zinc/18/30/30/174183030.db2.gz ZHAMOFPPFXLODL-UHFFFAOYSA-N 0 0 275.695 3.126 50 30 CGEARN CC[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000040098545 174190542 /nfs/dbraw/zinc/19/05/42/174190542.db2.gz YAYVNNDIYXOQIK-GFCCVEGCSA-N 0 0 257.337 3.212 50 30 CGEARN CC[C@](C)(C#N)NC(=O)c1cc(Cl)ccc1Cl ZINC000040357310 174245880 /nfs/dbraw/zinc/24/58/80/174245880.db2.gz LUORUKBOOZUBGI-GFCCVEGCSA-N 0 0 271.147 3.415 50 30 CGEARN Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1csnn1 ZINC000044026807 175138783 /nfs/dbraw/zinc/13/87/83/175138783.db2.gz GDNFRGZXIYCOIS-AATRIKPKSA-N 0 0 293.417 3.497 50 30 CGEARN N#Cc1ccccc1CN(Cc1ccco1)C1CC1 ZINC000045004724 175287848 /nfs/dbraw/zinc/28/78/48/175287848.db2.gz LRGBPBGXSOSQQW-UHFFFAOYSA-N 0 0 252.317 3.316 50 30 CGEARN CC[C@H](C#N)NC(=O)/C=C/c1cccc2ccccc12 ZINC000058210555 175611611 /nfs/dbraw/zinc/61/16/11/175611611.db2.gz YHEUUFBVJGXTDN-AUECHBEKSA-N 0 0 264.328 3.271 50 30 CGEARN CC[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 ZINC000058265732 175614980 /nfs/dbraw/zinc/61/49/80/175614980.db2.gz RGNKSXFQUUKBNS-GFCCVEGCSA-N 0 0 270.361 3.174 50 30 CGEARN COc1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1O ZINC000071749785 176259330 /nfs/dbraw/zinc/25/93/30/176259330.db2.gz LEMUHEVTSOYFOB-UHFFFAOYSA-N 0 0 297.358 3.214 50 30 CGEARN N#Cc1cnc2c(F)cc(F)cc2c1NCc1cccnc1 ZINC000071900380 176293570 /nfs/dbraw/zinc/29/35/70/176293570.db2.gz FFGLDAQFTQIKBE-UHFFFAOYSA-N 0 0 296.280 3.392 50 30 CGEARN Cc1cc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)cc1C ZINC000072194200 176337132 /nfs/dbraw/zinc/33/71/32/176337132.db2.gz YITMXMHWDSZXJQ-HWKANZROSA-N 0 0 284.311 3.316 50 30 CGEARN C=CCNC(=O)c1ccc(Oc2ccc(C)cc2)o1 ZINC000072260113 176351639 /nfs/dbraw/zinc/35/16/39/176351639.db2.gz RNFMHAJLCMBPHY-UHFFFAOYSA-N 0 0 257.289 3.296 50 30 CGEARN N#CCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1 ZINC000078720381 177374998 /nfs/dbraw/zinc/37/49/98/177374998.db2.gz WQUASXUFSDBLBG-UHFFFAOYSA-N 0 0 276.748 3.322 50 30 CGEARN Cn1cc(C(=O)/C=C/c2ccc(Cl)s2)cn1 ZINC000049151333 416467980 /nfs/dbraw/zinc/46/79/80/416467980.db2.gz MLRUYCFOZMBGND-DUXPYHPUSA-N 0 0 252.726 3.031 50 30 CGEARN N#C[C@H](c1cccc(Br)c1)N1CCCC1 ZINC000019934797 260115262 /nfs/dbraw/zinc/11/52/62/260115262.db2.gz NWECANNPNTUNGB-GFCCVEGCSA-N 0 0 265.154 3.110 50 30 CGEARN C=C(C)[C@H]1Cc2nc(NC(=O)c3ccccc3)nc(C)c2C1 ZINC000000517984 275419887 /nfs/dbraw/zinc/41/98/87/275419887.db2.gz DVXIGDWGOQJSOW-CQSZACIVSA-N 0 0 293.370 3.328 50 30 biogenic CGEARN C#CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O ZINC000012342668 276782819 /nfs/dbraw/zinc/78/28/19/276782819.db2.gz UBKKCGFQIARJCF-DHZHZOJOSA-N 0 0 277.732 3.010 50 30 CGEARN CC(=O)C1=C(C)N[C@@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000000054994 276934209 /nfs/dbraw/zinc/93/42/09/276934209.db2.gz PCOMXNOKJLDWSJ-RBUKOAKNSA-N 0 0 292.382 3.482 50 30 CGEARN COc1cccc(/C=C2\Cc3c(cccc3O)C2=O)c1 ZINC000011335916 278007167 /nfs/dbraw/zinc/00/71/67/278007167.db2.gz DPAZIDPQVDSPSX-XYOKQWHBSA-N 0 0 266.296 3.223 50 30 CGEARN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])O2 ZINC000100372878 278191289 /nfs/dbraw/zinc/19/12/89/278191289.db2.gz YTRWCCLSIMWTLS-UKRRQHHQSA-N 0 0 287.315 3.046 50 30 CGEARN Cc1c([C@@H]2CC2(C)C)nc(N)c(C#N)c1-c1ccc(CO)o1 ZINC000071589711 280253665 /nfs/dbraw/zinc/25/36/65/280253665.db2.gz IPMUEMZJEQCZFL-LBPRGKRZSA-N 0 0 297.358 3.110 50 30 CGEARN CC1(C)CC(=O)C(=C2NC(C)(C)Cc3ccccc32)C(=O)C1 ZINC000100669028 280890025 /nfs/dbraw/zinc/89/00/25/280890025.db2.gz YUPNWYQROPHWJF-UHFFFAOYSA-N 0 0 297.398 3.280 50 30 CGEARN CC1(C)CCC[C@@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12 ZINC000006257596 281037926 /nfs/dbraw/zinc/03/79/26/281037926.db2.gz MSVIYUOUFVKLEG-BBRMVZONSA-N 0 0 264.365 3.091 50 30 CGEARN CN(C)/C=C1\CSc2ccc(Cl)cc2C1=O ZINC000000107764 281897693 /nfs/dbraw/zinc/89/76/93/281897693.db2.gz NUYRGKLFMDRVBG-SOFGYWHQSA-N 0 0 253.754 3.074 50 30 CGEARN Cc1nc2ncnn2c(Oc2cccc(Cl)c2C#N)c1C ZINC000095408847 293558195 /nfs/dbraw/zinc/55/81/95/293558195.db2.gz HMBRBAGGXYEVSU-UHFFFAOYSA-N 0 0 299.721 3.059 50 30 CGEARN N#Cc1cc(F)c(Br)c(Br)c1 ZINC000263624493 294878875 /nfs/dbraw/zinc/87/88/75/294878875.db2.gz RAGZZRWFSZGNHR-UHFFFAOYSA-N 0 0 278.906 3.222 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1 ZINC000012585873 327887644 /nfs/dbraw/zinc/88/76/44/327887644.db2.gz LECSYVRLTUKEFC-MRXNPFEDSA-N 0 0 280.327 3.145 50 30 CGEARN N#CC1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1 ZINC000060240572 327019113 /nfs/dbraw/zinc/01/91/13/327019113.db2.gz BMWZJGBMWLVUFO-UHFFFAOYSA-N 0 0 288.734 3.462 50 30 CGEARN CNc1cc(-c2ccc(F)c(C#N)c2)c2cc[nH]c2n1 ZINC000072439221 327110882 /nfs/dbraw/zinc/11/08/82/327110882.db2.gz OMMIEOBJOAMXLW-UHFFFAOYSA-N 0 0 266.279 3.282 50 30 CGEARN CCCCCCCCCCCCc1nc(N)nc(N)n1 ZINC000003156864 520015795 /nfs/dbraw/zinc/01/57/95/520015795.db2.gz SAIFWPKRQHNJKZ-UHFFFAOYSA-N 0 0 279.432 3.499 50 30 CGEARN C=CC[C@H](CC)NC(=O)NCc1ccn(C2CCCC2)n1 ZINC000242263456 534371905 /nfs/dbraw/zinc/37/19/05/534371905.db2.gz XZIYBPAMXMROQJ-ZDUSSCGKSA-N 0 0 290.411 3.152 50 30 CGEARN C=CCNC(=O)Nc1cccc(COCc2ccco2)c1 ZINC000047602544 518911597 /nfs/dbraw/zinc/91/15/97/518911597.db2.gz RVFAYVQYPGKPQY-UHFFFAOYSA-N 0 0 286.331 3.304 50 30 CGEARN C=CCNC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000006747553 518914556 /nfs/dbraw/zinc/91/45/56/518914556.db2.gz HVHAGVQZKSHIGE-CQSZACIVSA-N 0 0 281.355 3.423 50 30 CGEARN CC(C)c1ccc(CS(=O)(=O)CCCC#N)cc1 ZINC000058263344 519836237 /nfs/dbraw/zinc/83/62/37/519836237.db2.gz IBBRIBBUTZYLMH-UHFFFAOYSA-N 0 0 265.378 3.029 50 30 CGEARN CN(CC#N)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000055174392 522421379 /nfs/dbraw/zinc/42/13/79/522421379.db2.gz MJVOHNDBGBXGEZ-INIZCTEOSA-N 0 0 254.308 3.370 50 30 CGEARN Cc1ccc(N(CCC#N)C(=O)CCOC(C)C)cc1 ZINC000069527471 524895850 /nfs/dbraw/zinc/89/58/50/524895850.db2.gz LORBFXOHNIVATO-UHFFFAOYSA-N 0 0 274.364 3.057 50 30 CGEARN C[C@@H](NC(=O)CC#N)c1cc(F)c(Cl)cc1Cl ZINC000184987659 525072218 /nfs/dbraw/zinc/07/22/18/525072218.db2.gz OTKUWTAGFCBIKV-ZCFIWIBFSA-N 0 0 275.110 3.223 50 30 CGEARN C[C@@H](Nc1ccc(C#N)cn1)c1ccc(F)cc1F ZINC000048373848 525701157 /nfs/dbraw/zinc/70/11/57/525701157.db2.gz PXVTZDYMYKKJHC-SECBINFHSA-N 0 0 259.259 3.405 50 30 CGEARN COc1cccc(/C=C/C(=O)c2cnn(C(C)C)c2)c1 ZINC000058223480 525762259 /nfs/dbraw/zinc/76/22/59/525762259.db2.gz BAFQOVMKCCXABG-BQYQJAHWSA-N 0 0 270.332 3.369 50 30 CGEARN C=CCNc1oc(COc2ccccc2Cl)nc1C#N ZINC000001805368 526683946 /nfs/dbraw/zinc/68/39/46/526683946.db2.gz JNZSWYURDBRAQP-UHFFFAOYSA-N 0 0 289.722 3.377 50 30 CGEARN C[Si](C)(C)C#Cc1cnc(C(F)(F)F)cc1C=O ZINC000169992872 571966989 /nfs/dbraw/zinc/96/69/89/571966989.db2.gz MYBFNZIOSLSINU-UHFFFAOYSA-N 0 0 271.314 3.142 50 30 CGEARN C=C(C)COc1ccc(NC(=O)[C@H](C)SC)cc1 ZINC000952980692 613353962 /nfs/dbraw/zinc/35/39/62/613353962.db2.gz QXMKYRRXSLRDJG-NSHDSACASA-N 0 0 265.378 3.332 50 30 CGEARN C=CC[C@@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@H]1C ZINC000101195591 618149871 /nfs/dbraw/zinc/14/98/71/618149871.db2.gz VCULIYKURVBLCT-HWPZZCPQSA-N 0 0 288.416 3.282 50 30 CGEARN O=C1c2ccc(Cl)c3c(Cl)ccc(c23)C(=O)N1O ZINC000004984342 619226261 /nfs/dbraw/zinc/22/62/61/619226261.db2.gz AOGWMSLUUJMARX-UHFFFAOYSA-N 0 0 282.082 3.132 50 30 CGEARN Cn1cc(C#Cc2ccc(OCc3ccccc3)cc2)cn1 ZINC000888096151 619259969 /nfs/dbraw/zinc/25/99/69/619259969.db2.gz MFLVETOWMYLESZ-UHFFFAOYSA-N 0 0 288.350 3.399 50 30 CGEARN C=C1CN(C(=O)Nc2ccccc2N2CCCCC2)C1 ZINC000877871341 635247529 /nfs/dbraw/zinc/24/75/29/635247529.db2.gz NKNLHHODYMINCB-UHFFFAOYSA-N 0 0 271.364 3.081 50 30 CGEARN COc1ccc(C(=O)/C=C/c2scnc2C)cc1OC ZINC000078692142 640333653 /nfs/dbraw/zinc/33/36/53/640333653.db2.gz GYEPXQFOBJLDFT-FNORWQNLSA-N 0 0 289.356 3.365 50 30 CGEARN COc1cccc(C=NN=c2[nH]c3ccccc3[nH]2)c1OC ZINC000254495576 640911961 /nfs/dbraw/zinc/91/19/61/640911961.db2.gz ZBVBUBQCXVUXHS-UHFFFAOYSA-N 0 0 296.330 3.026 50 30 CGEARN Oc1cccc(C=NN2CC(c3ccccc3)=NC2=S)c1 ZINC000254875461 640916124 /nfs/dbraw/zinc/91/61/24/640916124.db2.gz WXNXQRCNUXVEEO-UHFFFAOYSA-N 0 0 295.367 3.427 50 30 CGEARN C=C(C)C[C@H](C)C(=O)NCc1csc(C(C)C)n1 ZINC000584908664 799676682 /nfs/dbraw/zinc/67/66/82/799676682.db2.gz ZONMWXFPLIKFAW-NSHDSACASA-N 0 0 266.410 3.485 50 30 CGEARN Cc1ccc(CN2CCC[C@@](C)(C#N)C2)c(F)c1F ZINC000826679690 800477021 /nfs/dbraw/zinc/47/70/21/800477021.db2.gz RGNLUAGMQCODAB-HNNXBMFYSA-N 0 0 264.319 3.399 50 30 CGEARN C#CCCC1(CCC(=O)NC2CCC(F)(F)CC2)N=N1 ZINC000952880026 800686027 /nfs/dbraw/zinc/68/60/27/800686027.db2.gz CVZWYBAKLBVEMV-UHFFFAOYSA-N 0 0 283.322 3.036 50 30 CGEARN C#CCCC1(CCC(=O)N[C@@H]2CCCC(F)(F)C2)N=N1 ZINC000952880669 800687190 /nfs/dbraw/zinc/68/71/90/800687190.db2.gz GZOFPHIVLMEIQM-LLVKDONJSA-N 0 0 283.322 3.036 50 30 CGEARN C=C(C)COc1ccccc1NC(=O)C[C@@H]1CCCOC1 ZINC000952961705 800688320 /nfs/dbraw/zinc/68/83/20/800688320.db2.gz XFGSINKWHQFEPX-AWEZNQCLSA-N 0 0 289.375 3.397 50 30 CGEARN Cn1c2ccc(/N=C/C=C/c3ccccc3)cc2n(C)c1=O ZINC001505840474 937987413 /nfs/dbraw/zinc/98/74/13/937987413.db2.gz CZJOAOZCYJSEEF-YKIVCEQRSA-N 0 0 291.354 3.293 50 30 CGEARN CC(C)(C)C[C@H](Nc1nccnc1C#N)c1cccnc1 ZINC001506417096 937989896 /nfs/dbraw/zinc/98/98/96/937989896.db2.gz KWRABLJDSXWUHE-ZDUSSCGKSA-N 0 0 281.363 3.333 50 30 CGEARN CN(C(=O)c1cccc(F)c1Cl)c1ncccc1C#N ZINC000096501887 230385184 /nfs/dbraw/zinc/38/51/84/230385184.db2.gz CSJPAKXCVMQHMW-UHFFFAOYSA-N 0 0 289.697 3.022 50 30 CGEARN 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C=C(Br)CSCC(=O)Nc1ccccc1 ZINC000225690742 346304799 /nfs/dbraw/zinc/30/47/99/346304799.db2.gz QATAGOIXHZYCOH-UHFFFAOYSA-N 0 0 286.194 3.267 50 30 CGEARN N#Cc1ccccc1-c1cccc(C(=O)N2CCCC2)c1 ZINC000085477072 179079564 /nfs/dbraw/zinc/07/95/64/179079564.db2.gz QWIJCHCIPGVNMX-UHFFFAOYSA-N 0 0 276.339 3.461 50 30 CGEARN CCCCCCCCNC(=O)Nc1cnsn1 ZINC000100378087 185713702 /nfs/dbraw/zinc/71/37/02/185713702.db2.gz HWEGTWUWKWEETJ-UHFFFAOYSA-N 0 0 256.375 3.020 50 30 CGEARN C=C1CCC(NC(=O)c2cc(-c3ccccc3)n[nH]2)CC1 ZINC000618257056 349063660 /nfs/dbraw/zinc/06/36/60/349063660.db2.gz PSPSYLZGGWNBTP-UHFFFAOYSA-N 0 0 281.359 3.305 50 30 CGEARN N#Cc1ccc(N2CCC(C#N)CC2)cc1C(F)(F)F ZINC000067370390 283153644 /nfs/dbraw/zinc/15/36/44/283153644.db2.gz KBBMXQBGVSHYOW-UHFFFAOYSA-N 0 0 279.265 3.317 50 30 CGEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCCC1 ZINC000005155832 283248370 /nfs/dbraw/zinc/24/83/70/283248370.db2.gz SBCBRXPGHXYONV-CMDGGOBGSA-N 0 0 265.316 3.317 50 30 CGEARN Cc1ccccc1OCc1nc(C#N)c(N2CCCCC2)o1 ZINC000000200352 368314300 /nfs/dbraw/zinc/31/43/00/368314300.db2.gz NKNLLGMVMPRBDN-UHFFFAOYSA-N 0 0 297.358 3.424 50 30 CGEARN Cc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1 ZINC000000232134 368320058 /nfs/dbraw/zinc/32/00/58/368320058.db2.gz NJCPKBULCCSCOS-XDJHFCHBSA-N 0 0 279.387 3.151 50 30 CGEARN CC1(C)Cc2ccccc2C(NN=Cc2ccccc2O)=N1 ZINC000000231763 368320297 /nfs/dbraw/zinc/32/02/97/368320297.db2.gz ARACHFZUFSXQHQ-XDHOZWIPSA-N 0 0 293.370 3.097 50 30 CGEARN Cc1ccc(/C=N/N2CCN(c3ccc(C)cc3)CC2)o1 ZINC000000136722 368299279 /nfs/dbraw/zinc/29/92/79/368299279.db2.gz SRPFVHCAFYFSOT-QGOAFFKASA-N 0 0 283.375 3.053 50 30 CGEARN CCOC(=O)c1c(C)n[nH]c1N=Cc1ccccc1Cl ZINC000000164211 368305722 /nfs/dbraw/zinc/30/57/22/368305722.db2.gz FOXMIJIOVXHPRS-LZYBPNLTSA-N 0 0 291.738 3.299 50 30 CGEARN N#CC(=NNc1ccc(Cl)c(Cl)c1)C(=O)C1CC1 ZINC000000165663 368307244 /nfs/dbraw/zinc/30/72/44/368307244.db2.gz TWIPWLJATQLORT-GZTJUZNOSA-N 0 0 282.130 3.264 50 30 CGEARN COc1ccccc1[C@@H](CC#N)c1ccc2c(c1)OCO2 ZINC000000169016 368307617 /nfs/dbraw/zinc/30/76/17/368307617.db2.gz GIHGETKYNSTIDS-ZDUSSCGKSA-N 0 0 281.311 3.469 50 30 CGEARN O=C1CS[C@H](c2ccccc2)N1/N=C/c1ccccc1 ZINC000000314798 368339882 /nfs/dbraw/zinc/33/98/82/368339882.db2.gz FJBONUDODNVXMN-PCJMVEANSA-N 0 0 282.368 3.295 50 30 CGEARN COC(=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1 ZINC000000485363 368378300 /nfs/dbraw/zinc/37/83/00/368378300.db2.gz MKAJIWRJVNVWRN-GZTJUZNOSA-N 0 0 269.300 3.232 50 30 CGEARN COc1ccc2c(c1)O/C(=C/c1ccccc1)C2=O ZINC000000491298 368378976 /nfs/dbraw/zinc/37/89/76/368378976.db2.gz LKWWJGGLULNRBP-OQLLNIDSSA-N 0 0 252.269 3.311 50 30 CGEARN C=C(C)CNC(=S)Nc1ccc(F)c(Cl)c1 ZINC000000528935 368384064 /nfs/dbraw/zinc/38/40/64/368384064.db2.gz DAUHRABPDNMTSA-UHFFFAOYSA-N 0 0 258.749 3.342 50 30 CGEARN N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1 ZINC000000545323 368385506 /nfs/dbraw/zinc/38/55/06/368385506.db2.gz WZVMSOYOJSVRQW-UHFFFAOYSA-N 0 0 279.299 3.461 50 30 CGEARN CC/C(C)=N/N1C(=O)c2ccccc2N[C@]1(C)CC ZINC000000551846 368387006 /nfs/dbraw/zinc/38/70/06/368387006.db2.gz DLJSKNGWXBCOQL-VUVCFOEZSA-N 0 0 259.353 3.466 50 30 CGEARN N#CCNC(=O)[C@H](Sc1ccccc1)c1ccccc1 ZINC000002065096 368446095 /nfs/dbraw/zinc/44/60/95/368446095.db2.gz WLJJEUAXRJLECC-OAHLLOKOSA-N 0 0 282.368 3.160 50 30 CGEARN CNC(=O)Oc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000002141273 368446921 /nfs/dbraw/zinc/44/69/21/368446921.db2.gz RWIGWOHKVABJQA-VCHYOVAHSA-N 0 0 272.279 3.295 50 30 CGEARN COc1cccc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)c1O ZINC000002156153 368447152 /nfs/dbraw/zinc/44/71/52/368447152.db2.gz XCZTVDGVJGNHMQ-CXUHLZMHSA-N 0 0 286.287 3.368 50 30 CGEARN COc1ccc(OC)c(/N=C\c2ccccc2O)c1 ZINC000002170692 368448111 /nfs/dbraw/zinc/44/81/11/368448111.db2.gz AVYZBJKQGNDSEQ-YBEGLDIGSA-N 0 0 257.289 3.160 50 30 CGEARN COc1cccc(C=Nc2cccc(C(C)=O)c2)c1O ZINC000002167527 368448636 /nfs/dbraw/zinc/44/86/36/368448636.db2.gz UBELHXGWEGQKRP-LICLKQGHSA-N 0 0 269.300 3.354 50 30 CGEARN N#CCCCC(=O)c1ccccc1I ZINC000002392834 368454399 /nfs/dbraw/zinc/45/43/99/368454399.db2.gz UFTSOCZKRBRZBR-UHFFFAOYSA-N 0 0 299.111 3.168 50 30 CGEARN COC(=O)c1cc2oc(-c3ccccc3)cc2n1C[C@H]1CO1 ZINC000002531950 368461408 /nfs/dbraw/zinc/46/14/08/368461408.db2.gz ADQWTHNOPPJHBC-LBPRGKRZSA-N 0 0 297.310 3.087 50 30 CGEARN N#Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 ZINC000003330994 368502898 /nfs/dbraw/zinc/50/28/98/368502898.db2.gz WXDAOUXCOUPOSA-UHFFFAOYSA-N 0 0 269.329 3.030 50 30 CGEARN C=CCSc1nnc(NC(=O)c2ccc(F)cc2)s1 ZINC000002864495 368482521 /nfs/dbraw/zinc/48/25/21/368482521.db2.gz DDZXJYICQDNITG-UHFFFAOYSA-N 0 0 295.364 3.208 50 30 CGEARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C ZINC000003016455 368488084 /nfs/dbraw/zinc/48/80/84/368488084.db2.gz LFHLBTPPLHEZBM-UCUJLANTSA-N 0 0 288.174 3.405 50 30 CGEARN CCCOc1ccc2ccccc2c1/C=N/n1cnnc1 ZINC000002995227 368488561 /nfs/dbraw/zinc/48/85/61/368488561.db2.gz HFIPIWBZGAOEIU-VXLYETTFSA-N 0 0 280.331 3.102 50 30 CGEARN CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1 ZINC000003195327 368496008 /nfs/dbraw/zinc/49/60/08/368496008.db2.gz LJYWZTSETXGNEI-UHFFFAOYSA-N 0 0 290.370 3.478 50 30 CGEARN N#Cc1c(NC(=O)COc2ccccc2)sc2c1CCC2 ZINC000003187512 368496392 /nfs/dbraw/zinc/49/63/92/368496392.db2.gz KCCLIPNHYKZKCT-UHFFFAOYSA-N 0 0 298.367 3.126 50 30 CGEARN Cc1cc(C(=O)OCc2ccc(C#N)cc2)c(C)o1 ZINC000003464461 368509506 /nfs/dbraw/zinc/50/95/06/368509506.db2.gz WHILCKWHFAKJGV-UHFFFAOYSA-N 0 0 255.273 3.125 50 30 CGEARN N#Cc1ccsc1NC(=O)CN1CCCc2ccccc21 ZINC000003537035 368511914 /nfs/dbraw/zinc/51/19/14/368511914.db2.gz QTRDFIPBGKIWGF-UHFFFAOYSA-N 0 0 297.383 3.011 50 30 CGEARN COc1ccc(C(=NC(N)=S)Nc2ccccc2)cc1 ZINC000003864962 368522188 /nfs/dbraw/zinc/52/21/88/368522188.db2.gz OFVSZBIFJZLOAC-UHFFFAOYSA-N 0 0 285.372 3.018 50 30 CGEARN O=C1CS/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000004505924 368548757 /nfs/dbraw/zinc/54/87/57/368548757.db2.gz PSLFQVFTQXERMF-ZCXUNETKSA-N 0 0 296.395 3.318 50 30 CGEARN O=C1c2cccc(O)c2C/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000011335844 368590564 /nfs/dbraw/zinc/59/05/64/368590564.db2.gz ZTXBUIMTUKDKBG-XFFZJAGNSA-N 0 0 281.267 3.123 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O ZINC000011869336 368598354 /nfs/dbraw/zinc/59/83/54/368598354.db2.gz ICMWTPVWUOBMQZ-NVNXTCNLSA-N 0 0 268.268 3.017 50 30 biogenic CGEARN COc1ccc(/C=C2/C(=O)C(C)(C)OC2(C)C)cc1OC ZINC000012402017 368612216 /nfs/dbraw/zinc/61/22/16/368612216.db2.gz HADXWJLUCXSNFJ-XFXZXTDPSA-N 0 0 290.359 3.244 50 30 CGEARN COC(=O)c1ccc(NCc2ccccc2C#N)c(C)c1 ZINC000012734875 368624433 /nfs/dbraw/zinc/62/44/33/368624433.db2.gz JREYUWQHHDLEQW-UHFFFAOYSA-N 0 0 280.327 3.265 50 30 CGEARN C=CCNC(=O)[C@@H](C)SC1=Nc2ccccc2CS1 ZINC000012883690 368631673 /nfs/dbraw/zinc/63/16/73/368631673.db2.gz BIGSTKPIIZRVRT-SNVBAGLBSA-N 0 0 292.429 3.345 50 30 CGEARN CCS[C@@H](C)C[C@H]1Cc2onc(C)c2/C(=N\O)C1 ZINC000013154771 368646453 /nfs/dbraw/zinc/64/64/53/368646453.db2.gz WSPHPYGXDDGWJW-YTUMRLNUSA-N 0 0 268.382 3.255 50 30 CGEARN Cc1ccc([C@H]2CCN(C(=S)NC(C)C)C2)cc1 ZINC000013543638 368656015 /nfs/dbraw/zinc/65/60/15/368656015.db2.gz GERDYCHFDJOMTO-AWEZNQCLSA-N 0 0 262.422 3.479 50 30 CGEARN NNC(=S)NC1CCCCCCCCCCC1 ZINC000013658944 368661188 /nfs/dbraw/zinc/66/11/88/368661188.db2.gz KTGYYSZJKYLPNK-UHFFFAOYSA-N 0 0 257.447 3.409 50 30 CGEARN CCC[C@@H]1c2ccsc2CCN1C(=S)NC ZINC000013658570 368661291 /nfs/dbraw/zinc/66/12/91/368661291.db2.gz CZAMDQHGPVQUGN-SNVBAGLBSA-N 0 0 254.424 3.363 50 30 CGEARN N#Cc1ccccc1S(=O)(=O)Nc1ccccc1Cl ZINC000016101128 368707619 /nfs/dbraw/zinc/70/76/19/368707619.db2.gz NESQVFOUKYQOAT-UHFFFAOYSA-N 0 0 292.747 3.012 50 30 CGEARN COc1cc(/C=N/O)ccc1OCc1ccc(C)cc1 ZINC000016292470 368711749 /nfs/dbraw/zinc/71/17/49/368711749.db2.gz STTXDXFTIULFQC-LICLKQGHSA-N 0 0 271.316 3.391 50 30 CGEARN CC(=O)Nc1ccc(/N=C/c2ccccc2O)cc1 ZINC000016918418 368722480 /nfs/dbraw/zinc/72/24/80/368722480.db2.gz OKBVVJYMRKKEKE-MHWRWJLKSA-N 0 0 254.289 3.101 50 30 CGEARN N#Cc1ccc(OC(=O)c2ccccc2OC(F)F)cc1 ZINC000014468917 368681827 /nfs/dbraw/zinc/68/18/27/368681827.db2.gz YKRRNPFHCKBYAW-UHFFFAOYSA-N 0 0 289.237 3.379 50 30 CGEARN O=C(Cc1nc2ccc(Cl)cc2[nH]c1=O)c1ccccc1 ZINC000017971300 368736036 /nfs/dbraw/zinc/73/60/36/368736036.db2.gz MJEQZGUYSNGRPW-NTEUORMPSA-N 0 0 298.729 3.471 50 30 CGEARN N#Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1 ZINC000018105387 368739373 /nfs/dbraw/zinc/73/93/73/368739373.db2.gz PDJMFWPAQUGJPF-UHFFFAOYSA-N 0 0 284.746 3.184 50 30 CGEARN CC1=NOC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017293553 368729915 /nfs/dbraw/zinc/72/99/15/368729915.db2.gz AADPHJUMNRUGAG-JYRVWZFOSA-N 0 0 298.254 3.171 50 30 CGEARN Cc1cccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@@H](C)C3)o2)c1 ZINC000017720002 368733468 /nfs/dbraw/zinc/73/34/68/368733468.db2.gz ULHCZBYDULQPRZ-BETUJISGSA-N 0 0 297.358 3.135 50 30 CGEARN CCOc1ccc2[nH]c(Sc3ccc(C#N)cn3)nc2c1 ZINC000019846565 368772911 /nfs/dbraw/zinc/77/29/11/368772911.db2.gz OROBXUNKVHRAPB-UHFFFAOYSA-N 0 0 296.355 3.379 50 30 CGEARN N#Cc1cccnc1Sc1nc2ccccc2o1 ZINC000019846635 368772937 /nfs/dbraw/zinc/77/29/37/368772937.db2.gz RVSAQNHUBOSAOG-UHFFFAOYSA-N 0 0 253.286 3.246 50 30 CGEARN C=C(Cl)COC(=O)c1ccc(NC(=O)C2CC2)s1 ZINC000022989135 368814146 /nfs/dbraw/zinc/81/41/46/368814146.db2.gz PNLBHAQMNNWTSZ-UHFFFAOYSA-N 0 0 285.752 3.006 50 30 CGEARN Cc1nnc(NCCc2cccc(Cl)c2)c(C#N)c1C ZINC000024054121 368827450 /nfs/dbraw/zinc/82/74/50/368827450.db2.gz RFGBBVGSHJOMKT-UHFFFAOYSA-N 0 0 286.766 3.273 50 30 CGEARN N#CCOc1ccc(NC(=O)Nc2ccccc2F)cc1 ZINC000024689563 368834578 /nfs/dbraw/zinc/83/45/78/368834578.db2.gz CHEJHFMMWVCHAT-UHFFFAOYSA-N 0 0 285.278 3.372 50 30 CGEARN N#CC1(C(=O)Nc2cccc(-c3cc[nH]n3)c2)CCCC1 ZINC000024888109 368837196 /nfs/dbraw/zinc/83/71/96/368837196.db2.gz MNSSADZPDANMPL-UHFFFAOYSA-N 0 0 280.331 3.099 50 30 CGEARN C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc(C)o1 ZINC000025623464 368851103 /nfs/dbraw/zinc/85/11/03/368851103.db2.gz VHRCXNCGBPSKGV-KNTRCKAVSA-N 0 0 297.402 3.130 50 30 CGEARN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3o2)cc1 ZINC000031939381 368921200 /nfs/dbraw/zinc/92/12/00/368921200.db2.gz OTFSSODKJATZQV-DHDCSXOGSA-N 0 0 282.259 3.182 50 30 CGEARN CNC(=O)c1ccc(/C=C/C(=O)c2cccc(C)c2)cc1 ZINC000032760956 368944359 /nfs/dbraw/zinc/94/43/59/368944359.db2.gz ILMLHVVCXZNLJT-DHZHZOJOSA-N 0 0 279.339 3.251 50 30 CGEARN C=CCO[C@]1(C=C)CCCN(C(=O)OC(C)(C)C)C1 ZINC000035287605 369002414 /nfs/dbraw/zinc/00/24/14/369002414.db2.gz ZRGCCFSHYNJSQV-OAHLLOKOSA-N 0 0 267.369 3.145 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)c1ccc(C(C)C)cc1 ZINC000042296017 369210619 /nfs/dbraw/zinc/21/06/19/369210619.db2.gz LDLJVZOOQFWZNR-ZDUSSCGKSA-N 0 0 258.365 3.432 50 30 CGEARN C[C@H](C#N)CN(C)Cc1ccc(Cl)c2cccnc12 ZINC000049001416 369381433 /nfs/dbraw/zinc/38/14/33/369381433.db2.gz KPYIOPKZWPPWII-LLVKDONJSA-N 0 0 273.767 3.480 50 30 CGEARN C=CCN1C(=O)c2ccccc2N[C@@H]1/C=C/c1ccco1 ZINC000048309387 369340287 /nfs/dbraw/zinc/34/02/87/369340287.db2.gz JLFLGTFSIFIMLD-SCOAYWHSSA-N 0 0 280.327 3.373 50 30 CGEARN CCCCc1c(C)nc2nc(S[C@@H](C)C#N)nn2c1C ZINC000048342444 369341926 /nfs/dbraw/zinc/34/19/26/369341926.db2.gz PUQMVFYRXOZNOT-VIFPVBQESA-N 0 0 289.408 3.088 50 30 CGEARN CCOc1ccc(C#N)cc1NC(=O)c1cccc(F)c1 ZINC000048355597 369343750 /nfs/dbraw/zinc/34/37/50/369343750.db2.gz GFNFKZSGTRVGAT-UHFFFAOYSA-N 0 0 284.290 3.348 50 30 CGEARN CC[C@H](C)N(CC#Cc1ccccc1)Cc1ncc[nH]1 ZINC000055414162 369516424 /nfs/dbraw/zinc/51/64/24/369516424.db2.gz LQNSHTDUDUMJHS-HNNXBMFYSA-N 0 0 267.376 3.062 50 30 CGEARN C=C(C)CNC(=S)N1CCC[C@H]1CC(C)(C)C ZINC000057815902 369547147 /nfs/dbraw/zinc/54/71/47/369547147.db2.gz UVCJRHSNIWECFN-LBPRGKRZSA-N 0 0 254.443 3.338 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)C(c1ccccc1)c1ccccc1 ZINC000058017543 369553353 /nfs/dbraw/zinc/55/33/53/369553353.db2.gz YWBWMTVDTJJEFB-OAHLLOKOSA-N 0 0 292.382 3.437 50 30 CGEARN Cc1cc(C(=O)N(C)[C@@H](C)C#N)c(C)n1-c1ccccc1F ZINC000058046128 369553381 /nfs/dbraw/zinc/55/33/81/369553381.db2.gz IKTHLMGOSSBNPP-LBPRGKRZSA-N 0 0 299.349 3.217 50 30 CGEARN C=C(C)CN1Cc2ccccc2C[C@H]1c1nnc(CC)o1 ZINC000058433527 369569041 /nfs/dbraw/zinc/56/90/41/369569041.db2.gz AUEKIQWWYZGFEQ-HNNXBMFYSA-N 0 0 283.375 3.308 50 30 CGEARN C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cc(C)on1 ZINC000063320529 369646286 /nfs/dbraw/zinc/64/62/86/369646286.db2.gz CFXLQYGFELKYRY-UHFFFAOYSA-N 0 0 296.330 3.075 50 30 CGEARN C=C(C)CN(CC)C(=O)C1(c2ccccc2F)CC1 ZINC000065422553 369675015 /nfs/dbraw/zinc/67/50/15/369675015.db2.gz GOAZIBBPBJIICX-UHFFFAOYSA-N 0 0 261.340 3.282 50 30 CGEARN C=CCN(CC=C)C(=O)NCc1csc(C(C)(C)C)n1 ZINC000069697170 369768088 /nfs/dbraw/zinc/76/80/88/369768088.db2.gz MTGBXYYBUMJDTP-UHFFFAOYSA-N 0 0 293.436 3.324 50 30 CGEARN N#Cc1ccccc1CN1CCOc2ccc(F)cc21 ZINC000079074790 369962319 /nfs/dbraw/zinc/96/23/19/369962319.db2.gz IGDLJTJYYSNEEZ-UHFFFAOYSA-N 0 0 268.291 3.096 50 30 CGEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1ccco1)C2 ZINC000085879414 370018715 /nfs/dbraw/zinc/01/87/15/370018715.db2.gz MABJYIKLHGSPFL-XFFZJAGNSA-N 0 0 270.284 3.119 50 30 biogenic CGEARN C=C(C)CN(CC)C(=O)N[C@@H]1CCc2c1cccc2OC ZINC000095414442 370185334 /nfs/dbraw/zinc/18/53/34/370185334.db2.gz LIQRMCDNYBRMCQ-OAHLLOKOSA-N 0 0 288.391 3.290 50 30 CGEARN CCNc1oc([C@H]2C[C@@H]2c2ccccc2)nc1C#N ZINC000096346026 370210572 /nfs/dbraw/zinc/21/05/72/370210572.db2.gz JRDOMQFDWZMGGA-NEPJUHHUSA-N 0 0 253.305 3.249 50 30 CGEARN COc1ccc(C(=O)/C=C\c2scnc2C)cc1OC ZINC000098056065 370261540 /nfs/dbraw/zinc/26/15/40/370261540.db2.gz GYEPXQFOBJLDFT-ALCCZGGFSA-N 0 0 289.356 3.365 50 30 CGEARN COc1cc(Oc2ccccc2)ccc1NC(=O)CC#N ZINC000170599324 372641529 /nfs/dbraw/zinc/64/15/29/372641529.db2.gz OQUBLDSKFPOMHQ-UHFFFAOYSA-N 0 0 282.299 3.340 50 30 CGEARN N#C[C@H](NC(=O)c1cc2ccccn2c1)c1ccccc1F ZINC000073336794 541898941 /nfs/dbraw/zinc/89/89/41/541898941.db2.gz MMYZFHFMMBLUFX-INIZCTEOSA-N 0 0 293.301 3.073 50 30 CGEARN C=CC(=O)NCc1cccc(C(=O)NC(C)(C)C)c1 ZINC000328599929 374368738 /nfs/dbraw/zinc/36/87/38/374368738.db2.gz UMNMLSUNYMJHKJ-UHFFFAOYSA-N 0 0 260.337 3.432 50 30 CGEARN C=CC(=O)NCc1nnc(-c2ccc(Cl)cc2)o1 ZINC000328598186 374368932 /nfs/dbraw/zinc/36/89/32/374368932.db2.gz KWCVMQWSYJTHDC-UHFFFAOYSA-N 0 0 263.684 3.033 50 30 CGEARN C=C(Br)CNC(=O)[C@@H]1C[C@H]1c1cccc(C)c1 ZINC000084210692 541932331 /nfs/dbraw/zinc/93/23/31/541932331.db2.gz WSJGWVPAKYNVCJ-QWHCGFSZSA-N 0 0 294.192 3.123 50 30 CGEARN C=CCNC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 ZINC000092760149 541977496 /nfs/dbraw/zinc/97/74/96/541977496.db2.gz MKIGQLDYZWFDAU-WBVHZDCISA-N 0 0 270.376 3.283 50 30 CGEARN Cc1cscc1C(=O)N[C@@H](C#N)c1ccsc1 ZINC000095407924 541991787 /nfs/dbraw/zinc/99/17/87/541991787.db2.gz TZHPNKGRXMCOPR-NSHDSACASA-N 0 0 262.359 3.113 50 30 CGEARN CC(C)(C)[C@@H](OC(=O)c1ccc(C#N)[nH]1)C(F)(F)F ZINC000132902813 542077185 /nfs/dbraw/zinc/07/71/85/542077185.db2.gz CIHMPYPESWGUAO-SNVBAGLBSA-N 0 0 274.242 3.020 50 30 CGEARN COC(=O)c1cc(Br)c(C#N)cc1C(F)F ZINC000263624901 190071092 /nfs/dbraw/zinc/07/10/92/190071092.db2.gz VAJLJLFCIMHIAS-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN N#Cc1ccc(N[C@@H](c2ccccc2)[C@@H]2CCOC2)nc1 ZINC000253423008 377691887 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CGEARN N#Cc1ccccc1Oc1ccc(C(N)=O)cc1Cl ZINC000090071275 179911706 /nfs/dbraw/zinc/91/17/06/179911706.db2.gz SJCXHUCLGYVZON-UHFFFAOYSA-N 0 0 272.691 3.103 50 30 CGEARN N#Cc1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 ZINC000000078324 283076862 /nfs/dbraw/zinc/07/68/62/283076862.db2.gz MJFLXGAZTCVSCJ-UHFFFAOYSA-N 0 0 285.310 3.028 50 30 CGEARN N#Cc1ccc(/C=C2/CCc3cc(O)ccc3C2=O)cc1 ZINC000096402687 283121330 /nfs/dbraw/zinc/12/13/30/283121330.db2.gz YTNQKHYUCVQRFP-DHDCSXOGSA-N 0 0 275.307 3.476 50 30 CGEARN Cc1cccc(OCCC(=O)Nc2cccc(C#N)c2)c1 ZINC000002624059 169816162 /nfs/dbraw/zinc/81/61/62/169816162.db2.gz NCYGVZFWGALFHH-UHFFFAOYSA-N 0 0 280.327 3.274 50 30 CGEARN N#Cc1cccc(/C=C2\COc3ccccc3C2=O)c1 ZINC000014177221 283202664 /nfs/dbraw/zinc/20/26/64/283202664.db2.gz HTURVEXAMRIKLE-NTEUORMPSA-N 0 0 261.280 3.217 50 30 CGEARN N#Cc1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F ZINC000000058345 283245854 /nfs/dbraw/zinc/24/58/54/283245854.db2.gz MJGNWUULORTGBF-UHFFFAOYSA-N 0 0 288.232 3.287 50 30 CGEARN CN1c2ccccc2SC1=C1C(=O)CC(C)(C)CC1=O ZINC000000182539 283266334 /nfs/dbraw/zinc/26/63/34/283266334.db2.gz HTOHPMMIJSMGHU-UHFFFAOYSA-N 0 0 287.384 3.398 50 30 CGEARN Cc1ccc([C@H](C)Nc2ccc(C#N)cn2)cc1[N+](=O)[O-] ZINC000301598904 201090640 /nfs/dbraw/zinc/09/06/40/201090640.db2.gz UGBGCUSQYRMUTM-NSHDSACASA-N 0 0 282.303 3.343 50 30 CGEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2)n1 ZINC000000050371 368278285 /nfs/dbraw/zinc/27/82/85/368278285.db2.gz DYDKXVPMYWYSJF-UHFFFAOYSA-N 0 0 297.383 3.301 50 30 CGEARN Oc1ccc(/C=N/c2nc3c(s2)CCCC3)cc1 ZINC000000064300 368280915 /nfs/dbraw/zinc/28/09/15/368280915.db2.gz WPCPFPOAZIPPRP-OQLLNIDSSA-N 0 0 258.346 3.478 50 30 CGEARN CSC1=N[C@]2(C)CCCC[C@H]2C12C=CC(=O)C=C2 ZINC000000105453 368291093 /nfs/dbraw/zinc/29/10/93/368291093.db2.gz QZGUKGVZDFXMFU-TZMCWYRMSA-N 0 0 261.390 3.392 50 30 CGEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(N(C)C)cc1 ZINC000000243102 368323024 /nfs/dbraw/zinc/32/30/24/368323024.db2.gz DCYPRFGGCZYRCI-GZTJUZNOSA-N 0 0 299.330 3.420 50 30 CGEARN CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1 ZINC000000456613 368370902 /nfs/dbraw/zinc/37/09/02/368370902.db2.gz DBAURJNZDHZJPD-MHWRWJLKSA-N 0 0 272.373 3.069 50 30 CGEARN C=C(Br)Cn1c(C)nc2ccccc21 ZINC000000281465 368331976 /nfs/dbraw/zinc/33/19/76/368331976.db2.gz NKDNWVXAHLCIQT-UHFFFAOYSA-N 0 0 251.127 3.253 50 30 CGEARN O=[N+]([O-])c1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1 