smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c(ccc3ccccc23)S/C1=C/c1ccccc1 ZINC000000292538 169599109 /nfs/dbraw/zinc/59/91/09/169599109.db2.gz TXNSEUBNMGRJLZ-SFQUDFHCSA-N 0 0 288.371 5.169 10 30 CKEERN COc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1 ZINC000000297295 567824308 /nfs/dbraw/zinc/82/43/08/567824308.db2.gz UIVJWYFCMFKTFX-UDWIEESQSA-N 0 0 295.769 5.252 10 30 CKEERN CCOc1ccccc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000297544 230365900 /nfs/dbraw/zinc/36/59/00/230365900.db2.gz LFDZJHBPLOWLLW-VCHYOVAHSA-N 0 0 294.181 5.143 10 30 CKEERN Cc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)s1 ZINC000000498856 169656825 /nfs/dbraw/zinc/65/68/25/169656825.db2.gz OXAGSOOCSBDCRU-VIZOYTHASA-N 0 0 270.184 5.114 10 30 CKEERN C=CCN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000000547069 526519264 /nfs/dbraw/zinc/51/92/64/526519264.db2.gz JDAQQRWJGDEVJG-UHFFFAOYSA-N 0 0 273.788 5.129 10 30 CKEERN CC(C)c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1 ZINC000000575461 169671392 /nfs/dbraw/zinc/67/13/92/169671392.db2.gz NGBKNYYSHDMHNL-VXLYETTFSA-N 0 0 292.209 5.867 10 30 CKEERN Fc1ccc(/C=N\c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000580735 169672726 /nfs/dbraw/zinc/67/27/26/169672726.db2.gz COVAGYQZDVEHCK-STZFKDTASA-N 0 0 290.341 5.320 10 30 CKEERN Cc1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000000584452 169673047 /nfs/dbraw/zinc/67/30/47/169673047.db2.gz GDNYWZWSVOMAPE-OMCISZLKSA-N 0 0 288.561 5.299 10 30 CKEERN CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1 ZINC000001105015 570348766 /nfs/dbraw/zinc/34/87/66/570348766.db2.gz BABQFMPURPKJNW-UDWIEESQSA-N 0 0 266.388 5.079 10 30 CKEERN CC(C)=CCC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O ZINC000001530278 560181358 /nfs/dbraw/zinc/18/13/58/560181358.db2.gz WALCBDVYDNDULV-RVDMUPIBSA-N 0 0 294.394 5.075 10 30 in-vitro CKEERN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000001530341 290881013 /nfs/dbraw/zinc/88/10/13/290881013.db2.gz ONVABDHFQKWOSV-HPUSYDDDSA-N 0 0 272.476 5.975 10 30 biogenic,in-vitro CKEERN CCCCCCCCCCCC[C@H]1CCCS1 ZINC000001532143 560181591 /nfs/dbraw/zinc/18/15/91/560181591.db2.gz OGNMSZFPUKYWMR-INIZCTEOSA-N 0 0 256.499 6.193 10 30 in-vitro CKEERN CCCCCCCCCCCC[C@@H]1CCCS1 ZINC000001532144 560181584 /nfs/dbraw/zinc/18/15/84/560181584.db2.gz OGNMSZFPUKYWMR-MRXNPFEDSA-N 0 0 256.499 6.193 10 30 in-vitro CKEERN CCCCCCCCCCCCN(C)c1ccccc1 ZINC000001601012 260005883 /nfs/dbraw/zinc/00/58/83/260005883.db2.gz GOJIVVWJAXAPGS-UHFFFAOYSA-N 0 0 275.480 6.044 10 30 CKEERN CCCCCCCCCCCc1cccc2ccccc21 ZINC000001716209 528125206 /nfs/dbraw/zinc/12/52/06/528125206.db2.gz DDAIBSKPPVQJSU-UHFFFAOYSA-N 0 0 282.471 6.913 10 30 CKEERN C=C[C@](C)(CCC=C(C)C)OC(=O)CCCCCCC ZINC000001850773 574411584 /nfs/dbraw/zinc/41/15/84/574411584.db2.gz OJKMRECJBIPPRG-GOSISDBHSA-N 0 0 280.452 5.581 10 30 endogenous,in-man CKEERN C=C[C@@](C)(CCC=C(C)C)OC(=O)CCCCCCC ZINC000001850774 574411618 /nfs/dbraw/zinc/41/16/18/574411618.db2.gz OJKMRECJBIPPRG-SFHVURJKSA-N 0 0 280.452 5.581 10 30 endogenous,in-man CKEERN N#CCc1c2ccccc2cc2c3ccccc3ccc21 ZINC000002032141 169769768 /nfs/dbraw/zinc/76/97/68/169769768.db2.gz GHUUNAACTDWPKC-UHFFFAOYSA-N 0 0 267.331 5.212 10 30 in-vitro CKEERN C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1 ZINC000002039325 560186123 /nfs/dbraw/zinc/18/61/23/560186123.db2.gz VCOVNILQQQZROK-PIKOESSRSA-N 0 0 272.476 6.142 10 30 in-vitro CKEERN CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C ZINC000002097478 567844947 /nfs/dbraw/zinc/84/49/47/567844947.db2.gz YFIKBFNWYFWUPD-FGEXGLGOSA-N 0 0 260.421 5.385 10 30 CKEERN CCCCCCCC/C=C/CCCC[C@H]1CCC1=O ZINC000002386954 326796756 /nfs/dbraw/zinc/79/67/56/326796756.db2.gz ITFDRFJPWYWSMZ-FVNWOWOISA-N 0 0 264.453 5.833 10 30 CKEERN CCCCCCCCOc1ccccc1C(F)(F)F ZINC000002562437 326797924 /nfs/dbraw/zinc/79/79/24/326797924.db2.gz KERRBVYEVFOYRC-UHFFFAOYSA-N 0 0 274.326 5.445 10 30 CKEERN Clc1ccc(N=NC=CCc2ccccc2)cc1Cl ZINC000003265195 169873593 /nfs/dbraw/zinc/87/35/93/169873593.db2.gz BNMDLWJCYJUVLX-UOMISXDJSA-N 0 0 291.181 5.105 10 30 CKEERN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C=O)[C@H]1CC3 ZINC000004102256 290881018 /nfs/dbraw/zinc/88/10/18/290881018.db2.gz JCAVDWHQNFTFBW-XRNRSJMDSA-N 0 0 286.459 5.154 10 30 biogenic,in-vitro CKEERN CC(C)=C1C=C2CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)[C@H]2CC1 ZINC000004102262 560196650 /nfs/dbraw/zinc/19/66/50/560196650.db2.gz JPCTZWFFRZZTMM-LWYYNNOASA-N 0 0 286.459 5.465 10 30 in