ZINC000000290135 368333135 /nfs/dbraw/zinc/33/31/35/368333135.db2.gz FXVSKLPRENXYFM-SZLZGVTBSA-N 0 0 296.326 3.328 50 30 CGEARN C#Cc1cccc(NC(=O)COc2ccc(C)cc2C)c1 ZINC000000461849 368372069 /nfs/dbraw/zinc/37/20/69/368372069.db2.gz BWYAKJFLSUGDTP-UHFFFAOYSA-N 0 0 279.339 3.302 50 30 CGEARN N#Cc1ccc(OCc2cccc3nsnc32)cc1 ZINC000000382024 368352880 /nfs/dbraw/zinc/35/28/80/368352880.db2.gz PUUZFDGUNKABMZ-UHFFFAOYSA-N 0 0 267.313 3.142 50 30 CGEARN Cc1ccccc1-c1nc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)o1 ZINC000000468284 368373204 /nfs/dbraw/zinc/37/32/04/368373204.db2.gz IDKAHZGPFWTJHL-CHWSQXEVSA-N 0 0 297.358 3.135 50 30 CGEARN COc1ccc(C(=O)N2c3ccccc3C=C[C@@H]2C#N)cc1 ZINC000000478121 368376738 /nfs/dbraw/zinc/37/67/38/368376738.db2.gz WUJAMDNMCMEVOJ-OAHLLOKOSA-N 0 0 290.322 3.261 50 30 CGEARN CC(C)(/C=N/[O-])[N+](=O)Cc1ccc(Cl)cc1Cl ZINC000000509838 368381066 /nfs/dbraw/zinc/38/10/66/368381066.db2.gz MGHAEWIQAVRVOJ-IQWFLLFMSA-N 0 0 275.135 3.161 50 30 CGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@H]1c1ccccc1 ZINC000000520156 368382296 /nfs/dbraw/zinc/38/22/96/368382296.db2.gz FDCGKNUONSNXOF-RJCHQFKYSA-N 0 0 295.294 3.317 50 30 CGEARN CC(C)(C)c1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1 ZINC000001100227 368402623 /nfs/dbraw/zinc/40/26/23/368402623.db2.gz YAKJEEZGJWDYHC-UHFFFAOYSA-N 0 0 291.358 3.148 50 30 CGEARN Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000001305413 368405938 /nfs/dbraw/zinc/40/59/38/368405938.db2.gz CWMYVVQXCGHEAH-MHWRWJLKSA-N 0 0 296.355 3.195 50 30 CGEARN Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1 ZINC000001386455 368409129 /nfs/dbraw/zinc/40/91/29/368409129.db2.gz WULVYUZAMHODCN-UHFFFAOYSA-N 0 0 258.317 3.425 50 30 CGEARN N#Cc1ccc(OC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000002156308 368447036 /nfs/dbraw/zinc/44/70/36/368447036.db2.gz DBRRRFJHPQUYMX-UHFFFAOYSA-N 0 0 283.243 3.077 50 30 CGEARN CCOc1ccc2c(c1)O/C(=C/c1ccc(O)cc1)C2=O ZINC000002135561 368447629 /nfs/dbraw/zinc/44/76/29/368447629.db2.gz WWDIVNMEJBXNPP-CXUHLZMHSA-N 0 0 282.295 3.407 50 30 biogenic CGEARN C=CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1 ZINC000001839490 368438531 /nfs/dbraw/zinc/43/85/31/368438531.db2.gz KOFQZAVTXLVRJI-UHFFFAOYSA-N 0 0 299.808 3.269 50 30 in-vitro CGEARN C=CCSC(=N)N/N=C/c1c(O)ccc2ccccc21 ZINC000002319460 368452126 /nfs/dbraw/zinc/45/21/26/368452126.db2.gz IXIGRVITDDGCKN-LICLKQGHSA-N 0 0 285.372 3.323 50 30 CGEARN N#Cc1cccc(C(=O)c2ccccc2CN2CC=CC2)c1 ZINC000002515879 368459133 /nfs/dbraw/zinc/45/91/33/368459133.db2.gz SKAHCGVPRITFOT-UHFFFAOYSA-N 0 0 288.350 3.161 50 30 CGEARN CC(C)(C)OC(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12 ZINC000002526798 368460139 /nfs/dbraw/zinc/46/01/39/368460139.db2.gz MNHHXZGOLWLBJG-LBPRGKRZSA-N 0 0 285.347 3.127 50 30 CGEARN CCCCCCCCS(=O)(=O)c1cccc(N)c1 ZINC000002532473 368461289 /nfs/dbraw/zinc/46/12/89/368461289.db2.gz WCKKDYRPKXSTHW-UHFFFAOYSA-N 0 0 269.410 3.403 50 30 CGEARN C=C(Br)Cc1ccc(C(=O)OCC)cc1 ZINC000002567481 368464715 /nfs/dbraw/zinc/46/47/15/368464715.db2.gz RDHUNEJVWMZFBM-UHFFFAOYSA-N 0 0 269.138 3.314 50 30 CGEARN C=C(Cl)COc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000002960769 368486354 /nfs/dbraw/zinc/48/63/54/368486354.db2.gz OFTNXAZLMYORQI-UHFFFAOYSA-N 0 0 276.719 3.413 50 30 CGEARN CC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1 ZINC000003078791 368490751 /nfs/dbraw/zinc/49/07/51/368490751.db2.gz QMASBNMLQSLPTE-MHWRWJLKSA-N 0 0 282.771 3.284 50 30 CGEARN Cc1nc(N=NCc2ccncc2)cc(-c2ccccc2)n1 ZINC000004015878 368527269 /nfs/dbraw/zinc/52/72/69/368527269.db2.gz HUWFJAJVXLGCGJ-XDHOZWIPSA-N 0 0 289.342 3.293 50 30 CGEARN CCCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000004143824 368533566 /nfs/dbraw/zinc/53/35/66/368533566.db2.gz HDYRUSTWYNAZKE-ZDUSSCGKSA-N 0 0 299.370 3.086 50 30 CGEARN C[C@H](C#N)Sc1nnc(NCc2ccccc2)s1 ZINC000003490863 368509709 /nfs/dbraw/zinc/50/97/09/368509709.db2.gz VXYDPSZORABFTG-SECBINFHSA-N 0 0 276.390 3.154 50 30 CGEARN CN(C)/C=N/C(=O)c1ccc(-c2cccs2)s1 ZINC000004389909 368546360 /nfs/dbraw/zinc/54/63/60/368546360.db2.gz UYOMGDJOOUZMDV-MDWZMJQESA-N 0 0 264.375 3.207 50 30 CGEARN O=[N+]([O-])c1ccc(N=NC=CCc2ccccc2O)cc1 ZINC000004473714 368547602 /nfs/dbraw/zinc/54/76/02/368547602.db2.gz MNJJYRWPISFRJZ-MKJSCSQASA-N 0 0 283.287 3.412 50 30 CGEARN N#Cc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000004551224 368551039 /nfs/dbraw/zinc/55/10/39/368551039.db2.gz DTNNKUWQDWNEQU-UHFFFAOYSA-N 0 0 284.231 3.118 50 30 CGEARN Cn1c2ccccc2nc1C(=O)/C=C/c1ccc(C#N)cc1 ZINC000007132122 368570357 /nfs/dbraw/zinc/57/03/57/368570357.db2.gz SKTKWZNHEXMESK-ZHACJKMWSA-N 0 0 287.322 3.341 50 30 CGEARN Cc1ccsc1C(=O)OCCOc1ccc(C#N)cc1 ZINC000010647463 368584867 /nfs/dbraw/zinc/58/48/67/368584867.db2.gz ZLKZPHJCUWTUNP-UHFFFAOYSA-N 0 0 287.340 3.164 50 30 CGEARN N#Cc1ccc(CN2CCc3ccccc32)c(F)c1 ZINC000011193030 368588979 /nfs/dbraw/zinc/58/89/79/368588979.db2.gz IUUDGKGSPXNYDH-UHFFFAOYSA-N 0 0 252.292 3.260 50 30 CGEARN C/C(=N\OC(=O)C1CC1)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000012350419 368608131 /nfs/dbraw/zinc/60/81/31/368608131.db2.gz MCMDYRMZRSWNBZ-IPQBXTHCSA-N 0 0 261.296 3.258 50 30 CGEARN Oc1ccc2ccccc2c1CN=Nc1ccc(Cl)nn1 ZINC000012360339 368609904 /nfs/dbraw/zinc/60/99/04/368609904.db2.gz KMZGIUJBTYFKMG-MFOYZWKCSA-N 0 0 298.733 3.435 50 30 CGEARN N#Cc1c(CN2CCc3ccccc32)cn2ccccc12 ZINC000012517413 368615765 /nfs/dbraw/zinc/61/57/65/368615765.db2.gz MDLNRFJWCHGXJL-UHFFFAOYSA-N 0 0 273.339 3.374 50 30 CGEARN N#Cc1ccccc1NC(=O)c1cc(F)cc(F)c1 ZINC000012766334 368626531 /nfs/dbraw/zinc/62/65/31/368626531.db2.gz GDSLBZWFJPHLNE-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN CC(=O)Nc1ccc(/C=N/CCc2cccs2)cc1 ZINC000012768953 368627243 /nfs/dbraw/zinc/62/72/43/368627243.db2.gz GVDNGVKLLMBNPH-LFIBNONCSA-N 0 0 272.373 3.368 50 30 CGEARN CC(C)[C@](C)(C#N)NC(=O)CNc1ccc2ccccc2c1 ZINC000015289423 368692515 /nfs/dbraw/zinc/69/25/15/368692515.db2.gz ZBOXNJADNSGDAF-SFHVURJKSA-N 0 0 295.386 3.306 50 30 CGEARN Cc1c(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(C#N)n1C ZINC000015554637 368697247 /nfs/dbraw/zinc/69/72/47/368697247.db2.gz LDYPBWNGYCYYEW-JXMROGBWSA-N 0 0 293.370 3.167 50 30 CGEARN C#Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1 ZINC000015566267 368697487 /nfs/dbraw/zinc/69/74/87/368697487.db2.gz PJLKVLLODUSBKS-UHFFFAOYSA-N 0 0 274.323 3.330 50 30 CGEARN C=CCn1c(C)nnc1SCc1cccc(F)c1 ZINC000013989920 368673227 /nfs/dbraw/zinc/67/32/27/368673227.db2.gz XMDFKIHOKOTSQF-UHFFFAOYSA-N 0 0 263.341 3.204 50 30 CGEARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000018120936 368738677 /nfs/dbraw/zinc/73/86/77/368738677.db2.gz YLKJFWKCMGEBGT-YCPFAOKUSA-N 0 0 293.326 3.133 50 30 CGEARN CCOc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1 ZINC000018189306 368741885 /nfs/dbraw/zinc/74/18/85/368741885.db2.gz HLBJJVAXZJXIOJ-YDDPGSGASA-N 0 0 297.354 3.344 50 30 CGEARN Cc1ccc(C(=O)ONC(=N)c2ccccc2)cc1Cl ZINC000018251044 368742694 /nfs/dbraw/zinc/74/26/94/368742694.db2.gz FIZNETMMHYPBHU-UHFFFAOYSA-N 0 0 288.734 3.126 50 30 CGEARN COCc1cc(C)nc(NCCc2ccccc2)c1C#N ZINC000019594134 368756176 /nfs/dbraw/zinc/75/61/76/368756176.db2.gz QLFRRVLHBOHXTI-UHFFFAOYSA-N 0 0 281.359 3.063 50 30 CGEARN Cc1ccc(CN(C)C(=O)CCc2ccc(C#N)cc2)o1 ZINC000024613688 368832712 /nfs/dbraw/zinc/83/27/12/368832712.db2.gz JDHAMZOUXNVJLR-UHFFFAOYSA-N 0 0 282.343 3.051 50 30 CGEARN Cc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)cc1 ZINC000028873022 368890615 /nfs/dbraw/zinc/89/06/15/368890615.db2.gz UVFDWMYIBBZMKY-LLVKDONJSA-N 0 0 285.372 3.367 50 30 CGEARN O/N=C(/c1nccn1-c1ccccc1)c1ccccc1 ZINC000032004944 368922469 /nfs/dbraw/zinc/92/24/69/368922469.db2.gz AVRTVXCQEPODGG-OBGWFSINSA-N 0 0 263.300 3.099 50 30 CGEARN CNC(=O)c1ccc(/C=C/C(=O)c2ccccc2C)cc1 ZINC000032760960 368943891 /nfs/dbraw/zinc/94/38/91/368943891.db2.gz RTWMZWVOUDJRKJ-FMIVXFBMSA-N 0 0 279.339 3.251 50 30 CGEARN Cn1cccc1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000036398076 369022565 /nfs/dbraw/zinc/02/25/65/369022565.db2.gz LFOSGOLHYVWZLV-UHFFFAOYSA-N 0 0 267.332 3.079 50 30 CGEARN N#CCCN(Cc1ccccc1)C(=O)c1ccccc1F ZINC000036563501 369023643 /nfs/dbraw/zinc/02/36/43/369023643.db2.gz UROLALUXHKPEMB-UHFFFAOYSA-N 0 0 282.318 3.382 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)Cc1c(F)cccc1Cl ZINC000042296118 369211536 /nfs/dbraw/zinc/21/15/36/369211536.db2.gz TYHYMJSYGBKBSG-JTQLQIEISA-N 0 0 282.746 3.030 50 30 CGEARN CC[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CC[C@@H]1C ZINC000043762282 369257569 /nfs/dbraw/zinc/25/75/69/369257569.db2.gz WBNNCWWAAQFVDQ-JQQGEINESA-N 0 0 294.420 3.085 50 30 CGEARN C[C@@H](C#N)CN(C)Cc1ccc(Cl)c2cccnc12 ZINC000049001418 369381454 /nfs/dbraw/zinc/38/14/54/369381454.db2.gz KPYIOPKZWPPWII-NSHDSACASA-N 0 0 273.767 3.480 50 30 CGEARN Cc1ccc(-c2nc(CN(C)C[C@H](C)C#N)cs2)o1 ZINC000049001453 369381499 /nfs/dbraw/zinc/38/14/99/369381499.db2.gz RMBILKPPHKVTHG-SNVBAGLBSA-N 0 0 275.377 3.303 50 30 CGEARN N#Cc1ccc(CNCc2cn3cc(Cl)ccc3n2)cc1 ZINC000048710953 369368029 /nfs/dbraw/zinc/36/80/29/369368029.db2.gz OURZOAUJSMTKJU-UHFFFAOYSA-N 0 0 296.761 3.149 50 30 CGEARN C=CCOc1cccc(NC(=O)Cc2cccs2)c1 ZINC000048975762 369379293 /nfs/dbraw/zinc/37/92/93/369379293.db2.gz QTEYZBRTLCZQOF-UHFFFAOYSA-N 0 0 273.357 3.494 50 30 CGEARN CC(=O)c1ccccc1NCCOc1ccc(C#N)cc1 ZINC000052774113 369471653 /nfs/dbraw/zinc/47/16/53/369471653.db2.gz XNPICFQRRBPOFB-UHFFFAOYSA-N 0 0 280.327 3.252 50 30 CGEARN CCN(Cc1noc(C2CC2)n1)[C@H](C)c1ccc(C#N)cc1 ZINC000053610287 369487084 /nfs/dbraw/zinc/48/70/84/369487084.db2.gz KSCMVXZYRSKDFA-GFCCVEGCSA-N 0 0 296.374 3.402 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000057435377 369537863 /nfs/dbraw/zinc/53/78/63/369537863.db2.gz AUASGIXYKXSCBT-YCRREMRBSA-N 0 0 295.338 3.377 50 30 CGEARN CCOc1ccccc1NC(=O)Nc1ncc(C#N)s1 ZINC000056908310 369529783 /nfs/dbraw/zinc/52/97/83/369529783.db2.gz JIYWMITUZACJMG-UHFFFAOYSA-N 0 0 288.332 3.057 50 30 CGEARN N#CC1(NC(=O)C[C@@H]2CCc3ccccc32)CCCC1 ZINC000065459675 369677460 /nfs/dbraw/zinc/67/74/60/369677460.db2.gz YGTNHIUSYVFIFL-AWEZNQCLSA-N 0 0 268.360 3.059 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccsc2)ccc1O ZINC000065607226 369684985 /nfs/dbraw/zinc/68/49/85/369684985.db2.gz FHNASQJZMXCYIZ-DUXPYHPUSA-N 0 0 260.314 3.358 50 30 CGEARN Cc1ccc(CC(=O)N(CC#N)c2ccccc2)s1 ZINC000065609171 369685725 /nfs/dbraw/zinc/68/57/25/369685725.db2.gz JADGFCIDQJHXEL-UHFFFAOYSA-N 0 0 270.357 3.156 50 30 CGEARN N#Cc1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1 ZINC000068741242 369748550 /nfs/dbraw/zinc/74/85/50/369748550.db2.gz GRTARDSTFJOCMA-UHFFFAOYSA-N 0 0 292.338 3.064 50 30 CGEARN C[C@@H](CC#N)NC(=O)C(C)(C)c1cccc(C(F)(F)F)c1 ZINC000069563376 369763738 /nfs/dbraw/zinc/76/37/38/369763738.db2.gz GCDYAKKHWOKPKH-JTQLQIEISA-N 0 0 298.308 3.401 50 30 CGEARN CC1(C)CN=C(Nc2ccc(Cl)cc2)SC1=O ZINC000075251464 369899054 /nfs/dbraw/zinc/89/90/54/369899054.db2.gz ICFVYQJKOTUOTM-UHFFFAOYSA-N 0 0 268.769 3.217 50 30 CGEARN CCOc1cccc(C(=O)N[C@H](C)c2cccc(C#N)c2)c1 ZINC000082087343 369999846 /nfs/dbraw/zinc/99/98/46/369999846.db2.gz OAJZMMSZRXEXDT-CYBMUJFWSA-N 0 0 294.354 3.448 50 30 CGEARN COC(=O)c1cccc(-c2ccc(C#N)c(F)c2)c1 ZINC000085210110 370016098 /nfs/dbraw/zinc/01/60/98/370016098.db2.gz UUFWBUAHBPUYBA-UHFFFAOYSA-N 0 0 255.248 3.151 50 30 CGEARN CN(C)c1nc(-c2ccc(C(C)(C)C#N)cc2)ncc1F ZINC000097758069 370252873 /nfs/dbraw/zinc/25/28/73/370252873.db2.gz JXCLTGUHUSREFV-UHFFFAOYSA-N 0 0 284.338 3.150 50 30 CGEARN Cc1ccc(C#N)cc1NC1CCN(C(=O)C(C)(C)C)CC1 ZINC000097084896 370223442 /nfs/dbraw/zinc/22/34/42/370223442.db2.gz NOTKHLYPBBPGIB-UHFFFAOYSA-N 0 0 299.418 3.316 50 30 CGEARN C[C@@H](c1cccnc1)N(C)Cc1cc(C#N)cs1 ZINC000097113709 370227228 /nfs/dbraw/zinc/22/72/28/370227228.db2.gz FSDYHBGDFCJYSS-NSHDSACASA-N 0 0 257.362 3.208 50 30 CGEARN CS[C@@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097144980 370230831 /nfs/dbraw/zinc/23/08/31/370230831.db2.gz CTDIVIARZHHHLS-VXGBXAGGSA-N 0 0 277.349 3.162 50 30 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Cc1ccc(Cl)cc1/N=C/c1c(O)c(C)ncc1CO ZINC000005110693 170067128 /nfs/dbraw/zinc/06/71/28/170067128.db2.gz NKVLUEKKCCGPON-CNHKJKLMSA-N 0 0 290.750 3.300 50 30 CGEARN CCOc1ccc(C(C)=NNC2=NCCCCC2)cc1 ZINC000005718572 170132856 /nfs/dbraw/zinc/13/28/56/170132856.db2.gz SBPMKHZKBQIIOK-QGOAFFKASA-N 0 0 273.380 3.371 50 30 CGEARN C=CCN1C(=S)N=NC1COc1ccc(C(C)C)cc1 ZINC000005902101 170152391 /nfs/dbraw/zinc/15/23/91/170152391.db2.gz FPVRINFDGDVFAQ-UHFFFAOYSA-N 0 0 289.404 3.455 50 30 CGEARN Cc1cccc(C2N=NC(=S)N2N=Cc2ccco2)c1 ZINC000005981749 170165478 /nfs/dbraw/zinc/16/54/78/170165478.db2.gz ZKLNVNFJFOJFNL-OQLLNIDSSA-N 0 0 284.344 3.017 50 30 CGEARN COc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1 ZINC000006008877 170167755 /nfs/dbraw/zinc/16/77/55/170167755.db2.gz APPBXSQDJFVEDQ-ZDUSSCGKSA-N 0 0 291.310 3.062 50 30 CGEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1F)O2 ZINC000006008023 170167765 /nfs/dbraw/zinc/16/77/65/170167765.db2.gz AAUFFZAFEPWCBF-OQLLNIDSSA-N 0 0 298.269 3.229 50 30 CGEARN C[C@H](C#N)Sc1nnc2c(Cl)cc(Cl)cn12 ZINC000006099410 170176329 /nfs/dbraw/zinc/17/63/29/170176329.db2.gz SWNFXJGDRWZEQB-RXMQYKEDSA-N 0 0 273.148 3.040 50 30 CGEARN N#Cc1ccc(COC(=O)c2c[nH]c3ccccc23)cc1 ZINC000006114914 170176592 /nfs/dbraw/zinc/17/65/92/170176592.db2.gz SOTFXAYMSQMEFL-UHFFFAOYSA-N 0 0 276.295 3.397 50 30 CGEARN C=CCn1c(=S)[nH]nc1[C@@H](C)Oc1ccccc1 ZINC000006399229 170198464 /nfs/dbraw/zinc/19/84/64/170198464.db2.gz OHROLIMVKIAXAR-SNVBAGLBSA-N 0 0 261.350 3.267 50 30 CGEARN C=CCNC(=O)Cc1coc2ccc3ccccc3c12 ZINC000006430379 170200296 /nfs/dbraw/zinc/20/02/96/170200296.db2.gz KDUOPVPRDUAWPX-UHFFFAOYSA-N 0 0 265.312 3.431 50 30 CGEARN CCn1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)n1 ZINC000006490334 170206138 /nfs/dbraw/zinc/20/61/38/170206138.db2.gz ZGPBQROVFCUWQZ-VMPITWQZSA-N 0 0 292.285 3.401 50 30 CGEARN CN(C)/C=C(/C(=O)c1ccccc1)c1nc2ccccc2[nH]1 ZINC000006589200 170216853 /nfs/dbraw/zinc/21/68/53/170216853.db2.gz RETANWRARZAUNH-OWBHPGMISA-N 0 0 291.354 3.348 50 30 CGEARN CCCN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C ZINC000006604138 170218405 /nfs/dbraw/zinc/21/84/05/170218405.db2.gz QQPCMWYMJGHQCQ-OAHLLOKOSA-N 0 0 272.348 3.026 50 30 CGEARN CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C#N ZINC000006699527 170228086 /nfs/dbraw/zinc/22/80/86/170228086.db2.gz NRUVTGQHVMITPM-INIZCTEOSA-N 0 0 298.317 3.493 50 30 CGEARN C[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl ZINC000007046583 170263824 /nfs/dbraw/zinc/26/38/24/170263824.db2.gz SPHWTEVDESBSOE-MRVPVSSYSA-N 0 0 290.779 3.437 50 30 CGEARN COc1ccccc1N[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000007042067 170263913 /nfs/dbraw/zinc/26/39/13/170263913.db2.gz SUBNZEYOQDFLQE-GFCCVEGCSA-N 0 0 295.342 3.006 50 30 CGEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(CC(C)C)C1 ZINC000007425196 170284916 /nfs/dbraw/zinc/28/49/16/170284916.db2.gz FSPUDIAVRLKXEX-AWEZNQCLSA-N 0 0 297.402 3.194 50 30 CGEARN N#Cc1ccccc1COC(=O)C1(c2ccccc2)CC1 ZINC000007542821 170290081 /nfs/dbraw/zinc/29/00/81/170290081.db2.gz PWUUOUHAXGNTGV-UHFFFAOYSA-N 0 0 277.323 3.333 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000007743607 170300056 /nfs/dbraw/zinc/30/00/56/170300056.db2.gz HZBLJZNQIGZHMZ-GORDUTHDSA-N 0 0 298.294 3.026 50 30 CGEARN CC(=O)Nc1cccc(C(=O)/C=C/c2cccc(O)c2)c1 ZINC000007744014 170300098 /nfs/dbraw/zinc/30/00/98/170300098.db2.gz BIMZVGGRDQBPPG-CMDGGOBGSA-N 0 0 281.311 3.247 50 30 CGEARN COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 ZINC000007741963 170300150 /nfs/dbraw/zinc/30/01/50/170300150.db2.gz HOYSEOCCEVHZSJ-YCRREMRBSA-N 0 0 284.311 3.306 50 30 CGEARN Cc1cccc(O[C@H](C)C(=O)Nc2sccc2C#N)c1 ZINC000007796768 170303486 /nfs/dbraw/zinc/30/34/86/170303486.db2.gz XRFJCXCBNVLBMJ-LLVKDONJSA-N 0 0 286.356 3.334 50 30 CGEARN O=C(C=CNc1ccnn1C1CCCCC1)C(F)(F)F ZINC000007975057 170311081 /nfs/dbraw/zinc/31/10/81/170311081.db2.gz JRYOHRNXHYVKAQ-SOFGYWHQSA-N 0 0 287.285 3.445 50 30 CGEARN COc1ccc(CNC(=S)NC2CCCC2)cc1 ZINC000008682383 170344984 /nfs/dbraw/zinc/34/49/84/170344984.db2.gz CVXLPSXZPALUPH-UHFFFAOYSA-N 0 0 264.394 3.013 50 30 CGEARN C=C(C)c1nc(C#N)c(NCc2ccc(OC)cc2)o1 ZINC000008915504 170358781 /nfs/dbraw/zinc/35/87/81/170358781.db2.gz VYGTZUQPGQYTSB-UHFFFAOYSA-N 0 0 269.304 3.200 50 30 CGEARN Cc1ccc(C)c(NC(=O)CNc2cccc(C#N)c2)c1 ZINC000009338996 170373374 /nfs/dbraw/zinc/37/33/74/170373374.db2.gz DLHDZFYXHQGWLP-UHFFFAOYSA-N 0 0 279.343 3.226 50 30 CGEARN CC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 ZINC000009926589 170391150 /nfs/dbraw/zinc/39/11/50/170391150.db2.gz DZMPPBXUUGHKDE-UHFFFAOYSA-N 0 0 282.756 3.358 50 30 CGEARN COc1ccc(NC(=S)NCc2ccco2)cc1 ZINC000013482580 170555029 /nfs/dbraw/zinc/55/50/29/170555029.db2.gz YOSRYBIGGFMRDD-UHFFFAOYSA-N 0 0 262.334 3.186 50 30 CGEARN N#Cc1ccc(OC(=O)CCc2ccc(F)cc2)cc1 ZINC000018114542 170743050 /nfs/dbraw/zinc/74/30/50/170743050.db2.gz YLBSZPIXYGCRJY-UHFFFAOYSA-N 0 0 269.275 3.236 50 30 CGEARN C#Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000022408419 171386988 /nfs/dbraw/zinc/38/69/88/171386988.db2.gz CSKYDRBRFKYYIX-UHFFFAOYSA-N 0 0 291.759 3.122 50 30 CGEARN C#Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)CCO3)c1 ZINC000022530853 171390079 /nfs/dbraw/zinc/39/00/79/171390079.db2.gz VQNILFCPHNLGSP-VQHVLOKHSA-N 0 0 289.334 3.255 50 30 CGEARN C#Cc1cccc(NC(=O)c2ccc(F)c(F)c2)c1 ZINC000022530834 171390167 /nfs/dbraw/zinc/39/01/67/171390167.db2.gz LTSZKIAVDYWBMJ-UHFFFAOYSA-N 0 0 257.239 3.198 50 30 CGEARN Cc1nnc(NCc2ccccc2Cl)c(C#N)c1C ZINC000024052701 171430859 /nfs/dbraw/zinc/43/08/59/171430859.db2.gz SHQKAZUCTHAHGR-UHFFFAOYSA-N 0 0 272.739 3.231 50 30 CGEARN Cc1noc(C(C)C)c1C(=O)Nc1ccc(C#N)cc1 ZINC000024770599 171441215 /nfs/dbraw/zinc/44/12/15/171441215.db2.gz YREXBANTKVZYEJ-UHFFFAOYSA-N 0 0 269.304 3.230 50 30 CGEARN Cc1cc([C@@H]2CCCN2c2cccc(F)c2C#N)no1 ZINC000029527309 171602110 /nfs/dbraw/zinc/60/21/10/171602110.db2.gz IBTWCAKCWMCRRR-HNNXBMFYSA-N 0 0 271.295 3.335 50 30 CGEARN O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1 ZINC000032120385 171711726 /nfs/dbraw/zinc/71/17/26/171711726.db2.gz CIFWOGZODTYLBU-WJDWOHSUSA-N 0 0 295.363 3.475 50 30 CGEARN COc1ccccc1C(=O)/C=C1\C(=O)Nc2ccc(F)cc21 ZINC000032646557 171741814 /nfs/dbraw/zinc/74/18/14/171741814.db2.gz LJMMXYNDSCMPJU-LCYFTJDESA-N 0 0 297.285 3.053 50 30 CGEARN Cc1ccc(NC(=O)CNc2oc(C(C)C)nc2C#N)cc1 ZINC000035681802 172353292 /nfs/dbraw/zinc/35/32/92/172353292.db2.gz TXJZKOWPRDWRQD-UHFFFAOYSA-N 0 0 298.346 3.029 50 30 CGEARN N#Cc1ccc(NC(=O)NC2CCCC2)cc1Cl ZINC000040103396 174190387 /nfs/dbraw/zinc/19/03/87/174190387.db2.gz GWAYLVVTCVLQHY-UHFFFAOYSA-N 0 0 263.728 3.276 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1cc(Br)ccc1F ZINC000040357333 174245898 /nfs/dbraw/zinc/24/58/98/174245898.db2.gz ZQOFLPVJJKAWMK-LBPRGKRZSA-N 0 0 299.143 3.010 50 30 CGEARN C#Cc1cccc(NC(=O)N2CCC[C@@H](CC)C2)c1 ZINC000043981767 175133921 /nfs/dbraw/zinc/13/39/21/175133921.db2.gz JGKBDNRYJBDXNK-CQSZACIVSA-N 0 0 256.349 3.322 50 30 CGEARN Cn1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cn1 ZINC000044027441 175138942 /nfs/dbraw/zinc/13/89/42/175138942.db2.gz PEPDNLFNWXGPKI-GORDUTHDSA-N 0 0 264.687 3.109 50 30 CGEARN CCCc1noc([C@H](C)N(C)Cc2ccc(C#N)cc2)n1 ZINC000046530500 175397287 /nfs/dbraw/zinc/39/72/87/175397287.db2.gz RKPUWJSLMGORMQ-LBPRGKRZSA-N 0 0 284.363 3.087 50 30 CGEARN CC[C@H](C)NC(=O)c1ccc(-c2cccc(C#N)c2)o1 ZINC000067834076 175795355 /nfs/dbraw/zinc/79/53/55/175795355.db2.gz KHBAERKERTVLMT-NSHDSACASA-N 0 0 268.316 3.347 50 30 CGEARN C[C@@H](Nc1ncc(C#N)cc1Cl)c1ccccn1 ZINC000068658910 175812830 /nfs/dbraw/zinc/81/28/30/175812830.db2.gz NSZZOOLNAVUOQQ-SECBINFHSA-N 0 0 258.712 3.175 50 30 CGEARN CCN(Cc1nnc(C2CC2)o1)[C@H](C)c1ccc(C#N)cc1 ZINC000071825438 176271663 /nfs/dbraw/zinc/27/16/63/176271663.db2.gz MFYNGGRWVBGYFQ-GFCCVEGCSA-N 0 0 296.374 3.402 50 30 CGEARN C[C@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1 ZINC000071918575 176299652 /nfs/dbraw/zinc/29/96/52/176299652.db2.gz AGUOKWSOEMPAHD-NSHDSACASA-N 0 0 268.341 3.317 50 30 CGEARN CC[C@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(N)=O ZINC000072281432 176358815 /nfs/dbraw/zinc/35/88/15/176358815.db2.gz MJKKCIRUIQVKJZ-INIZCTEOSA-N 0 0 295.342 3.026 50 30 CGEARN C=CCCCNc1ccc(Cl)c(CS(C)(=O)=O)c1 ZINC000077246163 177239144 /nfs/dbraw/zinc/23/91/44/177239144.db2.gz FJTIHBJWDVOSIB-UHFFFAOYSA-N 0 0 287.812 3.263 50 30 CGEARN N=C(NN=Cc1ccccc1)OC/C=C/c1ccccc1 ZINC000005515233 260018505 /nfs/dbraw/zinc/01/85/05/260018505.db2.gz PMNLGKLHMQHPAB-DXGLHLNISA-N 0 0 279.343 3.065 50 30 CGEARN C[C@@H](C#N)NC(=O)c1ccc(C2CCCCC2)cc1 ZINC000068925810 260230186 /nfs/dbraw/zinc/23/01/86/260230186.db2.gz QNBCZKFHZCFGLG-LBPRGKRZSA-N 0 0 256.349 3.376 50 30 CGEARN CC(C)(C)OC(=O)n1c([N+](=O)[O-])cc2cc(C#N)ccc21 ZINC000261493587 275523909 /nfs/dbraw/zinc/52/39/09/275523909.db2.gz FHMDPSCCKMXCIL-UHFFFAOYSA-N 0 0 287.275 3.204 50 30 CGEARN C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H](c2ccccc2)O1 ZINC000071827232 287866763 /nfs/dbraw/zinc/86/67/63/287866763.db2.gz FMAFSUVUNDBYDU-GDBMZVCRSA-N 0 0 298.386 3.059 50 30 CGEARN CCC[C@H]1CCc2c(C#N)c(NC(C)=O)sc2C1 ZINC000013327376 276289333 /nfs/dbraw/zinc/28/93/33/276289333.db2.gz FHSZYRMENRFOKE-JTQLQIEISA-N 0 0 262.378 3.483 50 30 CGEARN CN1c2ccccc2C(C)(C)/C1=C\C=C\N=C(C#N)C#N ZINC000102698386 277217306 /nfs/dbraw/zinc/21/73/06/277217306.db2.gz BVOMRWBPLDTMKS-VIIYFXFJSA-N 0 0 276.343 3.300 50 30 CGEARN Cc1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1[N+](=O)[O-] ZINC000011336129 278779147 /nfs/dbraw/zinc/77/91/47/278779147.db2.gz UVKFPMNNJYWQCA-KPKJPENVSA-N 0 0 295.294 3.431 50 30 CGEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3cccnc3)nc2C#N)C1 ZINC000035672214 278885311 /nfs/dbraw/zinc/88/53/11/278885311.db2.gz FQTPBAMDZUXJRK-VXGBXAGGSA-N 0 0 282.347 3.091 50 30 CGEARN Cc1c(/C=C2\CCc3ccccc3C2=O)cc(C#N)n1C ZINC000096766566 280197369 /nfs/dbraw/zinc/19/73/69/280197369.db2.gz BFJYSNAQSDOJOM-NTEUORMPSA-N 0 0 276.339 3.418 50 30 CGEARN Cc1cc(C)c(C#N)c(S[C@@H]2CCCCC2=O)n1 ZINC000000067624 280381050 /nfs/dbraw/zinc/38/10/50/280381050.db2.gz RLWJKEJLGWWHEU-CYBMUJFWSA-N 0 0 260.362 3.174 50 30 CGEARN Cc1cc(NC(=O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1C ZINC000019163612 280620415 /nfs/dbraw/zinc/62/04/15/280620415.db2.gz XWEUKHXCMKZOQL-UHFFFAOYSA-N 0 0 295.298 3.336 50 30 CGEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000011865211 280671744 /nfs/dbraw/zinc/67/17/44/280671744.db2.gz IBIYWWMZUHRNTD-ZSOIEALJSA-N 0 0 270.259 3.456 50 30 biogenic CGEARN CCc1ccc(/N=C2\c3ccccc3NC2=O)cc1 ZINC000012413234 281390673 /nfs/dbraw/zinc/39/06/73/281390673.db2.gz KLXJWNOQOFPKJY-UHFFFAOYSA-N 0 0 250.301 3.322 50 30 CGEARN Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C ZINC000020404880 293290372 /nfs/dbraw/zinc/29/03/72/293290372.db2.gz INILPAGOLCXMPO-UHFFFAOYSA-N 0 0 257.724 3.473 50 30 aggregator CGEARN N#CC1(C(=O)N2CCCc3ccccc32)CCCC1 ZINC000040468650 294781648 /nfs/dbraw/zinc/78/16/48/294781648.db2.gz UEMCBNVZKSCCJD-UHFFFAOYSA-N 0 0 254.333 3.050 50 30 CGEARN C[C@]12CC[C@H]3[C@H](C=CC4=CC(=O)CC[C@H]43)[C@H]1CC[C@H]2O ZINC000256430182 300874737 /nfs/dbraw/zinc/87/47/37/300874737.db2.gz HFLHHQWDPZNOPI-PNVOZDDCSA-N 0 0 272.388 3.265 50 30 CGEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCCCO1 ZINC000067975408 518690633 /nfs/dbraw/zinc/69/06/33/518690633.db2.gz NTKYJMZMQBDQLU-CQSZACIVSA-N 0 0 263.381 3.069 50 30 CGEARN Cc1ccc2cc(Cn3cnc(C#N)n3)c(Cl)nc2c1C ZINC000014143935 534470910 /nfs/dbraw/zinc/47/09/10/534470910.db2.gz ICNXMNUOCXLMQF-UHFFFAOYSA-N 0 0 297.749 3.017 50 30 CGEARN COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2C)c1 ZINC000049896065 526073898 /nfs/dbraw/zinc/07/38/98/526073898.db2.gz VTILYXCXACEXLW-OAHLLOKOSA-N 0 0 294.354 3.325 50 30 CGEARN N#CCSc1ccccc1C(=O)NCc1ccccc1 ZINC000008394564 526477393 /nfs/dbraw/zinc/47/73/93/526477393.db2.gz CGLBORWCWFDYFL-UHFFFAOYSA-N 0 0 282.368 3.232 50 30 CGEARN C=CC[C@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C ZINC000333206405 527225189 /nfs/dbraw/zinc/22/51/89/527225189.db2.gz OQIWKNIKXLMJAH-CQSZACIVSA-N 0 0 288.395 3.384 50 30 CGEARN CCCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2 ZINC000004075790 527968813 /nfs/dbraw/zinc/96/88/13/527968813.db2.gz VNPNPGZLDLRDMV-VIFPVBQESA-N 0 0 262.378 3.483 50 30 CGEARN CCOc1cc(/C=C\C(=O)c2cccnc2)ccc1O ZINC000096766348 528199874 /nfs/dbraw/zinc/19/98/74/528199874.db2.gz 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ZINC000096404438 392249454 /nfs/dbraw/zinc/24/94/54/392249454.db2.gz LBRHIMGZAYUPSK-XFXZXTDPSA-N 0 0 277.323 3.328 50 30 CGEARN C[C@@H]1c2ccccc2CN1C(=O)Nc1cn(C)nc1C1CC1 ZINC000329634844 392688637 /nfs/dbraw/zinc/68/86/37/392688637.db2.gz UEJCTMDGXWNHJW-LLVKDONJSA-N 0 0 296.374 3.420 50 30 CGEARN N#Cc1cnccc1/C=C/C1=Cc2ccccc2OC1 ZINC000390834615 392927983 /nfs/dbraw/zinc/92/79/83/392927983.db2.gz IHZNPFJQRBTOEF-AATRIKPKSA-N 0 0 260.296 3.442 50 30 CGEARN C=C(C)COC(=O)c1cnn(Cc2ccccc2)c1CC ZINC000195587845 392971677 /nfs/dbraw/zinc/97/16/77/392971677.db2.gz XWNIFPQEPRUQIM-UHFFFAOYSA-N 0 0 284.359 3.227 50 30 CGEARN CCc1ccc(NC(=O)c2ccc(F)c(C#N)c2)c(C#N)c1 ZINC000252507636 393124779 /nfs/dbraw/zinc/12/47/79/393124779.db2.gz WQGWPACWAFNIIZ-UHFFFAOYSA-N 0 0 293.301 3.384 50 30 CGEARN N#CC1(N2CCN(c3ccccc3)CC2)CCCCC1 ZINC000019819993 134710296 /nfs/dbraw/zinc/71/02/96/134710296.db2.gz BWUYUZQUCKJCOO-UHFFFAOYSA-N 0 0 269.392 3.035 50 30 CGEARN CN(Cc1ccoc1)Cc1ccc(C#CC(C)(C)O)s1 ZINC000670473814 543157607 /nfs/dbraw/zinc/15/76/07/543157607.db2.gz FCEOZQOLBDTCKN-UHFFFAOYSA-N 0 0 289.400 3.096 50 30 CGEARN COc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000101643116 397645480 /nfs/dbraw/zinc/64/54/80/397645480.db2.gz MEDJUQWSJUNTEE-SDXDJHTJSA-N 0 0 279.295 3.454 50 30 CGEARN NC(=CC(=O)c1cccs1)C(Cl)(Cl)Cl ZINC000103670324 397649277 /nfs/dbraw/zinc/64/92/77/397649277.db2.gz LYQZFEMPHWRCOI-QPJJXVBHSA-N 0 0 270.568 3.144 50 30 CGEARN C=CCc1cc(C)ccc1OCCN1C[C@@H](C)O[C@H](C)C1 ZINC000020167186 397605064 /nfs/dbraw/zinc/60/50/64/397605064.db2.gz QBTSNIZNZWJRRO-HZPDHXFCSA-N 0 0 289.419 3.212 50 30 CGEARN Cc1ccc(C)c(C(=O)C=CNc2ccccc2C(N)=O)c1 ZINC000044844438 397620474 /nfs/dbraw/zinc/62/04/74/397620474.db2.gz CKOFIROATSFGPX-MDZDMXLPSA-N 0 0 294.354 3.211 50 30 CGEARN CSc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1 ZINC000047380300 397632549 /nfs/dbraw/zinc/63/25/49/397632549.db2.gz MVXBSSZDIBNLAF-RMKNXTFCSA-N 0 0 272.373 3.347 50 30 CGEARN C[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 ZINC000017949007 287164199 /nfs/dbraw/zinc/16/41/99/287164199.db2.gz QDWKJWZJSSEORS-WUZAAORPSA-N 0 0 260.293 3.115 50 30 CGEARN CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000002026381 169769309 /nfs/dbraw/zinc/76/93/09/169769309.db2.gz KHLLRRBKOWVOOI-UHFFFAOYSA-N 0 0 281.311 3.219 50 30 CGEARN CCCOc1cc(CC#N)c(OCCC)cc1CC#N ZINC000002179653 169780100 /nfs/dbraw/zinc/78/01/00/169780100.db2.gz CSNLGCKQQOMOSK-UHFFFAOYSA-N 0 0 272.348 3.396 50 30 CGEARN N#Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002875983 169839973 /nfs/dbraw/zinc/83/99/73/169839973.db2.gz SBXVKDMNGGSFJX-UHFFFAOYSA-N 0 0 254.245 3.045 50 30 CGEARN C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1 ZINC000003041163 169850912 /nfs/dbraw/zinc/85/09/12/169850912.db2.gz ONIXBDRIXFCFEY-UHFFFAOYSA-N 0 0 280.253 3.155 50 30 CGEARN CCCN(C(=O)CC#N)C(=O)Nc1ccc(Cl)cc1 ZINC000003127663 169858804 /nfs/dbraw/zinc/85/88/04/169858804.db2.gz YZLWLOPOWBKYLY-UHFFFAOYSA-N 0 0 279.727 3.024 50 30 CGEARN Cc1ccccc1Nc1nnc(SCC#N)s1 ZINC000003564833 169897721 /nfs/dbraw/zinc/89/77/21/169897721.db2.gz CHUNCCMLZOZICC-UHFFFAOYSA-N 0 0 262.363 3.206 50 30 CGEARN O=[N+]([O-])c1ccc(ON=C2CCCCC2)c([N+](=O)[O-])c1 ZINC000004301118 169955595 /nfs/dbraw/zinc/95/55/95/169955595.db2.gz WKZWLACQLLJCSQ-UHFFFAOYSA-N 0 0 279.252 3.202 50 30 CGEARN O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004403972 169965677 /nfs/dbraw/zinc/96/56/77/169965677.db2.gz QLXBMZAOTHBHSM-IZZDOVSWSA-N 0 0 253.257 3.491 50 30 biogenic CGEARN C=CCN(C)C1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1 ZINC000004813608 170022130 /nfs/dbraw/zinc/02/21/30/170022130.db2.gz XKXMGQBSCIPLIA-FMIVXFBMSA-N 0 0 292.791 3.428 50 30 CGEARN COc1cc(C#N)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000004826393 170024711 /nfs/dbraw/zinc/02/47/11/170024711.db2.gz IDCXTZBDFYIBKB-UHFFFAOYSA-N 0 0 284.271 3.054 50 30 CGEARN C=CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000004841487 170027720 /nfs/dbraw/zinc/02/77/20/170027720.db2.gz GXGHMQMKHVZKHA-UHFFFAOYSA-N 0 0 285.318 3.321 50 30 CGEARN Cc1cccc(NC(=O)c2ccc(C#N)cc2F)c1 ZINC000004855678 170030886 /nfs/dbraw/zinc/03/08/86/170030886.db2.gz YBDABCSLOLBOKW-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN C=CCn1c(SCC)nc2c3ccccc3[nH]c2c1=O ZINC000005106729 170066719 /nfs/dbraw/zinc/06/67/19/170066719.db2.gz BDHIZXZQAVZRMB-UHFFFAOYSA-N 0 0 285.372 3.176 50 30 CGEARN Cc1ccsc1C(=O)OCc1cccc(C#N)c1 ZINC000005110279 170066861 /nfs/dbraw/zinc/06/68/61/170066861.db2.gz OLFJHNNDCDYCJV-UHFFFAOYSA-N 0 0 257.314 3.285 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000005128596 170069213 /nfs/dbraw/zinc/06/92/13/170069213.db2.gz VMJHBOUABWMAMF-LREOWRDNSA-N 0 0 284.286 3.493 50 30 CGEARN CCn1cc(NC(=O)N(C)CCC#N)c2ccccc21 ZINC000005265967 170081178 /nfs/dbraw/zinc/08/11/78/170081178.db2.gz HGNIGEXRBKGFBU-UHFFFAOYSA-N 0 0 270.336 3.039 50 30 CGEARN C/C(=N\O)C(C)(C)N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000005363800 170089720 /nfs/dbraw/zinc/08/97/20/170089720.db2.gz PYYIPSVPGISTKX-OVCLIPMQSA-N 0 0 285.731 3.192 50 30 CGEARN Fc1ccc(C2N=NC(=S)N2N=Cc2ccccc2)cc1 ZINC000005998837 170166344 /nfs/dbraw/zinc/16/63/44/170166344.db2.gz BOBWVDHJBGAVOY-LICLKQGHSA-N 0 0 298.346 3.255 50 30 CGEARN S=C(NCc1ccccc1)NN=C1CCCCCC1 ZINC000006299030 170189568 /nfs/dbraw/zinc/18/95/68/170189568.db2.gz ZWJRQTRUKXUECQ-UHFFFAOYSA-N 0 0 275.421 3.361 50 30 CGEARN Cc1ccc(F)c(NC(=O)COc2ccc(C#N)cc2)c1 ZINC000006308531 170189828 /nfs/dbraw/zinc/18/98/28/170189828.db2.gz NANKUCYALIWSBK-UHFFFAOYSA-N 0 0 284.290 3.023 50 30 CGEARN Cc1cccc(C)c1NC(=O)c1cccc(C#N)c1 ZINC000006328662 170192017 /nfs/dbraw/zinc/19/20/17/170192017.db2.gz SOWVHVCWOIZVDQ-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN C=CCNc1nc(-c2ccc(O)c(OC)c2)cs1 ZINC000006380993 170196848 /nfs/dbraw/zinc/19/68/48/170196848.db2.gz AHRRKPJYLFIEDR-UHFFFAOYSA-N 0 0 262.334 3.122 50 30 CGEARN CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000006396094 170198078 /nfs/dbraw/zinc/19/80/78/170198078.db2.gz MTVBOIXLVZSREL-WEVVVXLNSA-N 0 0 295.338 3.377 50 30 CGEARN CCn1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1 ZINC000006490234 170206164 /nfs/dbraw/zinc/20/61/64/170206164.db2.gz OKXXCBRULLIOHC-RMKNXTFCSA-N 0 0 285.303 3.016 50 30 CGEARN C[C@H](Sc1ccccn1)C(=O)Nc1ccccc1C#N ZINC000006702023 170229655 /nfs/dbraw/zinc/22/96/55/170229655.db2.gz HTDCIFYZQROVSJ-NSHDSACASA-N 0 0 283.356 3.073 50 30 CGEARN C=CCSc1nnc(NC(=O)CCCCC)s1 ZINC000006705285 170230591 /nfs/dbraw/zinc/23/05/91/170230591.db2.gz BSLDNCBYCVNYES-UHFFFAOYSA-N 0 0 271.411 3.335 50 30 CGEARN C=CCn1c(C)nnc1SCc1ccccc1F ZINC000006726595 170233172 /nfs/dbraw/zinc/23/31/72/170233172.db2.gz BBLACCFSIUXLTH-UHFFFAOYSA-N 0 0 263.341 3.204 50 30 CGEARN Cc1cccc(CC(=O)Nc2ccccc2C#N)c1 ZINC000006727122 170233830 /nfs/dbraw/zinc/23/38/30/170233830.db2.gz TWVKIQVHKQUKPD-UHFFFAOYSA-N 0 0 250.301 3.048 50 30 CGEARN N#Cc1ccsc1NC(=O)Cc1ccc2c(c1)CCC2 ZINC000006882363 170252023 /nfs/dbraw/zinc/25/20/23/170252023.db2.gz JNDAWHZWELQCHU-UHFFFAOYSA-N 0 0 282.368 3.290 50 30 CGEARN C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000007037690 170263428 /nfs/dbraw/zinc/26/34/28/170263428.db2.gz PQUYEDXLQBKMFX-ZDUSSCGKSA-N 0 0 264.328 3.391 50 30 CGEARN Cc1nnc(SCc2ccccc2C#N)n1C1CC1 ZINC000007533619 170289846 /nfs/dbraw/zinc/28/98/46/170289846.db2.gz FJIHJYPYZOYGSI-UHFFFAOYSA-N 0 0 270.361 3.085 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 ZINC000007586615 170291421 /nfs/dbraw/zinc/29/14/21/170291421.db2.gz PHZHAWBIKMOCHZ-IZZDOVSWSA-N 0 0 267.328 3.354 50 30 CGEARN Cc1nc(-c2ccccc2)sc1C(=O)O[C@H](C)C#N ZINC000007618914 170294617 /nfs/dbraw/zinc/29/46/17/170294617.db2.gz HBTXPWIWDPUXBM-SECBINFHSA-N 0 0 272.329 3.187 50 30 CGEARN C#CC(CC)(CC)NC(=O)COc1ccc(Cl)cc1 ZINC000008187979 170323432 /nfs/dbraw/zinc/32/34/32/170323432.db2.gz DIARCYZORATVTG-UHFFFAOYSA-N 0 0 279.767 3.027 50 30 CGEARN CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O ZINC000009421002 170376279 /nfs/dbraw/zinc/37/62/79/170376279.db2.gz GGTPJHFPCFDZRS-PXNMLYILSA-N 0 0 298.294 3.172 50 30 CGEARN CCCCN1C(=O)C(C)=C(C)[C@@H]1Nc1ccc(C#N)cc1 ZINC000009435014 170376756 /nfs/dbraw/zinc/37/67/56/170376756.db2.gz MKCSWIMJJOTJGJ-MRXNPFEDSA-N 0 0 283.375 3.275 50 30 CGEARN CC(C)(O)C#C/C=C(\Sc1ccccc1)C(C)(C)O ZINC000013370686 170547064 /nfs/dbraw/zinc/54/70/64/170547064.db2.gz YXGQQPDKZQJSGP-KAMYIIQDSA-N 0 0 276.401 3.208 50 30 CGEARN COc1ccc(NC(=S)NC2CCCCC2)cn1 ZINC000013684887 170578104 /nfs/dbraw/zinc/57/81/04/170578104.db2.gz AYHUXWXUUMFGTR-UHFFFAOYSA-N 0 0 265.382 3.121 50 30 CGEARN CCCCC[C@@H]1C/C(=N/O)C=C(C)[C@@H]1C(=O)OC ZINC000014543821 170636478 /nfs/dbraw/zinc/63/64/78/170636478.db2.gz XZYFNMUHJRGSML-BMYGGKDSSA-N 0 0 253.342 3.152 50 30 CGEARN C/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1 ZINC000016137150 170688353 /nfs/dbraw/zinc/68/83/53/170688353.db2.gz BVDRAXGQEFWCBU-GZTJUZNOSA-N 0 0 275.421 3.292 50 30 CGEARN CN(C(=O)Oc1ccc(C#N)cc1)c1ccccc1 ZINC000016293201 170692596 /nfs/dbraw/zinc/69/25/96/170692596.db2.gz LSJIAJMDHTUKAI-UHFFFAOYSA-N 0 0 252.273 3.193 50 30 CGEARN COC1(C(N)=CC(=O)c2ccccc2)CCCCC1 ZINC000018059386 170741553 /nfs/dbraw/zinc/74/15/53/170741553.db2.gz ZOBLEOKYOFGFCT-QINSGFPZSA-N 0 0 259.349 3.061 50 30 CGEARN N#Cc1ccc(F)c(CN2CCc3sccc3C2)c1 ZINC000019425692 170794721 /nfs/dbraw/zinc/79/47/21/170794721.db2.gz LPXSNKDQYTZSLF-UHFFFAOYSA-N 0 0 272.348 3.317 50 30 CGEARN CN(Cc1cccc(C#N)c1)c1nc2ccccc2o1 ZINC000030522456 171617678 /nfs/dbraw/zinc/61/76/78/171617678.db2.gz BMUYGGCAYPUKOJ-UHFFFAOYSA-N 0 0 263.300 3.336 50 30 CGEARN O=[N+]([O-])c1ccc(N=NCc2cccs2)c([N+](=O)[O-])c1 ZINC000031624057 171641260 /nfs/dbraw/zinc/64/12/60/171641260.db2.gz XAPINJVZOQDYJF-GHXNOFRVSA-N 0 0 292.276 3.011 50 30 CGEARN Brc1cccc(CN=Nc2nccs2)c1 ZINC000032653937 171742866 /nfs/dbraw/zinc/74/28/66/171742866.db2.gz ZJMCTGLRGQYPLG-QPEQYQDCSA-N 0 0 282.166 3.352 50 30 CGEARN COc1ccc([C@H](C)Nc2ccc(C#N)cn2)cc1F ZINC000040024873 174183854 /nfs/dbraw/zinc/18/38/54/174183854.db2.gz SJPMLQAGBQCVNX-JTQLQIEISA-N 0 0 271.295 3.274 50 30 CGEARN N#Cc1ccccc1CNc1ccccc1N1CCCC1=O ZINC000040474022 174282116 /nfs/dbraw/zinc/28/21/16/174282116.db2.gz CUTNIHXMCWKSLS-UHFFFAOYSA-N 0 0 291.354 3.297 50 30 CGEARN CC[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 ZINC000058265731 175614941 /nfs/dbraw/zinc/61/49/41/175614941.db2.gz RGNKSXFQUUKBNS-LBPRGKRZSA-N 0 0 270.361 3.174 50 30 CGEARN C[C@H](Nc1ccc(C#N)cn1)c1ccc2c(c1)OCCCO2 ZINC000071824628 176271188 /nfs/dbraw/zinc/27/11/88/176271188.db2.gz OUJDFHFOLFVZBS-LBPRGKRZSA-N 0 0 295.342 3.288 50 30 CGEARN N#CC1(C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)CCCC1 ZINC000076918513 177132857 /nfs/dbraw/zinc/13/28/57/177132857.db2.gz NJFMZADGLHYSMX-KBPBESRZSA-N 0 0 288.778 3.396 50 30 CGEARN Cc1ccc(-c2nc(C(=O)N(C)[C@@H](C)CC#N)cs2)o1 ZINC000078421372 177340295 /nfs/dbraw/zinc/34/02/95/177340295.db2.gz HGCCSBWYEOCYEB-VIFPVBQESA-N 0 0 289.360 3.086 50 30 CGEARN Cc1nn(C(C)C)c(C)c1Nc1ncccc1C#N ZINC000048566372 416454517 /nfs/dbraw/zinc/45/45/17/416454517.db2.gz SVUVAMMZOVDBFU-UHFFFAOYSA-N 0 0 255.325 3.091 50 30 CGEARN C[C@@H](CCc1ccccc1)Sc1ncc(C#N)c(N)n1 ZINC000048628359 416456348 /nfs/dbraw/zinc/45/63/48/416456348.db2.gz URXHVXLZVBBOAW-NSHDSACASA-N 0 0 284.388 3.044 50 30 CGEARN N#Cc1cc(OC(F)(F)F)cc(C(F)(F)F)c1 ZINC000263623205 416524084 /nfs/dbraw/zinc/52/40/84/416524084.db2.gz FPZVOODREDCGCZ-UHFFFAOYSA-N 0 0 255.117 3.476 50 30 CGEARN N#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000002623114 260009844 /nfs/dbraw/zinc/00/98/44/260009844.db2.gz LXZPKJXKIRDUAX-UHFFFAOYSA-N 0 0 265.228 3.130 50 30 CGEARN COc1ccc(/C=C2/COc3ccccc3C2=O)cc1 ZINC000031597743 277867924 /nfs/dbraw/zinc/86/79/24/277867924.db2.gz QTMKMLMMSDDCIP-RAXLEYEMSA-N 0 0 266.296 3.354 50 30 CGEARN COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000005192279 277970381 /nfs/dbraw/zinc/97/03/81/277970381.db2.gz IFFNMGIBBSXWAX-JYRVWZFOSA-N 0 0 258.298 3.373 50 30 CGEARN CC(C)c1nc2c(n1C)CCN(c1cccc(F)c1C#N)C2 ZINC000071880170 278076115 /nfs/dbraw/zinc/07/61/15/278076115.db2.gz HMRNWYNMFVZZTR-UHFFFAOYSA-N 0 0 298.365 3.117 50 30 CGEARN N#CCc1nc2cc(C(F)(F)F)c(C#N)cc2s1 ZINC000040566688 279482089 /nfs/dbraw/zinc/48/20/89/279482089.db2.gz HSNGORAZRBIXAL-UHFFFAOYSA-N 0 0 267.235 3.253 50 30 CGEARN N#Cc1cc(Br)ccc1N1CCCCC1 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COc1ccc(/C=C2/Cc3c(cccc3F)C2=O)cc1O ZINC000079119739 345632189 /nfs/dbraw/zinc/63/21/89/345632189.db2.gz HZHSABOFFIKWKE-XFFZJAGNSA-N 0 0 284.286 3.362 50 30 CGEARN CC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1Cl ZINC000097096181 345907092 /nfs/dbraw/zinc/90/70/92/345907092.db2.gz KAXMWLWDFVJDOG-SNVBAGLBSA-N 0 0 276.727 3.025 50 30 CGEARN N#Cc1ccc(CNc2ncnc3cccc(F)c32)c(F)c1 ZINC000170625661 346196196 /nfs/dbraw/zinc/19/61/96/346196196.db2.gz SHWXRNBVNDYQHA-UHFFFAOYSA-N 0 0 296.280 3.392 50 30 CGEARN CCOc1ccc(C(=O)C=CNc2cc(C)on2)cc1 ZINC000210951883 346285422 /nfs/dbraw/zinc/28/54/22/346285422.db2.gz HTHIDETXGCIGMU-HJWRWDBZSA-N 0 0 272.304 3.190 50 30 CGEARN C=CC[C@H](CC)NC(=O)N[C@@H](C)c1cccc(C#N)c1 ZINC000252482012 346391655 /nfs/dbraw/zinc/39/16/55/346391655.db2.gz CWRSFMQCXMDAEP-WFASDCNBSA-N 0 0 271.364 3.273 50 30 CGEARN CC(C)[C@H](C)N(C(=O)NCc1cccc(C#N)c1)C1CC1 ZINC000086364096 179278031 /nfs/dbraw/zinc/27/80/31/179278031.db2.gz VKJGWZKLUCKIEJ-ZDUSSCGKSA-N 0 0 285.391 3.277 50 30 CGEARN C=CCCC(=O)NC[C@@H](OC)c1cc2ccccc2o1 ZINC000618256153 349063859 /nfs/dbraw/zinc/06/38/59/349063859.db2.gz OIEJXHMSYUUECQ-OAHLLOKOSA-N 0 0 273.332 3.203 50 30 CGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)Oc1ccccc1 ZINC000620316564 349356291 /nfs/dbraw/zinc/35/62/91/349356291.db2.gz DCQQPRJNTWYWBD-KFWWJZLASA-N 0 0 271.360 3.164 50 30 CGEARN Cc1cc(Br)cc(C(=O)N(CC#N)C(C)C)c1 ZINC000124255725 187128978 /nfs/dbraw/zinc/12/89/78/187128978.db2.gz YJMXRUQKNPCYSM-UHFFFAOYSA-N 0 0 295.180 3.132 50 30 CGEARN N#Cc1cccc(CNc2ncnc3cc(F)c(F)cc32)c1 ZINC000170641113 188680345 /nfs/dbraw/zinc/68/03/45/188680345.db2.gz SYSGKLGTMILTHC-UHFFFAOYSA-N 0 0 296.280 3.392 50 30 CGEARN N#Cc1c(N)nc(-c2ccccn2)cc1-c1cccs1 ZINC000020478636 283077914 /nfs/dbraw/zinc/07/79/14/283077914.db2.gz FFEJFANQEWTRBW-UHFFFAOYSA-N 0 0 278.340 3.326 50 30 CGEARN C#CCCCCC(=O)N(C)c1cccc2ncccc21 ZINC000121583969 370875128 /nfs/dbraw/zinc/87/51/28/370875128.db2.gz KKOZHUXUTOBGLG-UHFFFAOYSA-N 0 0 266.344 3.391 50 30 CGEARN CCC1(CC)C(=O)C(C)(C)C(=O)O[C@H]1C#Cc1ccccc1 ZINC000000032883 368273570 /nfs/dbraw/zinc/27/35/70/368273570.db2.gz ACYJHSKFIFZBFZ-HNNXBMFYSA-N 0 0 298.382 3.365 50 30 CGEARN C=CCn1cnc2sc(-c3ccccc3)cc2c1=O ZINC000000160617 368305825 /nfs/dbraw/zinc/30/58/25/368305825.db2.gz GHYCJXACPSICEX-UHFFFAOYSA-N 0 0 268.341 3.311 50 30 CGEARN CCCC(=O)O/N=C(\c1ccccc1)c1ccncc1 ZINC000000174463 368309488 /nfs/dbraw/zinc/30/94/88/368309488.db2.gz WSFAFONVIRLAJO-FBMGVBCBSA-N 0 0 268.316 3.177 50 30 CGEARN NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000000297549 368336122 /nfs/dbraw/zinc/33/61/22/368336122.db2.gz LZSTUHLVQSBCKL-RGVLZGJSSA-N 0 0 290.322 3.395 50 30 CGEARN Cc1cc(C(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-] ZINC000000303963 368337401 /nfs/dbraw/zinc/33/74/01/368337401.db2.gz RUVGIYHLGMPXEC-UHFFFAOYSA-N 0 0 281.271 3.027 50 30 CGEARN CCCC(C)N=Nc1nnc2c3ccccc3[nH]c2n1 ZINC000000335878 368342864 /nfs/dbraw/zinc/34/28/64/368342864.db2.gz XZSSSRITODDULY-RQZCQDPDSA-N 0 0 268.324 3.094 50 30 CGEARN O=[N+]([O-])c1cccc(/C=N/C[C@@H]2OCCc3ccccc32)c1 ZINC000000341186 368343529 /nfs/dbraw/zinc/34/35/29/368343529.db2.gz MWXUSBCXCMJOJS-SZLZGVTBSA-N 0 0 296.326 3.328 50 30 CGEARN N#Cc1ccccc1NC(=O)c1ccc(Br)o1 ZINC000000358422 368346650 /nfs/dbraw/zinc/34/66/50/368346650.db2.gz OIABLLVMPQNACV-UHFFFAOYSA-N 0 0 291.104 3.166 50 30 CGEARN C=C(C)C(=O)Nc1nnc(C2CCCCC2)s1 ZINC000000370116 368350806 /nfs/dbraw/zinc/35/08/06/368350806.db2.gz SMDHFGCNLWPULC-UHFFFAOYSA-N 0 0 251.355 3.100 50 30 CGEARN C=CC[C@](O)(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000000384498 368354537 /nfs/dbraw/zinc/35/45/37/368354537.db2.gz YXQNOLMZKFTNIV-IRXDYDNUSA-N 0 0 254.329 3.184 50 30 CGEARN Cc1ccc(NC(=O)[C@H](C#N)Cc2cccs2)cc1 ZINC000000420081 368362715 /nfs/dbraw/zinc/36/27/15/368362715.db2.gz YEAOUKAJTQGYCO-LBPRGKRZSA-N 0 0 270.357 3.378 50 30 CGEARN CCOc1ccc2nc(SCC(C)=O)c(C#N)cc2c1 ZINC000000422069 368362754 /nfs/dbraw/zinc/36/27/54/368362754.db2.gz HBCHNAQNRXIVSY-UHFFFAOYSA-N 0 0 286.356 3.186 50 30 CGEARN COc1ccccc1/C=N/c1ccc2c(c1)ncn2C ZINC000000499548 368379889 /nfs/dbraw/zinc/37/98/89/368379889.db2.gz NBDJVWOREXRMMA-LICLKQGHSA-N 0 0 265.316 3.333 50 30 CGEARN Cc1snc(SCC(=O)c2ccccc2)c1C#N ZINC000001387410 368408673 /nfs/dbraw/zinc/40/86/73/368408673.db2.gz CJXNBQIQLIPXMY-UHFFFAOYSA-N 0 0 274.370 3.298 50 30 CGEARN Cc1cc(C)c(NC(=O)CSCC#N)c(Cl)c1 ZINC000001910741 368441601 /nfs/dbraw/zinc/44/16/01/368441601.db2.gz OEWBHRYZQKWGSA-UHFFFAOYSA-N 0 0 268.769 3.152 50 30 CGEARN CCOC(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000002245386 368450555 /nfs/dbraw/zinc/45/05/55/368450555.db2.gz NRXNJYFEBJWFCD-UHFFFAOYSA-N 0 0 251.285 3.402 50 30 CGEARN C[N+](C)(C)CCCCCCCCCCC(=O)/C=N/[O-] ZINC000002221052 368450574 /nfs/dbraw/zinc/45/05/74/368450574.db2.gz YBZXMBANRNNLBI-UHFFFAOYSA-O 0 0 271.425 3.233 50 30 CGEARN N#Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1 ZINC000002626807 368469242 /nfs/dbraw/zinc/46/92/42/368469242.db2.gz FOABDGKFSKGPAI-UHFFFAOYSA-N 0 0 277.279 3.244 50 30 CGEARN CCCCCCC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O 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CCc1ccc(C(=O)Cc2nc3ccccc3oc2=O)cc1 ZINC000334162594 374652790 /nfs/dbraw/zinc/65/27/90/374652790.db2.gz BOXALMCAQLZCLN-RVDMUPIBSA-N 0 0 293.322 3.347 50 30 CGEARN CN(C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1)C1(C#N)CCC1 ZINC000095393083 541991139 /nfs/dbraw/zinc/99/11/39/541991139.db2.gz FESXRCUUTSFNGF-KBPBESRZSA-N 0 0 288.778 3.348 50 30 CGEARN C#CCN(C(=O)c1cc(F)c(C)cc1F)c1nccs1 ZINC000098019218 541996414 /nfs/dbraw/zinc/99/64/14/541996414.db2.gz VQYUAOGRMRWGDY-UHFFFAOYSA-N 0 0 292.310 3.010 50 30 CGEARN N#CCCCN(Cc1c(F)cccc1F)C1CC1 ZINC000192297191 375728062 /nfs/dbraw/zinc/72/80/62/375728062.db2.gz RPQADPJKNNFLMB-UHFFFAOYSA-N 0 0 250.292 3.233 50 30 CGEARN C=CCn1c(=N)sc2cc(Br)ccc21 ZINC000217429994 376173981 /nfs/dbraw/zinc/17/39/81/376173981.db2.gz AFNWEIPXGQXNKF-UHFFFAOYSA-N 0 0 269.167 3.131 50 30 CGEARN O=C1c2ncccc2CC/C1=C\c1cccc2c1OCO2 ZINC000225792749 376327057 /nfs/dbraw/zinc/32/70/57/376327057.db2.gz FFHDZHBBUMIYTQ-FMIVXFBMSA-N 0 0 279.295 3.023 50 30 CGEARN CCOC(=O)Cc1csc(N=NC[C@H]2CC=CCC2)n1 ZINC000252477562 377625255 /nfs/dbraw/zinc/62/52/55/377625255.db2.gz QUIXDZPIYWEBIU-NSHDSACASA-N 0 0 293.392 3.003 50 30 CGEARN CO[C@@H](C)c1nsc(N[C@H](CC#N)c2ccccc2)n1 ZINC000252484107 377627366 /nfs/dbraw/zinc/62/73/66/377627366.db2.gz FOWJDKSMDHBMHK-CMPLNLGQSA-N 0 0 288.376 3.312 50 30 CGEARN CSC(=NC#N)SCc1ccc([N+](=O)[O-])cc1 ZINC000252635531 377645024 /nfs/dbraw/zinc/64/50/24/377645024.db2.gz WXXKAPBGIGUELZ-UHFFFAOYSA-N 0 0 267.335 3.028 50 30 CGEARN Cc1sc2nc(C)n(N=Cc3ccccc3)c(=O)c2c1C ZINC000252630649 377645502 /nfs/dbraw/zinc/64/55/02/377645502.db2.gz VCBANENQENLRKW-UHFFFAOYSA-N 0 0 297.383 3.265 50 30 CGEARN C(=NNC1=Nc2cccc3cccc1c23)c1ccccn1 ZINC000252678310 377650320 /nfs/dbraw/zinc/65/03/20/377650320.db2.gz DNFFPBKFHTVMKK-UHFFFAOYSA-N 0 0 272.311 3.441 50 30 CGEARN C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccncc1F ZINC000253398613 377689707 /nfs/dbraw/zinc/68/97/07/377689707.db2.gz XUMNPYFDSWMTNW-SECBINFHSA-N 0 0 286.266 3.174 50 30 CGEARN CCCCC[C@@H]1CC(=NO)C=C(C)[C@H]1C(=O)OC ZINC000254809146 377713904 /nfs/dbraw/zinc/71/39/04/377713904.db2.gz XZYFNMUHJRGSML-DGCLKSJQSA-N 0 0 253.342 3.152 50 30 CGEARN CCOc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000254331458 377706056 /nfs/dbraw/zinc/70/60/56/377706056.db2.gz ZBEAKSDKRGYEBE-UHFFFAOYSA-N 0 0 280.331 3.408 50 30 CGEARN COc1ccc(Br)cc1C=NNC(C)(C)C ZINC000254305314 377706088 /nfs/dbraw/zinc/70/60/88/377706088.db2.gz GHCSPHJCMWBNFY-UHFFFAOYSA-N 0 0 285.185 3.180 50 30 CGEARN Cc1cccc(O)c1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000000059996 169521908 /nfs/dbraw/zinc/52/19/08/169521908.db2.gz XTEBVHJWOWVYNU-OQLLNIDSSA-N 0 0 256.261 3.359 50 30 CGEARN O=C1/C(=C/c2cccc3ccccc23)N2CCC1CC2 ZINC000039323244 296312351 /nfs/dbraw/zinc/31/23/51/296312351.db2.gz AJHSKARRJJFMLZ-ATVHPVEESA-N 0 0 263.340 3.475 50 30 CGEARN COc1ccc(C(=O)C(C#N)=NNc2ccc(F)cc2)cc1 ZINC000000139020 169550942 /nfs/dbraw/zinc/55/09/42/169550942.db2.gz PJIJZBYLUKDMRE-HMMYKYKNSA-N 0 0 297.289 3.009 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000000186053 169567890 /nfs/dbraw/zinc/56/78/90/169567890.db2.gz CLQZXISHQQFAHW-HUUCEWRRSA-N 0 0 262.312 3.300 50 30 CGEARN COc1ccccc1[C@]1(CC#N)CCOC(C)(C)C1 ZINC000000206904 169574588 /nfs/dbraw/zinc/57/45/88/169574588.db2.gz GLKRVVXLZRLQJC-MRXNPFEDSA-N 0 0 259.349 3.436 50 30 CGEARN COc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)cc1 ZINC000000288497 169598070 /nfs/dbraw/zinc/59/80/70/169598070.db2.gz CIZRMYQWWMLRNX-GZTJUZNOSA-N 0 0 299.399 3.324 50 30 CGEARN N#Cc1nc(-c2ccco2)oc1NCc1ccccc1 ZINC000000352184 169615017 /nfs/dbraw/zinc/61/50/17/169615017.db2.gz XANRHXRENQUCFM-UHFFFAOYSA-N 0 0 265.272 3.418 50 30 CGEARN C[C@H](NC(=O)C(C)(C)C#N)c1ccc(-c2ccncc2)cc1 ZINC000074296727 184580040 /nfs/dbraw/zinc/58/00/40/184580040.db2.gz KWOZITKSGQRKSI-ZDUSSCGKSA-N 0 0 293.370 3.476 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1ccc(F)cc1 ZINC000000481217 285024866 /nfs/dbraw/zinc/02/48/66/285024866.db2.gz OARINDURVVFBCQ-FMIVXFBMSA-N 0 0 254.260 3.484 50 30 CGEARN O=C1c2ccccc2C/C1=C/c1ccc2c(c1)OCCO2 ZINC000003506306 285023350 /nfs/dbraw/zinc/02/33/50/285023350.db2.gz GUYRJKQVWJZWOC-ZROIWOOFSA-N 0 0 278.307 3.280 50 30 CGEARN CC[C@](C)(CC(=O)N(C)CCC#N)c1ccccc1 ZINC000002265827 288388305 /nfs/dbraw/zinc/38/83/05/288388305.db2.gz HYFBONYIXYAAIH-MRXNPFEDSA-N 0 0 258.365 3.116 50 30 CGEARN CCCCCCC[C@@H]1C[C@H](CSc2nc[nH]n2)OC1=O ZINC000002484366 260009464 /nfs/dbraw/zinc/00/94/64/260009464.db2.gz CKJSNISMHJMZGU-VXGBXAGGSA-N 0 0 297.424 3.189 50 30 CGEARN CC(C)CCOc1nc2c(cc1C#N)COC(C)(C)C2 ZINC000032124105 256797706 /nfs/dbraw/zinc/79/77/06/256797706.db2.gz LEDFHSFXRCSSSF-UHFFFAOYSA-N 0 0 274.364 3.229 50 30 biogenic CGEARN CC(C)n1cc(C(=O)/C=C\c2cccc(C#N)c2)cn1 ZINC000096313981 256773415 /nfs/dbraw/zinc/77/34/15/256773415.db2.gz UNHMKXXATMMSIF-SREVYHEPSA-N 0 0 265.316 3.232 50 30 CGEARN C=CCNC(=O)[C@H](C)Nc1ccc(OC2CCCC2)cc1 ZINC000040062482 256870544 /nfs/dbraw/zinc/87/05/44/256870544.db2.gz XVTSOFSRRUPBNJ-ZDUSSCGKSA-N 0 0 288.391 3.111 50 30 CGEARN CCNc1oc([C@H]2C[C@H]2c2ccccc2)nc1C#N ZINC000096346031 256889950 /nfs/dbraw/zinc/88/99/50/256889950.db2.gz JRDOMQFDWZMGGA-RYUDHWBXSA-N 0 0 253.305 3.249 50 30 CGEARN Cc1ccc(OCc2nc(C#N)c(N3CCCCC3)o2)cc1 ZINC000000552967 169667004 /nfs/dbraw/zinc/66/70/04/169667004.db2.gz TYWPCYXXNXALQH-UHFFFAOYSA-N 0 0 297.358 3.424 50 30 CGEARN Oc1ccccc1/C=N/C1=NN(c2ccccc2)CC1 ZINC000000509953 285397588 /nfs/dbraw/zinc/39/75/88/285397588.db2.gz LYRBGXFUTKNNMW-SFQUDFHCSA-N 0 0 265.316 3.035 50 30 CGEARN N#CCCCS(=O)(=O)Cc1cc(Cl)ccc1Cl ZINC000190928019 130162811 /nfs/dbraw/zinc/16/28/11/130162811.db2.gz WUOLVFABFIQTHI-UHFFFAOYSA-N 0 0 292.187 3.212 50 30 CGEARN CC(C)Cc1cc(-c2ccccc2)c(C#N)c(N)n1 ZINC000019300139 391936120 /nfs/dbraw/zinc/93/61/20/391936120.db2.gz UNUJHEGQHUHSAK-UHFFFAOYSA-N 0 0 251.333 3.401 50 30 CGEARN N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1 ZINC000025047981 391948285 /nfs/dbraw/zinc/94/82/85/391948285.db2.gz LGZJICIGCUEJLI-QWHCGFSZSA-N 0 0 296.292 3.409 50 30 CGEARN C#CCN(Cc1ncc(Cl)n1C)[C@H]1CCc2ccccc21 ZINC000052845817 392080321 /nfs/dbraw/zinc/08/03/21/392080321.db2.gz OCIPUMSHOOFZCC-HNNXBMFYSA-N 0 0 299.805 3.196 50 30 CGEARN C=CCN(Cc1ccco1)Cc1ccc(CC)cn1 ZINC000067648867 392159589 /nfs/dbraw/zinc/15/95/89/392159589.db2.gz QZEKVBJEMWHDJG-UHFFFAOYSA-N 0 0 256.349 3.425 50 30 CGEARN CCCCCCCCCCO[C@H]1CCS(=O)(=O)C1 ZINC000095870235 392243927 /nfs/dbraw/zinc/24/39/27/392243927.db2.gz ZMLKENVAWQJBIR-AWEZNQCLSA-N 0 0 276.442 3.331 50 30 CGEARN CCN(C)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1 ZINC000096422068 392252759 /nfs/dbraw/zinc/25/27/59/392252759.db2.gz BUOWXWHEDQKEOD-UHFFFAOYSA-N 0 0 296.330 3.229 50 30 CGEARN Cc1cccc(C=Nc2ccc3n[nH]cc3c2)c1O ZINC000100551521 392266925 /nfs/dbraw/zinc/26/69/25/392266925.db2.gz KUQMXOWNPJZRST-LZYBPNLTSA-N 0 0 251.289 3.328 50 30 CGEARN CSc1ccc(C(=O)N2CCC[C@@](C)(C#N)C2)cc1 ZINC000217157730 392994433 /nfs/dbraw/zinc/99/44/33/392994433.db2.gz WERPCEIJYAJJRG-HNNXBMFYSA-N 0 0 274.389 3.174 50 30 CGEARN COc1ccc(C=Nc2ccc3n[nH]cc3c2)c(O)c1 ZINC000252620735 393124194 /nfs/dbraw/zinc/12/41/94/393124194.db2.gz MKWJEACOGUULPU-UHFFFAOYSA-N 0 0 267.288 3.028 50 30 CGEARN CC(C)(C)OC(=O)[C@@H](C#N)c1ccnc2ccccc21 ZINC000263624478 393154014 /nfs/dbraw/zinc/15/40/14/393154014.db2.gz QWFIMBJZOXHWLI-ZDUSSCGKSA-N 0 0 268.316 3.184 50 30 CGEARN NC(=CC(=O)C=Cc1ccccc1)C(Cl)(Cl)Cl ZINC000101373268 397644971 /nfs/dbraw/zinc/64/49/71/397644971.db2.gz BAOZFFNPMFLALO-VEQVDCDKSA-N 0 0 290.577 3.482 50 30 CGEARN CCCCCCCCNC(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000102771401 397647316 /nfs/dbraw/zinc/64/73/16/397647316.db2.gz DKBBRJSISIBETE-UHFFFAOYSA-N 0 0 293.367 3.267 50 30 CGEARN CCCCC(=O)C1=C(NC(C)C)CC(C)(C)CC1=O ZINC000102969117 397647986 /nfs/dbraw/zinc/64/79/86/397647986.db2.gz ZROFAISUJSAHHN-UHFFFAOYSA-N 0 0 265.397 3.387 50 30 CGEARN CC[C@@H](CO)/N=C1/CCCc2c3cc(C)ccc3[nH]c21 ZINC000105022540 397650813 /nfs/dbraw/zinc/65/08/13/397650813.db2.gz WUPPLXLZQARPFF-UFZXGQNFSA-N 0 0 270.376 3.373 50 30 CGEARN C=CCc1cc(C)ccc1OCCN1C[C@H](C)O[C@@H](C)C1 ZINC000020167189 397605088 /nfs/dbraw/zinc/60/50/88/397605088.db2.gz QBTSNIZNZWJRRO-HOTGVXAUSA-N 0 0 289.419 3.212 50 30 CGEARN C[C@@H]1[C@@H](c2ccccc2)O[C@@H](C#Cc2ccccc2)N1C ZINC000020111396 397605111 /nfs/dbraw/zinc/60/51/11/397605111.db2.gz YIEKZEKWISFCPM-MNEFBYGVSA-N 0 0 277.367 3.456 50 30 biogenic CGEARN COc1cccc(/C=N/Cc2ccc(F)cc2F)c1O ZINC000044836081 397620181 /nfs/dbraw/zinc/62/01/81/397620181.db2.gz QTDJQTPCDAZGFR-GIJQJNRQSA-N 0 0 277.270 3.298 50 30 CGEARN COc1cccc(NC(=N)SCc2ccccc2C#N)c1 ZINC000044793099 397620231 /nfs/dbraw/zinc/62/02/31/397620231.db2.gz FXECTXWXNQTBBM-UHFFFAOYSA-N 0 0 297.383 3.446 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C/c1ccccc1OC(F)F ZINC000047380198 397632156 /nfs/dbraw/zinc/63/21/56/397632156.db2.gz KXDRRZODBIAJBM-BQYQJAHWSA-N 0 0 292.285 3.226 50 30 CGEARN CCC(Cl)=NOC(=O)Nc1ccc(OC)cc1 ZINC000239231229 397668811 /nfs/dbraw/zinc/66/88/11/397668811.db2.gz VEEMNYFRFIZRPA-UHFFFAOYSA-N 0 0 256.689 3.206 50 30 CGEARN C[C@H]1CC(=O)N(O)C1(Cc1ccccc1)Cc1ccccc1 ZINC000000391641 299703726 /nfs/dbraw/zinc/70/37/26/299703726.db2.gz BVVLZLOVQSQCCE-HNNXBMFYSA-N 0 0 295.382 3.468 50 30 CGEARN c1ccc2c(c1)CCc1ccccc1N2C[C@@H]1CO1 ZINC000016524859 296623427 /nfs/dbraw/zinc/62/34/27/296623427.db2.gz ISJPYOAVAUNLDZ-OAHLLOKOSA-N 0 0 251.329 3.322 50 30 CGEARN C=CCSc1nc2sc(C)c(C)c2c(N)n1 ZINC000001895683 169762397 /nfs/dbraw/zinc/76/23/97/169762397.db2.gz QNVCAWNRXRVYSQ-UHFFFAOYSA-N 0 0 251.380 3.168 50 30 aggregator CGEARN COc1cccc(CCC(=O)c2ccc(C#N)cc2)c1 ZINC000002516499 169799588 /nfs/dbraw/zinc/79/95/88/169799588.db2.gz LYTKRNRHDSKAKT-UHFFFAOYSA-N 0 0 265.312 3.382 50 30 CGEARN C=CCN1C(=S)N=NC1c1ccc(N(CC)CC)cc1 ZINC000002518754 169800788 /nfs/dbraw/zinc/80/07/88/169800788.db2.gz RAGPQLCQEQJMOG-UHFFFAOYSA-N 0 0 288.420 3.266 50 30 CGEARN C=CCNC(=O)C(F)(F)Oc1ccc(C(C)(C)C)cc1 ZINC000003116793 169857527 /nfs/dbraw/zinc/85/75/27/169857527.db2.gz KIGJTZXHWJHBFP-UHFFFAOYSA-N 0 0 283.318 3.258 50 30 CGEARN CO[C@@]1(c2ccccc2)OC=C(c2ccccc2)C1=O ZINC000004521664 169976504 /nfs/dbraw/zinc/97/65/04/169976504.db2.gz BLWINLJDTOJSRU-KRWDZBQOSA-N 0 0 266.296 3.126 50 30 CGEARN COc1ccc2c(c1)CCc1cc(C(=O)OCC#N)sc1-2 ZINC000004950003 170044573 /nfs/dbraw/zinc/04/45/73/170044573.db2.gz PIPJZGDUKRXYKF-UHFFFAOYSA-N 0 0 299.351 3.203 50 30 CGEARN O=C1CCCC1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005100569 170065654 /nfs/dbraw/zinc/06/56/54/170065654.db2.gz QVHVKROPRLYSLI-BQYQJAHWSA-N 0 0 266.684 3.297 50 30 CGEARN C=CCN1C[C@H](c2nc3ccccc3n2CC(C)C)CC1=O ZINC000005235738 170078411 /nfs/dbraw/zinc/07/84/11/170078411.db2.gz KSGOVRVVIOONMA-CQSZACIVSA-N 0 0 297.402 3.194 50 30 CGEARN CSc1nc(Cl)cc(N=NCc2ccccc2)n1 ZINC000005362278 170089746 /nfs/dbraw/zinc/08/97/46/170089746.db2.gz IAXJSPGMKCOUMG-RIYZIHGNSA-N 0 0 278.768 3.298 50 30 CGEARN CCc1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000005465100 170101748 /nfs/dbraw/zinc/10/17/48/170101748.db2.gz LLMIZHTVXGLYHE-UHFFFAOYSA-N 0 0 250.301 3.373 50 30 CGEARN Cc1cc(C)c(C(=O)C=CC=Cc2ccccc2)c(=O)[nH]1 ZINC000005807343 170141508 /nfs/dbraw/zinc/14/15/08/170141508.db2.gz WOXWXANRVYHERN-NAKBGQTNSA-N 0 0 279.339 3.444 50 30 CGEARN O=C(C1=C(O)C(=O)O[C@H]1c1ccccc1F)c1ccccc1 ZINC000005819166 170143734 /nfs/dbraw/zinc/14/37/34/170143734.db2.gz HSWSLSGEYOHHNO-INIZCTEOSA-N 0 0 298.269 3.119 50 30 CGEARN COc1ccc(CCNc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000005865276 170148588 /nfs/dbraw/zinc/14/85/88/170148588.db2.gz XRZKPANOWAGXFJ-UHFFFAOYSA-N 0 0 297.314 3.130 50 30 CGEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)C3CC3)sc2C1 ZINC000006119144 170176972 /nfs/dbraw/zinc/17/69/72/170176972.db2.gz KBENPGJWYVVCKQ-SECBINFHSA-N 0 0 274.389 3.483 50 30 CGEARN Cc1ccc(C(=O)O/N=C2/CCCc3occc32)cc1 ZINC000006211611 170183066 /nfs/dbraw/zinc/18/30/66/170183066.db2.gz SFYWQQYLZYRHPF-VKAVYKQESA-N 0 0 269.300 3.485 50 30 CGEARN S=C(NN=C(c1ccccc1)c1ccccc1)NC1CC1 ZINC000006332674 170192784 /nfs/dbraw/zinc/19/27/84/170192784.db2.gz QNMLRCRYGCXVSH-UHFFFAOYSA-N 0 0 295.411 3.066 50 30 CGEARN Cc1nn(C)cc1C(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000006527237 170210534 /nfs/dbraw/zinc/21/05/34/170210534.db2.gz GOWPQYLBDKFABL-VMPITWQZSA-N 0 0 292.285 3.226 50 30 CGEARN Cc1c(/C=C/C(=O)c2ccc(Cl)cc2)cnn1C ZINC000006527485 170210546 /nfs/dbraw/zinc/21/05/46/170210546.db2.gz XSMZVLSARAGDDL-VMPITWQZSA-N 0 0 260.724 3.278 50 30 CGEARN Cc1cccc(COC(=O)c2ccc(C#N)cc2)c1 ZINC000006638892 170220958 /nfs/dbraw/zinc/22/09/58/170220958.db2.gz HCJDIAPHDGIWPX-UHFFFAOYSA-N 0 0 251.285 3.224 50 30 CGEARN Cc1cccc(C)c1NC(=O)CSc1ncccc1C#N ZINC000007051425 170264248 /nfs/dbraw/zinc/26/42/48/170264248.db2.gz OBNOBQWAUIRIES-UHFFFAOYSA-N 0 0 297.383 3.301 50 30 CGEARN Cc1c2cc(Cl)ccc2oc1C(=O)O[C@@H](C)C#N ZINC000007457702 170285955 /nfs/dbraw/zinc/28/59/55/170285955.db2.gz WSCMECDBACWGEU-ZETCQYMHSA-N 0 0 263.680 3.464 50 30 CGEARN C#CC(CC)(CC)NC(=O)[C@H](C)Oc1ccc(Cl)cc1 ZINC000007777546 170301918 /nfs/dbraw/zinc/30/19/18/170301918.db2.gz UHOKYMWSXDMIJU-LBPRGKRZSA-N 0 0 293.794 3.416 50 30 CGEARN CCOc1nc(SC)nc(-c2ccccc2)c1C#N ZINC000007996774 170313035 /nfs/dbraw/zinc/31/30/35/170313035.db2.gz CHZYGGPIVSIKNX-UHFFFAOYSA-N 0 0 271.345 3.136 50 30 CGEARN C=C(C)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008209871 170324828 /nfs/dbraw/zinc/32/48/28/170324828.db2.gz PXYWBNWEMXBQLV-UHFFFAOYSA-N 0 0 277.305 3.313 50 30 CGEARN N#Cc1cccc(NC(=O)CCc2ccccc2F)c1 ZINC000008269819 170327684 /nfs/dbraw/zinc/32/76/84/170327684.db2.gz DLPJOURWDJVQHB-UHFFFAOYSA-N 0 0 268.291 3.269 50 30 CGEARN Cc1[nH]c(=O)c(C(=O)/C=C/c2ccccc2)c2c1CCCC2 ZINC000008670173 170344908 /nfs/dbraw/zinc/34/49/08/170344908.db2.gz DLZBYQYRYCUQNS-VAWYXSNFSA-N 0 0 293.366 3.458 50 30 CGEARN N#Cc1ccsc1NC(=O)c1ccc(Br)o1 ZINC000009154611 170364587 /nfs/dbraw/zinc/36/45/87/170364587.db2.gz SCTRXKJJBOIKGB-UHFFFAOYSA-N 0 0 297.133 3.228 50 30 CGEARN Cc1ccc(C)c(NC(=O)CSc2ncccc2C#N)c1 ZINC000009295493 170370671 /nfs/dbraw/zinc/37/06/71/170370671.db2.gz CEWVODQYCGFTAD-UHFFFAOYSA-N 0 0 297.383 3.301 50 30 CGEARN C=CCOc1cccc([C@H]2Nc3ccccc3C(=O)N2)c1 ZINC000009516522 170380290 /nfs/dbraw/zinc/38/02/90/170380290.db2.gz WZDSZZIJRUGUIO-INIZCTEOSA-N 0 0 280.327 3.106 50 30 CGEARN CN1c2ccccc2NC1=CC(=O)c1ccccc1 ZINC000012633128 170501866 /nfs/dbraw/zinc/50/18/66/170501866.db2.gz JNMWICFCQJJIES-LFIBNONCSA-N 0 0 250.301 3.273 50 30 CGEARN COc1ccc(CN(C)c2nc(C)cc(C)c2C#N)cc1F ZINC000012936411 170521856 /nfs/dbraw/zinc/52/18/56/170521856.db2.gz XRRXESAMJYXKGO-UHFFFAOYSA-N 0 0 299.349 3.354 50 30 CGEARN CC(N=NC(N)=S)c1ccc(Oc2ccccc2)cc1 ZINC000013580132 170565251 /nfs/dbraw/zinc/56/52/51/170565251.db2.gz WHIVBHRWDXJLBI-GZTJUZNOSA-N 0 0 285.372 3.447 50 30 CGEARN C/C(=N\O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000015636943 170673296 /nfs/dbraw/zinc/67/32/96/170673296.db2.gz CBBMMXMDMXFIBL-CPNJWEJPSA-N 0 0 296.326 3.214 50 30 CGEARN CCN(C(=O)c1cccc(C#N)c1)C1CCCCC1 ZINC000019511307 170820357 /nfs/dbraw/zinc/82/03/57/170820357.db2.gz BUZLEMUQQJBVAT-UHFFFAOYSA-N 0 0 256.349 3.353 50 30 CGEARN N#CC1(C(=O)Nc2ccccc2Br)CCCC1 ZINC000020962469 171282082 /nfs/dbraw/zinc/28/20/82/171282082.db2.gz RHSVAAVYBGCRMF-UHFFFAOYSA-N 0 0 293.164 3.472 50 30 CGEARN N#CCc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 ZINC000040418908 174256904 /nfs/dbraw/zinc/25/69/04/174256904.db2.gz YGXRKKZKYLJKRH-UHFFFAOYSA-N 0 0 275.311 3.486 50 30 CGEARN O=C1C=C(Nc2cccc(Br)c2)CCC1 ZINC000040488498 174290117 /nfs/dbraw/zinc/29/01/17/174290117.db2.gz ZPRRRRKVJNWYHK-UHFFFAOYSA-N 0 0 266.138 3.498 50 30 CGEARN C#Cc1cccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)c1 ZINC000043982021 175133947 /nfs/dbraw/zinc/13/39/47/175133947.db2.gz PKIAHRYNNYLOFK-OCCSQVGLSA-N 0 0 256.349 3.368 50 30 CGEARN C#Cc1cccc(NC(=O)NCc2sccc2C)c1 ZINC000043982244 175134220 /nfs/dbraw/zinc/13/42/20/175134220.db2.gz WJOSYQGPWCKMCL-UHFFFAOYSA-N 0 0 270.357 3.360 50 30 CGEARN C#Cc1cccc(NC(=O)N[C@H]2CCOc3ccccc32)c1 ZINC000043982999 175134577 /nfs/dbraw/zinc/13/45/77/175134577.db2.gz QUDSUWJBNMJVEH-INIZCTEOSA-N 0 0 292.338 3.313 50 30 CGEARN O=C(/C=C/c1csnn1)c1cccc(Cl)c1 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528542607 /nfs/dbraw/zinc/54/26/07/528542607.db2.gz WDKZRSLBEIRCHL-KNTRCKAVSA-N 0 0 293.322 3.123 50 30 CGEARN CCOc1ccc2nc(SCCC#N)nc(C)c2c1 ZINC000002277455 528625494 /nfs/dbraw/zinc/62/54/94/528625494.db2.gz XZVHOZANKVQPJV-UHFFFAOYSA-N 0 0 273.361 3.343 50 30 CGEARN CCN(c1ccccc1)c1ccc(CNC(=O)CC#N)cc1 ZINC000170599143 528938442 /nfs/dbraw/zinc/93/84/42/528938442.db2.gz QHRWSFPBUCGWKV-UHFFFAOYSA-N 0 0 293.370 3.374 50 30 CGEARN CCSc1ncc(/C=N/c2ccc(F)cc2)n1C ZINC000100250891 529259859 /nfs/dbraw/zinc/25/98/59/529259859.db2.gz ZLRMYRLYXFSQRT-OVCLIPMQSA-N 0 0 263.341 3.422 50 30 CGEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1 ZINC000033556063 624348777 /nfs/dbraw/zinc/34/87/77/624348777.db2.gz WYQHZANXMKJOBP-WTKPLQERSA-N 0 0 269.256 3.197 50 30 CGEARN C[C@@H](CN(C)c1cc(C#N)cc(Cl)n1)c1nccs1 ZINC000952964856 625867089 /nfs/dbraw/zinc/86/70/89/625867089.db2.gz XLMOQYUOKGTOFQ-VIFPVBQESA-N 0 0 292.795 3.303 50 30 CGEARN N#Cc1ccnc(S/C=C\c2ccc([N+](=O)[O-])o2)c1 ZINC000789914448 629174008 /nfs/dbraw/zinc/17/40/08/629174008.db2.gz NYCZUZCXCPAQTK-XQRVVYSFSA-N 0 0 273.273 3.217 50 30 CGEARN N#Cc1ccsc1NC(=O)N(Cc1ccncc1)C1CC1 ZINC000857761736 638568325 /nfs/dbraw/zinc/56/83/25/638568325.db2.gz MAFJESWLNBJLRE-UHFFFAOYSA-N 0 0 298.371 3.211 50 30 CGEARN C[C@@H]1CCC[C@H](C)N1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000254365397 640909020 /nfs/dbraw/zinc/90/90/20/640909020.db2.gz YGICDMFMXUOUDB-TXEJJXNPSA-N 0 0 261.325 3.192 50 30 CGEARN CC(C)Cc1cc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000013898907 640971638 /nfs/dbraw/zinc/97/16/38/640971638.db2.gz PQUAHPCHMVFJRT-UHFFFAOYSA-N 0 0 252.317 3.112 50 30 CGEARN C#CCCC1(CCC(=O)N2CCCc3ccccc3C2)N=N1 ZINC000952882616 800687138 /nfs/dbraw/zinc/68/71/38/800687138.db2.gz NNDNRCFMHVXUEL-UHFFFAOYSA-N 0 0 295.386 3.317 50 30 CGEARN C#CCCC1(CCC(=O)N2CCc3ccc(C)cc32)N=N1 ZINC000952883869 800687224 /nfs/dbraw/zinc/68/72/24/800687224.db2.gz YVNDYWGPKZNGDQ-UHFFFAOYSA-N 0 0 281.359 3.240 50 30 CGEARN C#CCCC1(CCC(=O)NC(C2CCC2)C2CCC2)N=N1 ZINC000952880339 800687640 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/nfs/dbraw/zinc/28/06/21/368280621.db2.gz PQCQKCZFNNKTSZ-LDADJPATSA-N 0 0 282.343 3.429 50 30 CGEARN Cc1cc(C)cc(NC(=O)NCc2ccc(C#N)cc2)c1 ZINC000000158051 368304916 /nfs/dbraw/zinc/30/49/16/368304916.db2.gz AFUOTCNLJDQSIV-UHFFFAOYSA-N 0 0 279.343 3.497 50 30 CGEARN CC(=O)Nc1cccc(/N=C/c2ccccc2O)c1 ZINC000000276739 368331054 /nfs/dbraw/zinc/33/10/54/368331054.db2.gz WQCKPMQJVVEGCC-MHWRWJLKSA-N 0 0 254.289 3.101 50 30 CGEARN N#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000000298318 368336287 /nfs/dbraw/zinc/33/62/87/368336287.db2.gz JUPCNCPJMOVRJZ-MHWRWJLKSA-N 0 0 251.245 3.217 50 30 CGEARN C#Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 ZINC000000304080 368337355 /nfs/dbraw/zinc/33/73/55/368337355.db2.gz BKYKAPMQTBHWRU-UHFFFAOYSA-N 0 0 285.730 3.339 50 30 CGEARN C/C(=N/OC(=O)c1cccs1)c1cccs1 ZINC000000348328 368345733 /nfs/dbraw/zinc/34/57/33/368345733.db2.gz QJAVAKTYDUBSIP-WQLSENKSSA-N 0 0 251.332 3.391 50 30 CGEARN CN(C)c1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 ZINC000000357921 368347196 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ZINC000004492541 368548396 /nfs/dbraw/zinc/54/83/96/368548396.db2.gz BQZCQSRSARBDMX-SNVBAGLBSA-N 0 0 257.362 3.313 50 30 CGEARN Cc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1 ZINC000004508502 368548646 /nfs/dbraw/zinc/54/86/46/368548646.db2.gz OVBDEIYPVRAAKR-CAOOACKPSA-N 0 0 284.344 3.213 50 30 CGEARN N#CCCCCN1c2cccc3cccc(c23)S1(=O)=O ZINC000004559642 368550999 /nfs/dbraw/zinc/55/09/99/368550999.db2.gz RQARPIRCBNZHBR-UHFFFAOYSA-N 0 0 286.356 3.042 50 30 CGEARN C=CCC(=O)N1CCC[C@@H](CCc2ccccc2)C1 ZINC000011775028 368596226 /nfs/dbraw/zinc/59/62/26/368596226.db2.gz DICJTMYRLNHIIF-INIZCTEOSA-N 0 0 257.377 3.434 50 30 CGEARN C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000012406509 368611848 /nfs/dbraw/zinc/61/18/48/368611848.db2.gz SQBWYGZDSUBEPK-NTEUORMPSA-N 0 0 290.300 3.237 50 30 CGEARN C#CCOc1ccccc1/C=C1/C(=O)Nc2ccccc21 ZINC000012685471 368623689 /nfs/dbraw/zinc/62/36/89/368623689.db2.gz CBTYAJCYLWDDNJ-NTCAYCPXSA-N 0 0 275.307 3.191 50 30 CGEARN N#Cc1ccc(CSc2nc3cccnc3[nH]2)cc1 ZINC000013205704 368646339 /nfs/dbraw/zinc/64/63/39/368646339.db2.gz PUQCTXYUVCMJCT-UHFFFAOYSA-N 0 0 266.329 3.122 50 30 CGEARN Cc1cc(C)cc(NC(=S)NC[C@H]2CCCO2)c1 ZINC000013468641 368654679 /nfs/dbraw/zinc/65/46/79/368654679.db2.gz GILYPAAWHXHIEH-CYBMUJFWSA-N 0 0 264.394 3.180 50 30 CGEARN C=C(C)CSc1nc2sc(C)c(C)c2c(=O)n1C ZINC000016755705 368721471 /nfs/dbraw/zinc/72/14/71/368721471.db2.gz DMXYTJIRGORVEB-UHFFFAOYSA-N 0 0 280.418 3.280 50 30 CGEARN C=CCN1C(=S)N=NC1c1cccc(Cl)c1 ZINC000018254737 368743159 /nfs/dbraw/zinc/74/31/59/368743159.db2.gz WPVJPFLNVCGFQS-UHFFFAOYSA-N 0 0 251.742 3.073 50 30 CGEARN C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1O ZINC000018143439 368740774 /nfs/dbraw/zinc/74/07/74/368740774.db2.gz HYSJPMXXBBUBMN-LDADJPATSA-N 0 0 299.399 3.411 50 30 CGEARN CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1ocnc1C ZINC000019742600 368762956 /nfs/dbraw/zinc/76/29/56/368762956.db2.gz NTHODTSAQHOJDZ-AWEZNQCLSA-N 0 0 296.370 3.275 50 30 CGEARN N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)cc1 ZINC000019349926 368748052 /nfs/dbraw/zinc/74/80/52/368748052.db2.gz VDOSZVDOBHXHFS-UHFFFAOYSA-N 0 0 295.361 3.020 50 30 CGEARN CC(C)C(=O)Nc1cccc(CNc2ccc(C#N)cn2)c1 ZINC000024211725 368828590 /nfs/dbraw/zinc/82/85/90/368828590.db2.gz PITDHOMFFBRARG-UHFFFAOYSA-N 0 0 294.358 3.160 50 30 CGEARN N#CCC[C@H](C#N)CN1CCC[C@@H]1c1cccs1 ZINC000025229099 368841475 /nfs/dbraw/zinc/84/14/75/368841475.db2.gz NDHIGKMYUIEXBW-CHWSQXEVSA-N 0 0 259.378 3.329 50 30 CGEARN C[C@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000026127105 368855860 /nfs/dbraw/zinc/85/58/60/368855860.db2.gz GBCDJJGQSSLQPF-AWEZNQCLSA-N 0 0 290.366 3.467 50 30 CGEARN Cc1cc([C@H]2CCCN2Cc2cc(C#N)ccc2F)no1 ZINC000027888790 368876760 /nfs/dbraw/zinc/87/67/60/368876760.db2.gz UTUNYILGDNTJCM-MRXNPFEDSA-N 0 0 285.322 3.331 50 30 CGEARN N#Cc1cccc(CN2CCO[C@@H](c3ccccc3)C2)c1 ZINC000029534436 368896238 /nfs/dbraw/zinc/89/62/38/368896238.db2.gz LGFFXQUTULKJGM-GOSISDBHSA-N 0 0 278.355 3.132 50 30 CGEARN C#Cc1cccc(NC(=O)[C@@H](C)SC(F)(F)F)c1 ZINC000030701583 368904875 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C=C(C)COc1ccccc1NC(=O)[C@H](C)N1CCCC1 ZINC000952961730 800688278 /nfs/dbraw/zinc/68/82/78/800688278.db2.gz ZUBPMIAMPCVYCW-AWEZNQCLSA-N 0 0 288.391 3.064 50 30 CGEARN COc1ccc(/C=C2\Cc3c(cccc3F)C2=O)cc1O ZINC000096134088 185104287 /nfs/dbraw/zinc/10/42/87/185104287.db2.gz HZHSABOFFIKWKE-YRNVUSSQSA-N 0 0 284.286 3.362 50 30 CGEARN O=C(/C=C\c1ccccc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000096920137 185130042 /nfs/dbraw/zinc/13/00/42/185130042.db2.gz JYMSSVVFITTYID-ALCCZGGFSA-N 0 0 297.285 3.053 50 30 CGEARN CC(C)c1nnc(NC(=O)/C=C\c2ccccc2C#N)s1 ZINC000096930947 185132246 /nfs/dbraw/zinc/13/22/46/185132246.db2.gz CPZMDKIEAVMEIQ-FPLPWBNLSA-N 0 0 298.371 3.185 50 30 CGEARN N#Cc1ccccc1/C=C\C(=O)Nc1ccccc1C#N ZINC000096930855 185132377 /nfs/dbraw/zinc/13/23/77/185132377.db2.gz RJSLMHLUNLNJEK-KTKRTIGZSA-N 0 0 273.295 3.082 50 30 CGEARN N#Cc1ccnc(NCc2cccc3cccnc32)c1 ZINC000127138002 187285752 /nfs/dbraw/zinc/28/57/52/187285752.db2.gz JWGFKZHESOQPDV-UHFFFAOYSA-N 0 0 260.300 3.114 50 30 CGEARN COc1ccc(OC)c(C2=C(Cl)CCC2=O)c1 ZINC000019926659 344890859 /nfs/dbraw/zinc/89/08/59/344890859.db2.gz XZJKZJDBGUVGPT-UHFFFAOYSA-N 0 0 252.697 3.017 50 30 CGEARN O=C1c2ccccc2SC[C@]12O[C@@H]2c1ccccc1 ZINC000032202151 344930376 /nfs/dbraw/zinc/93/03/76/344930376.db2.gz JPFYXLCKPJMWSF-CVEARBPZSA-N 0 0 268.337 3.485 50 30 CGEARN CCCC[C@@H](CC)CC(=O)N[C@@]1(C#N)CCSC1 ZINC000071910148 345405770 /nfs/dbraw/zinc/40/57/70/345405770.db2.gz DSQABOHMXPBZSQ-TZMCWYRMSA-N 0 0 268.426 3.108 50 30 CGEARN Cc1cccc(NCCCCC#N)c1C(=O)N1CCCC1 ZINC000075094729 345495396 /nfs/dbraw/zinc/49/53/96/345495396.db2.gz KTPSOAXALNNTBI-UHFFFAOYSA-N 0 0 285.391 3.337 50 30 CGEARN C#Cc1cccc(NC(=O)Nc2ccc(NC(C)=O)cc2)c1 ZINC000075138302 345495968 /nfs/dbraw/zinc/49/59/68/345495968.db2.gz BQNIUQUIYWVBPO-UHFFFAOYSA-N 0 0 293.326 3.270 50 30 CGEARN N#CCCCn1c2ccccc2c(=O)c2ccccc21 ZINC000075260023 345498502 /nfs/dbraw/zinc/49/85/02/345498502.db2.gz VLOUHBMOPCULTR-UHFFFAOYSA-N 0 0 262.312 3.458 50 30 CGEARN C#CC[C@@H](OC(=O)c1cccnc1Cl)c1ccccn1 ZINC000078948179 345625966 /nfs/dbraw/zinc/62/59/66/345625966.db2.gz GERWHNNKSFNLLL-CYBMUJFWSA-N 0 0 286.718 3.051 50 30 CGEARN N#CC1(CN2CCc3sc(Br)cc3C2)CC1 ZINC000089765000 345774208 /nfs/dbraw/zinc/77/42/08/345774208.db2.gz FWIUEITZISYDGS-UHFFFAOYSA-N 0 0 297.221 3.172 50 30 CGEARN CC(NCCc1ccccc1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100750168 185724635 /nfs/dbraw/zinc/72/46/35/185724635.db2.gz CAFWFNTYOUUMCP-QYPACOJMSA-N 0 0 269.388 3.338 50 30 biogenic CGEARN N#CCn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000021042917 283055082 /nfs/dbraw/zinc/05/50/82/283055082.db2.gz DIFLXXDXEABNND-UHFFFAOYSA-N 0 0 295.729 3.240 50 30 CGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1 ZINC000006258063 283112718 /nfs/dbraw/zinc/11/27/18/283112718.db2.gz AGFIEOCGWKGFCF-UHFFFAOYSA-N 0 0 279.299 3.029 50 30 CGEARN N#Cc1ccc(N2CCc3[nH]c4ccc(F)cc4c3C2)nc1 ZINC000026727658 283169051 /nfs/dbraw/zinc/16/90/51/283169051.db2.gz SDXIQIHNSRQCGC-UHFFFAOYSA-N 0 0 292.317 3.136 50 30 CGEARN N#Cc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1 ZINC000040435086 283181607 /nfs/dbraw/zinc/18/16/07/283181607.db2.gz MPEUVAXCNNGXQX-UHFFFAOYSA-N 0 0 265.103 3.399 50 30 in-vitro CGEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)C(F)(F)F ZINC000002196088 283264971 /nfs/dbraw/zinc/26/49/71/283264971.db2.gz SQGPHBFGBLNDIZ-DHZHZOJOSA-N 0 0 269.266 3.429 50 30 CGEARN COC(=O)Cc1cccc(N[C@@H](C)c2cccc(C#N)c2)c1 ZINC000192511961 189623233 /nfs/dbraw/zinc/62/32/33/189623233.db2.gz ZLZRVKYRTSFZRI-ZDUSSCGKSA-N 0 0 294.354 3.447 50 30 CGEARN N#Cc1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000216945638 189707309 /nfs/dbraw/zinc/70/73/09/189707309.db2.gz ZBMJWDQBUIRJPX-UHFFFAOYSA-N 0 0 277.283 3.469 50 30 CGEARN N#Cc1cnccc1Nc1ccc(NC(=O)C2CC2)cc1 ZINC000225405212 189749470 /nfs/dbraw/zinc/74/94/70/189749470.db2.gz UESFSURHDHMBAL-UHFFFAOYSA-N 0 0 278.315 3.045 50 30 CGEARN N#CCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000000037231 368274516 /nfs/dbraw/zinc/27/45/16/368274516.db2.gz KZUSEBCSDUWWIR-UHFFFAOYSA-N 0 0 254.264 3.144 50 30 CGEARN COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 ZINC000000043610 368275849 /nfs/dbraw/zinc/27/58/49/368275849.db2.gz HGIIHVJCDPYWBJ-RVDMUPIBSA-N 0 0 279.295 3.040 50 30 CGEARN Cc1csc(C(=O)O/N=C/c2ccc(C#N)cc2)c1 ZINC000000082637 368284015 /nfs/dbraw/zinc/28/40/15/368284015.db2.gz MHQZGEJCFOMMSI-LZYBPNLTSA-N 0 0 270.313 3.119 50 30 CGEARN O=C(/C=C/c1ccco1)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000081825 368284300 /nfs/dbraw/zinc/28/43/00/368284300.db2.gz RPRNVIXEYBJKHT-BLHCBFLLSA-N 0 0 269.256 3.484 50 30 CGEARN Fc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl ZINC000000087327 368285085 /nfs/dbraw/zinc/28/50/85/368285085.db2.gz IPDFUZDXUJXGQX-NGYBGAFCSA-N 0 0 290.685 3.213 50 30 CGEARN CCOC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000000131081 368297573 /nfs/dbraw/zinc/29/75/73/368297573.db2.gz IGSNRCBZTGTHDY-GZTJUZNOSA-N 0 0 269.300 3.320 50 30 CGEARN COC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(C)=O ZINC000000248046 368323995 /nfs/dbraw/zinc/32/39/95/368323995.db2.gz YHDKLRBHEMIDHZ-UITAMQMPSA-N 0 0 273.115 3.139 50 30 CGEARN N#Cc1c(F)cccc1[C@@H](C#N)c1ccc(F)cc1 ZINC000000166447 368307767 /nfs/dbraw/zinc/30/77/67/368307767.db2.gz FRAYNJTZNABMLR-ZDUSSCGKSA-N 0 0 254.239 3.492 50 30 CGEARN C=CCn1nc(C)c(Cc2c(C)nn(CC=C)c2C)c1C ZINC000000195223 368312465 /nfs/dbraw/zinc/31/24/65/368312465.db2.gz XFADURQNHXSHIJ-UHFFFAOYSA-N 0 0 284.407 3.276 50 30 CGEARN N#Cc1ccccc1NC(=O)COc1ccccc1Cl ZINC000000455252 368370215 /nfs/dbraw/zinc/37/02/15/368370215.db2.gz OFGAEXURAUEPDJ-UHFFFAOYSA-N 0 0 286.718 3.229 50 30 CGEARN N#Cc1ccccc1NC(=O)CCc1ccccc1 ZINC000000266394 368328125 /nfs/dbraw/zinc/32/81/25/368328125.db2.gz XNIDWQUHFXIDEG-UHFFFAOYSA-N 0 0 250.301 3.130 50 30 CGEARN COc1ccc(C(=O)C=CNc2cccc(O)c2)cc1 ZINC000000304565 368337349 /nfs/dbraw/zinc/33/73/49/368337349.db2.gz BAOHRPVXMAWUPP-MDZDMXLPSA-N 0 0 269.300 3.209 50 30 CGEARN Cc1ccc(N(CCO)C(=S)Nc2ccccc2)cc1 ZINC000000336349 368342696 /nfs/dbraw/zinc/34/26/96/368342696.db2.gz LKVROZRGANZPGC-UHFFFAOYSA-N 0 0 286.400 3.411 50 30 CGEARN FC(F)(F)c1cccc(NC2=NCCCS2)c1 ZINC000000809644 368396194 /nfs/dbraw/zinc/39/61/94/368396194.db2.gz HTFGSFVRDNBLNS-UHFFFAOYSA-N 0 0 260.284 3.419 50 30 CGEARN CC1=NN([C@@H](C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1 ZINC000000509273 368381550 /nfs/dbraw/zinc/38/15/50/368381550.db2.gz JBXOIBKOZKADTC-ZDUSSCGKSA-N 0 0 272.308 3.020 50 30 CGEARN Cc1cccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)c1 ZINC000000552665 368386797 /nfs/dbraw/zinc/38/67/97/368386797.db2.gz ULHCZBYDULQPRZ-CHWSQXEVSA-N 0 0 297.358 3.135 50 30 CGEARN N#Cc1cn(Cc2ccc(C#N)cc2)c2ccccc12 ZINC000000555469 368386809 /nfs/dbraw/zinc/38/68/09/368386809.db2.gz BBZRRBGAUSKRKV-UHFFFAOYSA-N 0 0 257.296 3.433 50 30 CGEARN C=CCOC(=O)Nc1ccc(C)c(NC(=O)OCC=C)c1 ZINC000001569088 368418851 /nfs/dbraw/zinc/41/88/51/368418851.db2.gz WLDJUSUENDADEQ-UHFFFAOYSA-N 0 0 290.319 3.464 50 30 CGEARN C#CC(CC)(CC)NC(=O)c1ccc(Cl)s1 ZINC000001055377 368401933 /nfs/dbraw/zinc/40/19/33/368401933.db2.gz RCGUFMNTFOQLKU-UHFFFAOYSA-N 0 0 255.770 3.323 50 30 CGEARN Cc1ccc2oc(-c3ccco3)c(OCC#N)c(=O)c2c1 ZINC000001951914 368443056 /nfs/dbraw/zinc/44/30/56/368443056.db2.gz RQNKNLWYXVMUBX-UHFFFAOYSA-N 0 0 281.267 3.264 50 30 CGEARN C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000002014897 368443280 /nfs/dbraw/zinc/44/32/80/368443280.db2.gz PHNUZKMIPFFYSO-UHFFFAOYSA-N 0 0 256.132 3.135 50 30 in-vitro CGEARN C=CCC(C(=O)OCC)(C(=O)OCC)[C@H](C)CCC ZINC000001712486 368434544 /nfs/dbraw/zinc/43/45/44/368434544.db2.gz VTRMVPBHEGUYBA-GFCCVEGCSA-N 0 0 270.369 3.111 50 30 CGEARN C=CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000001778826 368438816 /nfs/dbraw/zinc/43/88/16/368438816.db2.gz IYZMSJBYOXMIBJ-UHFFFAOYSA-N 0 0 279.295 3.052 50 30 CGEARN C=CC[C@H]1CCCC[C@]12NC(=O)N(c1ccccc1)N2 ZINC000003219085 368497697 /nfs/dbraw/zinc/49/76/97/368497697.db2.gz XTEMJVQAQYXBCO-XJKSGUPXSA-N 0 0 271.364 3.183 50 30 CGEARN Cc1ccc(/C=N/N(C)c2cnc3ccccc3n2)o1 ZINC000003909659 368524288 /nfs/dbraw/zinc/52/42/88/368524288.db2.gz MYPNHEXAEBQEFF-RQZCQDPDSA-N 0 0 266.304 3.002 50 30 CGEARN COc1ccc(C(C)=O)cc1COc1ccccc1C#N ZINC000003618317 368516387 /nfs/dbraw/zinc/51/63/87/368516387.db2.gz CGIQXEMXAWJTQN-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN CO/N=C/Cc1c(C#N)sc(C#N)c1-c1ccccc1 ZINC000005353954 368562036 /nfs/dbraw/zinc/56/20/36/368562036.db2.gz NXJULUPOCQKDFK-QGMBQPNBSA-N 0 0 281.340 3.333 50 30 CGEARN CN(C)/C=N/c1ccc(Oc2cncc(Cl)c2)nc1 ZINC000004300543 368541847 /nfs/dbraw/zinc/54/18/47/368541847.db2.gz IHKFJJZYXXRTJP-RQZCQDPDSA-N 0 0 276.727 3.144 50 30 CGEARN CC1CC[NH+](CC#C[C@]2(C)CCCC(C)(C)O2)CC1 ZINC000006668112 368569545 /nfs/dbraw/zinc/56/95/45/368569545.db2.gz YVBPTSCKCRTGHO-KRWDZBQOSA-N 0 0 263.425 3.460 50 30 CGEARN N#Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000007701133 368572541 /nfs/dbraw/zinc/57/25/41/368572541.db2.gz YFMZTDQWTKZJFA-UVTDQMKNSA-N 0 0 297.383 3.014 50 30 CGEARN N#Cc1ccc(C(=O)N[C@H](c2ccccc2)C2CC2)cc1 ZINC000011203736 368588602 /nfs/dbraw/zinc/58/86/02/368588602.db2.gz KXGAVYATPCWHIO-QGZVFWFLSA-N 0 0 276.339 3.439 50 30 CGEARN N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc1 ZINC000011203723 368589580 /nfs/dbraw/zinc/58/95/80/368589580.db2.gz KXGAVYATPCWHIO-KRWDZBQOSA-N 0 0 276.339 3.439 50 30 CGEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cc[nH]c1 ZINC000012339299 368607991 /nfs/dbraw/zinc/60/79/91/368607991.db2.gz HYPGPDLKJQYQDM-CXUHLZMHSA-N 0 0 262.696 3.249 50 30 CGEARN C/C(=N\OC(=O)C1CC1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000012350448 368608292 /nfs/dbraw/zinc/60/82/92/368608292.db2.gz MCMDYRMZRSWNBZ-HRUOQZLXSA-N 0 0 261.296 3.258 50 30 CGEARN N#Cc1ccccc1-c1ccc(Cn2cccn2)cc1 ZINC000012505410 368614840 /nfs/dbraw/zinc/61/48/40/368614840.db2.gz ZCIMWPAAEBSURX-UHFFFAOYSA-N 0 0 259.312 3.470 50 30 CGEARN C[C@@H](Nc1ccc(C#N)cn1)c1nc2ccccc2[nH]1 ZINC000012558869 368620195 /nfs/dbraw/zinc/62/01/95/368620195.db2.gz TZQWHXLQYYRHOF-SNVBAGLBSA-N 0 0 263.304 3.003 50 30 CGEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)C(C)C ZINC000012655127 368622424 /nfs/dbraw/zinc/62/24/24/368622424.db2.gz CBZCYXNGRMZJDP-UHFFFAOYSA-N 0 0 299.374 3.216 50 30 CGEARN C=CCNC(=O)[C@H](C)Sc1nc2ccccc2s1 ZINC000012738725 368625501 /nfs/dbraw/zinc/62/55/01/368625501.db2.gz PNCDJVCKQGOWQB-VIFPVBQESA-N 0 0 278.402 3.079 50 30 CGEARN C#CCNC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 ZINC000012985163 368638985 /nfs/dbraw/zinc/63/89/85/368638985.db2.gz JYOVFNXFOROWGB-QGZVFWFLSA-N 0 0 278.355 3.017 50 30 CGEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000013130408 368644231 /nfs/dbraw/zinc/64/42/31/368644231.db2.gz HDSDUHZGXYSYKW-LREOWRDNSA-N 0 0 270.259 3.451 50 30 CGEARN C=CCNC(=O)c1c(OCC)ccc2ccccc21 ZINC000013325921 368649379 /nfs/dbraw/zinc/64/93/79/368649379.db2.gz XCGJLWDNIIMWDM-UHFFFAOYSA-N 0 0 255.317 3.154 50 30 CGEARN O=[N+]([O-])c1ccc(C=Nc2ccc3[nH]cnc3c2)cc1 ZINC000013281257 368649500 /nfs/dbraw/zinc/64/95/00/368649500.db2.gz GIAIZVLMJYQOLZ-OVCLIPMQSA-N 0 0 266.260 3.222 50 30 CGEARN CC(C)(C)c1cc(CCC(=O)NO)cc(C(C)(C)C)c1O ZINC000013510667 368655724 /nfs/dbraw/zinc/65/57/24/368655724.db2.gz SCUCTSXFKMZLNB-UHFFFAOYSA-N 0 0 293.407 3.425 50 30 CGEARN N#Cc1cccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1 ZINC000015518687 368697255 /nfs/dbraw/zinc/69/72/55/368697255.db2.gz ALKYQNXMBOFWRU-GDBMZVCRSA-N 0 0 268.360 3.353 50 30 CGEARN O=C(C=CNc1ccc2c(c1)OCO2)c1ccccc1 ZINC000015722746 368700612 /nfs/dbraw/zinc/70/06/12/368700612.db2.gz YLKCNYLVHRMNQW-HJWRWDBZSA-N 0 0 267.284 3.224 50 30 CGEARN C=CCn1c2ccc(NC(=O)C(C)(C)C)cc2sc1=O ZINC000015865082 368704564 /nfs/dbraw/zinc/70/45/64/368704564.db2.gz NOOIOHSLOIYRFN-UHFFFAOYSA-N 0 0 290.388 3.234 50 30 CGEARN C=CCn1c(=S)[nH]nc1[C@@H]1C[C@H]1c1ccccc1 ZINC000015933422 368705137 /nfs/dbraw/zinc/70/51/37/368705137.db2.gz CMFMXWPZLFNEKY-NWDGAFQWSA-N 0 0 257.362 3.398 50 30 CGEARN Cc1ccc(/C=N/N=c2\sc3ccccc3n2C)cc1 ZINC000016156601 368709091 /nfs/dbraw/zinc/70/90/91/368709091.db2.gz GGASVKTUFUGKHK-UNEKJRSWSA-N 0 0 281.384 3.483 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000014110883 368675715 /nfs/dbraw/zinc/67/57/15/368675715.db2.gz YEVNQKHXLLDNGR-OAHLLOKOSA-N 0 0 298.729 3.154 50 30 CGEARN COc1ccc(NC(=O)CCc2ccccc2C#N)cc1 ZINC000014207574 368678345 /nfs/dbraw/zinc/67/83/45/368678345.db2.gz SCJLARFFNWHNSH-UHFFFAOYSA-N 0 0 280.327 3.138 50 30 CGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc(F)cc1 ZINC000014467021 368682072 /nfs/dbraw/zinc/68/20/72/368682072.db2.gz RZQJEUPJEFFIPS-LLVKDONJSA-N 0 0 285.274 3.070 50 30 CGEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccccc(=O)c1O ZINC000017140038 368728986 /nfs/dbraw/zinc/72/89/86/368728986.db2.gz JQEWCOHNNUNQRQ-JXMROGBWSA-N 0 0 286.714 3.302 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)CCC2 ZINC000019731013 368761884 /nfs/dbraw/zinc/76/18/84/368761884.db2.gz VUICBFMSASQPFL-UHFFFAOYSA-N 0 0 269.735 3.345 50 30 CGEARN N#Cc1ccc(Oc2ccc3c(c2)CCC(=O)N3)cc1 ZINC000019867881 368774651 /nfs/dbraw/zinc/77/46/51/368774651.db2.gz SOCCRDOZGHFXBX-UHFFFAOYSA-N 0 0 264.284 3.235 50 30 CGEARN Cc1cc(C2=NN/C(=N\c3ccccc3)SC2)c(C)[nH]1 ZINC000023622525 368823399 /nfs/dbraw/zinc/82/33/99/368823399.db2.gz KQBZFKAZJHWGDM-UHFFFAOYSA-N 0 0 284.388 3.360 50 30 CGEARN N#Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1 ZINC000025043982 368838608 /nfs/dbraw/zinc/83/86/08/368838608.db2.gz KOZVPFDSKJQQRA-UHFFFAOYSA-N 0 0 293.351 3.098 50 30 CGEARN CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(Cl)cc1 ZINC000025100187 368840493 /nfs/dbraw/zinc/84/04/93/368840493.db2.gz DUPBLJHBASPVDV-UHFFFAOYSA-N 0 0 298.773 3.413 50 30 CGEARN COc1ccc([C@@H]2CCCN2C[C@H](C#N)CCC#N)cc1 ZINC000025227508 368842439 /nfs/dbraw/zinc/84/24/39/368842439.db2.gz KAVMDBDEUVUQQM-YOEHRIQHSA-N 0 0 283.375 3.276 50 30 CGEARN COc1ccc(CNc2oc(CC(C)C)nc2C#N)cc1 ZINC000026779475 368864118 /nfs/dbraw/zinc/86/41/18/368864118.db2.gz DVYUNWVAGWEQDG-UHFFFAOYSA-N 0 0 285.347 3.365 50 30 CGEARN Cc1cccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C ZINC000028744074 368889234 /nfs/dbraw/zinc/88/92/34/368889234.db2.gz WMQKIPMSYXDYFH-PBHICJAKSA-N 0 0 287.407 3.158 50 30 CGEARN N#Cc1ccccc1COc1cccc(-c2nnco2)c1 ZINC000029752322 368898010 /nfs/dbraw/zinc/89/80/10/368898010.db2.gz XICMXKDAPYKMOC-UHFFFAOYSA-N 0 0 277.283 3.187 50 30 CGEARN Cc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1 ZINC000030713412 368904588 /nfs/dbraw/zinc/90/45/88/368904588.db2.gz FBLPQUFEFNKSRN-GXDHUFHOSA-N 0 0 263.296 3.213 50 30 CGEARN N#CC1(c2cccc(C(F)(F)F)c2)CCOCC1 ZINC000034940484 368981609 /nfs/dbraw/zinc/98/16/09/368981609.db2.gz CBJRQBNOPDOQHB-UHFFFAOYSA-N 0 0 255.239 3.277 50 30 CGEARN C=CCOc1ccccc1C(=O)NCc1cccs1 ZINC000032779908 368945182 /nfs/dbraw/zinc/94/51/82/368945182.db2.gz NFANJJQGMSHTEG-UHFFFAOYSA-N 0 0 273.357 3.243 50 30 CGEARN N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccnc2)cc1 ZINC000032779420 368945583 /nfs/dbraw/zinc/94/55/83/368945583.db2.gz RNTHETCJKFXZDS-MRXNPFEDSA-N 0 0 292.342 3.322 50 30 CGEARN N#Cc1cc(NC(=O)/C=C/c2ccco2)ccc1Cl ZINC000032859877 368947422 /nfs/dbraw/zinc/94/74/22/368947422.db2.gz BICSGPMLXZEBNF-GQCTYLIASA-N 0 0 272.691 3.457 50 30 CGEARN COc1ccc(OC)c([C@H](C)NCc2ccccc2C#N)c1 ZINC000032836295 368947434 /nfs/dbraw/zinc/94/74/34/368947434.db2.gz FQFJRIKPLZVGPR-ZDUSSCGKSA-N 0 0 296.370 3.426 50 30 CGEARN COc1cccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000036226916 369014685 /nfs/dbraw/zinc/01/46/85/369014685.db2.gz ZGULPNUHVVOFTI-UHFFFAOYSA-N 0 0 297.314 3.111 50 30 CGEARN Cc1ccc(S(=O)(=O)OCC2CCCCC2)cc1 ZINC000036450536 369022305 /nfs/dbraw/zinc/02/23/05/369022305.db2.gz YZGJDVPXFMTQRZ-UHFFFAOYSA-N 0 0 268.378 3.281 50 30 CGEARN N#Cc1c(F)cccc1NC[C@H](O)c1ccc(Cl)cc1 ZINC000037859937 369119769 /nfs/dbraw/zinc/11/97/69/369119769.db2.gz MTJSKLPWNPOSPU-HNNXBMFYSA-N 0 0 290.725 3.496 50 30 CGEARN CCCCC/C(CC)=N/NS(=O)(=O)c1ccccc1 ZINC000043763543 369257039 /nfs/dbraw/zinc/25/70/39/369257039.db2.gz AISOIJJIVZHVQB-FYWRMAATSA-N 0 0 282.409 3.311 50 30 CGEARN C=CCN(CC=C)CC(=O)Nc1c(CC)cccc1CC ZINC000046438277 369294324 /nfs/dbraw/zinc/29/43/24/369294324.db2.gz BBNDFSQGONKBBN-UHFFFAOYSA-N 0 0 286.419 3.424 50 30 CGEARN N#CCSCC(=O)NC1(c2ccc(Cl)cc2)CCC1 ZINC000048951121 369375950 /nfs/dbraw/zinc/37/59/50/369375950.db2.gz RJFHDRJDEHNOGC-UHFFFAOYSA-N 0 0 294.807 3.092 50 30 CGEARN COc1ccccc1C[C@H](C#N)C(=O)Nc1ccccc1 ZINC000049876788 369420273 /nfs/dbraw/zinc/42/02/73/369420273.db2.gz UWIDYFWGORPCNX-CQSZACIVSA-N 0 0 280.327 3.016 50 30 CGEARN COc1ccc(-c2nc3cc(C#N)ccc3[nH]2)c(F)c1F ZINC000055211939 369513537 /nfs/dbraw/zinc/51/35/37/369513537.db2.gz OQUNKNXEIVTHEN-UHFFFAOYSA-N 0 0 285.253 3.388 50 30 CGEARN Cc1cc([C@@H](C)NC(=O)COc2ccc(C#N)cc2)c(C)o1 ZINC000058192676 369558161 /nfs/dbraw/zinc/55/81/61/369558161.db2.gz RDWGKENSULPKJH-GFCCVEGCSA-N 0 0 298.342 3.024 50 30 CGEARN N#CCCNC(=O)CSCc1cccc2ccccc21 ZINC000058355291 369564531 /nfs/dbraw/zinc/56/45/31/369564531.db2.gz VCSBHQZAJREAOB-UHFFFAOYSA-N 0 0 284.384 3.103 50 30 CGEARN Cn1cccc1[C@H]1CCCN1C(=O)Nc1cccc(C#N)c1 ZINC000058342792 369565155 /nfs/dbraw/zinc/56/51/55/369565155.db2.gz INAZVEQZYYRFOQ-MRXNPFEDSA-N 0 0 294.358 3.266 50 30 CGEARN C[C@H](C#N)CN(C)C(=O)c1occc1-c1ccccc1 ZINC000058421205 369569034 /nfs/dbraw/zinc/56/90/34/369569034.db2.gz QQMZXLDMCGCXIV-GFCCVEGCSA-N 0 0 268.316 3.178 50 30 CGEARN C=CCCC(=O)N1CCO[C@@H](CCCC(C)C)C1 ZINC000065384276 369671470 /nfs/dbraw/zinc/67/14/70/369671470.db2.gz DSDXIMOZTOJLKG-AWEZNQCLSA-N 0 0 253.386 3.006 50 30 CGEARN Cc1ccccc1C(=O)N(CCC#N)[C@@H](C)C1CC1 ZINC000069845871 369773297 /nfs/dbraw/zinc/77/32/97/369773297.db2.gz MEEYLQXNTIVHGG-ZDUSSCGKSA-N 0 0 256.349 3.149 50 30 CGEARN N#CCC[C@@H](C#N)CN1CCC[C@H]1c1ccccc1 ZINC000069743808 369769506 /nfs/dbraw/zinc/76/95/06/369769506.db2.gz ITRJJZPOTPDQDP-HOCLYGCPSA-N 0 0 253.349 3.267 50 30 CGEARN COC(=O)c1ccc(/C=C2/Cc3c(cccc3O)C2=O)cc1 ZINC000069840452 369773897 /nfs/dbraw/zinc/77/38/97/369773897.db2.gz MYNRJHKKPLBHQI-LCYFTJDESA-N 0 0 294.306 3.001 50 30 CGEARN Cc1cc(N2CCCCC2)nc(NCc2ccco2)c1C#N ZINC000071282524 369808082 /nfs/dbraw/zinc/80/80/82/369808082.db2.gz WVHLOISLBXNOHV-UHFFFAOYSA-N 0 0 296.374 3.457 50 30 CGEARN Cc1ccc(-c2ccc(C(=O)NCC#N)c(F)c2)cc1 ZINC000069893582 369774548 /nfs/dbraw/zinc/77/45/48/369774548.db2.gz KQBSFHRWVTUJNR-UHFFFAOYSA-N 0 0 268.291 3.055 50 30 CGEARN C=C(Br)CNC(=O)Nc1ccc(C)s1 ZINC000075412190 369907176 /nfs/dbraw/zinc/90/71/76/369907176.db2.gz GWFUQHWTTLTVFW-UHFFFAOYSA-N 0 0 275.171 3.087 50 30 CGEARN COc1cccc(OC)c1C(=O)/C=C/c1ccco1 ZINC000079671478 369974435 /nfs/dbraw/zinc/97/44/35/369974435.db2.gz OGJQMNRBIMMIQX-CMDGGOBGSA-N 0 0 258.273 3.193 50 30 CGEARN CC(C)Cn1cc(NC(=O)Nc2cccc(C#N)c2)cn1 ZINC000075536853 369912555 /nfs/dbraw/zinc/91/25/55/369912555.db2.gz WXBOMSRUFJAHFS-UHFFFAOYSA-N 0 0 283.335 3.055 50 30 CGEARN N#CCc1cc(OCc2ccccc2)c(F)cc1[N+](=O)[O-] ZINC000085210660 370016579 /nfs/dbraw/zinc/01/65/79/370016579.db2.gz LUNHHPOZZSODQX-UHFFFAOYSA-N 0 0 286.262 3.379 50 30 CGEARN CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)Nc1n[nH]c(C)n1 ZINC000080023661 369981704 /nfs/dbraw/zinc/98/17/04/369981704.db2.gz NHTQDQZWCXAKEJ-DLOVCJGASA-N 0 0 280.372 3.075 50 30 CGEARN CCCn1c2ccccc2nc1CN(C)[C@H](C)CC#N ZINC000093090639 370107976 /nfs/dbraw/zinc/10/79/76/370107976.db2.gz PTKIQSFFMVOWFA-CYBMUJFWSA-N 0 0 270.380 3.180 50 30 CGEARN COCCCC(=O)[C@@H](C#N)c1nc2cc(F)ccc2s1 ZINC000095389710 370181273 /nfs/dbraw/zinc/18/12/73/370181273.db2.gz PVOPKHZAPQAKTO-SNVBAGLBSA-N 0 0 292.335 3.038 50 30 CGEARN C[C@H](NC(=O)c1cccs1)c1cccc(C#N)c1 ZINC000096346413 370211070 /nfs/dbraw/zinc/21/10/70/370211070.db2.gz UXQINKXFFUMYLE-JTQLQIEISA-N 0 0 256.330 3.111 50 30 CGEARN CC(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)cc1 ZINC000097084203 370223611 /nfs/dbraw/zinc/22/36/11/370223611.db2.gz IZXJTELNTOZNCQ-HUUCEWRRSA-N 0 0 271.316 3.128 50 30 CGEARN CCCn1cc(CNc2cc(C#N)ccc2C)cn1 ZINC000097235417 370237073 /nfs/dbraw/zinc/23/70/73/370237073.db2.gz JPOMYHNEYGPPGA-UHFFFAOYSA-N 0 0 254.337 3.085 50 30 CGEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 ZINC000097334374 370238458 /nfs/dbraw/zinc/23/84/58/370238458.db2.gz DXIFNBLJXZHOGP-XQRVVYSFSA-N 0 0 297.266 3.220 50 30 CGEARN CC#C[C@@H](C)OC(=O)COc1ccc(Cl)cc1Cl ZINC000098087205 370264011 /nfs/dbraw/zinc/26/40/11/370264011.db2.gz OJLCOQBXMNAXFY-SECBINFHSA-N 0 0 287.142 3.327 50 30 CGEARN CC#C[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl ZINC000098087206 370264351 /nfs/dbraw/zinc/26/43/51/370264351.db2.gz OJLCOQBXMNAXFY-VIFPVBQESA-N 0 0 287.142 3.327 50 30 CGEARN O=C(C=CNCCc1c[nH]c2ccccc12)C(F)(F)Cl ZINC000100405093 370278248 /nfs/dbraw/zinc/27/82/48/370278248.db2.gz YIEIJHQOFIBKCS-SOFGYWHQSA-N 0 0 298.720 3.214 50 30 CGEARN O=C1C=C(NCc2ccncc2)C[C@@H](c2ccccc2)C1 ZINC000100573766 370280714 /nfs/dbraw/zinc/28/07/14/370280714.db2.gz APOFXXJQEADDCI-MRXNPFEDSA-N 0 0 278.355 3.202 50 30 CGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)C(C)C ZINC000100910290 370284502 /nfs/dbraw/zinc/28/45/02/370284502.db2.gz UIDHXDHFFUMZCV-MSUUIHNZSA-N 0 0 286.400 3.036 50 30 CGEARN CC(=O)C(=NNc1ccc(Cl)cc1)N1CCCCC1 ZINC000101400489 370289176 /nfs/dbraw/zinc/28/91/76/370289176.db2.gz ZSMNUIUEMRJHQU-SAPNQHFASA-N 0 0 279.771 3.140 50 30 CGEARN Cc1cc(C)c(CNC(=O)N2CCC[C@@H](C#N)C2)c(C)c1 ZINC000426589046 372165344 /nfs/dbraw/zinc/16/53/44/372165344.db2.gz NVBHVKFHVOGNML-HNNXBMFYSA-N 0 0 285.391 3.057 50 30 CGEARN C=C(C)C[C@H](C)C(=O)NCC1([C@H](O)c2ccccc2)CC1 ZINC000170597136 372641093 /nfs/dbraw/zinc/64/10/93/372641093.db2.gz AYOQDGJVDCRHMG-GOEBONIOSA-N 0 0 287.403 3.219 50 30 CGEARN Cc1oc(C#N)cc1C(=O)N(Cc1ccccn1)C(C)(C)C ZINC000241316754 189903706 /nfs/dbraw/zinc/90/37/06/189903706.db2.gz LUPZQWZLBZAGDR-UHFFFAOYSA-N 0 0 297.358 3.296 50 30 CGEARN CC(C)c1nc(CNc2ccc(C#N)cn2)cs1 ZINC000301155393 373676644 /nfs/dbraw/zinc/67/66/44/373676644.db2.gz CSJXZQFSNGANBN-UHFFFAOYSA-N 0 0 258.350 3.145 50 30 CGEARN Cc1nc(C(=O)NCCCSc2ccccn2)c(C)o1 ZINC000328598367 374367915 /nfs/dbraw/zinc/36/79/15/374367915.db2.gz LWAVMGSCFXURPB-UHFFFAOYSA-N 0 0 291.376 3.173 50 30 CGEARN Cc1ccc(C#N)cc1N1C(=O)NC2(CCCCCC2)C1=O ZINC000328595076 374368602 /nfs/dbraw/zinc/36/86/02/374368602.db2.gz KBKGWYRHOCGHKQ-UHFFFAOYSA-N 0 0 297.358 3.220 50 30 CGEARN Cc1noc(C)c1COc1ccc(C#N)c(Cl)c1 ZINC000190269363 375488865 /nfs/dbraw/zinc/48/88/65/375488865.db2.gz LGSALMPVYXHVCU-UHFFFAOYSA-N 0 0 262.696 3.396 50 30 CGEARN COC[C@H]1CC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000216362427 376163662 /nfs/dbraw/zinc/16/36/62/376163662.db2.gz QVAKXWLUKOLXJO-AWEZNQCLSA-N 0 0 296.370 3.287 50 30 CGEARN COC(=O)c1cc(C(F)F)c(C#N)cc1Br ZINC000263624628 190071003 /nfs/dbraw/zinc/07/10/03/190071003.db2.gz SCFYBLJZLBEKNP-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN N#CCC[C@H](C#N)CN1CC[C@@H](c2ccc(F)cc2)C1 ZINC000229872716 376475628 /nfs/dbraw/zinc/47/56/28/376475628.db2.gz RTPQQKJXIDEDFK-UKRRQHHQSA-N 0 0 271.339 3.059 50 30 CGEARN Cc1ccsc1C=Nc1ccc(N)c([N+](=O)[O-])c1 ZINC000252461264 377624072 /nfs/dbraw/zinc/62/40/72/377624072.db2.gz LRERYICNKDIZIY-UHFFFAOYSA-N 0 0 261.306 3.298 50 30 CGEARN C[C@H](C#N)COC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000252476965 377625216 /nfs/dbraw/zinc/62/52/16/377625216.db2.gz FTXCBHYTLCJNEF-JIMOISOXSA-N 0 0 263.724 3.146 50 30 CGEARN Clc1cccc(CN=Nc2nccnc2Cl)c1 ZINC000252613147 377641118 /nfs/dbraw/zinc/64/11/18/377641118.db2.gz IYYCNHWDDRXTMX-UHFFFAOYSA-N 0 0 267.119 3.229 50 30 CGEARN N#Cc1c2c(sc1-n1cccc1C=NO)CCCC2 ZINC000252635740 377645275 /nfs/dbraw/zinc/64/52/75/377645275.db2.gz XAHBNRJWZMMMSW-UHFFFAOYSA-N 0 0 271.345 3.097 50 30 CGEARN N#CC1CCC(CNc2nccc(C(F)(F)F)n2)CC1 ZINC000253425077 377692983 /nfs/dbraw/zinc/69/29/83/377692983.db2.gz APOHHPUCZAQYFT-UHFFFAOYSA-N 0 0 284.285 3.237 50 30 CGEARN CCC(C=Nn1cnc2sc(C)c(C)c2c1=O)CC ZINC000254820848 377712809 /nfs/dbraw/zinc/71/28/09/377712809.db2.gz HLHMXPAZMIGVFU-UHFFFAOYSA-N 0 0 277.393 3.345 50 30 CGEARN CCCCC(=O)N1C[C@@H](C)SC1=Nc1cccnc1 ZINC000254813155 377713395 /nfs/dbraw/zinc/71/33/95/377713395.db2.gz CMTDGISLPLLEQR-LLVKDONJSA-N 0 0 277.393 3.223 50 30 CGEARN CC(=NNC(=S)NC1CCCCC1)c1ccccc1 ZINC000254773411 377713705 /nfs/dbraw/zinc/71/37/05/377713705.db2.gz ATYUKSWTBAFSEH-UHFFFAOYSA-N 0 0 275.421 3.207 50 30 CGEARN CC(=NNC(=S)NC1CCCCC1)c1ccc(C)o1 ZINC000254368010 377705860 /nfs/dbraw/zinc/70/58/60/377705860.db2.gz XRUVIUMNXHNTRP-UHFFFAOYSA-N 0 0 279.409 3.109 50 30 CGEARN CON=Cc1ccccc1OCc1ccc(C(=O)OC)cc1 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378398949 /nfs/dbraw/zinc/39/89/49/378398949.db2.gz JMQBPNXULPRZOP-BDSBSODXSA-N 0 0 293.374 3.186 50 30 CGEARN N#Cc1cnccc1/C=C/c1csc([N+](=O)[O-])c1 ZINC000347422848 218229626 /nfs/dbraw/zinc/22/96/26/218229626.db2.gz FOFPAFMCTKANOA-OWOJBTEDSA-N 0 0 257.274 3.093 50 30 CGEARN C#Cc1cc(F)c(NCc2nccn2C(F)F)c(F)c1 ZINC000408514923 380014038 /nfs/dbraw/zinc/01/40/38/380014038.db2.gz FQBHLAYIVYUDHF-UHFFFAOYSA-N 0 0 283.228 3.150 50 30 CGEARN CCCCCCCC(=O)N1CC[C@H]([C@@H](O)C(F)(F)F)C1 ZINC000408520627 380016047 /nfs/dbraw/zinc/01/60/47/380016047.db2.gz ONZJIAAAURJOLQ-WCQYABFASA-N 0 0 295.345 3.119 50 30 CGEARN C=C(C)C(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1 ZINC000000240076 169583740 /nfs/dbraw/zinc/58/37/40/169583740.db2.gz XEECBQGPJWASEA-UHFFFAOYSA-N 0 0 293.322 3.329 50 30 CGEARN CSC1=N/C(=C/c2cccc(F)c2)C(=O)S1 ZINC000000312042 169605297 /nfs/dbraw/zinc/60/52/97/169605297.db2.gz HNPCGFQYDATGBU-RMKNXTFCSA-N 0 0 253.323 3.159 50 30 CGEARN O=C1Nc2ccccc2/C1=C1/Sc2ccccc2C1=O ZINC000000179539 284928972 /nfs/dbraw/zinc/92/89/72/284928972.db2.gz OHCUSBHAJXHOEX-SQFISAMPSA-N 0 0 279.320 3.338 50 30 CGEARN CNC(=O)c1ccccc1Sc1ccccc1C#N ZINC000004091205 184531409 /nfs/dbraw/zinc/53/14/09/184531409.db2.gz CPIDUGMDWOKSSY-UHFFFAOYSA-N 0 0 268.341 3.069 50 30 CGEARN Cc1ccc(C)c(C(=O)Nc2ccccc2C#N)c1 ZINC000000514747 169659998 /nfs/dbraw/zinc/65/99/98/169659998.db2.gz JKAIBMOSAWXWAK-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN CC(=O)NCc1ccc(C(=O)/C=C/c2ccccc2)s1 ZINC000009254442 260035470 /nfs/dbraw/zinc/03/54/70/260035470.db2.gz ZEKFPUMUKGLQPZ-VQHVLOKHSA-N 0 0 285.368 3.280 50 30 CGEARN C=CCc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc21 ZINC000000619271 169676505 /nfs/dbraw/zinc/67/65/05/169676505.db2.gz BFBNJCRFLCGEHP-UHFFFAOYSA-N 0 0 297.354 3.194 50 30 CGEARN N#Cc1cccc(SCc2nc(-c3ccoc3)no2)c1 ZINC000095412698 184972103 /nfs/dbraw/zinc/97/21/03/184972103.db2.gz GCYOCLYQEATJHP-UHFFFAOYSA-N 0 0 283.312 3.494 50 30 CGEARN C[C@@H](NCC#N)[C@@H](C)c1ccccc1C(F)(F)F ZINC000185809486 533342001 /nfs/dbraw/zinc/34/20/01/533342001.db2.gz ADPRRPQBNVHICM-NXEZZACHSA-N 0 0 256.271 3.311 50 30 CGEARN COc1cc(C=NNc2ccccc2)cc(OC)c1OC ZINC000003899199 533482567 /nfs/dbraw/zinc/48/25/67/533482567.db2.gz FPYVUFDALHDCCF-GZTJUZNOSA-N 0 0 286.331 3.158 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)/C=C\c1ccc(F)cc1 ZINC000096543656 533497797 /nfs/dbraw/zinc/49/77/97/533497797.db2.gz WAWIWMJBXASHJD-UITAMQMPSA-N 0 0 297.285 3.325 50 30 CGEARN N#Cc1ccccc1-c1ccc(Cn2ccnc2)cc1 ZINC000012505409 391929399 /nfs/dbraw/zinc/92/93/99/391929399.db2.gz KLHYBHXZYOJIEU-UHFFFAOYSA-N 0 0 259.312 3.470 50 30 CGEARN N#C[C@@H](C(=O)CCC1CCCC1)C(=O)NC1CCCCC1 ZINC000050678766 392065260 /nfs/dbraw/zinc/06/52/60/392065260.db2.gz CHEOIUAFWVWWOH-HNNXBMFYSA-N 0 0 290.407 3.115 50 30 CGEARN CCCN(CC#N)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000058396483 392114476 /nfs/dbraw/zinc/11/44/76/392114476.db2.gz QDOLEZKPIMCBCO-UHFFFAOYSA-N 0 0 285.174 3.298 50 30 CGEARN Cc1nn(C(C)C)c(C)c1C(=O)/C=C\c1cccnc1 ZINC000096297141 392246249 /nfs/dbraw/zinc/24/62/49/392246249.db2.gz MRQYVBLXRISAIH-FPLPWBNLSA-N 0 0 269.348 3.372 50 30 CGEARN COc1ccc([C@H](NCC#N)c2ccc(F)cc2)cc1 ZINC000071892996 392192778 /nfs/dbraw/zinc/19/27/78/392192778.db2.gz JNPWQOZGYXLBIX-MRXNPFEDSA-N 0 0 270.307 3.037 50 30 CGEARN O=C(/C=C\c1cccnc1)c1cccc(N2CCCC2=O)c1 ZINC000096920188 392258923 /nfs/dbraw/zinc/25/89/23/392258923.db2.gz AQUFGOUMLAWOSE-HJWRWDBZSA-N 0 0 292.338 3.105 50 30 CGEARN N#CCCC[S@](=O)Cc1cccc2ccccc21 ZINC000097164040 392262437 /nfs/dbraw/zinc/26/24/37/392262437.db2.gz XUXFQJHCIVIOTE-GOSISDBHSA-N 0 0 257.358 3.392 50 30 CGEARN C#C[C@H](NC(=O)Cc1ccc2c(c1)CCC2)C(C)C ZINC000328589309 392676577 /nfs/dbraw/zinc/67/65/77/392676577.db2.gz AFZNUPKJWRBTIP-INIZCTEOSA-N 0 0 255.361 3.332 50 30 CGEARN CC(C)n1ccnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000091444741 135070253 /nfs/dbraw/zinc/07/02/53/135070253.db2.gz YBINLTKSZQSLFO-UHFFFAOYSA-N 0 0 295.390 3.115 50 30 CGEARN CCCCCCCC(=O)Nc1cc(C(N)=O)ccc1F ZINC000102993421 397647980 /nfs/dbraw/zinc/64/79/80/397647980.db2.gz SUQZXWIJTLNETA-UHFFFAOYSA-N 0 0 280.343 3.224 50 30 CGEARN O=[N+]([O-])C(C=NC1CCCCC1)=CNC1CCCCC1 ZINC000108557936 397652994 /nfs/dbraw/zinc/65/29/94/397652994.db2.gz PMCXUFNANQZJOY-OZFCMSLCSA-N 0 0 279.384 3.430 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(O)c2)c(OC)c1 ZINC000008322395 397603864 /nfs/dbraw/zinc/60/38/64/397603864.db2.gz MMJHQICOQQTKCA-VQHVLOKHSA-N 0 0 284.311 3.306 50 30 CGEARN CCOc1ccccc1/C=C/C(=O)c1cn(C)nc1C ZINC000047380261 397632533 /nfs/dbraw/zinc/63/25/33/397632533.db2.gz DGAAJDHUYHACPY-MDZDMXLPSA-N 0 0 270.332 3.023 50 30 CGEARN COc1ccc(/C=C\C(=O)c2ccccc2N)cc1OC ZINC000211222389 397666515 /nfs/dbraw/zinc/66/65/15/397666515.db2.gz DNLBNDYWSIFCME-CLFYSBASSA-N 0 0 283.327 3.182 50 30 CGEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(C(C)C)cc2)C1=O ZINC000002076722 169773996 /nfs/dbraw/zinc/77/39/96/169773996.db2.gz LAEKNIVSTWWDKJ-XNTDXEJSSA-N 0 0 299.370 3.160 50 30 CGEARN C#CCN1C(=O)S/C(=C\c2c(F)cccc2Cl)C1=O ZINC000002099688 169774278 /nfs/dbraw/zinc/77/42/78/169774278.db2.gz UMCVUUOKWKOPFQ-XFFZJAGNSA-N 0 0 295.722 3.149 50 30 CGEARN C=C(C)Cn1c(CCNC(=O)CCC)nc2ccccc21 ZINC000002460901 169792849 /nfs/dbraw/zinc/79/28/49/169792849.db2.gz CPFGPUAFTKEMPZ-UHFFFAOYSA-N 0 0 285.391 3.071 50 30 CGEARN C=C(C)CC[C@@](C)(C#N)[C@](C#N)(CCC#N)C(=O)OCC ZINC000003075419 169853020 /nfs/dbraw/zinc/85/30/20/169853020.db2.gz AQOAUAUVDATSIL-HOTGVXAUSA-N 0 0 287.363 3.249 50 30 CGEARN N#C[C@@H](OC(=O)c1ccccc1)c1ccc(F)cc1 ZINC000003122994 169858156 /nfs/dbraw/zinc/85/81/56/169858156.db2.gz PJIJVEYVUVAQII-CQSZACIVSA-N 0 0 255.248 3.247 50 30 CGEARN Cc1cccc(Nc2nnc(SCC#N)s2)c1 ZINC000003274190 169874407 /nfs/dbraw/zinc/87/44/07/169874407.db2.gz XNFIAXXTXROXST-UHFFFAOYSA-N 0 0 262.363 3.206 50 30 CGEARN CC(C)c1nc(C#N)c(N=NCc2ccccc2)o1 ZINC000004276505 169952245 /nfs/dbraw/zinc/95/22/45/169952245.db2.gz DZUSJAUGPJXQLP-CXUHLZMHSA-N 0 0 254.293 3.116 50 30 CGEARN Cc1sc2ncnc(N=NCc3ccncc3)c2c1C ZINC000004349503 169961028 /nfs/dbraw/zinc/96/10/28/169961028.db2.gz HSPAMXONNGWTJV-CNHKJKLMSA-N 0 0 283.360 3.149 50 30 CGEARN C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccco1)C2 ZINC000004488721 169972484 /nfs/dbraw/zinc/97/24/84/169972484.db2.gz ISSJKOPBGXJRBJ-NSHDSACASA-N 0 0 299.326 3.172 50 30 CGEARN COc1ccc(/N=C/c2cccc(OC)c2O)cc1 ZINC000004670362 169995812 /nfs/dbraw/zinc/99/58/12/169995812.db2.gz YYMVRDPHQOMSFJ-MHWRWJLKSA-N 0 0 257.289 3.160 50 30 CGEARN Cc1ccc(C(=O)C=CNc2ccc(N(C)C)cc2)o1 ZINC000004677162 169997168 /nfs/dbraw/zinc/99/71/68/169997168.db2.gz YNTOJUHGKIADEH-ZHACJKMWSA-N 0 0 270.332 3.463 50 30 CGEARN C=CCOc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004857177 170031499 /nfs/dbraw/zinc/03/14/99/170031499.db2.gz WJJWUPWRGMFYGV-UHFFFAOYSA-N 0 0 298.298 3.412 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004868914 170033979 /nfs/dbraw/zinc/03/39/79/170033979.db2.gz LQGSVNWTFWVKIE-UHFFFAOYSA-N 0 0 298.298 3.412 50 30 CGEARN Cc1cc(C)nc(N=NCc2c[nH]c3ccccc23)n1 ZINC000004871594 170034830 /nfs/dbraw/zinc/03/48/30/170034830.db2.gz CEGFJRNYMWHXAD-RQZCQDPDSA-N 0 0 265.320 3.021 50 30 CGEARN CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N ZINC000004905310 170039197 /nfs/dbraw/zinc/03/91/97/170039197.db2.gz CZDQBQPGKXHNLW-UHFFFAOYSA-N 0 0 267.288 3.103 50 30 CGEARN O=[N+]([O-])c1cccc(/C=N/N=C\c2ccccc2)c1 ZINC000004947470 170044087 /nfs/dbraw/zinc/04/40/87/170044087.db2.gz YMRXKECRZRJHML-MBKDJOQRSA-N 0 0 253.261 3.048 50 30 CGEARN Oc1ccc(C=NNc2cccc3cccnc32)c(O)c1 ZINC000005008891 170054796 /nfs/dbraw/zinc/05/47/96/170054796.db2.gz XHFHISCLVHPFPB-VCHYOVAHSA-N 0 0 279.299 3.092 50 30 CGEARN COCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000005254591 170080063 /nfs/dbraw/zinc/08/00/63/170080063.db2.gz OFINLXZSYLAUKW-UHFFFAOYSA-N 0 0 281.311 3.062 50 30 CGEARN Cc1ccc(CC(=O)Nc2ccccc2C#N)c(C)c1 ZINC000005268020 170081411 /nfs/dbraw/zinc/08/14/11/170081411.db2.gz UPYXBORAOWZUMA-UHFFFAOYSA-N 0 0 264.328 3.356 50 30 CGEARN N#Cc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1 ZINC000005512211 170106382 /nfs/dbraw/zinc/10/63/82/170106382.db2.gz CUTIUYUYNROMHV-UHFFFAOYSA-N 0 0 288.253 3.412 50 30 CGEARN COC(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000005526234 170108478 /nfs/dbraw/zinc/10/84/78/170108478.db2.gz CVFLYMLSNYFCKU-UHFFFAOYSA-N 0 0 264.350 3.457 50 30 CGEARN CCOc1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000005569005 170114756 /nfs/dbraw/zinc/11/47/56/170114756.db2.gz MJAAFFAMJVFUGK-UHFFFAOYSA-N 0 0 293.322 3.304 50 30 CGEARN Cc1cc(F)ccc1NC(=O)c1cccc(C#N)c1 ZINC000005617635 170120210 /nfs/dbraw/zinc/12/02/10/170120210.db2.gz UGHSMRRMNUSNLM-UHFFFAOYSA-N 0 0 254.264 3.258 50 30 CGEARN C=CCc1ccccc1OCc1n[nH]c(=S)n1CC=C ZINC000005685791 170129046 /nfs/dbraw/zinc/12/90/46/170129046.db2.gz BPESHTCZHMDJBL-UHFFFAOYSA-N 0 0 287.388 3.434 50 30 CGEARN CCCCc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1 ZINC000005870144 170148941 /nfs/dbraw/zinc/14/89/41/170148941.db2.gz BWRDWZMTGISINW-UHFFFAOYSA-N 0 0 297.406 3.494 50 30 CGEARN C=CCn1c(COc2c(C)cccc2C)n[nH]c1=S ZINC000005981852 170165452 /nfs/dbraw/zinc/16/54/52/170165452.db2.gz NBRXYPZLJOTPCB-UHFFFAOYSA-N 0 0 275.377 3.323 50 30 CGEARN C[C@@]1(CO)CSC(Nc2ccc(Cl)c(Cl)c2)=N1 ZINC000006482239 170204809 /nfs/dbraw/zinc/20/48/09/170204809.db2.gz RTXFDLVSQPQFGA-LLVKDONJSA-N 0 0 291.203 3.068 50 30 CGEARN Cc1nnc(S[C@H](C)C#N)n1C1CCCCC1 ZINC000006582041 170215763 /nfs/dbraw/zinc/21/57/63/170215763.db2.gz SJNFQRBUJWYIJZ-SECBINFHSA-N 0 0 250.371 3.096 50 30 CGEARN C#CC(CC)(CC)NC(=O)Nc1ccc(OC)c(OC)c1 ZINC000006741647 170237326 /nfs/dbraw/zinc/23/73/26/170237326.db2.gz JAGSDVMMCDIZLW-UHFFFAOYSA-N 0 0 290.363 3.017 50 30 CGEARN C=CCSc1nnc(NC(=O)c2ccccc2F)s1 ZINC000006836779 170247935 /nfs/dbraw/zinc/24/79/35/170247935.db2.gz CKAITFIKGGXPLA-UHFFFAOYSA-N 0 0 295.364 3.208 50 30 CGEARN C[C@H](C#N)OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000008230910 170325981 /nfs/dbraw/zinc/32/59/81/170325981.db2.gz NBFYJEKMFROBDS-SNVBAGLBSA-N 0 0 268.316 3.116 50 30 CGEARN COc1ccc(NC(=S)Nc2ccccc2)cn1 ZINC000008687630 170345805 /nfs/dbraw/zinc/34/58/05/170345805.db2.gz CYDVWTRMIJXEDE-UHFFFAOYSA-N 0 0 259.334 3.120 50 30 CGEARN C=CCOc1ccc(C(=O)OCC)cc1Br ZINC000008723246 170349654 /nfs/dbraw/zinc/34/96/54/170349654.db2.gz LBCFMRYOPCGPOR-UHFFFAOYSA-N 0 0 285.137 3.191 50 30 CGEARN C=CCc1c(C)[nH]c2ccc(Br)cc2c1=O ZINC000008741141 170353294 /nfs/dbraw/zinc/35/32/94/170353294.db2.gz ZDMUEXMESAGKQQ-UHFFFAOYSA-N 0 0 278.149 3.328 50 30 biogenic CGEARN COC(=O)[C@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000009355854 170373590 /nfs/dbraw/zinc/37/35/90/170373590.db2.gz PZYQNNPFRWEICW-HZPDHXFCSA-N 0 0 265.312 3.251 50 30 CGEARN N#Cc1ccccc1-c1ccccc1C(=O)NC1CC1 ZINC000009834322 170386263 /nfs/dbraw/zinc/38/62/63/170386263.db2.gz NDVYHLBYYDVCRD-UHFFFAOYSA-N 0 0 262.312 3.117 50 30 CGEARN Cc1cc(C(=O)OCc2ccc(C#N)cc2F)c(C)o1 ZINC000011229592 170416536 /nfs/dbraw/zinc/41/65/36/170416536.db2.gz QEXBWYOGYIRDMR-UHFFFAOYSA-N 0 0 273.263 3.264 50 30 CGEARN C=CCc1cc(C(=O)NCCC(C)C)ccc1OC ZINC000012382208 170482753 /nfs/dbraw/zinc/48/27/53/170482753.db2.gz OYVOVNMJPZMYHY-UHFFFAOYSA-N 0 0 261.365 3.200 50 30 CGEARN N#Cc1ccccc1NC(=O)c1ccc(F)cc1F ZINC000019486005 170812301 /nfs/dbraw/zinc/81/23/01/170812301.db2.gz AUWXAZXEBMVOHS-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN COC(=O)c1ccc(CN(C)c2cccc(F)c2C#N)cc1 ZINC000030521862 171617680 /nfs/dbraw/zinc/61/76/80/171617680.db2.gz JXRQSZUPHFTSDQ-UHFFFAOYSA-N 0 0 298.317 3.120 50 30 CGEARN C=CC[C@@H](C(=O)NC)c1ccc(Cl)c(Cl)c1 ZINC000036040037 172429687 /nfs/dbraw/zinc/42/96/87/172429687.db2.gz YEJJORIZBUVWAE-SECBINFHSA-N 0 0 258.148 3.399 50 30 CGEARN CN(Cc1cccc(F)c1)c1ccc(C#N)cc1F ZINC000036886667 172782219 /nfs/dbraw/zinc/78/22/19/172782219.db2.gz UOANMVLUHZTNGO-UHFFFAOYSA-N 0 0 258.271 3.473 50 30 CGEARN N#Cc1cccc(C(=O)N2CC[C@@H](c3ccccc3)C2)c1 ZINC000038566900 174146912 /nfs/dbraw/zinc/14/69/12/174146912.db2.gz KEHKRLDINQDTSQ-QGZVFWFLSA-N 0 0 276.339 3.188 50 30 CGEARN C=CCn1cnnc1SCc1ccccc1Cl ZINC000039976140 174181205 /nfs/dbraw/zinc/18/12/05/174181205.db2.gz FEMDBPUAYLEZSF-UHFFFAOYSA-N 0 0 265.769 3.410 50 30 CGEARN C#Cc1cccc(NC(=O)c2nccc3ccccc32)c1 ZINC000043513161 175061746 /nfs/dbraw/zinc/06/17/46/175061746.db2.gz CCPVCDFYOAKGHK-UHFFFAOYSA-N 0 0 272.307 3.468 50 30 CGEARN C=CCNC(=O)Nc1nc2c(s1)CCc1ccccc1-2 ZINC000044224840 175154695 /nfs/dbraw/zinc/15/46/95/175154695.db2.gz HODXTAUGIOKMLQ-UHFFFAOYSA-N 0 0 285.372 3.216 50 30 CGEARN N#Cc1ccc(N2CCN(c3ccccc3F)CC2)c(F)c1 ZINC000057985286 175604686 /nfs/dbraw/zinc/60/46/86/175604686.db2.gz IYUQHRORIOKABB-UHFFFAOYSA-N 0 0 299.324 3.163 50 30 CGEARN CC(C)c1c(Cl)nc2c(C#N)cnn2c1Cl ZINC000071476345 176187089 /nfs/dbraw/zinc/18/70/89/176187089.db2.gz NCBAYMMSPQYNTG-UHFFFAOYSA-N 0 0 255.108 3.031 50 30 CGEARN N#CC1(C(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)CCCC1 ZINC000076918518 177132926 /nfs/dbraw/zinc/13/29/26/177132926.db2.gz NJFMZADGLHYSMX-ZIAGYGMSSA-N 0 0 288.778 3.396 50 30 CGEARN C=CCCCNc1cccc(NC(=O)OCCOC)c1 ZINC000077245562 177239016 /nfs/dbraw/zinc/23/90/16/177239016.db2.gz KFCKHQXAYUXHSN-UHFFFAOYSA-N 0 0 278.352 3.260 50 30 CGEARN N#Cc1cc(Cl)ccc1NCCCOC1CCOCC1 ZINC000078338763 177333591 /nfs/dbraw/zinc/33/35/91/177333591.db2.gz IWCMFQFFTCLFDB-UHFFFAOYSA-N 0 0 294.782 3.209 50 30 CGEARN C[C@H](SCC(=O)NCCC#N)c1ccccc1Cl ZINC000049065064 416465478 /nfs/dbraw/zinc/46/54/78/416465478.db2.gz USCCXLBXGMZVKS-JTQLQIEISA-N 0 0 282.796 3.164 50 30 CGEARN Cn1cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cn1 ZINC000049151488 416466623 /nfs/dbraw/zinc/46/66/23/416466623.db2.gz OIKRUFHQASOIEU-AATRIKPKSA-N 0 0 280.249 3.335 50 30 CGEARN CC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1 ZINC000048517122 416453766 /nfs/dbraw/zinc/45/37/66/416453766.db2.gz OJPRVLMIODDVAV-UHFFFAOYSA-N 0 0 287.363 3.289 50 30 CGEARN CC(C)(C)CC(=O)[C@@H](C#N)C(=O)NCc1ccccc1 ZINC000048540714 416454691 /nfs/dbraw/zinc/45/46/91/416454691.db2.gz WUUGOMVEYXWEIQ-CYBMUJFWSA-N 0 0 272.348 3.288 50 30 CGEARN CON=C1C[C@@H](C)Cc2nnc(-c3ccccc3)cc21 ZINC000245240036 262663970 /nfs/dbraw/zinc/66/39/70/262663970.db2.gz JZPWLDSMRBRIEB-NSHDSACASA-N 0 0 267.332 3.076 50 30 CGEARN O=C(C[C@@H]1C[C@H]1c1ccccc1)N[C@@H]1CCCNC1=O ZINC000328905465 263899292 /nfs/dbraw/zinc/89/92/92/263899292.db2.gz KAMLUJROGUXYBK-MELADBBJSA-N 0 0 272.348 3.256 50 30 CGEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1O ZINC000018148757 275434847 /nfs/dbraw/zinc/43/48/47/275434847.db2.gz XEKQNUHMRZRXLT-UHFFFAOYSA-N 0 0 263.300 3.102 50 30 CGEARN C=C(C)Cn1cnc2c3cc4c(nc3sc2c1=O)CCC4 ZINC000040267609 275739433 /nfs/dbraw/zinc/73/94/33/275739433.db2.gz ZDYPSAXNGCIKAG-UHFFFAOYSA-N 0 0 297.383 3.071 50 30 CGEARN CNc1ccc([N+](=O)[O-])cc1NC=C1CCCCC1=O ZINC000004981775 277044539 /nfs/dbraw/zinc/04/45/39/277044539.db2.gz OJOMWENAWQZWPQ-MDZDMXLPSA-N 0 0 275.308 3.075 50 30 CGEARN COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000037266818 277194636 /nfs/dbraw/zinc/19/46/36/277194636.db2.gz HSOGYVWGYYRZBY-UHFFFAOYSA-N 0 0 284.281 3.192 50 30 CGEARN COc1c(Br)cc(C#N)cc1Br ZINC000000115137 277360981 /nfs/dbraw/zinc/36/09/81/277360981.db2.gz BUGMOVRSBPGSOS-UHFFFAOYSA-N 0 0 290.942 3.092 50 30 CGEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1cccs1)O2 ZINC000011865216 278749703 /nfs/dbraw/zinc/74/97/03/278749703.db2.gz LQXUNCXJKRJKOX-GHXNOFRVSA-N 0 0 258.298 3.378 50 30 CGEARN Cc1cccc2c1C(=O)N(C)[C@@H](c1cccc(C#N)c1)N2 ZINC000065607367 278933771 /nfs/dbraw/zinc/93/37/71/278933771.db2.gz HUEPOPRVAARZOA-INIZCTEOSA-N 0 0 277.327 3.063 50 30 CGEARN C[C@@H]1c2ccsc2CCN1c1ncccc1C#N ZINC000044874449 279144429 /nfs/dbraw/zinc/14/44/29/279144429.db2.gz MTAHURBUUDPIAI-SNVBAGLBSA-N 0 0 255.346 3.138 50 30 CGEARN CC[C@@H](C)n1c(N)c(C#N)c2nc3ccccc3nc21 ZINC000000390238 280131326 /nfs/dbraw/zinc/13/13/26/280131326.db2.gz AYOXTXAYTRGWES-SECBINFHSA-N 0 0 265.320 3.009 50 30 CGEARN Cc1c(-c2ccccc2)sc2ncn(CCC#N)c(=O)c12 ZINC000005291322 280195863 /nfs/dbraw/zinc/19/58/63/280195863.db2.gz OYJLQSXKBWCPTO-UHFFFAOYSA-N 0 0 295.367 3.347 50 30 CGEARN Cc1c(C#N)c(=O)oc2c(Cl)cc(Br)cc12 ZINC000000057781 280200998 /nfs/dbraw/zinc/20/09/98/280200998.db2.gz MXUUEWIHAROHII-UHFFFAOYSA-N 0 0 298.523 3.389 50 30 CGEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1 ZINC000003908628 280375978 /nfs/dbraw/zinc/37/59/78/280375978.db2.gz ZSSNHLJWIDWUJU-UHFFFAOYSA-N 0 0 287.344 3.047 50 30 CGEARN Cc1ccc(NC(=O)C#Cc2ccccc2)cc1F ZINC000006742440 280885122 /nfs/dbraw/zinc/88/51/22/280885122.db2.gz RKDJJFOFIQLNRU-UHFFFAOYSA-N 0 0 253.276 3.124 50 30 CGEARN Cc1ccc2c(c1)C(=NNc1ccccc1C)C(=O)N2 ZINC000101110703 281050423 /nfs/dbraw/zinc/05/04/23/281050423.db2.gz WOZIFPFVBISVEJ-UHFFFAOYSA-N 0 0 265.316 3.072 50 30 CGEARN Cc1ccccc1/C=C1\Oc2cc(O)ccc2C1=O ZINC000016740609 281332606 /nfs/dbraw/zinc/33/26/06/281332606.db2.gz CZOCXZAWZDBDCZ-NVNXTCNLSA-N 0 0 252.269 3.317 50 30 biogenic CGEARN C[C@@H]1CN([C@@H](C#N)c2c(F)cccc2Cl)C[C@@H](C)O1 ZINC000020413023 297068778 /nfs/dbraw/zinc/06/87/78/297068778.db2.gz UOCKKCZEJIIUNV-BREBYQMCSA-N 0 0 282.746 3.153 50 30 CGEARN N#CC1(C(=O)N2CCC[C@@]3(CC=CCC3)C2)CCCC1 ZINC000114434775 294782034 /nfs/dbraw/zinc/78/20/34/294782034.db2.gz VVCMJFBHGFAHMY-INIZCTEOSA-N 0 0 272.392 3.419 50 30 CGEARN N#CC[C@H]1CCCN1c1ncnc2sc3c(c21)CCCC3 ZINC000048346078 294811886 /nfs/dbraw/zinc/81/18/86/294811886.db2.gz ZIJZKYBOKUGGPW-LLVKDONJSA-N 0 0 298.415 3.453 50 30 CGEARN N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1 ZINC000000520236 303177357 /nfs/dbraw/zinc/17/73/57/303177357.db2.gz UVNAKEUHQWSNFY-UHFFFAOYSA-N 0 0 286.747 3.016 50 30 CGEARN N#CCCC[S@](=O)c1nc(-c2ccc(F)cc2)cs1 ZINC000187062072 327707780 /nfs/dbraw/zinc/70/77/80/327707780.db2.gz WJCNSBNTOVMSQS-IBGZPJMESA-N 0 0 294.376 3.361 50 30 CGEARN CCSCC[C@H](C)N(C)C(=O)C1(C#N)CCCC1 ZINC000188919391 327762128 /nfs/dbraw/zinc/76/21/28/327762128.db2.gz CLMWRYGZSNNERA-LBPRGKRZSA-N 0 0 268.426 3.060 50 30 CGEARN CCn1c2ccccc2c2nnc(SCCCC#N)nc21 ZINC000005490587 326815785 /nfs/dbraw/zinc/81/57/85/326815785.db2.gz PGIKDEFGFDRDJL-UHFFFAOYSA-N 0 0 297.387 3.395 50 30 CGEARN CCCCC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000043763484 328754443 /nfs/dbraw/zinc/75/44/43/328754443.db2.gz FAUUNQYMGKBNJY-FYWRMAATSA-N 0 0 282.409 3.230 50 30 CGEARN Cc1cc(C)nc(Sc2ccc(NC(=O)CC#N)cc2)n1 ZINC000153529056 329528470 /nfs/dbraw/zinc/52/84/70/329528470.db2.gz OUIKPRAJPYDYSG-UHFFFAOYSA-N 0 0 298.371 3.097 50 30 CGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CCCC1 ZINC000089878909 330388236 /nfs/dbraw/zinc/38/82/36/330388236.db2.gz GXQDDLWDPQRDMD-UHFFFAOYSA-N 0 0 291.354 3.109 50 30 CGEARN COc1ccc(CSCc2ccccn2)cc1C#N ZINC000096494704 533733113 /nfs/dbraw/zinc/73/31/13/533733113.db2.gz DGFYKGGVEMUXPJ-UHFFFAOYSA-N 0 0 270.357 3.395 50 30 CGEARN C[C@H]1CCc2sc(NC(=O)C3CC3)c(C#N)c2C1 ZINC000004071723 533787172 /nfs/dbraw/zinc/78/71/72/533787172.db2.gz SSTBQXVINJNSPP-QMMMGPOBSA-N 0 0 260.362 3.093 50 30 CGEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)CC ZINC000100910287 518345088 /nfs/dbraw/zinc/34/50/88/518345088.db2.gz OWVOBBRHBPIHOL-ZCXUNETKSA-N 0 0 294.379 3.327 50 30 CGEARN C=CCN(CC#Cc1ccccc1)C(=O)c1cnccc1C ZINC000055325153 518744930 /nfs/dbraw/zinc/74/49/30/518744930.db2.gz YIPMUJSMABCLJC-UHFFFAOYSA-N 0 0 290.366 3.070 50 30 CGEARN C=CCNC(=O)N(C)[C@H](c1cccc(F)c1)c1ccccn1 ZINC000069812218 518903797 /nfs/dbraw/zinc/90/37/97/518903797.db2.gz ZEVWPTDZTLSNGC-MRXNPFEDSA-N 0 0 299.349 3.138 50 30 CGEARN C=CCOc1cccc(CN(CC)C(=O)CCSC)c1 ZINC000055575947 519053290 /nfs/dbraw/zinc/05/32/90/519053290.db2.gz CIDSZTKPENDRCB-UHFFFAOYSA-N 0 0 293.432 3.353 50 30 CGEARN Cc1oc(/N=C/c2ccc([N+](=O)[O-])s2)c(C#N)c1C ZINC000100251812 534535989 /nfs/dbraw/zinc/53/59/89/534535989.db2.gz OBUWBYUCPDRDGT-MKMNVTDBSA-N 0 0 275.289 3.488 50 30 CGEARN CNC(=S)N=NCc1ccccc1OCc1ccccc1 ZINC000005236925 523670698 /nfs/dbraw/zinc/67/06/98/523670698.db2.gz MQXOUUADXSRTGA-WQRHYEAKSA-N 0 0 299.399 3.105 50 30 CGEARN C[C@@H](C#N)CNC(=O)C1(Sc2ccccc2)CCCC1 ZINC000071909769 526236684 /nfs/dbraw/zinc/23/66/84/526236684.db2.gz JRPFLTUZGTWIJO-ZDUSSCGKSA-N 0 0 288.416 3.367 50 30 CGEARN C=C(Cl)CN1CCC(C(=O)Nc2ccc(F)cc2)CC1 ZINC000096483325 526884310 /nfs/dbraw/zinc/88/43/10/526884310.db2.gz YMQFQTFDKJUCET-UHFFFAOYSA-N 0 0 296.773 3.229 50 30 CGEARN CC1CCN(C(=O)CSc2ccc(C#N)cc2F)CC1 ZINC000098013154 528220350 /nfs/dbraw/zinc/22/03/50/528220350.db2.gz AJIKWBMNHDDVHQ-UHFFFAOYSA-N 0 0 292.379 3.048 50 30 CGEARN CCON=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000254398938 640910460 /nfs/dbraw/zinc/91/04/60/640910460.db2.gz OJSPVLTWWVXHAK-UHFFFAOYSA-N 0 0 260.249 3.225 50 30 CGEARN CCOc1ccc(CN=Nc2nncc3ccccc32)cc1 ZINC000254760433 640914479 /nfs/dbraw/zinc/91/44/79/640914479.db2.gz YKBYDLJJUPPLAP-UHFFFAOYSA-N 0 0 292.342 3.475 50 30 CGEARN C[C@@H](C(=O)NCc1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000000471335 640925589 /nfs/dbraw/zinc/92/55/89/640925589.db2.gz DHDQISJPMDMKMY-LLVKDONJSA-N 0 0 285.303 3.250 50 30 CGEARN C=CCCC(=O)NC[C@@H](O)c1ccc(-c2ccco2)cc1 ZINC000667647560 799728998 /nfs/dbraw/zinc/72/89/98/799728998.db2.gz HRKXRTULTSRZST-OAHLLOKOSA-N 0 0 285.343 3.062 50 30 CGEARN N#Cc1ccc(COC(=O)/C=C\c2cccs2)cc1 ZINC000096465005 230378383 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/nfs/dbraw/zinc/97/68/95/368976895.db2.gz PNRVLDBOBANDBQ-UHFFFAOYSA-N 0 0 275.254 3.294 50 30 CGEARN Brc1ccccc1CN=Nc1nccs1 ZINC000031854293 368919614 /nfs/dbraw/zinc/91/96/14/368919614.db2.gz QZSZUVLUNKHIIG-QPEQYQDCSA-N 0 0 282.166 3.352 50 30 CGEARN C=CCNC(=O)c1cccnc1-c1c[nH]c2c1cccc2C ZINC000032551081 368936158 /nfs/dbraw/zinc/93/61/58/368936158.db2.gz QDXSVUURDTVFKF-UHFFFAOYSA-N 0 0 291.354 3.454 50 30 CGEARN COc1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1 ZINC000032912659 368952505 /nfs/dbraw/zinc/95/25/05/368952505.db2.gz QOJMFRDSDQRGBT-LBPRGKRZSA-N 0 0 295.342 3.450 50 30 CGEARN CC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1 ZINC000036232607 369013572 /nfs/dbraw/zinc/01/35/72/369013572.db2.gz GQOHSFKJLDWCBN-UHFFFAOYSA-N 0 0 284.281 3.192 50 30 CGEARN O=C(C[n+]1cccc2cccc([O-])c21)c1ccc(Cl)cc1 ZINC000036381158 369018393 /nfs/dbraw/zinc/01/83/93/369018393.db2.gz OJPANTQOEPBZMS-UHFFFAOYSA-O 0 0 298.749 3.369 50 30 CGEARN N#Cc1c(F)cccc1NC[C@@H](O)c1ccc(Cl)cc1 ZINC000037859938 369119263 /nfs/dbraw/zinc/11/92/63/369119263.db2.gz MTJSKLPWNPOSPU-OAHLLOKOSA-N 0 0 290.725 3.496 50 30 CGEARN C#CCOC[C@H]1CCCN(C(=O)[C@@H](CC)c2ccccc2)C1 ZINC000049031673 369382354 /nfs/dbraw/zinc/38/23/54/369382354.db2.gz VIHAIMUEENCAEW-WMZOPIPTSA-N 0 0 299.414 3.069 50 30 CGEARN CC(C)OCc1ccc(CNc2ccc(C#N)cn2)cc1 ZINC000048356397 369343621 /nfs/dbraw/zinc/34/36/21/369343621.db2.gz WYYSCACMMZHZNE-UHFFFAOYSA-N 0 0 281.359 3.490 50 30 CGEARN N#Cc1ccc(F)c(CN2CCN(c3ccccc3)CC2)c1 ZINC000053944013 369490782 /nfs/dbraw/zinc/49/07/82/369490782.db2.gz FQYAIBGINDCGJD-UHFFFAOYSA-N 0 0 295.361 3.020 50 30 CGEARN CC(C)Oc1nnc(SCc2ccccc2C#N)s1 ZINC000058201154 369558235 /nfs/dbraw/zinc/55/82/35/369558235.db2.gz MUGMFJYJQHICDU-UHFFFAOYSA-N 0 0 291.401 3.489 50 30 CGEARN CCc1ccc([C@@H](C)NC(=O)N2CCC(C#N)CC2)cc1 ZINC000058249040 369560419 /nfs/dbraw/zinc/56/04/19/369560419.db2.gz ONKJXZSMMKITEW-CYBMUJFWSA-N 0 0 285.391 3.255 50 30 CGEARN O=C(Cc1ccccc1)C(Cl)=NNc1ccccc1 ZINC000059531525 369580740 /nfs/dbraw/zinc/58/07/40/369580740.db2.gz PLUCGSVOUKMDMO-SDXDJHTJSA-N 0 0 272.735 3.463 50 30 CGEARN N#Cc1cc(F)cc(-c2n[nH]c(Cc3ccccc3)n2)c1 ZINC000065375155 369670327 /nfs/dbraw/zinc/67/03/27/369670327.db2.gz CKLMOEHMYLXSJL-UHFFFAOYSA-N 0 0 278.290 3.073 50 30 CGEARN C#CCN(C(=O)c1ccnc(Cl)c1)C1CCCCC1 ZINC000065777001 369687046 /nfs/dbraw/zinc/68/70/46/369687046.db2.gz BWBPTPJYSSDSSA-UHFFFAOYSA-N 0 0 276.767 3.143 50 30 CGEARN C=C[C@H]1CC(=O)O[C@H]2[C@@H]1[C@H](OCc1ccccc1)C2(C)C ZINC000071786840 369811667 /nfs/dbraw/zinc/81/16/67/369811667.db2.gz ZGYMAHZWTAHESG-HJWJTTGWSA-N 0 0 286.371 3.346 50 30 CGEARN N#CCCN(CCc1ccccn1)Cc1ccc(F)cc1 ZINC000069897043 369775319 /nfs/dbraw/zinc/77/53/19/369775319.db2.gz QOEAKLQFZHZUTC-UHFFFAOYSA-N 0 0 283.350 3.179 50 30 CGEARN CCS[C@H]1CCC[C@@H](NC(=O)C2(C#N)CCCC2)C1 ZINC000075093916 369895622 /nfs/dbraw/zinc/89/56/22/369895622.db2.gz FTUYKIULJVEFFO-OLZOCXBDSA-N 0 0 280.437 3.251 50 30 CGEARN Cc1nnc([C@@H](Nc2ccc(C#N)c(Cl)c2)C(C)C)[nH]1 ZINC000089497054 370042494 /nfs/dbraw/zinc/04/24/94/370042494.db2.gz VMZGEJLGAMXDQS-ZDUSSCGKSA-N 0 0 289.770 3.447 50 30 CGEARN FC(F)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000080588442 369992546 /nfs/dbraw/zinc/99/25/46/369992546.db2.gz QDWBWHGTTUZIIT-UHFFFAOYSA-N 0 0 250.060 3.059 50 30 CGEARN Cc1ccc([C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])s1 ZINC000095414844 370185597 /nfs/dbraw/zinc/18/55/97/370185597.db2.gz CNMIEOJHCXHIRG-SECBINFHSA-N 0 0 288.332 3.405 50 30 CGEARN CC(C)n1ccnc1C1CCN(c2ncccc2C#N)CC1 ZINC000095385026 370180525 /nfs/dbraw/zinc/18/05/25/370180525.db2.gz YXLLBRZNIDDQTN-UHFFFAOYSA-N 0 0 295.390 3.115 50 30 CGEARN O=C1N/C(=N\C2CCCC2)S/C1=C/c1cccc(F)c1 ZINC000096295728 370211078 /nfs/dbraw/zinc/21/10/78/370211078.db2.gz FZENKOFITITDPK-UKTHLTGXSA-N 0 0 290.363 3.328 50 30 CGEARN COC(=O)c1cccc(-c2cccc(C#N)c2)c1OC ZINC000097757028 370253145 /nfs/dbraw/zinc/25/31/45/370253145.db2.gz HOCSKVAWJCEIAU-UHFFFAOYSA-N 0 0 267.284 3.020 50 30 CGEARN Cc1ccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)o1 ZINC000095418910 370187160 /nfs/dbraw/zinc/18/71/60/370187160.db2.gz SXWKERLXLIECHH-UHFFFAOYSA-N 0 0 294.380 3.493 50 30 CGEARN COc1ccc(CNc2c(C#N)cccc2OC)cc1 ZINC000095495769 370199522 /nfs/dbraw/zinc/19/95/22/370199522.db2.gz AZRZUSNFWXXKED-UHFFFAOYSA-N 0 0 268.316 3.188 50 30 CGEARN C=CCN(Cc1ccccc1F)C(=O)c1ccccn1 ZINC000095953905 370201963 /nfs/dbraw/zinc/20/19/63/370201963.db2.gz VIRNSUYWVRJIBB-UHFFFAOYSA-N 0 0 270.307 3.049 50 30 CGEARN Oc1ccc2ccccc2c1/C=N/C[C@H]1CCCO1 ZINC000100039988 370270588 /nfs/dbraw/zinc/27/05/88/370270588.db2.gz YDNZNCPBDSCZFD-VVBXCHJUSA-N 0 0 255.317 3.143 50 30 CGEARN N#Cc1ccc(F)c(Cn2cnc3cc(F)c(F)cc32)c1 ZINC000131880266 371135766 /nfs/dbraw/zinc/13/57/66/371135766.db2.gz OMFQHVODWLPAML-UHFFFAOYSA-N 0 0 287.244 3.374 50 30 CGEARN Fc1ccc(OC(C(F)(F)F)C(F)(F)F)nc1 ZINC000169725460 372631332 /nfs/dbraw/zinc/63/13/32/372631332.db2.gz QPYKGNNBJPPLDJ-UHFFFAOYSA-N 0 0 263.112 3.093 50 30 CGEARN CCO[C@@H]1C[C@H]1C(=O)NC1(C#N)CCC(C(C)(C)C)CC1 ZINC000170597545 372641240 /nfs/dbraw/zinc/64/12/40/372641240.db2.gz JPVWLNNGRDSECF-YXXKGXSTSA-N 0 0 292.423 3.026 50 30 CGEARN CC(C)(C#N)CCCn1nc(-c2ccccc2)ccc1=O ZINC000177255720 373670698 /nfs/dbraw/zinc/67/06/98/373670698.db2.gz FLHVUPFWAQLKRJ-UHFFFAOYSA-N 0 0 281.359 3.240 50 30 CGEARN CC[C@@](C)(C#N)SC(=S)n1nc(C)cc1C ZINC000526058677 375890803 /nfs/dbraw/zinc/89/08/03/375890803.db2.gz YLQFEMAFHJDHDH-NSHDSACASA-N 0 0 253.396 3.058 50 30 CGEARN CN(C(=O)c1ccc(F)c(Cl)c1)c1ncccc1C#N ZINC000195559459 376112016 /nfs/dbraw/zinc/11/20/16/376112016.db2.gz WASFEYARUBTUSP-UHFFFAOYSA-N 0 0 289.697 3.022 50 30 CGEARN Cc1cc(NCCCCC#N)ncc1Br ZINC000225518329 376314811 /nfs/dbraw/zinc/31/48/11/376314811.db2.gz UJZVHHWCIGCMMQ-UHFFFAOYSA-N 0 0 268.158 3.258 50 30 CGEARN COC(=O)c1cc(C#N)c(Br)cc1C(F)F ZINC000263624884 190071212 /nfs/dbraw/zinc/07/12/12/190071212.db2.gz UWNRVVUCJCUJCG-UHFFFAOYSA-N 0 0 290.063 3.045 50 30 CGEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccco2)cc1 ZINC000252429454 377622321 /nfs/dbraw/zinc/62/23/21/377622321.db2.gz QTDPFMQEMAEIJH-UHFFFAOYSA-N 0 0 284.344 3.017 50 30 CGEARN N#Cc1cccc(N=Cc2ccccc2[N+](=O)[O-])c1 ZINC000252461949 377623652 /nfs/dbraw/zinc/62/36/52/377623652.db2.gz OPQCNQJASCKRAH-UHFFFAOYSA-N 0 0 251.245 3.217 50 30 CGEARN COc1ccc(C=Nc2ccc(O)cc2)cc1OC ZINC000252612975 377640897 /nfs/dbraw/zinc/64/08/97/377640897.db2.gz IYEYNXRUMDCYGJ-UHFFFAOYSA-N 0 0 257.289 3.160 50 30 CGEARN CCOc1cc(C=NO)cc(Cl)c1OC(C)C ZINC000252588592 377641672 /nfs/dbraw/zinc/64/16/72/377641672.db2.gz ACUPAPLUUKEMDI-UHFFFAOYSA-N 0 0 257.717 3.334 50 30 CGEARN Cc1cccc(C(=O)Oc2ccc(C=NO)cc2)c1 ZINC000252627800 377642804 /nfs/dbraw/zinc/64/28/04/377642804.db2.gz SBSNFTNBYLAUII-UHFFFAOYSA-N 0 0 255.273 3.022 50 30 CGEARN CCOc1ccc(N=C(C)CC)c([C@H]2COC(=O)C2=N)c1 ZINC000252626707 377642890 /nfs/dbraw/zinc/64/28/90/377642890.db2.gz REBNIRGKGFXDMB-CYBMUJFWSA-N 0 0 288.347 3.248 50 30 CGEARN CC(=NNC(=S)Nc1cccc(C)c1)c1ccco1 ZINC000252640760 377644692 /nfs/dbraw/zinc/64/46/92/377644692.db2.gz YXBMEJZXEJQXFN-UHFFFAOYSA-N 0 0 273.361 3.299 50 30 CGEARN CCOC(=O)c1[nH]c2ccc(C)cc2c1[NH+]=C(C)N(C)C ZINC000252635659 377645640 /nfs/dbraw/zinc/64/56/40/377645640.db2.gz WZCMVJLPLZEZLZ-UHFFFAOYSA-N 0 0 287.363 3.265 50 30 CGEARN CC(=O)c1cc(C(=O)N(CCC#N)C(C)(C)C)ccc1C ZINC000253432030 377693609 /nfs/dbraw/zinc/69/36/09/377693609.db2.gz IMQCYWIYDJAPIM-UHFFFAOYSA-N 0 0 286.375 3.352 50 30 CGEARN COc1ccc2c(c1)CCCC2=NOCc1cnoc1C ZINC000254387309 377705673 /nfs/dbraw/zinc/70/56/73/377705673.db2.gz STLIQDZUBAGNIF-UHFFFAOYSA-N 0 0 286.331 3.249 50 30 CGEARN O=C1c2ccccc2OC/C1=C/c1ccc2c(c1)CCO2 ZINC000255107486 377732733 /nfs/dbraw/zinc/73/27/33/377732733.db2.gz HKHZFISEQSUPMC-UVTDQMKNSA-N 0 0 278.307 3.280 50 30 CGEARN COc1ccccc1C(C)=NN=c1[nH]c2ccccc2[nH]1 ZINC000254593107 377710939 /nfs/dbraw/zinc/71/09/39/377710939.db2.gz KBJSURQUTYACQX-UHFFFAOYSA-N 0 0 280.331 3.408 50 30 CGEARN Cc1ccc([C@H](C)N(C)c2cnc(C#N)cn2)c(C)c1 ZINC000274605339 378860722 /nfs/dbraw/zinc/86/07/22/378860722.db2.gz OASFHBVJRRFRHO-ZDUSSCGKSA-N 0 0 266.348 3.163 50 30 CGEARN COc1ccc([C@@H]2CC(=O)C=C(NCC(C)C)C2)cc1 ZINC000000177122 169565235 /nfs/dbraw/zinc/56/52/35/169565235.db2.gz BCNQHYJWFIYQCP-AWEZNQCLSA-N 0 0 273.376 3.271 50 30 CGEARN CSc1sc(C(=O)c2ccccc2)c(N)c1C#N ZINC000000335281 169609815 /nfs/dbraw/zinc/60/98/15/169609815.db2.gz JZBHTUZPSRFSMV-UHFFFAOYSA-N 0 0 274.370 3.155 50 30 CGEARN C=CCn1c(SCC(=C)C)nc2ccccc2c1=O ZINC000000348737 169614340 /nfs/dbraw/zinc/61/43/40/169614340.db2.gz RLUJKGBVRWUJMM-UHFFFAOYSA-N 0 0 272.373 3.251 50 30 CGEARN C=CCN(CC=C)C(=O)Nc1cc(C)ccc1OC ZINC000000396541 169629582 /nfs/dbraw/zinc/62/95/82/169629582.db2.gz UENVWQHRNWHJGX-UHFFFAOYSA-N 0 0 260.337 3.210 50 30 CGEARN COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1 ZINC000000434243 169639438 /nfs/dbraw/zinc/63/94/38/169639438.db2.gz HZDGZAXBWMQSSX-UHFFFAOYSA-N 0 0 278.307 3.243 50 30 CGEARN O=C1c2ccc(O)cc2O/C1=C\c1ccc(F)cc1 ZINC000000539425 285015928 /nfs/dbraw/zinc/01/59/28/285015928.db2.gz LRUJRAQGJJEHMX-AUWJEWJLSA-N 0 0 256.232 3.148 50 30 biogenic CGEARN O=C1c2ccccc2C(=O)C1=Cc1ccc([N+](=O)[O-])s1 ZINC000000069980 285019543 /nfs/dbraw/zinc/01/95/43/285019543.db2.gz NYTVEPJBVXWRLT-UHFFFAOYSA-N 0 0 285.280 3.119 50 30 CGEARN O=C1c2ccccc2C/C1=C/c1cnn2ccccc12 ZINC000096034880 285023596 /nfs/dbraw/zinc/02/35/96/285023596.db2.gz SRMGJBDWRJPFMI-RAXLEYEMSA-N 0 0 260.296 3.157 50 30 CGEARN O=C1c2ccccc2OC/C1=C\c1ccc(O)cc1 ZINC000003637289 285024990 /nfs/dbraw/zinc/02/49/90/285024990.db2.gz NIGIWYGQQJWVST-FMIVXFBMSA-N 0 0 252.269 3.051 50 30 CGEARN CCn1nc(C)c(/C=C2/Cc3ccccc3C2=O)c1C ZINC000096297221 256888760 /nfs/dbraw/zinc/88/87/60/256888760.db2.gz QNNOOHCNGOZGEP-UVTDQMKNSA-N 0 0 266.344 3.342 50 30 CGEARN C[C@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1 ZINC000001213563 169691656 /nfs/dbraw/zinc/69/16/56/169691656.db2.gz SFECSRDBATWEHZ-BXZUDYATSA-N 0 0 283.327 3.040 50 30 CGEARN N#C[C@@H](c1cccc(Cl)c1)c1ccc(Cl)nn1 ZINC000001396394 169700935 /nfs/dbraw/zinc/70/09/35/169700935.db2.gz FBAMRNDHGNNZTF-JTQLQIEISA-N 0 0 264.115 3.439 50 30 CGEARN Oc1ccc(Br)cc1/C=N/c1ccccn1 ZINC000000101108 285384062 /nfs/dbraw/zinc/38/40/62/285384062.db2.gz RXKWERDYZGNGDB-OVCLIPMQSA-N 0 0 277.121 3.300 50 30 CGEARN C#CCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O ZINC000000981393 391911716 /nfs/dbraw/zinc/91/17/16/391911716.db2.gz VMGVWIOFFQMQMA-FMIVXFBMSA-N 0 0 289.381 3.078 50 30 CGEARN Cc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000005237232 391923167 /nfs/dbraw/zinc/92/31/67/391923167.db2.gz FTNXSZQYNDQSOQ-LFIBNONCSA-N 0 0 269.373 3.316 50 30 CGEARN CCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1 ZINC000059616712 392120277 /nfs/dbraw/zinc/12/02/77/392120277.db2.gz GGGAUKJMGVJEEA-UHFFFAOYSA-N 0 0 294.370 3.241 50 30 CGEARN O=C(/C=C\c1ccc(-n2cncn2)cc1)c1ccsc1 ZINC000096297168 392246399 /nfs/dbraw/zinc/24/63/99/392246399.db2.gz GEZJTQRXYRTFBR-UTCJRWHESA-N 0 0 281.340 3.225 50 30 CGEARN COc1cc(C(=O)/C=C\c2ccnn2C)ccc1SC ZINC000096402545 392249122 /nfs/dbraw/zinc/24/91/22/392249122.db2.gz KWTJCKFASNFIAZ-WAYWQWQTSA-N 0 0 288.372 3.047 50 30 CGEARN CC(=O)NCc1ccc(C(=O)/C=C\c2ccccc2)s1 ZINC000096930476 392258615 /nfs/dbraw/zinc/25/86/15/392258615.db2.gz ZEKFPUMUKGLQPZ-CLFYSBASSA-N 0 0 285.368 3.280 50 30 CGEARN Cc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(C)o3)C2=O)o1 ZINC000025197125 292040091 /nfs/dbraw/zinc/04/00/91/292040091.db2.gz NXJTUBNGGDODQD-SFGFDRCGSA-N 0 0 297.354 3.471 50 30 CGEARN Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(F)cc2)c1 ZINC000103503965 397649004 /nfs/dbraw/zinc/64/90/04/397649004.db2.gz NHTDUHBNKQTXMZ-OAHLLOKOSA-N 0 0 296.301 3.095 50 30 CGEARN Cc1cccc(NC(=O)[C@H](C#N)C(=O)CC(C)(C)C)c1 ZINC000103504037 397649157 /nfs/dbraw/zinc/64/91/57/397649157.db2.gz IWVYAKBTNFPMBA-CYBMUJFWSA-N 0 0 272.348 3.079 50 30 CGEARN COc1cc(/C=C2/COc3ccccc3C2=O)cc(OC)c1 ZINC000096767420 286190339 /nfs/dbraw/zinc/19/03/39/286190339.db2.gz AOGAIFCFZLCDKS-QPEQYQDCSA-N 0 0 296.322 3.363 50 30 CGEARN C[C@H]1CC2=C(C[C@H]1/C=N/NC(N)=S)C(C)(C)CCC2 ZINC000008828810 299737584 /nfs/dbraw/zinc/73/75/84/299737584.db2.gz PPGJRHGXTKDCPC-ZOUGUFAYSA-N 0 0 279.453 3.358 50 30 biogenic CGEARN COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1 ZINC000013112104 286300798 /nfs/dbraw/zinc/30/07/98/286300798.db2.gz CYIBANLEFHOOJL-UHFFFAOYSA-N 0 0 273.376 3.100 50 30 CGEARN COc1ccc2ccccc2c1/C=C1\C(=O)C2CCN1CC2 ZINC000032541283 286434695 /nfs/dbraw/zinc/43/46/95/286434695.db2.gz NAKVBCOIZHSAEM-SFQUDFHCSA-N 0 0 293.366 3.484 50 30 CGEARN O=C(/C=C/c1ccccc1)OCC#Cc1ccccc1 ZINC000001713802 169748739 /nfs/dbraw/zinc/74/87/39/169748739.db2.gz CTFXGKKESWKQJA-BUHFOSPRSA-N 0 0 262.308 3.295 50 30 CGEARN COCCNc1oc(-c2cccc3ccccc32)nc1C#N ZINC000002428126 169791615 /nfs/dbraw/zinc/79/16/15/169791615.db2.gz LUXIMORQEQHSAY-UHFFFAOYSA-N 0 0 293.326 3.425 50 30 CGEARN C=CCn1c2ccccc2nc1[C@@H](C)NC(=O)C(C)(C)C ZINC000002460883 169792859 /nfs/dbraw/zinc/79/28/59/169792859.db2.gz KSKSELBSLVFFQA-GFCCVEGCSA-N 0 0 285.391 3.446 50 30 CGEARN C=CCNC(=S)Nc1ccc(C)cc1OC(F)F ZINC000002809083 169833752 /nfs/dbraw/zinc/83/37/52/169833752.db2.gz JVMRTBJXXHYMBJ-UHFFFAOYSA-N 0 0 272.320 3.069 50 30 CGEARN C[C@@H](Oc1ccc(Cl)cc1)c1ccnc2c(C#N)cnn21 ZINC000003016198 169849772 /nfs/dbraw/zinc/84/97/72/169849772.db2.gz OOLFIQUTIDAPJT-SNVBAGLBSA-N 0 0 298.733 3.394 50 30 CGEARN C=CCCN1c2ccccc2C(c2ccccc2)=NCC1=O ZINC000003138546 169859736 /nfs/dbraw/zinc/85/97/36/169859736.db2.gz MCNMQKWTHDFDLU-UHFFFAOYSA-N 0 0 290.366 3.447 50 30 CGEARN C[C@H]1CSC(Nc2cccc(C(F)(F)F)c2)=N1 ZINC000004262875 169950410 /nfs/dbraw/zinc/95/04/10/169950410.db2.gz KTRPOKUCUNGELK-ZETCQYMHSA-N 0 0 260.284 3.418 50 30 CGEARN N#Cc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1 ZINC000004576255 169985551 /nfs/dbraw/zinc/98/55/51/169985551.db2.gz KTVLQIZNBMYHHR-DHDCSXOGSA-N 0 0 292.269 3.042 50 30 CGEARN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000004785969 170017328 /nfs/dbraw/zinc/01/73/28/170017328.db2.gz JBOCJBPPKFFPHW-NTUHNPAUSA-N 0 0 288.288 3.244 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000004843332 170029018 /nfs/dbraw/zinc/02/90/18/170029018.db2.gz FHSUZWURZZIPFL-UHFFFAOYSA-N 0 0 278.311 3.375 50 30 CGEARN Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)c1 ZINC000004857895 170031604 /nfs/dbraw/zinc/03/16/04/170031604.db2.gz NLGUCPHSBLUZPH-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN COc1ccc(CNC=CC(=O)c2ccc(F)cc2)cc1 ZINC000004949442 170044508 /nfs/dbraw/zinc/04/45/08/170044508.db2.gz KPLZVVASBSQJFI-ZHACJKMWSA-N 0 0 285.318 3.321 50 30 CGEARN Cc1[nH]c(=O)c(C(=O)/C=C/c2ccco2)c2c1CCCC2 ZINC000004954980 170045179 /nfs/dbraw/zinc/04/51/79/170045179.db2.gz KBNJJQWKLIVDJO-CMDGGOBGSA-N 0 0 283.327 3.051 50 30 CGEARN Cc1ncc(CO)c(/C=N/c2ccc(F)c(Cl)c2)c1O ZINC000005110592 170067244 /nfs/dbraw/zinc/06/72/44/170067244.db2.gz WFKQPGWIZLSQOQ-NGYBGAFCSA-N 0 0 294.713 3.131 50 30 CGEARN C=C(C)[C@H]1CC=C(C)[C@](O)(CSc2nccn2C)C1 ZINC000005130584 170069239 /nfs/dbraw/zinc/06/92/39/170069239.db2.gz MEKGYPNHDQNOLM-DZGCQCFKSA-N 0 0 278.421 3.176 50 30 CGEARN CCc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1 ZINC000005172708 170073776 /nfs/dbraw/zinc/07/37/76/170073776.db2.gz BYDFLNWBSHHKHP-UHFFFAOYSA-N 0 0 278.355 3.393 50 30 CGEARN CN(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 ZINC000005190386 170074929 /nfs/dbraw/zinc/07/49/29/170074929.db2.gz SFWMAECAGJABFJ-UHFFFAOYSA-N 0 0 258.365 3.438 50 30 CGEARN Cc1cc(C)cc(-c2nnc(SCCC#N)o2)c1 ZINC000005219331 170076964 /nfs/dbraw/zinc/07/69/64/170076964.db2.gz QJZGUUDRHOHCBQ-UHFFFAOYSA-N 0 0 259.334 3.359 50 30 CGEARN NC(=NOCc1ccc(Cl)c(Cl)c1)c1ccncc1 ZINC000005248698 170079340 /nfs/dbraw/zinc/07/93/40/170079340.db2.gz LASCSLZLCBURNB-UHFFFAOYSA-N 0 0 296.157 3.226 50 30 CGEARN COc1ccccc1[C@H](C)NC(=O)c1ccc(C#N)cc1 ZINC000005510815 170105699 /nfs/dbraw/zinc/10/56/99/170105699.db2.gz CVKUUMVVDZTBOC-LBPRGKRZSA-N 0 0 280.327 3.058 50 30 CGEARN CCCCc1c(C)c(OC[C@@H]2CO2)cc(C)c1OC(C)=O ZINC000005591154 170117053 /nfs/dbraw/zinc/11/70/53/170117053.db2.gz PGPJYWABEZRJDU-AWEZNQCLSA-N 0 0 292.375 3.349 50 30 CGEARN O=C([O-])C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 ZINC000005734084 170135465 /nfs/dbraw/zinc/13/54/65/170135465.db2.gz LRMJTCXLVASRQJ-ZHACJKMWSA-O 0 0 296.371 3.444 50 30 CGEARN N#C[C@H](Sc1nc[nH]n1)c1ccc(Cl)cc1Cl ZINC000005762768 170138484 /nfs/dbraw/zinc/13/84/84/170138484.db2.gz MOWUVMNTDQYVAV-VIFPVBQESA-N 0 0 285.159 3.468 50 30 CGEARN C=CCOc1ccc(-c2cc(C(F)(F)F)[nH]c(=O)n2)cc1 ZINC000005847454 170146814 /nfs/dbraw/zinc/14/68/14/170146814.db2.gz POEPOFYJGPGECJ-UHFFFAOYSA-N 0 0 296.248 3.433 50 30 CGEARN N#Cc1ccc(CSc2nnc3n2CCCCC3)cc1 ZINC000006098076 170176166 /nfs/dbraw/zinc/17/61/66/170176166.db2.gz DRGZPSCDQHFSKH-UHFFFAOYSA-N 0 0 284.388 3.168 50 30 CGEARN COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 ZINC000006432881 170201054 /nfs/dbraw/zinc/20/10/54/170201054.db2.gz HCODGRNWIHKGNS-JXMROGBWSA-N 0 0 254.285 3.297 50 30 CGEARN CCn1ncc(/C=C/C(=O)c2ccc(C)cc2)c1C ZINC000006556016 170212582 /nfs/dbraw/zinc/21/25/82/170212582.db2.gz FQUKIOLMFGSSMS-MDZDMXLPSA-N 0 0 254.333 3.416 50 30 CGEARN C=CCN(C(=O)CCSC)c1nc2c(s1)CCCC2 ZINC000006583038 170215736 /nfs/dbraw/zinc/21/57/36/170215736.db2.gz CBPDPYJETLGPSC-UHFFFAOYSA-N 0 0 296.461 3.294 50 30 CGEARN Cc1ccccc1COC(=O)c1ccc(C#N)cc1 ZINC000006638341 170220878 /nfs/dbraw/zinc/22/08/78/170220878.db2.gz UJRDQFUGYWQRSF-UHFFFAOYSA-N 0 0 251.285 3.224 50 30 CGEARN N#Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000007608745 170293124 /nfs/dbraw/zinc/29/31/24/170293124.db2.gz KOUNPDGIKKWSCH-UHFFFAOYSA-N 0 0 270.719 3.142 50 30 CGEARN N#Cc1cccc(C(=O)Nc2cccc3ncccc32)c1 ZINC000007757849 170301001 /nfs/dbraw/zinc/30/10/01/170301001.db2.gz RQTNEKQJJKEOMM-UHFFFAOYSA-N 0 0 273.295 3.359 50 30 CGEARN C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccn1 ZINC000008053722 170316619 /nfs/dbraw/zinc/31/66/19/170316619.db2.gz ZCGOPSOCMIMPJC-JTQLQIEISA-N 0 0 268.276 3.035 50 30 CGEARN CCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N ZINC000008227389 170326110 /nfs/dbraw/zinc/32/61/10/170326110.db2.gz TUVQVBWORRTUIT-SOFGYWHQSA-N 0 0 299.330 3.166 50 30 CGEARN COc1cc(/C=C/C(=O)c2cccc(O)c2)ccc1O ZINC000008322391 170331098 /nfs/dbraw/zinc/33/10/98/170331098.db2.gz FKAOVEGIBNDGIP-FNORWQNLSA-N 0 0 270.284 3.003 50 30 CGEARN COc1ccc(C)cc1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000008348015 170332730 /nfs/dbraw/zinc/33/27/30/170332730.db2.gz CMHSFYNAMCYUTC-UHFFFAOYSA-N 0 0 294.354 3.148 50 30 CGEARN N#Cc1cccc(Nc2ncnc3ccsc32)c1 ZINC000008720871 170349407 /nfs/dbraw/zinc/34/94/07/170349407.db2.gz NGCJLDPOSFVOQY-UHFFFAOYSA-N 0 0 252.302 3.307 50 30 CGEARN O=[N+]([O-])c1ccc(/C=C/C=N/c2ccccn2)cc1 ZINC000008733418 170352016 /nfs/dbraw/zinc/35/20/16/170352016.db2.gz MVGQRZYKEAGYCG-RHHLNSGZSA-N 0 0 253.261 3.406 50 30 CGEARN C[C@@H]1CCCCN1C(=S)NCCc1ccccc1 ZINC000008828846 170356724 /nfs/dbraw/zinc/35/67/24/170356724.db2.gz BGACHBUKILWTGD-CYBMUJFWSA-N 0 0 262.422 3.389 50 30 aggregator CGEARN C[C@@H](SCc1cccc(C#N)c1)C(=O)NC(C)(C)C ZINC000009219130 170367100 /nfs/dbraw/zinc/36/71/00/170367100.db2.gz AMVJOGANRLBAQV-LLVKDONJSA-N 0 0 276.405 3.095 50 30 CGEARN C=CCOc1ccc(C(=O)Nc2onc3c2CCCC3)cc1 ZINC000009305177 170370906 /nfs/dbraw/zinc/37/09/06/170370906.db2.gz INPPRQJBBBQVLR-UHFFFAOYSA-N 0 0 298.342 3.371 50 30 CGEARN CN(C)c1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 ZINC000009315242 170371424 /nfs/dbraw/zinc/37/14/24/170371424.db2.gz WOYBCJKERNLSPE-LFYBBSHMSA-N 0 0 267.328 3.354 50 30 CGEARN N#Cc1ccc(NC(=O)CCc2ccccc2F)cc1 ZINC000009691770 170384266 /nfs/dbraw/zinc/38/42/66/170384266.db2.gz KJBQKEWLDHLNCR-UHFFFAOYSA-N 0 0 268.291 3.269 50 30 CGEARN C=CCNC(=O)c1cc2cc(Cl)ccc2nc1C ZINC000011770932 170440529 /nfs/dbraw/zinc/44/05/29/170440529.db2.gz UWJPGTVLTPGUGI-UHFFFAOYSA-N 0 0 260.724 3.112 50 30 CGEARN N#Cc1ccccc1-c1ccc(CN2CCCC2=O)cc1 ZINC000012505673 170491607 /nfs/dbraw/zinc/49/16/07/170491607.db2.gz CFZQSGWUWLNOLG-UHFFFAOYSA-N 0 0 276.339 3.348 50 30 CGEARN N#Cc1ccc(OS(=O)(=O)c2cccs2)c(Cl)c1 ZINC000015335544 170663559 /nfs/dbraw/zinc/66/35/59/170663559.db2.gz RBQDAFPDHNFECE-UHFFFAOYSA-N 0 0 299.760 3.041 50 30 CGEARN COc1ccc(OCc2ccccc2C#N)c(C(C)=O)c1 ZINC000015552387 170670172 /nfs/dbraw/zinc/67/01/72/170670172.db2.gz YOSRFOHTVOUGBG-UHFFFAOYSA-N 0 0 281.311 3.348 50 30 CGEARN COc1ccccc1NC(=S)Nc1ccccn1 ZINC000018203579 170747810 /nfs/dbraw/zinc/74/78/10/170747810.db2.gz BHHLCPFNFSARSO-UHFFFAOYSA-N 0 0 259.334 3.120 50 30 CGEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1F ZINC000023543472 171423495 /nfs/dbraw/zinc/42/34/95/171423495.db2.gz WBBZCPUDMTWPHQ-LLVKDONJSA-N 0 0 268.291 3.188 50 30 CGEARN COc1ccc(OC)c(C(=O)/C=C\c2ccc(C#N)cc2)c1 ZINC000033472245 171805009 /nfs/dbraw/zinc/80/50/09/171805009.db2.gz INUPHHDMRWBZIG-CLFYSBASSA-N 0 0 293.322 3.472 50 30 CGEARN CN(C)C(=O)c1cccc(CNc2cccc(F)c2C#N)c1 ZINC000036394649 172632228 /nfs/dbraw/zinc/63/22/28/172632228.db2.gz RTKWTTWWGWONIW-UHFFFAOYSA-N 0 0 297.333 3.011 50 30 CGEARN Cc1ccc(C[C@H](C#N)Sc2nncs2)cc1 ZINC000039976030 174180715 /nfs/dbraw/zinc/18/07/15/174180715.db2.gz OCRWGGCYSMECBE-LLVKDONJSA-N 0 0 261.375 3.074 50 30 CGEARN CC(=O)N(C)Cc1cccc(NCc2ccc(C#N)cc2)c1 ZINC000040520368 174309621 /nfs/dbraw/zinc/30/96/21/174309621.db2.gz CTKMHGIDFBSFIH-UHFFFAOYSA-N 0 0 293.370 3.149 50 30 CGEARN CC[C@@H]1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319039 175524009 /nfs/dbraw/zinc/52/40/09/175524009.db2.gz BDOLJZYNDVOOKX-OAHLLOKOSA-N 0 0 295.386 3.304 50 30 CGEARN N#Cc1ccc(OC(F)(F)F)cc1Br ZINC000054965070 175565958 /nfs/dbraw/zinc/56/59/58/175565958.db2.gz KQXCJMGFMNVWGL-UHFFFAOYSA-N 0 0 266.016 3.219 50 30 CGEARN N#CCN(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000071185199 176059891 /nfs/dbraw/zinc/05/98/91/176059891.db2.gz ITHHHUFTGQDSFA-UHFFFAOYSA-N 0 0 286.356 3.049 50 30 CGEARN N#Cc1cccc(-c2nccn2-c2ccc3c[nH]nc3c2)c1 ZINC000071711895 176249068 /nfs/dbraw/zinc/24/90/68/176249068.db2.gz LSKVXSOJQAGPEJ-UHFFFAOYSA-N 0 0 285.310 3.287 50 30 CGEARN CCn1cc(-c2cc(C(C)(C)CC)nc(N)c2C#N)cn1 ZINC000071745618 176258347 /nfs/dbraw/zinc/25/83/47/176258347.db2.gz HQZMPIVHELKAHF-UHFFFAOYSA-N 0 0 283.379 3.106 50 30 CGEARN N#Cc1c[nH]c(C(=O)Nc2ncc(-c3ccccc3)s2)c1 ZINC000075092960 176658277 /nfs/dbraw/zinc/65/82/77/176658277.db2.gz DKYWPXDQXCACIK-UHFFFAOYSA-N 0 0 294.339 3.262 50 30 CGEARN CCCn1cc(Cn2ccnc2-c2cccc(C#N)c2)cn1 ZINC000077471654 177272369 /nfs/dbraw/zinc/27/23/69/177272369.db2.gz HHUCNMMTHSKXNZ-UHFFFAOYSA-N 0 0 291.358 3.077 50 30 CGEARN C=C1CCN(C(=O)Nc2ccc(F)cc2F)CC1 ZINC000201502223 416519296 /nfs/dbraw/zinc/51/92/96/416519296.db2.gz BWJFYXAOPIHKGD-UHFFFAOYSA-N 0 0 252.264 3.149 50 30 CGEARN C[C@H](NC(=O)c1ccccc1)c1cccc(C#N)c1 ZINC000075267308 260290225 /nfs/dbraw/zinc/29/02/25/260290225.db2.gz WXUNQETXCWNTOZ-LBPRGKRZSA-N 0 0 250.301 3.049 50 30 CGEARN CCO[C@H](C)c1ncc(C(=O)NCC(F)(F)F)s1 ZINC000330911808 264076493 /nfs/dbraw/zinc/07/64/93/264076493.db2.gz HRHADQYYNWTWND-ZCFIWIBFSA-N 0 0 282.287 3.108 50 30 CGEARN Cc1ncc2n1C[C@H](C(=O)Nc1cc(C)ccc1F)CC2 ZINC000328592648 274858230 /nfs/dbraw/zinc/85/82/30/274858230.db2.gz SBDYCMPQFOXJEZ-GFCCVEGCSA-N 0 0 287.338 3.490 50 30 CGEARN CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O ZINC000003105308 276708434 /nfs/dbraw/zinc/70/84/34/276708434.db2.gz XMGYKIASVRKBDI-UHFFFAOYSA-N 0 0 270.357 3.129 50 30 CGEARN COc1c(C#N)cc2ccccc2c1Br ZINC000043828242 277779666 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/nfs/dbraw/zinc/27/62/78/368276278.db2.gz APBMWRVOIVNADD-UHFFFAOYSA-N 0 0 260.362 3.237 50 30 CGEARN COc1ccc(/C=N/Cc2ccccc2)cc1OC ZINC000000067133 368282287 /nfs/dbraw/zinc/28/22/87/368282287.db2.gz DFLJPXRIJLPIOX-SFQUDFHCSA-N 0 0 255.317 3.323 50 30 CGEARN Cc1ccc(NC(=S)N/N=C/c2ccccc2)cc1 ZINC000000081499 368284472 /nfs/dbraw/zinc/28/44/72/368284472.db2.gz UGEVMHUMNGFAAO-LFIBNONCSA-N 0 0 269.373 3.316 50 30 CGEARN N#Cc1cc(Br)cc(Br)c1 ZINC000000109929 368291940 /nfs/dbraw/zinc/29/19/40/368291940.db2.gz QUJGDNCWTBTBQD-UHFFFAOYSA-N 0 0 260.916 3.083 50 30 CGEARN CC(C)(C)c1cc(C(=O)C(C#N)=NNc2ccccc2)no1 ZINC000000122860 368296063 /nfs/dbraw/zinc/29/60/63/368296063.db2.gz ZMSCPGRZLQOTSN-CPNJWEJPSA-N 0 0 296.330 3.146 50 30 CGEARN COc1ccc(/C=N/C2=NN(c3ccccc3)CC2)cc1 ZINC000000193969 368312438 /nfs/dbraw/zinc/31/24/38/368312438.db2.gz BPKKICAYZSWXLF-QGOAFFKASA-N 0 0 279.343 3.338 50 30 CGEARN CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O ZINC000000457477 368371319 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368391361 /nfs/dbraw/zinc/39/13/61/368391361.db2.gz RFMCCCIHMBHDHT-UHFFFAOYSA-N 0 0 274.389 3.260 50 30 CGEARN Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N ZINC000001056085 368400844 /nfs/dbraw/zinc/40/08/44/368400844.db2.gz RVKZWCGQLPGETM-UHFFFAOYSA-N 0 0 275.333 3.094 50 30 CGEARN C=CCOC(=O)Nc1ccc(Br)cc1 ZINC000002147076 368447906 /nfs/dbraw/zinc/44/79/06/368447906.db2.gz FSKAEWYVHOTVGB-UHFFFAOYSA-N 0 0 256.099 3.184 50 30 CGEARN N#Cc1ccsc1NC(=O)CCc1ccccc1 ZINC000002692902 368472498 /nfs/dbraw/zinc/47/24/98/368472498.db2.gz UTEZCAWRTZWNGV-UHFFFAOYSA-N 0 0 256.330 3.191 50 30 CGEARN C=CCSc1nnc2c3cc(C)ccc3[nH]c2n1 ZINC000002472690 368455981 /nfs/dbraw/zinc/45/59/81/368455981.db2.gz YLASIVSPQFBQLI-UHFFFAOYSA-N 0 0 256.334 3.093 50 30 CGEARN Fc1ccc(NC(=S)N/N=C/c2cccs2)cc1 ZINC000002506506 368457057 /nfs/dbraw/zinc/45/70/57/368457057.db2.gz FOTNOTPGZBWJRR-RIYZIHGNSA-N 0 0 279.365 3.208 50 30 CGEARN COc1ccccc1CCC(=O)c1ccccc1C#N ZINC000002516447 368459615 /nfs/dbraw/zinc/45/96/15/368459615.db2.gz OPLKWXOQRAWVJR-UHFFFAOYSA-N 0 0 265.312 3.382 50 30 CGEARN C=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000002524908 368460590 /nfs/dbraw/zinc/46/05/90/368460590.db2.gz HHWDZLSGDDXUSM-UHFFFAOYSA-N 0 0 254.211 3.092 50 30 CGEARN Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000002534550 368461623 /nfs/dbraw/zinc/46/16/23/368461623.db2.gz FRUSCHINENZAQR-LDADJPATSA-N 0 0 282.343 3.252 50 30 CGEARN N#Cc1ccc(C#CCOC(=O)c2ccc(Cl)cc2)cc1 ZINC000003129159 368492680 /nfs/dbraw/zinc/49/26/80/368492680.db2.gz XONNJAIMCFSKSF-UHFFFAOYSA-N 0 0 295.725 3.420 50 30 CGEARN Cc1ccc(NC(=O)NCc2ccccc2)c(C#N)c1 ZINC000003156055 368494304 /nfs/dbraw/zinc/49/43/04/368494304.db2.gz KMOOCSBLAWTNJW-UHFFFAOYSA-N 0 0 265.316 3.188 50 30 CGEARN Cc1cc(C)nc(NC(=N)Nc2ccc(C)c(Cl)c2)n1 ZINC000004008823 368526270 /nfs/dbraw/zinc/52/62/70/368526270.db2.gz JJDPUYFMPDLCLK-UHFFFAOYSA-N 0 0 289.770 3.114 50 30 CGEARN CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004042461 368528544 /nfs/dbraw/zinc/52/85/44/368528544.db2.gz JTPWXNAHGYPMAH-LFIBNONCSA-N 0 0 284.319 3.107 50 30 CGEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1 ZINC000003547399 368512292 /nfs/dbraw/zinc/51/22/92/368512292.db2.gz YGNLOUSZTVEPLZ-NSHDSACASA-N 0 0 268.291 3.188 50 30 CGEARN CC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000003568189 368513614 /nfs/dbraw/zinc/51/36/14/368513614.db2.gz PQVYRFPOXLNGDG-UHFFFAOYSA-N 0 0 297.270 3.217 50 30 CGEARN C[C@H]1CCCC(=CNc2ccc(N(C)C)cc2)C1=O ZINC000003639227 368516478 /nfs/dbraw/zinc/51/64/78/368516478.db2.gz XAPOXXKWXACDTJ-KLDSGFLGSA-N 0 0 258.365 3.438 50 30 CGEARN Cc1ccc(NN=C(C#N)C(=O)c2ccc(C)cc2)cc1 ZINC000004567740 368551828 /nfs/dbraw/zinc/55/18/28/368551828.db2.gz JMPFTLMMRQJVSJ-SILNSSARSA-N 0 0 277.327 3.478 50 30 CGEARN Oc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000004263956 368539310 /nfs/dbraw/zinc/53/93/10/368539310.db2.gz IATLBPPKOUZGPP-OQLLNIDSSA-N 0 0 269.329 3.448 50 30 CGEARN CC(C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O ZINC000004472211 368547543 /nfs/dbraw/zinc/54/75/43/368547543.db2.gz MMEMAPLECPWZGG-KPKJPENVSA-N 0 0 272.329 3.003 50 30 CGEARN O=[N+]([O-])c1ccc(N=NCC2CCCCC2)c([N+](=O)[O-])c1 ZINC000004533374 368549381 /nfs/dbraw/zinc/54/93/81/368549381.db2.gz NMXPJIFLUMFTAV-NTEUORMPSA-N 0 0 292.295 3.481 50 30 CGEARN C=CCSc1ncc(CO)n1Cc1ccc(C)cc1 ZINC000010336201 368579979 /nfs/dbraw/zinc/57/99/79/368579979.db2.gz FAGMKYOZRVKGPV-UHFFFAOYSA-N 0 0 274.389 3.010 50 30 CGEARN N#Cc1ccc(NCCc2c[nH]c3ccccc23)nc1 ZINC000012807592 368627527 /nfs/dbraw/zinc/62/75/27/368627527.db2.gz RMESNBNEBXVBOP-UHFFFAOYSA-N 0 0 262.316 3.089 50 30 CGEARN C[C@H](Oc1ccccc1)C(=O)OCc1cccc(C#N)c1 ZINC000012796773 368627676 /nfs/dbraw/zinc/62/76/76/368627676.db2.gz RPQYVLJRZZHQLX-ZDUSSCGKSA-N 0 0 281.311 3.069 50 30 CGEARN COc1ccccc1/C=C1\Oc2cc(O)ccc2C1=O ZINC000012859113 368630682 /nfs/dbraw/zinc/63/06/82/368630682.db2.gz AUTVGGJLTZQXAE-NVNXTCNLSA-N 0 0 268.268 3.017 50 30 biogenic CGEARN C=CCN(C(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000012877596 368632365 /nfs/dbraw/zinc/63/23/65/368632365.db2.gz YLASMORLWRXOIU-UHFFFAOYSA-N 0 0 262.312 3.391 50 30 CGEARN CCCCCCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 ZINC000012918250 368634030 /nfs/dbraw/zinc/63/40/30/368634030.db2.gz XQQIXEQEAMQRPO-UHFFFAOYSA-N 0 0 296.374 3.155 50 30 CGEARN COc1ccnc(CSC(=N)Nc2cccc(F)c2)c1 ZINC000013119809 368643629 /nfs/dbraw/zinc/64/36/29/368643629.db2.gz YRXCJIWHTMFMKT-UHFFFAOYSA-N 0 0 291.351 3.109 50 30 CGEARN C[C@H]1CCCCN1C(=S)NCCc1ccccc1 ZINC000013468780 368654768 /nfs/dbraw/zinc/65/47/68/368654768.db2.gz BGACHBUKILWTGD-ZDUSSCGKSA-N 0 0 262.422 3.389 50 30 aggregator CGEARN Cc1cccc(OCCN(C)C(=O)c2ccc(C#N)cc2)c1 ZINC000016147977 368709100 /nfs/dbraw/zinc/70/91/00/368709100.db2.gz VMWPOZNGBVMERT-UHFFFAOYSA-N 0 0 294.354 3.018 50 30 CGEARN Cc1ccc(-c2csc(C3=C(N)SCC3=O)n2)cc1 ZINC000016245266 368709988 /nfs/dbraw/zinc/70/99/88/368709988.db2.gz XBHKBGNXMQNEDY-UHFFFAOYSA-N 0 0 288.397 3.062 50 30 CGEARN CCOC(=O)c1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000016687833 368720296 /nfs/dbraw/zinc/72/02/96/368720296.db2.gz ATZAIINDMGRDPW-ZHACJKMWSA-N 0 0 275.348 3.404 50 30 CGEARN C=CCNC(=S)N1CCC(Cc2ccccc2)CC1 ZINC000013827940 368668903 /nfs/dbraw/zinc/66/89/03/368668903.db2.gz JOWWLIXWCOGMJD-UHFFFAOYSA-N 0 0 274.433 3.002 50 30 CGEARN N#Cc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1 ZINC000014176163 368676236 /nfs/dbraw/zinc/67/62/36/368676236.db2.gz FHLWZSZRNIGUQT-GQCTYLIASA-N 0 0 277.279 3.183 50 30 CGEARN COc1ccc(OC)c(C(=O)/C=C/c2cccc(C#N)c2)c1 ZINC000014176485 368676596 /nfs/dbraw/zinc/67/65/96/368676596.db2.gz LDEXWQQXXOZBRL-SOFGYWHQSA-N 0 0 293.322 3.472 50 30 CGEARN CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000017197316 368729478 /nfs/dbraw/zinc/72/94/78/368729478.db2.gz YAUMXBXKBGPOJL-UHFFFAOYSA-N 0 0 260.293 3.280 50 30 CGEARN N#Cc1cccc(NC(=O)Nc2cccc3n[nH]cc32)c1 ZINC000022996444 368815260 /nfs/dbraw/zinc/81/52/60/368815260.db2.gz ISKLEMVXTXCCJE-UHFFFAOYSA-N 0 0 277.287 3.079 50 30 CGEARN C#Cc1cccc(NCC(=O)Nc2ccccc2CC)c1 ZINC000023901943 368825158 /nfs/dbraw/zinc/82/51/58/368825158.db2.gz IDXABPRREHDGCD-UHFFFAOYSA-N 0 0 278.355 3.281 50 30 CGEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(F)cc1F ZINC000024039061 368827302 /nfs/dbraw/zinc/82/73/02/368827302.db2.gz LWKDNTXOUILPRM-SNVBAGLBSA-N 0 0 286.281 3.327 50 30 CGEARN N#CCC[C@@H](C#N)Cn1c2ccccc2nc1C(F)(F)F ZINC000024988750 368838839 /nfs/dbraw/zinc/83/88/39/368838839.db2.gz JMECDWISVNYKJO-JTQLQIEISA-N 0 0 292.264 3.499 50 30 CGEARN Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)cc1 ZINC000020065582 368798189 /nfs/dbraw/zinc/79/81/89/368798189.db2.gz KTICDNVNKNXAPN-QGOAFFKASA-N 0 0 299.443 3.208 50 30 CGEARN N#CCc1ccc(Nc2nccc(C(F)(F)F)n2)cc1 ZINC000029426574 368894746 /nfs/dbraw/zinc/89/47/46/368894746.db2.gz NDVNNPFMNDWZAV-UHFFFAOYSA-N 0 0 278.237 3.305 50 30 CGEARN C#Cc1cccc(N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1 ZINC000030006197 368900772 /nfs/dbraw/zinc/90/07/72/368900772.db2.gz SBYHBSGZPXTDTA-CABCVRRESA-N 0 0 292.382 3.346 50 30 CGEARN N#Cc1ccccc1OCc1noc(-c2cccs2)n1 ZINC000030022262 368901349 /nfs/dbraw/zinc/90/13/49/368901349.db2.gz MBOOJIQAPMSDIR-UHFFFAOYSA-N 0 0 283.312 3.249 50 30 CGEARN CN(Cc1cccc(C#N)c1)c1ccccc1[N+](=O)[O-] ZINC000030523184 368903098 /nfs/dbraw/zinc/90/30/98/368903098.db2.gz ODZMABBMSCZDOC-UHFFFAOYSA-N 0 0 267.288 3.103 50 30 CGEARN N#Cc1ccccc1OCc1nc(Cc2ccccc2)no1 ZINC000031647626 368916237 /nfs/dbraw/zinc/91/62/37/368916237.db2.gz QJMXLLIIJOYUNH-UHFFFAOYSA-N 0 0 291.310 3.111 50 30 CGEARN N#Cc1ccc(OCc2nc(Cc3ccccc3)no2)cc1 ZINC000031647324 368916552 /nfs/dbraw/zinc/91/65/52/368916552.db2.gz GJSVLBZHGQVCJI-UHFFFAOYSA-N 0 0 291.310 3.111 50 30 CGEARN CC(C)(C#N)c1ccc(NC(=O)c2ccncc2)cc1 ZINC000025438046 368846981 /nfs/dbraw/zinc/84/69/81/368846981.db2.gz DKODBABYWNEBAS-UHFFFAOYSA-N 0 0 265.316 3.135 50 30 CGEARN N#Cc1sccc1-c1ccccc1CN1CCC(=O)CC1 ZINC000032511765 368933667 /nfs/dbraw/zinc/93/36/67/368933667.db2.gz GHKBEIOEVDWHLY-UHFFFAOYSA-N 0 0 296.395 3.452 50 30 CGEARN N#Cc1ccc(NC(=O)c2ccn(C3CCCC3)n2)cc1 ZINC000032648456 368939819 /nfs/dbraw/zinc/93/98/19/368939819.db2.gz QQZTZNGXUUTGEK-UHFFFAOYSA-N 0 0 280.331 3.122 50 30 CGEARN Cc1cc(C)c(OCC(=O)N[C@](C)(C#N)C(C)C)c(C)c1 ZINC000032735984 368942728 /nfs/dbraw/zinc/94/27/28/368942728.db2.gz OYQIUAHWEZRLGQ-QGZVFWFLSA-N 0 0 288.391 3.045 50 30 CGEARN O=C(/C=C\c1cccs1)c1ccc2c(c1)OCCO2 ZINC000033402795 368964107 /nfs/dbraw/zinc/96/41/07/368964107.db2.gz KQIXHUADUXXJNH-PLNGDYQASA-N 0 0 272.325 3.415 50 30 CGEARN COC(=O)c1ccc(/C=C\C(=O)c2cccc(O)c2)cc1 ZINC000033476773 368964997 /nfs/dbraw/zinc/96/49/97/368964997.db2.gz RTLVEBIPIJOMFJ-YFHOEESVSA-N 0 0 282.295 3.075 50 30 CGEARN Cc1nc2c(s1)CN([C@@H](C#N)c1cccs1)CC2 ZINC000041194207 369178804 /nfs/dbraw/zinc/17/88/04/369178804.db2.gz BYXAHPADCNQQOL-NSHDSACASA-N 0 0 275.402 3.136 50 30 CGEARN Cc1nc2c(s1)CN([C@H](C#N)c1cccs1)CC2 ZINC000041194210 369178912 /nfs/dbraw/zinc/17/89/12/369178912.db2.gz BYXAHPADCNQQOL-LLVKDONJSA-N 0 0 275.402 3.136 50 30 CGEARN N#Cc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1 ZINC000040538926 369159757 /nfs/dbraw/zinc/15/97/57/369159757.db2.gz IVSGOMMKOWBAKD-UHFFFAOYSA-N 0 0 280.302 3.290 50 30 CGEARN CCN(C[C@H](C)C#N)C(=O)c1ccc(F)cc1Cl ZINC000042296369 369211456 /nfs/dbraw/zinc/21/14/56/369211456.db2.gz HRPLLKKDOHYOSD-SECBINFHSA-N 0 0 268.719 3.101 50 30 CGEARN CC[C@@H](CC#N)NCc1ccccc1Br ZINC000042419334 369220894 /nfs/dbraw/zinc/22/08/94/369220894.db2.gz MIVFWKOCWCXNJU-NSHDSACASA-N 0 0 267.170 3.231 50 30 CGEARN COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1F ZINC000049903764 369423245 /nfs/dbraw/zinc/42/32/45/369423245.db2.gz OBDIYOCNQGMXDD-ZDUSSCGKSA-N 0 0 298.317 3.155 50 30 CGEARN C[C@H](c1nc(C2CC2)no1)N(C)Cc1ccc(C#N)cc1 ZINC000052581302 369469079 /nfs/dbraw/zinc/46/90/79/369469079.db2.gz WODQDZHUEOMWQM-LLVKDONJSA-N 0 0 282.347 3.012 50 30 CGEARN N#Cc1c(F)cccc1NCCCCNc1ccccn1 ZINC000058227261 369559569 /nfs/dbraw/zinc/55/95/69/369559569.db2.gz KKAQEWYTLCACAM-UHFFFAOYSA-N 0 0 284.338 3.397 50 30 CGEARN N#Cc1ccccc1CN1CCC[C@H](C(F)(F)F)C1 ZINC000065550847 369681998 /nfs/dbraw/zinc/68/19/98/369681998.db2.gz RODPVMGGSLPANM-ZDUSSCGKSA-N 0 0 268.282 3.333 50 30 CGEARN Cc1nc(CCNc2ccc(C#N)cc2F)cs1 ZINC000069517291 369761979 /nfs/dbraw/zinc/76/19/79/369761979.db2.gz DUCSJGMRTCATQH-UHFFFAOYSA-N 0 0 261.325 3.117 50 30 CGEARN CC(C)(C#N)C(=O)Nc1n[nH]c(-c2ccccc2Cl)n1 ZINC000075141060 369897075 /nfs/dbraw/zinc/89/70/75/369897075.db2.gz YOTJKIQWMVUXPA-UHFFFAOYSA-N 0 0 289.726 3.263 50 30 CGEARN N#Cc1cc(CN(Cc2ccc(F)cc2F)C2CC2)ccn1 ZINC000089769610 370045926 /nfs/dbraw/zinc/04/59/26/370045926.db2.gz KYWYLBDVMCRKKY-UHFFFAOYSA-N 0 0 299.324 3.396 50 30 CGEARN OCc1nc2ccccc2n1CC#Cc1ccc(Cl)cc1 ZINC000085254928 370017934 /nfs/dbraw/zinc/01/79/34/370017934.db2.gz PKIFBSDAJFWQEP-UHFFFAOYSA-N 0 0 296.757 3.234 50 30 CGEARN N#CCCCCOc1nc(-c2ccccc2Cl)no1 ZINC000089821279 370047114 /nfs/dbraw/zinc/04/71/14/370047114.db2.gz JFIOFMZAERSTNT-UHFFFAOYSA-N 0 0 277.711 3.463 50 30 CGEARN N#Cc1cc(F)ccc1COc1ccccc1-c1nc[nH]n1 ZINC000089821230 370048036 /nfs/dbraw/zinc/04/80/36/370048036.db2.gz ZHTLJJCXCQXMPW-UHFFFAOYSA-N 0 0 294.289 3.061 50 30 CGEARN CCN(Cc1ccc(OC)c(Cl)c1)C[C@H](C)C#N ZINC000089969255 370053956 /nfs/dbraw/zinc/05/39/56/370053956.db2.gz HYMLUTCBJGPRLV-LLVKDONJSA-N 0 0 266.772 3.330 50 30 CGEARN Cc1ccc(CN(CCC#N)Cc2ccccn2)s1 ZINC000093100423 370109445 /nfs/dbraw/zinc/10/94/45/370109445.db2.gz HDRHVSVAVHOFDY-UHFFFAOYSA-N 0 0 271.389 3.367 50 30 CGEARN CCCCc1nc(COc2cccc(F)c2C#N)no1 ZINC000089954865 370052256 /nfs/dbraw/zinc/05/22/56/370052256.db2.gz RUFZSBYFNXHMFQ-UHFFFAOYSA-N 0 0 275.283 3.002 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)CCCc1ccc(C)s1 ZINC000089941946 370052493 /nfs/dbraw/zinc/05/24/93/370052493.db2.gz IWNUGAOFVMZNDF-AWEZNQCLSA-N 0 0 264.394 3.188 50 30 CGEARN N#Cc1cc(NN2CCCCC2)ccc1Br ZINC000095081089 370171067 /nfs/dbraw/zinc/17/10/67/370171067.db2.gz VSFAYAKZCPPFGE-UHFFFAOYSA-N 0 0 280.169 3.134 50 30 CGEARN N#CCc1ccc(NCc2cnc3ccccn23)cc1 ZINC000095360915 370179753 /nfs/dbraw/zinc/17/97/53/370179753.db2.gz IVOUSCXUKIBNNB-UHFFFAOYSA-N 0 0 262.316 3.012 50 30 CGEARN C[C@@H](O)c1cccc(OCCOc2cccc(C#N)c2)c1 ZINC000097082568 370221681 /nfs/dbraw/zinc/22/16/81/370221681.db2.gz SBGRPIWIMJEUFP-CYBMUJFWSA-N 0 0 283.327 3.069 50 30 CGEARN CC(=O)c1ccc(C(=O)O[C@H]2CCCC[C@@H]2C#N)cc1 ZINC000097084204 370223668 /nfs/dbraw/zinc/22/36/68/370223668.db2.gz IZXJTELNTOZNCQ-CABCVRRESA-N 0 0 271.316 3.128 50 30 CGEARN Cc1ocnc1CNc1ccc(C(F)(F)F)c(C#N)c1 ZINC000097379222 370240504 /nfs/dbraw/zinc/24/05/04/370240504.db2.gz QXNBPPSGPLFDTL-UHFFFAOYSA-N 0 0 281.237 3.486 50 30 CGEARN CC(=O)Nc1cccc(COc2cccc(F)c2C#N)c1 ZINC000095438586 370194313 /nfs/dbraw/zinc/19/43/13/370194313.db2.gz BNBBBSFJPSPWTA-UHFFFAOYSA-N 0 0 284.290 3.235 50 30 CGEARN N#Cc1ccnc(/C=C\c2cnc3ccsc3c2)n1 ZINC000098053115 370259842 /nfs/dbraw/zinc/25/98/42/370259842.db2.gz JAYIWWNWSFGDHD-UPHRSURJSA-N 0 0 264.313 3.128 50 30 CGEARN CCCCCCCCCCOCCN1CCOCC1 ZINC000100733855 370281725 /nfs/dbraw/zinc/28/17/25/370281725.db2.gz PRNFKZLIRCCGHC-UHFFFAOYSA-N 0 0 271.445 3.476 50 30 CGEARN C=CCOc1c(Cl)cc(CN2CC=CC2)cc1OC ZINC000101284534 370288097 /nfs/dbraw/zinc/28/80/97/370288097.db2.gz FVFRKIRFFFDAAQ-UHFFFAOYSA-N 0 0 279.767 3.285 50 30 CGEARN CCn1c(C)nnc1S[C@@H](C#N)Cc1ccc(C)cc1 ZINC000102207267 370300374 /nfs/dbraw/zinc/30/03/74/370300374.db2.gz VWJNSKAYJKIHOB-CQSZACIVSA-N 0 0 286.404 3.142 50 30 CGEARN Cc1occc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000131375775 371103370 /nfs/dbraw/zinc/10/33/70/371103370.db2.gz JEYLRDLHSOYHDZ-UHFFFAOYSA-N 0 0 272.329 3.191 50 30 CGEARN CCSc1cc(CNc2ccc(C#N)nc2)ccn1 ZINC000302451603 373871091 /nfs/dbraw/zinc/87/10/91/373871091.db2.gz SJADPOPCALRZBV-UHFFFAOYSA-N 0 0 270.361 3.072 50 30 CGEARN N#Cc1cc(OC(F)F)ccc1OC(F)(F)F ZINC000263623642 190070807 /nfs/dbraw/zinc/07/08/07/190070807.db2.gz JGJPNNDPZFSOLD-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN N#Cc1cccc(OC(F)F)c1OC(F)(F)F ZINC000263625176 190071096 /nfs/dbraw/zinc/07/10/96/190071096.db2.gz XJODHIADOYYVIC-UHFFFAOYSA-N 0 0 253.126 3.058 50 30 CGEARN COc1ccc(/C=N/c2nc3ccccc3[nH]2)c(OC)c1 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COc1cc(C=NN2[C@@H](C)CCC[C@@H]2C)cc(OC)c1O ZINC000254306933 377705511 /nfs/dbraw/zinc/70/55/11/377705511.db2.gz CVZVLRVUYJAWQL-RYUDHWBXSA-N 0 0 292.379 3.006 50 30 CGEARN Cc1ccc(NC(=O)C=NOCc2ccccc2)cc1 ZINC000254870429 377714897 /nfs/dbraw/zinc/71/48/97/377714897.db2.gz VRTSPIDGOUCEKM-UHFFFAOYSA-N 0 0 268.316 3.136 50 30 CGEARN C[C@@H]1CCCC(=NNC(=S)NCc2ccccc2)C1 ZINC000254824889 377715045 /nfs/dbraw/zinc/71/50/45/377715045.db2.gz OINYXDBAKPLGCJ-GFCCVEGCSA-N 0 0 275.421 3.217 50 30 CGEARN Cc1ccc(C=NNC(=S)NC2CCCCC2)s1 ZINC000254481453 377707815 /nfs/dbraw/zinc/70/78/15/377707815.db2.gz SRXDBRRKEJOXHX-UHFFFAOYSA-N 0 0 281.450 3.187 50 30 CGEARN O=C(/C=C\c1cccnc1)c1c(Cl)nc2ccccn21 ZINC000255710919 377777384 /nfs/dbraw/zinc/77/73/84/377777384.db2.gz ZKPXDGWBCLVHFL-SREVYHEPSA-N 0 0 283.718 3.279 50 30 CGEARN CC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C ZINC000000050051 169517776 /nfs/dbraw/zinc/51/77/76/169517776.db2.gz JACKYUMEEKLYDF-UHFFFAOYSA-N 0 0 290.388 3.172 50 30 CGEARN CCCCCCCC(=O)N1CC[C@@H]([C@@H](O)C(F)(F)F)C1 ZINC000408520626 380015479 /nfs/dbraw/zinc/01/54/79/380015479.db2.gz ONZJIAAAURJOLQ-DGCLKSJQSA-N 0 0 295.345 3.119 50 30 CGEARN N#Cc1ccnc(N2CCC[C@H](Nc3ccccc3)C2)c1 ZINC000283880530 380100434 /nfs/dbraw/zinc/10/04/34/380100434.db2.gz VFVMJOADPSGNQF-INIZCTEOSA-N 0 0 278.359 3.034 50 30 CGEARN O=C1CC(=O)CC(c2ccc(Br)cc2)C1 ZINC000005635216 296313767 /nfs/dbraw/zinc/31/37/67/296313767.db2.gz HHMWBDMCXBQXKK-SECBINFHSA-N 0 0 267.122 3.338 50 30 CGEARN COc1ccc(C(=O)C=C(N)C(Cl)(Cl)Cl)cc1 ZINC000004663929 260015882 /nfs/dbraw/zinc/01/58/82/260015882.db2.gz TVWWJFRBOCDRAW-POHAHGRESA-N 0 0 294.565 3.091 50 30 CGEARN CCC[C@H](C#N)NC(=O)c1cc(C(CC)CC)no1 ZINC000096423638 256759244 /nfs/dbraw/zinc/75/92/44/256759244.db2.gz MKJNHKXDQNNZPA-LLVKDONJSA-N 0 0 263.341 3.000 50 30 CGEARN N#Cc1cccnc1NCCOc1ccc(Cl)cc1 ZINC000024527370 256874639 /nfs/dbraw/zinc/87/46/39/256874639.db2.gz IMPYJKACYGMJID-UHFFFAOYSA-N 0 0 273.723 3.098 50 30 CGEARN N#C[C@H](c1ccc(Cl)nn1)c1ccccc1Cl ZINC000001396397 169700823 /nfs/dbraw/zinc/70/08/23/169700823.db2.gz CMLBJQCMHSAAJP-VIFPVBQESA-N 0 0 264.115 3.439 50 30 CGEARN COc1ccc(C(=O)C=CNCc2ccc(F)cc2)cc1 ZINC000004168944 533274057 /nfs/dbraw/zinc/27/40/57/533274057.db2.gz PGYANRFLWMUBJF-ZHACJKMWSA-N 0 0 285.318 3.321 50 30 CGEARN Cc1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000000088041 391905597 /nfs/dbraw/zinc/90/55/97/391905597.db2.gz HDGIBIQWKMFIAV-UHFFFAOYSA-N 0 0 299.337 3.336 50 30 CGEARN C=CCn1c([C@H](CCCC)C[C@@H](C)O)n[nH]c1=S ZINC000002285341 391914694 /nfs/dbraw/zinc/91/46/94/391914694.db2.gz QMSQBJMZVDKFJC-GHMZBOCLSA-N 0 0 269.414 3.171 50 30 CGEARN C=C(C)CN(CC)Cc1nnc(-c2ccccc2)o1 ZINC000048617415 392005572 /nfs/dbraw/zinc/00/55/72/392005572.db2.gz JXVHSZCDBNTOBR-UHFFFAOYSA-N 0 0 257.337 3.135 50 30 CGEARN N#Cc1c(N)nc2c(c1-c1cccc(F)c1)CCCC2 ZINC000022521100 391945653 /nfs/dbraw/zinc/94/56/53/391945653.db2.gz PHHUGNUGAUILFX-UHFFFAOYSA-N 0 0 267.307 3.220 50 30 CGEARN C=CCN(Cc1ccco1)C(=O)c1cc(C)ccc1O ZINC000065382295 392146989 /nfs/dbraw/zinc/14/69/89/392146989.db2.gz IJIXYGGYQLLCID-UHFFFAOYSA-N 0 0 271.316 3.122 50 30 CGEARN CCCCCCCCCCO[C@@H]1CCS(=O)(=O)C1 ZINC000095870234 392244494 /nfs/dbraw/zinc/24/44/94/392244494.db2.gz ZMLKENVAWQJBIR-CQSZACIVSA-N 0 0 276.442 3.331 50 30 CGEARN Clc1ccc(N=NCc2ccccc2Cl)nn1 ZINC000252620639 393124562 /nfs/dbraw/zinc/12/45/62/393124562.db2.gz MILDPVOGICPSCH-UHFFFAOYSA-N 0 0 267.119 3.229 50 30 CGEARN N#Cc1cnccc1/C=C\c1nccn1-c1ccccc1 ZINC000349108602 393137341 /nfs/dbraw/zinc/13/73/41/393137341.db2.gz LTLMTLLAZIFNCC-SREVYHEPSA-N 0 0 272.311 3.309 50 30 CGEARN Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2C)s1 ZINC000103503610 397649244 /nfs/dbraw/zinc/64/92/44/397649244.db2.gz ATGKJFLBJKUKSU-LBPRGKRZSA-N 0 0 298.367 3.326 50 30 CGEARN COc1cccc(NC=CC(=O)c2ccc3c(c2)OCO3)c1 ZINC000044842415 397620409 /nfs/dbraw/zinc/62/04/09/397620409.db2.gz ZPXIAFPCBIKIQN-BQYQJAHWSA-N 0 0 297.310 3.232 50 30 CGEARN C=CCCC(=O)N1CCC(Oc2ccncc2Cl)CC1 ZINC000390825900 397692881 /nfs/dbraw/zinc/69/28/81/397692881.db2.gz ODUDWPHFHKENDT-UHFFFAOYSA-N 0 0 294.782 3.071 50 30 CGEARN C[C@@H](NC=C1C(=O)CC(C)(C)CC1=O)c1ccccc1 ZINC000100379807 287014762 /nfs/dbraw/zinc/01/47/62/287014762.db2.gz IAVILDQSTSJKCL-GFCCVEGCSA-N 0 0 271.360 3.179 50 30 CGEARN CC(=O)C(=CNc1ccccc1SCCC#N)C(C)=O ZINC000002161063 169777713 /nfs/dbraw/zinc/77/77/13/169777713.db2.gz HJCSTJNKPVYDOJ-UHFFFAOYSA-N 0 0 288.372 3.166 50 30 CGEARN N#Cc1cccc(CC(=O)c2ccc(Cl)nc2)c1 ZINC000002392660 169790893 /nfs/dbraw/zinc/79/08/93/169790893.db2.gz OMGXXWHHYGLKMK-UHFFFAOYSA-N 0 0 256.692 3.032 50 30 CGEARN Cc1cc(NC=CC(=O)C(F)(F)F)n(-c2ccccc2)n1 ZINC000003185916 169866263 /nfs/dbraw/zinc/86/62/63/169866263.db2.gz UBKOBIQUFGHIAX-BQYQJAHWSA-N 0 0 295.264 3.238 50 30 CGEARN N#Cc1ccc(OCC(=O)NC2CCCCCCC2)cc1 ZINC000003310678 169877158 /nfs/dbraw/zinc/87/71/58/169877158.db2.gz QXEVEEPYGOUECH-UHFFFAOYSA-N 0 0 286.375 3.166 50 30 CGEARN N#Cc1ccc(COc2ccccc2[N+](=O)[O-])cc1 ZINC000003382216 169883922 /nfs/dbraw/zinc/88/39/22/169883922.db2.gz AIRNIRYHMZLHOW-UHFFFAOYSA-N 0 0 254.245 3.045 50 30 CGEARN N#Cc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000003518740 169893965 /nfs/dbraw/zinc/89/39/65/169893965.db2.gz LBOZYCLTLXUKQF-KRWDZBQOSA-N 0 0 276.339 3.366 50 30 CGEARN Fc1ccc(/C=N/Cc2ccc3c(c2)OCO3)cc1 ZINC000004180502 169941658 /nfs/dbraw/zinc/94/16/58/169941658.db2.gz NOMZTRLSKHKPAR-CAOOACKPSA-N 0 0 257.264 3.174 50 30 CGEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCC)CC1=O ZINC000004810049 170020586 /nfs/dbraw/zinc/02/05/86/170020586.db2.gz HDYJRLBIFGKNIA-AWEZNQCLSA-N 0 0 297.402 3.338 50 30 CGEARN N#Cc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1C#N ZINC000004820949 170023212 /nfs/dbraw/zinc/02/32/12/170023212.db2.gz CWJLKEPHWOBPQQ-UHFFFAOYSA-N 0 0 270.292 3.083 50 30 CGEARN CC(=O)Nc1ccc(C=NNc2ccccc2)cc1 ZINC000004827476 170024966 /nfs/dbraw/zinc/02/49/66/170024966.db2.gz MITYRPOKQBVKMJ-LFIBNONCSA-N 0 0 253.305 3.091 50 30 CGEARN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1 ZINC000004839567 170027247 /nfs/dbraw/zinc/02/72/47/170027247.db2.gz ZFNNZMMEBJSKSI-ZDUSSCGKSA-N 0 0 280.327 3.273 50 30 CGEARN Oc1ccc(CN=Nc2nnc(Cl)c3ccccc32)cc1 ZINC000004855506 170031209 /nfs/dbraw/zinc/03/12/09/170031209.db2.gz UFLQZCGOWNCFRZ-RQZCQDPDSA-N 0 0 298.733 3.435 50 30 CGEARN COC(=O)c1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 ZINC000005156263 170071887 /nfs/dbraw/zinc/07/18/87/170071887.db2.gz RTLVEBIPIJOMFJ-JXMROGBWSA-N 0 0 282.295 3.075 50 30 CGEARN C=CCNC(=S)N=NCc1c(Cl)cccc1Cl ZINC000005181912 170073920 /nfs/dbraw/zinc/07/39/20/170073920.db2.gz LJGGLEVLUJQHMF-CHHVJCJISA-N 0 0 288.203 3.389 50 30 CGEARN COc1cc(C)ccc1/C=C/C(=O)c1ccccn1 ZINC000005212436 170076460 /nfs/dbraw/zinc/07/64/60/170076460.db2.gz NSUSHMMKRZVCKT-CMDGGOBGSA-N 0 0 253.301 3.295 50 30 CGEARN Cc1cc(C)cc(-c2nnc(S[C@@H](C)C#N)o2)c1 ZINC000005219557 170077192 /nfs/dbraw/zinc/07/71/92/170077192.db2.gz MWDPALUVLRRKNP-JTQLQIEISA-N 0 0 259.334 3.358 50 30 CGEARN C=CCOc1ccccc1/C=C1\N=C(c2ccco2)OC1=O ZINC000005377465 170091091 /nfs/dbraw/zinc/09/10/91/170091091.db2.gz OBGIMHMLGPCLFH-QBFSEMIESA-N 0 0 295.294 3.189 50 30 CGEARN C=CCNc1nc(-c2cccc(C(F)(F)F)c2)nnc1C ZINC000005533174 170109893 /nfs/dbraw/zinc/10/98/93/170109893.db2.gz WOYPEROUMDZUEO-UHFFFAOYSA-N 0 0 294.280 3.464 50 30 CGEARN O=C(/C=C/N1CCCCCC1)C(F)(F)C(F)(F)F ZINC000005612845 170119677 /nfs/dbraw/zinc/11/96/77/170119677.db2.gz NYYGZPNWRALSGA-VMPITWQZSA-N 0 0 271.229 3.143 50 30 CGEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc[nH]n1 ZINC000005912588 170154082 /nfs/dbraw/zinc/15/40/82/170154082.db2.gz DGOCOQNFSRHBTF-SNVBAGLBSA-N 0 0 288.351 3.158 50 30 CGEARN C/C(=N\Oc1cc(N)cc([N+](=O)[O-])c1)c1ccc(C)cc1 ZINC000005935673 170157538 /nfs/dbraw/zinc/15/75/38/170157538.db2.gz RODQXFOMPOIEBT-GZTJUZNOSA-N 0 0 285.303 3.288 50 30 CGEARN CC(C)[C@](C)(C#N)NC(=O)COc1cccc2ccccc21 ZINC000006010671 170168739 /nfs/dbraw/zinc/16/87/39/170168739.db2.gz GMEAYJRALBGSHV-SFHVURJKSA-N 0 0 296.370 3.273 50 30 CGEARN O=C(CCc1ccccc1)c1ccccc1OC[C@H]1CO1 ZINC000006096134 170176167 /nfs/dbraw/zinc/17/61/67/170176167.db2.gz AUZMQKJKLUZHBY-OAHLLOKOSA-N 0 0 282.339 3.280 50 30 in-vitro CGEARN COc1ccccc1[C@H](C)NC(=O)c1cccc(C#N)c1 ZINC000006309388 170189768 /nfs/dbraw/zinc/18/97/68/170189768.db2.gz PIHKWFALPDXLCT-LBPRGKRZSA-N 0 0 280.327 3.058 50 30 CGEARN C=CCN(CC=C)Cn1nc(-c2cccs2)[nH]c1=S ZINC000006312859 170190119 /nfs/dbraw/zinc/19/01/19/170190119.db2.gz FOYWIFYVIOWSBD-UHFFFAOYSA-N 0 0 292.433 3.301 50 30 CGEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)C1CCCCC1 ZINC000006397218 170198111 /nfs/dbraw/zinc/19/81/11/170198111.db2.gz ZFMRCDMIJSRRFC-CYBMUJFWSA-N 0 0 281.359 3.330 50 30 CGEARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2nc[nH]n2)o1 ZINC000006556602 170213179 /nfs/dbraw/zinc/21/31/79/170213179.db2.gz AWBVOVKZGRGTOV-VIZOYTHASA-N 0 0 297.274 3.032 50 30 CGEARN N#Cc1ccccc1NC(=O)c1c(F)cccc1F ZINC000006726327 170233442 /nfs/dbraw/zinc/23/34/42/170233442.db2.gz WJBLDKMRBZOGCS-UHFFFAOYSA-N 0 0 258.227 3.089 50 30 CGEARN C=C(C)CSc1nc2cc(Br)cnc2[nH]1 ZINC000006733548 170236642 /nfs/dbraw/zinc/23/66/42/170236642.db2.gz NDKRCJAQLZAFGS-UHFFFAOYSA-N 0 0 284.182 3.389 50 30 CGEARN C=C(C)COc1ccc(C(=O)Nc2nnc(C)s2)cc1 ZINC000006743198 170238549 /nfs/dbraw/zinc/23/85/49/170238549.db2.gz OQHZVDYUFNOBLK-UHFFFAOYSA-N 0 0 289.360 3.054 50 30 CGEARN N#Cc1cccc(COC(=O)c2cc(F)cc(F)c2)c1 ZINC000007032066 170262859 /nfs/dbraw/zinc/26/28/59/170262859.db2.gz AEISMFPUDODLOG-UHFFFAOYSA-N 0 0 273.238 3.193 50 30 CGEARN CCN(Cc1cccc(F)c1)C(=O)c1cccc(C#N)c1 ZINC000007271997 170274917 /nfs/dbraw/zinc/27/49/17/170274917.db2.gz DPIXHCSTYVDNTA-UHFFFAOYSA-N 0 0 282.318 3.360 50 30 CGEARN Cc1ccc(C)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000007608206 170293148 /nfs/dbraw/zinc/29/31/48/170293148.db2.gz KSHRQVBGANQLIW-UHFFFAOYSA-N 0 0 250.301 3.427 50 30 CGEARN Cc1cc(C(=O)Nc2cccc(C#N)c2)c(C)s1 ZINC000007667549 170296538 /nfs/dbraw/zinc/29/65/38/170296538.db2.gz GZBCJEGEHLLCON-UHFFFAOYSA-N 0 0 256.330 3.489 50 30 CGEARN C[C@@H](C#N)OC(=O)c1cccnc1Sc1ccccc1 ZINC000008262759 170327441 /nfs/dbraw/zinc/32/74/41/170327441.db2.gz GXWITWBKLSFALL-NSHDSACASA-N 0 0 284.340 3.302 50 30 CGEARN CC(C)C(Cl)=NOC(=O)Nc1ccc(C#N)cc1 ZINC000008445359 170336409 /nfs/dbraw/zinc/33/64/09/170336409.db2.gz WTQKGQICDHSYST-WJDWOHSUSA-N 0 0 265.700 3.315 50 30 CGEARN N#Cc1ccc(Oc2ncccc2[N+](=O)[O-])c(Cl)c1 ZINC000008729345 170350159 /nfs/dbraw/zinc/35/01/59/170350159.db2.gz CFNQBJYYCDCUFZ-UHFFFAOYSA-N 0 0 275.651 3.307 50 30 CGEARN C=CCSc1nnc2cc(C)c3ccccc3n21 ZINC000008845902 170357478 /nfs/dbraw/zinc/35/74/78/170357478.db2.gz OIQDUEGBAGOXIH-UHFFFAOYSA-N 0 0 255.346 3.469 50 30 CGEARN C=C(C)CN1C(=O)N[C@@](C)(c2cccc3ccccc32)C1=O ZINC000009154937 170364676 /nfs/dbraw/zinc/36/46/76/170364676.db2.gz OGZBHNOMBPQZGY-SFHVURJKSA-N 0 0 294.354 3.183 50 30 CGEARN N#Cc1ccccc1CSc1nnc(NC2CC2)s1 ZINC000009482993 170378365 /nfs/dbraw/zinc/37/83/65/170378365.db2.gz DYKOPRJKZYBTRJ-UHFFFAOYSA-N 0 0 288.401 3.276 50 30 CGEARN C=C(C)COc1cccc(NC(=O)c2ccco2)c1 ZINC000009823806 170386430 /nfs/dbraw/zinc/38/64/30/170386430.db2.gz SBAHEFSWXVEJCN-UHFFFAOYSA-N 0 0 257.289 3.487 50 30 CGEARN COc1cc(/C=C2/Cc3ccccc3C2=O)ccc1O ZINC000012368247 170480387 /nfs/dbraw/zinc/48/03/87/170480387.db2.gz QNLJZHBIIUWWIF-JYRVWZFOSA-N 0 0 266.296 3.223 50 30 CGEARN CCc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000012783343 170510598 /nfs/dbraw/zinc/51/05/98/170510598.db2.gz XVEVSBABAROZRD-JXMROGBWSA-N 0 0 292.338 3.315 50 30 CGEARN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1F ZINC000012981240 170525339 /nfs/dbraw/zinc/52/53/39/170525339.db2.gz GDZGKWDFJJNMTJ-UHFFFAOYSA-N 0 0 268.291 3.453 50 30 CGEARN COc1ccc(NC2=CC(=O)CC(C)(C)C2)c(OC)c1 ZINC000017118313 170725709 /nfs/dbraw/zinc/72/57/09/170725709.db2.gz YKQSVVIOSDSRFH-UHFFFAOYSA-N 0 0 275.348 3.389 50 30 CGEARN N#Cc1ccccc1OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000019312910 170774229 /nfs/dbraw/zinc/77/42/29/170774229.db2.gz UKKHCILSKIWQFW-HOCLYGCPSA-N 0 0 298.386 3.118 50 30 CGEARN N#CCNC(=O)c1ccc(CSc2ccccc2)cc1 ZINC000019887531 170910193 /nfs/dbraw/zinc/91/01/93/170910193.db2.gz XSTQXNDAYINEAF-UHFFFAOYSA-N 0 0 282.368 3.232 50 30 CGEARN Cc1nc(NCc2ccco2)c(C#N)c2c1CCCC2 ZINC000020589354 171260322 /nfs/dbraw/zinc/26/03/22/171260322.db2.gz YOXCLDGOKOUONC-UHFFFAOYSA-N 0 0 267.332 3.346 50 30 CGEARN CCOc1ccc(Nc2ncc([N+](=O)[O-])cc2C#N)cc1 ZINC000024990621 171446306 /nfs/dbraw/zinc/44/63/06/171446306.db2.gz IAYBLNIHJRVRRL-UHFFFAOYSA-N 0 0 284.275 3.004 50 30 CGEARN N#CCC(=O)c1c[nH]c2cccc(Br)c21 ZINC000035605865 172292584 /nfs/dbraw/zinc/29/25/84/172292584.db2.gz WHTCCMFNVUPUAI-UHFFFAOYSA-N 0 0 263.094 3.027 50 30 CGEARN CCCN(CC#N)C(=O)Cc1cccc2ccccc21 ZINC000044372824 175168772 /nfs/dbraw/zinc/16/87/72/175168772.db2.gz KLFPYIOAOXIKJR-UHFFFAOYSA-N 0 0 266.344 3.144 50 30 CGEARN CCCN(Cc1ccc(C#N)cc1)C(=O)c1c(C)noc1C ZINC000045497885 175381099 /nfs/dbraw/zinc/38/10/99/175381099.db2.gz ZAXZVJVCSBBVPO-UHFFFAOYSA-N 0 0 297.358 3.216 50 30 CGEARN C[C@H](CCc1ccccc1)Sc1ncc(C#N)c(N)n1 ZINC000048628361 175440797 /nfs/dbraw/zinc/44/07/97/175440797.db2.gz URXHVXLZVBBOAW-LLVKDONJSA-N 0 0 284.388 3.044 50 30 CGEARN N#Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12 ZINC000051319077 175524004 /nfs/dbraw/zinc/52/40/04/175524004.db2.gz MBFDIQZYXGVCQR-UHFFFAOYSA-N 0 0 275.311 3.152 50 30 CGEARN COC(=O)c1cc2ccsc2n1Cc1cccc(C#N)c1 ZINC000064659225 175696774 /nfs/dbraw/zinc/69/67/74/175696774.db2.gz DGRVXMFHFFFHPY-UHFFFAOYSA-N 0 0 296.351 3.409 50 30 CGEARN CCn1c(C)cc(C(=O)CSc2cc(C#N)ccn2)c1C ZINC000070017689 175867562 /nfs/dbraw/zinc/86/75/62/175867562.db2.gz VBWXKDCZOPBTFO-UHFFFAOYSA-N 0 0 299.399 3.367 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@H]1C[C@H]1c1cccc(F)c1 ZINC000071795748 176264370 /nfs/dbraw/zinc/26/43/70/176264370.db2.gz OWDXJXAMXYNRAT-GJZGRUSLSA-N 0 0 280.302 3.440 50 30 CGEARN N#Cc1ccccc1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 ZINC000071795746 176264652 /nfs/dbraw/zinc/26/46/52/176264652.db2.gz OWDXJXAMXYNRAT-CABCVRRESA-N 0 0 280.302 3.440 50 30 CGEARN Cn1cc(CNc2c(C#N)cnc3ccc(Cl)cc32)cn1 ZINC000072302081 176365221 /nfs/dbraw/zinc/36/52/21/176365221.db2.gz QWYBWAZKXHQPGH-UHFFFAOYSA-N 0 0 297.749 3.105 50 30 CGEARN Cc1cc(C)n([C@@H](C)C(=O)N(CCC#N)c2ccccc2)n1 ZINC000078999878 177413830 /nfs/dbraw/zinc/41/38/30/177413830.db2.gz BSPLOXUZNKOREX-HNNXBMFYSA-N 0 0 296.374 3.008 50 30 CGEARN C=C(Br)CSc1nnc(NC2CC2)s1 ZINC000048834117 416461509 /nfs/dbraw/zinc/46/15/09/416461509.db2.gz WFMSGASGVZAFHD-UHFFFAOYSA-N 0 0 292.227 3.113 50 30 CGEARN COc1cccc(/C=C2\COc3ccccc3C2=O)c1 ZINC000013137633 278007115 /nfs/dbraw/zinc/00/71/15/278007115.db2.gz KINCTXZFCJAUIZ-UKTHLTGXSA-N 0 0 266.296 3.354 50 30 CGEARN CC(C)c1ccc([C@H]2C[C@H]2C(=O)NC2(C#N)CC2)cc1 ZINC000077002915 278051121 /nfs/dbraw/zinc/05/11/21/278051121.db2.gz AVVJRMYLKDBIFQ-HUUCEWRRSA-N 0 0 268.360 3.086 50 30 CGEARN CC(C)n1c2ccccc2nc1[C@@H]1CCCN(CC#N)C1 ZINC000071907424 278124816 /nfs/dbraw/zinc/12/48/16/278124816.db2.gz ULKYHXLMLFCQBY-CQSZACIVSA-N 0 0 282.391 3.320 50 30 CGEARN CC(C)n1ncc2c1[C@@H](NC(=O)C(F)F)CCC2 ZINC000328587381 278144793 /nfs/dbraw/zinc/14/47/93/278144793.db2.gz KCBGXTIAKRHUKE-VIFPVBQESA-N 0 0 257.284 3.063 50 30 CGEARN Cc1cccc2c1C(=O)N(C)[C@@H](c1ccc(C#N)cc1)N2 ZINC000069493641 278933780 /nfs/dbraw/zinc/93/37/80/278933780.db2.gz VRDCZWHULOQLMZ-INIZCTEOSA-N 0 0 277.327 3.063 50 30 CGEARN CCSC1=N/C(=C/c2ccc(OC)cc2)C(=O)S1 ZINC000004718051 280035095 /nfs/dbraw/zinc/03/50/95/280035095.db2.gz YOWJOZMIOPWLHF-DHZHZOJOSA-N 0 0 279.386 3.419 50 30 CGEARN CO[C@H]1C=C[C@H](C)[C@](C)(c2ccccc2)C1(C#N)C#N ZINC000004568265 294488373 /nfs/dbraw/zinc/48/83/73/294488373.db2.gz HSQRNZAXHVEEGQ-CWRNSKLLSA-N 0 0 266.344 3.199 50 30 CGEARN N#CCc1c(Br)ccc(F)c1Br ZINC000263624319 294811747 /nfs/dbraw/zinc/81/17/47/294811747.db2.gz PHNQGOLEJCFOCY-UHFFFAOYSA-N 0 0 292.933 3.417 50 30 CGEARN Cc1ccc(S(=O)(=O)/C=C/C#CC(C)(C)C)cc1 ZINC000002836994 301658106 /nfs/dbraw/zinc/65/81/06/301658106.db2.gz JGYXXPVUCXWIME-WUXMJOGZSA-N 0 0 262.374 3.332 50 30 CGEARN N#CCCN1CCC[C@@H]1c1nc2ccccc2s1 ZINC000015452162 303153436 /nfs/dbraw/zinc/15/34/36/303153436.db2.gz LQCSBMDGLKBDCB-GFCCVEGCSA-N 0 0 257.362 3.347 50 30 CGEARN N#Cc1c(F)cccc1N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000281734012 303176108 /nfs/dbraw/zinc/17/61/08/303176108.db2.gz DSYAUNOZPOAWBD-MJEQTWJJSA-N 0 0 288.366 3.217 50 30 CGEARN N#Cc1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000002766502 303214628 /nfs/dbraw/zinc/21/46/28/303214628.db2.gz BJSGDXPJYADLNY-PSASIEDQSA-N 0 0 298.293 3.477 50 30 CGEARN O=c1cc[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000306145349 328757364 /nfs/dbraw/zinc/75/73/64/328757364.db2.gz CFXWBPGZEKPHQV-UHFFFAOYSA-N 0 0 263.112 3.077 50 30 CGEARN CCC(=O)ONc1ccc2nc(SC)sc2c1 ZINC000005501024 326815975 /nfs/dbraw/zinc/81/59/75/326815975.db2.gz UCXGASICHYMQSI-UHFFFAOYSA-N 0 0 268.363 3.298 50 30 CGEARN CCN(CC)C(=O)NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000176165783 335247217 /nfs/dbraw/zinc/24/72/17/335247217.db2.gz XLHGQSQSTXQVIB-UHFFFAOYSA-N 0 0 298.308 3.108 50 30 CGEARN COc1ccc(Cl)cc1NC1=NC[C@H](C)S1 ZINC000000503574 533834915 /nfs/dbraw/zinc/83/49/15/533834915.db2.gz WJDGFFCMECUGRF-ZETCQYMHSA-N 0 0 256.758 3.061 50 30 CGEARN C=C(C)COC(=O)c1cc2sc(N(C)C)nc2s1 ZINC000062279315 518609642 /nfs/dbraw/zinc/60/96/42/518609642.db2.gz ZQXBQMPXYFQJRR-UHFFFAOYSA-N 0 0 282.390 3.157 50 30 CGEARN C=CC/N=C1\NN=C(C23CC4CC(CC(C4)C2)C3)CS1 ZINC000053603573 518683890 /nfs/dbraw/zinc/68/38/90/518683890.db2.gz AVVVPEOBQQMGHE-UHFFFAOYSA-N 0 0 289.448 3.437 50 30 CGEARN CC(=O)C(Cl)=NNc1ccc(Br)cc1 ZINC000100009692 519353083 /nfs/dbraw/zinc/35/30/83/519353083.db2.gz KNZABGDOPMGFMU-LCYFTJDESA-N 0 0 275.533 3.002 50 30 CGEARN CCOC(=NC(=O)c1cccc(C)c1)NCc1ccccc1 ZINC000006891580 520389474 /nfs/dbraw/zinc/38/94/74/520389474.db2.gz HJZRUWLDMCLSOK-UHFFFAOYSA-N 0 0 296.370 3.318 50 30 CGEARN CCN(CCC#N)C(=O)[C@H](C)CCc1cccc(F)c1 ZINC000084774706 520976935 /nfs/dbraw/zinc/97/69/35/520976935.db2.gz NZCAWFQFFXDFMY-CYBMUJFWSA-N 0 0 276.355 3.157 50 30 CGEARN CCc1ccccc1NC(=O)CSc1ncccc1C#N 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C=CCn1c(C)c(C(C)=O)c(N2CCCCC2)nc1=S ZINC000003648011 368517985 /nfs/dbraw/zinc/51/79/85/368517985.db2.gz BMFTWRJWUCXXQN-UHFFFAOYSA-N 0 0 291.420 3.300 50 30 CGEARN C#CCN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O ZINC000004591514 368551751 /nfs/dbraw/zinc/55/17/51/368551751.db2.gz HDRKIGHUCGCYKP-GXDHUFHOSA-N 0 0 285.368 3.480 50 30 CGEARN Cc1ccc(N2CCN(/N=C\c3ccccc3F)CC2)cc1 ZINC000005009164 368559648 /nfs/dbraw/zinc/55/96/48/368559648.db2.gz BKBTXLYFTYLGOG-ZHZULCJRSA-N 0 0 297.377 3.290 50 30 CGEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NN ZINC000005053464 368561635 /nfs/dbraw/zinc/56/16/35/368561635.db2.gz WORMZDNUFFKFAV-UHFFFAOYSA-N 0 0 293.374 3.296 50 30 CGEARN COCc1cc(C)nc(N=NCc2ccc(C)cc2)c1C#N ZINC000004179471 368535568 /nfs/dbraw/zinc/53/55/68/368535568.db2.gz YUTIUEJGSKFSMP-VXLYETTFSA-N 0 0 294.358 3.163 50 30 CGEARN Cc1nc(C#N)c(N=NCc2c(F)cccc2Cl)o1 ZINC000004276511 368540899 /nfs/dbraw/zinc/54/08/99/368540899.db2.gz RKKXIHIEDKEIQC-OMCISZLKSA-N 0 0 278.674 3.093 50 30 CGEARN CN(C)/C=N/c1nc2c(s1)CCc1ccccc1-2 ZINC000004336124 368542938 /nfs/dbraw/zinc/54/29/38/368542938.db2.gz QSTYIDFMCLHHCL-OQLLNIDSSA-N 0 0 257.362 3.130 50 30 CGEARN Nc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000004421887 368546054 /nfs/dbraw/zinc/54/60/54/368546054.db2.gz UPORNSJTCPUYNK-RUDMXATFSA-N 0 0 268.272 3.073 50 30 CGEARN Oc1ccc(Br)cc1CN=Nc1nccs1 ZINC000004387927 368546315 /nfs/dbraw/zinc/54/63/15/368546315.db2.gz OKZIDZZTEGNICL-AWNIVKPZSA-N 0 0 298.165 3.057 50 30 CGEARN C=CCn1c([C@@H](CCC(C)C)C[C@H](C)O)n[nH]c1=S ZINC000004507322 368548754 /nfs/dbraw/zinc/54/87/54/368548754.db2.gz WIXCHPJNAUNGIL-RYUDHWBXSA-N 0 0 283.441 3.417 50 30 CGEARN C=CCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1 ZINC000010338155 368580064 /nfs/dbraw/zinc/58/00/64/368580064.db2.gz BHEAHGNBUOFHDT-UHFFFAOYSA-N 0 0 292.342 3.105 50 30 CGEARN CC[C@@](C)(C#N)NC(=O)c1cc(-c2ccc(C)cc2)on1 ZINC000012846394 368628546 /nfs/dbraw/zinc/62/85/46/368628546.db2.gz LGCXKTNFJLWPBB-INIZCTEOSA-N 0 0 283.331 3.072 50 30 CGEARN CCN(C(=O)c1cccc(C#N)c1)c1ccc(F)cc1 ZINC000012920656 368634144 /nfs/dbraw/zinc/63/41/44/368634144.db2.gz KMQWDKQQUKFGDA-UHFFFAOYSA-N 0 0 268.291 3.364 50 30 CGEARN CC(C)n1nccc1NC(=NC1CC1)c1ccccc1 ZINC000013014840 368640724 /nfs/dbraw/zinc/64/07/24/368640724.db2.gz VHEINCNYOCNYEM-UHFFFAOYSA-N 0 0 268.364 3.485 50 30 CGEARN Fc1cccc(C=NNc2nc3ccccc3[nH]2)c1 ZINC000013133336 368643374 /nfs/dbraw/zinc/64/33/74/368643374.db2.gz YLUFEGJYBQSZHC-UHFFFAOYSA-N 0 0 254.268 3.148 50 30 CGEARN C(=N/NCc1ccccc1)\c1ccc2ncccc2c1 ZINC000013212999 368647560 /nfs/dbraw/zinc/64/75/60/368647560.db2.gz KXVUUUGQERAIMJ-DEDYPNTBSA-N 0 0 261.328 3.359 50 30 CGEARN C=CCSc1nn2c(nnc2-c2ccccc2)s1 ZINC000016138478 368709084 /nfs/dbraw/zinc/70/90/84/368709084.db2.gz VBZJFEBDWKZRCP-UHFFFAOYSA-N 0 0 274.374 3.131 50 30 CGEARN COc1cc(/C=C/C(=O)c2ccco2)cc(OC)c1OC ZINC000016195166 368709674 /nfs/dbraw/zinc/70/96/74/368709674.db2.gz RJHRFPAQAZJXDX-VOTSOKGWSA-N 0 0 288.299 3.202 50 30 CGEARN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000013841691 368668632 /nfs/dbraw/zinc/66/86/32/368668632.db2.gz JBOCJBPPKFFPHW-QPEQYQDCSA-N 0 0 288.288 3.244 50 30 CGEARN C/C(=N/N)c1c(C)c(C)sc1NC(=O)c1ccccc1 ZINC000013941933 368671272 /nfs/dbraw/zinc/67/12/72/368671272.db2.gz GEZYLDHJNTWMPS-ZDLGFXPLSA-N 0 0 287.388 3.300 50 30 CGEARN Cc1ccc(C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000018067873 368737180 /nfs/dbraw/zinc/73/71/80/368737180.db2.gz FRYCBGCSPQJFKH-HNNXBMFYSA-N 0 0 296.395 3.457 50 30 CGEARN C=CCO/N=C(\CCC)C1=C(NC)CC(C)(C)CC1=O ZINC000019204900 368745534 /nfs/dbraw/zinc/74/55/34/368745534.db2.gz CREGDMUISXHGPA-LDADJPATSA-N 0 0 278.396 3.208 50 30 CGEARN C[C@H](Nc1ncccc1C#N)c1ccc(F)cc1F ZINC000025278677 368843429 /nfs/dbraw/zinc/84/34/29/368843429.db2.gz YLTWIRQCZIUVHM-VIFPVBQESA-N 0 0 259.259 3.405 50 30 CGEARN C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC#N ZINC000022970109 368814262 /nfs/dbraw/zinc/81/42/62/368814262.db2.gz ZLIPGYOBKXJBQO-AWEZNQCLSA-N 0 0 293.370 3.455 50 30 CGEARN C=CCNC(=O)c1ccc(COc2ccc(F)cc2F)o1 ZINC000028231338 368883943 /nfs/dbraw/zinc/88/39/43/368883943.db2.gz SIRAHFIQIFNEQE-UHFFFAOYSA-N 0 0 293.269 3.053 50 30 CGEARN COCc1cc(C)nc(NCc2ccccc2)c1C#N ZINC000025766618 368852225 /nfs/dbraw/zinc/85/22/25/368852225.db2.gz MOFDXACMIPRWAC-UHFFFAOYSA-N 0 0 267.332 3.020 50 30 CGEARN Cc1cc(C#N)nc(N2CCC(Cc3ccccc3)CC2)n1 ZINC000032153646 368927939 /nfs/dbraw/zinc/92/79/39/368927939.db2.gz GWGDVFVHZDNPFL-UHFFFAOYSA-N 0 0 292.386 3.116 50 30 CGEARN Cc1cc(NN=Cc2cccnc2)nc2ccccc12 ZINC000032606359 368938889 /nfs/dbraw/zinc/93/88/89/368938889.db2.gz BQSPDJZWEVMDDR-WQRHYEAKSA-N 0 0 262.316 3.384 50 30 CGEARN CC(C)C(=O)[C@H](C#N)c1ccc(Br)cc1 ZINC000036930734 369039478 /nfs/dbraw/zinc/03/94/78/369039478.db2.gz PIIXJDSPFBWSEL-LLVKDONJSA-N 0 0 266.138 3.281 50 30 CGEARN C=CCN(Cc1cccs1)C(=O)CCc1ccco1 ZINC000039975989 369152075 /nfs/dbraw/zinc/15/20/75/369152075.db2.gz XCNBIYZCMIJREX-UHFFFAOYSA-N 0 0 275.373 3.489 50 30 CGEARN COc1ccccc1CNc1cc(C#N)cc([N+](=O)[O-])c1C ZINC000042109491 369201167 /nfs/dbraw/zinc/20/11/67/369201167.db2.gz MQHWELFKHVRJEH-UHFFFAOYSA-N 0 0 297.314 3.396 50 30 CGEARN CC[C@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CC[C@@H]1C ZINC000043762281 369257418 /nfs/dbraw/zinc/25/74/18/369257418.db2.gz WBNNCWWAAQFVDQ-HPHYPMJBSA-N 0 0 294.420 3.085 50 30 CGEARN Cc1nc(SCCOc2ccc(C#N)cc2)oc1C ZINC000048356534 369343834 /nfs/dbraw/zinc/34/38/34/369343834.db2.gz CSXOMZQJYYZKJA-UHFFFAOYSA-N 0 0 274.345 3.334 50 30 CGEARN C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(C#N)cc1 ZINC000057984891 369551313 /nfs/dbraw/zinc/55/13/13/369551313.db2.gz SJKVCIUTCRREIW-JTQLQIEISA-N 0 0 296.292 3.361 50 30 CGEARN N#CC1(NC(=O)c2cccc(Cl)c2Cl)CCC1 ZINC000060372000 369587252 /nfs/dbraw/zinc/58/72/52/369587252.db2.gz PUKLXTZLZVULMH-UHFFFAOYSA-N 0 0 269.131 3.169 50 30 CGEARN Cc1cc(C)nc(NC(=N)Nc2cccc(Cl)c2C)n1 ZINC000066324829 369692844 /nfs/dbraw/zinc/69/28/44/369692844.db2.gz QQHOHLSJMFXUEI-UHFFFAOYSA-N 0 0 289.770 3.114 50 30 CGEARN Cc1c(N[C@H](C)c2ccccn2)cc(C#N)cc1[N+](=O)[O-] ZINC000068658923 369746994 /nfs/dbraw/zinc/74/69/94/369746994.db2.gz UDLFLUFEBBXIOH-LLVKDONJSA-N 0 0 282.303 3.343 50 30 CGEARN N#Cc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)nc1 ZINC000069557932 369763501 /nfs/dbraw/zinc/76/35/01/369763501.db2.gz IDEYGVYHJVGTLR-CQSZACIVSA-N 0 0 293.326 3.023 50 30 CGEARN CN(c1ccccc1)C1CCN(c2ncccc2C#N)CC1 ZINC000069588347 369765421 /nfs/dbraw/zinc/76/54/21/369765421.db2.gz ZMTDCQSUOSHGIJ-UHFFFAOYSA-N 0 0 292.386 3.058 50 30 CGEARN C[C@@]1(O)C=CC(=O)[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000071772352 369810130 /nfs/dbraw/zinc/81/01/30/369810130.db2.gz KYUJMJNTLHFCQR-MOPGFXCFSA-N 0 0 294.350 3.051 50 30 CGEARN N#C[C@@H]1CCCC[C@H]1OC(=O)c1nccc2ccccc21 ZINC000071905077 369812996 /nfs/dbraw/zinc/81/29/96/369812996.db2.gz FAZHNMBAWFDMDO-DZGCQCFKSA-N 0 0 280.327 3.474 50 30 CGEARN C[C@@H](N(C)C(=O)Nc1cccc(C#N)c1)C1(C)CC1 ZINC000075108110 369895017 /nfs/dbraw/zinc/89/50/17/369895017.db2.gz BRKWZWOQTGLKCZ-LLVKDONJSA-N 0 0 257.337 3.211 50 30 CGEARN Cc1nn(C)c(C)c1[C@H]1CCCN1c1cccc(F)c1C#N ZINC000075128686 369895089 /nfs/dbraw/zinc/89/50/89/369895089.db2.gz KWIAFLJRUXGVSZ-MRXNPFEDSA-N 0 0 298.365 3.389 50 30 CGEARN CCC(CC)c1cc(CNc2ccc(C#N)cn2)on1 ZINC000076064088 369927310 /nfs/dbraw/zinc/92/73/10/369927310.db2.gz WYWPASSUCWIMOS-UHFFFAOYSA-N 0 0 270.336 3.457 50 30 CGEARN N#CCc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1 ZINC000089857808 370049397 /nfs/dbraw/zinc/04/93/97/370049397.db2.gz VWCIJJWBVWFARW-MRXNPFEDSA-N 0 0 292.338 3.006 50 30 CGEARN Cc1cccc(C)c1OCCCN(CCC#N)CCC#N ZINC000095399805 370182548 /nfs/dbraw/zinc/18/25/48/370182548.db2.gz HQRYRDPFWFDZCC-UHFFFAOYSA-N 0 0 285.391 3.202 50 30 CGEARN C=C(C)C1=C(CC)C(=O)CN(C(=O)OC(C)(C)C)C1 ZINC000098043391 370260021 /nfs/dbraw/zinc/26/00/21/370260021.db2.gz FVLSRAMBEUHXNV-UHFFFAOYSA-N 0 0 265.353 3.089 50 30 CGEARN COc1ccc(CC/N=C/c2ccccc2O)cc1OC ZINC000100291627 370276123 /nfs/dbraw/zinc/27/61/23/370276123.db2.gz ASARVGFHKPGWSZ-LDADJPATSA-N 0 0 285.343 3.071 50 30 CGEARN N#Cc1ccccc1NC=C1OC(=O)c2ccccc21 ZINC000100324698 370276240 /nfs/dbraw/zinc/27/62/40/370276240.db2.gz GMSSVVUVDGFXLI-GDNBJRDFSA-N 0 0 262.268 3.139 50 30 CGEARN O/N=C/c1cccn1-c1ncc(C(F)(F)F)cc1Cl ZINC000100468437 370280164 /nfs/dbraw/zinc/28/01/64/370280164.db2.gz FOLSOLHOFQDVLS-UBKPWBPPSA-N 0 0 289.644 3.353 50 30 CGEARN C=CCc1c(C)[nH]c2cc(-c3cccc(C)c3)nn2c1=O ZINC000100593688 370280778 /nfs/dbraw/zinc/28/07/78/370280778.db2.gz DWFJXMBTMNPTNV-UHFFFAOYSA-N 0 0 279.343 3.447 50 30 CGEARN C=CCN(C)C(=O)NCc1csc(-c2ccccc2)n1 ZINC000155492177 371930880 /nfs/dbraw/zinc/93/08/80/371930880.db2.gz GBWKMXZYIPQXFG-UHFFFAOYSA-N 0 0 287.388 3.138 50 30 CGEARN C[C@@H](NCc1cc(C#N)ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000173450747 373141780 /nfs/dbraw/zinc/14/17/80/373141780.db2.gz XZPUCSSYWCLXEI-LLVKDONJSA-N 0 0 299.305 3.456 50 30 CGEARN CCN(C)c1cccc(NC(=O)N(CC)C[C@H](C)C#N)c1 ZINC000078542251 541916540 /nfs/dbraw/zinc/91/65/40/541916540.db2.gz BDRHDFJYHLIPNG-CYBMUJFWSA-N 0 0 288.395 3.156 50 30 CGEARN C=CC(=O)N[C@H](CC)[C@@H](c1ccc(C)cc1)n1cncn1 ZINC000328600574 374368043 /nfs/dbraw/zinc/36/80/43/374368043.db2.gz YTDBPANLYSXVHE-GDBMZVCRSA-N 0 0 284.363 3.097 50 30 CGEARN CCN(CC#N)C(=O)/C(C)=C\c1ccc(Cl)cc1 ZINC000221988105 376226181 /nfs/dbraw/zinc/22/61/81/376226181.db2.gz FMJDOVFIFFQVDK-KHPPLWFESA-N 0 0 262.740 3.115 50 30 CGEARN COc1cc(C=Nc2ccc(C)cc2O)ccc1OC(C)=O ZINC000252462023 377623816 /nfs/dbraw/zinc/62/38/16/377623816.db2.gz PFTDIUKYENWUSL-UHFFFAOYSA-N 0 0 299.326 3.385 50 30 CGEARN Fc1cccc(CN=Nc2nncc(-c3ccccc3)n2)c1 ZINC000252595581 377641592 /nfs/dbraw/zinc/64/15/92/377641592.db2.gz CCOQHGVGAIWOGQ-UHFFFAOYSA-N 0 0 293.305 3.124 50 30 CGEARN Cc1oc(N=Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000252620839 377643395 /nfs/dbraw/zinc/64/33/95/377643395.db2.gz MNBFYIYGJABNPH-UHFFFAOYSA-N 0 0 269.260 3.427 50 30 CGEARN CCCCC[C@H]1C(=NOC(C)=O)CC[C@H]1CC(=O)OC ZINC000252679996 377650090 /nfs/dbraw/zinc/65/00/90/377650090.db2.gz UOKKDVAEKABFRY-QWHCGFSZSA-N 0 0 283.368 3.075 50 30 biogenic CGEARN C[C@H]1CC[C@H](c2ccccc2)N(c2ccc(C#N)nn2)C1 ZINC000253418440 377692121 /nfs/dbraw/zinc/69/21/21/377692121.db2.gz QCWCWVCJEDCKEO-XJKSGUPXSA-N 0 0 278.359 3.326 50 30 CGEARN O=C1C=C(Nc2ccc(F)cc2)C(=O)c2ccccc21 ZINC000026498714 284780741 /nfs/dbraw/zinc/78/07/41/284780741.db2.gz ZOXJEXYGNDMQLG-UHFFFAOYSA-N 0 0 267.259 3.201 50 30 CGEARN CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000000043609 169515738 /nfs/dbraw/zinc/51/57/38/169515738.db2.gz CTEJIKZVEBLLHU-VBKFSLOCSA-N 0 0 293.322 3.430 50 30 CGEARN Cc1ccc(-c2csc([S@](C)=O)c2C#N)cc1 ZINC000000124838 169544656 /nfs/dbraw/zinc/54/46/56/169544656.db2.gz NCFVGGKBAMASBY-QGZVFWFLSA-N 0 0 261.371 3.333 50 30 CGEARN O=C1CCCCC1=CNc1ccc(Br)cn1 ZINC000105901928 296316743 /nfs/dbraw/zinc/31/67/43/296316743.db2.gz SNPVXUKYEUGPJC-VQHVLOKHSA-N 0 0 281.153 3.283 50 30 CGEARN C=CCn1c(SCC)nc2sc(C)c(C)c2c1=O ZINC000000276110 169594853 /nfs/dbraw/zinc/59/48/53/169594853.db2.gz YZGKDXYPSYYQOZ-UHFFFAOYSA-N 0 0 280.418 3.373 50 30 CGEARN NC(=O)c1ccccc1/N=C/c1ccccc1Cl ZINC000000297325 169600496 /nfs/dbraw/zinc/60/04/96/169600496.db2.gz RTLNNIUYFMTPCY-RQZCQDPDSA-N 0 0 258.708 3.190 50 30 CGEARN CC[C@H](C(=O)ONC(=N)c1ccccc1)c1ccccc1 ZINC000004680455 260015758 /nfs/dbraw/zinc/01/57/58/260015758.db2.gz JUSUBFHPLAZWCU-HNNXBMFYSA-N 0 0 282.343 3.044 50 30 CGEARN CC1(C)C[C@H]1c1nnc(COc2ccccc2C#N)o1 ZINC000521393800 256855096 /nfs/dbraw/zinc/85/50/96/256855096.db2.gz GFCKRCCDNCQMBW-NSHDSACASA-N 0 0 269.304 3.034 50 30 CGEARN COc1ccc(-c2oc(=O)c(C#N)c(SC)c2C)cc1 ZINC000096319448 256889130 /nfs/dbraw/zinc/88/91/30/256889130.db2.gz BVNAIKKJMXBBDM-UHFFFAOYSA-N 0 0 287.340 3.217 50 30 CGEARN N#Cc1c(Br)cccc1NN1CCCCC1 ZINC000095081093 184937396 /nfs/dbraw/zinc/93/73/96/184937396.db2.gz YXBHTKMDRDONAR-UHFFFAOYSA-N 0 0 280.169 3.134 50 30 CGEARN Cc1cc(C)n(-c2ccc(C#N)c(C(F)(F)F)c2)n1 ZINC000036805597 391976772 /nfs/dbraw/zinc/97/67/72/391976772.db2.gz DTBSPBRLAFAIOA-UHFFFAOYSA-N 0 0 265.238 3.380 50 30 CGEARN Cc1nn(C)c(C)c1CNc1cc(Cl)ccc1C#N ZINC000036954179 391978926 /nfs/dbraw/zinc/97/89/26/391978926.db2.gz WTRVUQYCHXFPJD-UHFFFAOYSA-N 0 0 274.755 3.174 50 30 CGEARN C=CCCO[C@H](C)C(=O)Nc1nc(-c2ccco2)cs1 ZINC000049341855 392044358 /nfs/dbraw/zinc/04/43/58/392044358.db2.gz XZERFBFRNXFNIM-SNVBAGLBSA-N 0 0 292.360 3.323 50 30 CGEARN C=CCN(Cc1ccco1)C(=O)c1sc(CC)nc1C ZINC000065451102 392147081 /nfs/dbraw/zinc/14/70/81/392147081.db2.gz RWXQLXSSLAMEJK-UHFFFAOYSA-N 0 0 290.388 3.435 50 30 CGEARN C=CCn1cc(CN(C)[C@@H](C)c2nccs2)c(C)n1 ZINC000055036473 392095477 /nfs/dbraw/zinc/09/54/77/392095477.db2.gz SDBSSUDYNNFFAT-LBPRGKRZSA-N 0 0 276.409 3.027 50 30 CGEARN N#CC1(C(=O)OCc2cc(-c3ccccc3)no2)CCCC1 ZINC000058183271 392112784 /nfs/dbraw/zinc/11/27/84/392112784.db2.gz ODVCNAJQGZMDBM-UHFFFAOYSA-N 0 0 296.326 3.469 50 30 CGEARN CCN(C[C@@H](C)C#N)C(=O)CSc1ccc(F)c(F)c1 ZINC000058293429 392113870 /nfs/dbraw/zinc/11/38/70/392113870.db2.gz VJZDHTLFHPIJDQ-JTQLQIEISA-N 0 0 298.358 3.065 50 30 CGEARN C[C@H](C1CC1)N(CCC#N)Cc1nc2c(cccc2F)[nH]1 ZINC000071897155 392193041 /nfs/dbraw/zinc/19/30/41/392193041.db2.gz JOOXCRBZSVCYPM-LLVKDONJSA-N 0 0 286.354 3.216 50 30 CGEARN N#Cc1ccc(Br)cc1NN1CCCCC1 ZINC000095081337 392243257 /nfs/dbraw/zinc/24/32/57/392243257.db2.gz CJEGTNLALULWKA-UHFFFAOYSA-N 0 0 280.169 3.134 50 30 CGEARN CC(C)c1csc([C@H](C#N)C(=O)c2cccn2C)n1 ZINC000080457686 392221746 /nfs/dbraw/zinc/22/17/46/392221746.db2.gz XRENREDUQYSEPW-SNVBAGLBSA-N 0 0 273.361 3.095 50 30 CGEARN O=C(C=Cc1ccsc1)Nc1n[nH]c(-c2ccccn2)n1 ZINC000096313802 392248292 /nfs/dbraw/zinc/24/82/92/392248292.db2.gz ICKZPPGUUMABNJ-PLNGDYQASA-N 0 0 297.343 3.230 50 30 CGEARN N#Cc1c(F)cccc1N1CCN(c2ccc(F)cc2)CC1 ZINC000001425916 134533236 /nfs/dbraw/zinc/53/32/36/134533236.db2.gz SERQBEYOBLKYCN-UHFFFAOYSA-N 0 0 299.324 3.163 50 30 CGEARN C=C1CC/C(=N/O)[C@](C)(NO)CC[C@H]2[C@H]1CC2(C)C ZINC000101393036 397644879 /nfs/dbraw/zinc/64/48/79/397644879.db2.gz OVUMAORDFYWCGK-BENLZZHESA-N 0 0 266.385 3.347 50 30 CGEARN C[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000019708280 397604493 /nfs/dbraw/zinc/60/44/93/397604493.db2.gz AQVVNDBOOJFKHM-JTQLQIEISA-N 0 0 281.334 3.466 50 30 CGEARN N#Cc1ccccc1C(=O)N1CC[C@H]1c1ccc(F)cc1 ZINC000219474820 397667055 /nfs/dbraw/zinc/66/70/55/397667055.db2.gz ZJDNTHRGVUNTOH-INIZCTEOSA-N 0 0 280.302 3.285 50 30 CGEARN Cc1ccc(S(=O)(=O)N/N=C2\[C@@H](C)CCC2(C)C)cc1 ZINC000043762105 292172373 /nfs/dbraw/zinc/17/23/73/292172373.db2.gz HVWLGCVPRUTNBA-ZLUHGAPXSA-N 0 0 294.420 3.085 50 30 CGEARN COc1ccc(NC(=S)Nc2ccccn2)cc1 ZINC000008553060 286269045 /nfs/dbraw/zinc/26/90/45/286269045.db2.gz PZCDNWLGSCLQCC-UHFFFAOYSA-N 0 0 259.334 3.120 50 30 CGEARN COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1OC ZINC000000237562 286336854 /nfs/dbraw/zinc/33/68/54/286336854.db2.gz WTRHBZIFGVSZRW-UHFFFAOYSA-N 0 0 275.348 3.389 50 30 CGEARN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H](CC)CO)c1 ZINC000003166627 169863711 /nfs/dbraw/zinc/86/37/11/169863711.db2.gz LPJZSPQGUUOWHO-OAHLLOKOSA-N 0 0 290.407 3.025 50 30 CGEARN COc1ccccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000003611778 169902487 /nfs/dbraw/zinc/90/24/87/169902487.db2.gz MVAGPMJEEXKHHM-UHFFFAOYSA-N 0 0 270.244 3.267 50 30 CGEARN Cc1ncc(CO)c(/C=N/c2cccc3ccccc32)c1O ZINC000004703526 170001987 /nfs/dbraw/zinc/00/19/87/170001987.db2.gz AGZGDAFAOXSJAF-KEBDBYFISA-N 0 0 292.338 3.492 50 30 CGEARN C=C(C)[C@@H]1CC=C(C)[C@](O)(CSc2nccn2C)C1 ZINC000005130586 170069176 /nfs/dbraw/zinc/06/91/76/170069176.db2.gz MEKGYPNHDQNOLM-UKRRQHHQSA-N 0 0 278.421 3.176 50 30 CGEARN NC(=NOCc1ccc(Cl)c(Cl)c1)c1cccnc1 ZINC000005263416 170081309 /nfs/dbraw/zinc/08/13/09/170081309.db2.gz ZXHWIMDICYAGFH-UHFFFAOYSA-N 0 0 296.157 3.226 50 30 CGEARN COc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1F ZINC000005511493 170106525 /nfs/dbraw/zinc/10/65/25/170106525.db2.gz CNULSGMLNLIIDM-UHFFFAOYSA-N 0 0 289.237 3.064 50 30 CGEARN Cc1ccc(NN=C2C(=O)N(C)C(=O)C(C#N)=C2C)cc1C ZINC000006503694 170207819 /nfs/dbraw/zinc/20/78/19/170207819.db2.gz FCRYPWJEYLTQOR-VHEBQXMUSA-N 0 0 296.330 3.303 50 30 CGEARN C/C(=C\C(=O)C(F)(F)F)N(C)CCOc1ccccc1 ZINC000006585649 170216473 /nfs/dbraw/zinc/21/64/73/170216473.db2.gz JOPVJOLKPYVMFM-ZHACJKMWSA-N 0 0 287.281 3.032 50 30 CGEARN CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(C)n1 ZINC000006636578 170220806 /nfs/dbraw/zinc/22/08/06/170220806.db2.gz PYALNQBRKMDTTR-RMKNXTFCSA-N 0 0 258.296 3.247 50 30 CGEARN COc1cc(C(=O)/C=C/c2ccc(F)cc2)ccc1O ZINC000006646395 170221972 /nfs/dbraw/zinc/22/19/72/170221972.db2.gz DQFFJCPPUCZRKT-XBXARRHUSA-N 0 0 272.275 3.436 50 30 CGEARN C=C(C)COc1ccc(C(=O)Nc2nccs2)cc1 ZINC000006746449 170239242 /nfs/dbraw/zinc/23/92/42/170239242.db2.gz IHCABPHPFGYSQU-UHFFFAOYSA-N 0 0 274.345 3.350 50 30 CGEARN CCN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1 ZINC000006784963 170243579 /nfs/dbraw/zinc/24/35/79/170243579.db2.gz CFKZNBLROLNTIX-UHFFFAOYSA-N 0 0 264.328 3.221 50 30 CGEARN C[C@@H](C#N)Oc1ccc(C(=O)c2ccccc2)cc1 ZINC000007004178 170261548 /nfs/dbraw/zinc/26/15/48/170261548.db2.gz ITQGKXLDDBZPQR-LBPRGKRZSA-N 0 0 251.285 3.208 50 30 CGEARN COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1F ZINC000007073917 170266645 /nfs/dbraw/zinc/26/66/45/170266645.db2.gz ATSFKOKJIOOEGC-LLVKDONJSA-N 0 0 298.317 3.197 50 30 CGEARN CS/C(=N/C#N)SCC(=O)c1ccc(Cl)cc1 ZINC000008238086 170326441 /nfs/dbraw/zinc/32/64/41/170326441.db2.gz YWESPRFIXPIZNV-KAMYIIQDSA-N 0 0 284.793 3.456 50 30 CGEARN CCOc1ccc(-c2nnc(S[C@@H](C)C#N)o2)cc1 ZINC000008271494 170328154 /nfs/dbraw/zinc/32/81/54/170328154.db2.gz QVSYAGQUTOWEBG-VIFPVBQESA-N 0 0 275.333 3.139 50 30 CGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1 ZINC000008549995 170339665 /nfs/dbraw/zinc/33/96/65/170339665.db2.gz CFQBPUCRXYUCSE-UHFFFAOYSA-N 0 0 294.354 3.163 50 30 CGEARN Cc1c(/C=C/C(=O)c2cccs2)cc(C#N)n1C ZINC000009721221 170384664 /nfs/dbraw/zinc/38/46/64/170384664.db2.gz NVIIZOILVCXIKM-AATRIKPKSA-N 0 0 256.330 3.163 50 30 CGEARN C#CC(CC)(CC)NC(=O)CSc1ncccc1Cl ZINC000011249517 170416901 /nfs/dbraw/zinc/41/69/01/170416901.db2.gz OFDYQRDHGYEBRI-UHFFFAOYSA-N 0 0 296.823 3.135 50 30 CGEARN Cc1cccc(OCCCNC(=O)c2ccc(C#N)cc2)c1 ZINC000012397585 170485046 /nfs/dbraw/zinc/48/50/46/170485046.db2.gz OGFVYTANAVIMMQ-UHFFFAOYSA-N 0 0 294.354 3.066 50 30 CGEARN N#CCCn1c2ccccc2nc1-c1cscn1 ZINC000012541058 170495816 /nfs/dbraw/zinc/49/58/16/170495816.db2.gz NYHOGAAZUURKIF-UHFFFAOYSA-N 0 0 254.318 3.073 50 30 CGEARN N#Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 ZINC000012974099 170524231 /nfs/dbraw/zinc/52/42/31/170524231.db2.gz ZQWPAMLXJGPDQH-UHFFFAOYSA-N 0 0 289.338 3.012 50 30 CGEARN C=C(C)CNC(=S)Nc1ccc(Br)cc1 ZINC000018168594 170744736 /nfs/dbraw/zinc/74/47/36/170744736.db2.gz ZPOMZGADVPUVDU-UHFFFAOYSA-N 0 0 285.210 3.312 50 30 CGEARN CCOc1cc(/C=N/O)ccc1OCc1ccccc1 ZINC000018251316 170749109 /nfs/dbraw/zinc/74/91/09/170749109.db2.gz TVVQTPSJGOWDKY-GZTJUZNOSA-N 0 0 271.316 3.472 50 30 CGEARN COc1ccc(C)cc1NCc1ccc(C#N)cc1 ZINC000019914430 170924476 /nfs/dbraw/zinc/92/44/76/170924476.db2.gz NQGAVKJXEIFVEJ-UHFFFAOYSA-N 0 0 252.317 3.487 50 30 CGEARN CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N 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ZINC000045795969 175383906 /nfs/dbraw/zinc/38/39/06/175383906.db2.gz QEDQTUGQJQSCMX-UHFFFAOYSA-N 0 0 262.316 3.097 50 30 CGEARN Cc1c(C(C)C)nc(N)c(C#N)c1-c1ccncc1 ZINC000071750323 176259312 /nfs/dbraw/zinc/25/93/12/176259312.db2.gz NLQQSSJZDFSQMS-UHFFFAOYSA-N 0 0 252.321 3.029 50 30 CGEARN CCc1ccc(CNC(=O)c2cccc(C#N)c2)cc1 ZINC000072331660 176370280 /nfs/dbraw/zinc/37/02/80/176370280.db2.gz MRGVYSZZFFTNMC-UHFFFAOYSA-N 0 0 264.328 3.051 50 30 CGEARN CC(C)c1ncc2c(n1)CN(Cc1cccc(C#N)c1)CC2 ZINC000078788166 177388311 /nfs/dbraw/zinc/38/83/11/177388311.db2.gz SQODGNSAVGOJHI-UHFFFAOYSA-N 0 0 292.386 3.030 50 30 CGEARN COc1ccccc1C[C@H](C)Nc1ccc(C#N)cn1 ZINC000048566281 416454705 /nfs/dbraw/zinc/45/47/05/416454705.db2.gz OZAPURDGYSUGQU-LBPRGKRZSA-N 0 0 267.332 3.005 50 30 CGEARN C[C@H](N(C)C(=O)/C=C/c1ccc(C#N)cc1)C(C)(C)C ZINC000030423337 260140554 /nfs/dbraw/zinc/14/05/54/260140554.db2.gz HYCNRPGGWOMZFO-NHAQELONSA-N 0 0 270.376 3.464 50 30 CGEARN N#Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1 ZINC000012947410 261672830 /nfs/dbraw/zinc/67/28/30/261672830.db2.gz WUDFPZVJPYSYBJ-UHFFFAOYSA-N 0 0 270.719 3.393 50 30 CGEARN N#CC1CCN(C(=O)/C=C\c2ccnc3ccccc23)CC1 ZINC000491870473 262137801 /nfs/dbraw/zinc/13/78/01/262137801.db2.gz VHEDHRDLUFHTOT-WAYWQWQTSA-N 0 0 291.354 3.010 50 30 CGEARN N#CC1(C(=O)Nc2ccc3nccnc3c2)CCCCC1 ZINC000057395694 262348942 /nfs/dbraw/zinc/34/89/42/262348942.db2.gz IMCVTZRZKLGKAT-UHFFFAOYSA-N 0 0 280.331 3.042 50 30 CGEARN CC1CCN(C(=O)NC2(c3cccc(C#N)c3)CC2)CC1 ZINC000328897758 263890894 /nfs/dbraw/zinc/89/08/94/263890894.db2.gz WIBITBOGJHFVJU-UHFFFAOYSA-N 0 0 283.375 3.193 50 30 CGEARN N#Cc1ccc(OCC(=O)c2cccc(Cl)c2)cc1 ZINC000002620967 269988388 /nfs/dbraw/zinc/98/83/88/269988388.db2.gz FCSXJEIGZKBTMD-UHFFFAOYSA-N 0 0 271.703 3.473 50 30 CGEARN CCOc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000000547737 276501128 /nfs/dbraw/zinc/50/11/28/276501128.db2.gz OEFMHNAQVUFOJO-UHFFFAOYSA-N 0 0 288.391 3.402 50 30 CGEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC ZINC000000272550 276657302 /nfs/dbraw/zinc/65/73/02/276657302.db2.gz DSLDSOQPUFCHSI-UHFFFAOYSA-N 0 0 264.332 3.272 50 30 CGEARN Brc1ccc(C=NNC2=NCCCCC2)cc1 ZINC000004600199 276767052 /nfs/dbraw/zinc/76/70/52/276767052.db2.gz HPNKLKFLDJNHNJ-MHWRWJLKSA-N 0 0 294.196 3.345 50 30 CGEARN CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1 ZINC000001403531 277065437 /nfs/dbraw/zinc/06/54/37/277065437.db2.gz ZVJCAZYCLGOEGI-UHFFFAOYSA-N 0 0 292.338 3.003 50 30 CGEARN CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1 ZINC000002766488 277242304 /nfs/dbraw/zinc/24/23/04/277242304.db2.gz KUFKONXSKUORQN-DTWKUNHWSA-N 0 0 272.274 3.088 50 30 CGEARN COc1ccc(/N=C/c2ccc(N(C)C)c(C#N)c2)cc1 ZINC000000112638 277869033 /nfs/dbraw/zinc/86/90/33/277869033.db2.gz AYWOKZNKVURANW-XDHOZWIPSA-N 0 0 279.343 3.383 50 30 CGEARN Cc1ccc(-c2nn3c(CC#N)nnc3c3ccccc32)cc1 ZINC000001431638 280730216 /nfs/dbraw/zinc/73/02/16/280730216.db2.gz TWIRLWWWOPDINB-UHFFFAOYSA-N 0 0 299.337 3.319 50 30 CGEARN Cc1[nH]nc2c1[C@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000015953042 293128234 /nfs/dbraw/zinc/12/82/34/293128234.db2.gz JZFBCXGTJRQYPK-AWEZNQCLSA-N 0 0 285.372 3.344 50 30 CGEARN N#Cc1cc(Br)cc(F)c1Br ZINC000263624420 294871399 /nfs/dbraw/zinc/87/13/99/294871399.db2.gz QHLPCUKCVZTGNI-UHFFFAOYSA-N 0 0 278.906 3.222 50 30 CGEARN O=C1C=CC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 ZINC000017744755 304620036 /nfs/dbraw/zinc/62/00/36/304620036.db2.gz WHGYFGNRTSDCBM-KHSMEXAKSA-N 0 0 286.330 3.218 50 30 CGEARN N#Cc1cccnc1N[C@H]1CCCOc2ccc(F)cc21 ZINC000053583134 303208900 /nfs/dbraw/zinc/20/89/00/303208900.db2.gz UCMVXZURWBXSLM-AWEZNQCLSA-N 0 0 283.306 3.418 50 30 CGEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000001422971 326794497 /nfs/dbraw/zinc/79/44/97/326794497.db2.gz KTWYYEFBHFDCSE-GFCCVEGCSA-N 0 0 288.318 3.499 50 30 CGEARN CCNc1ccccc(C(=O)/C=C/c2ncccc2C)c1=O ZINC000004661362 326812026 /nfs/dbraw/zinc/81/20/26/326812026.db2.gz LFWMAMYVIXUJRN-ZHACJKMWSA-N 0 0 294.354 3.078 50 30 CGEARN CC(C)(C#N)CC[S@](=O)c1ccc(C(F)(F)F)cn1 ZINC000123363928 329527777 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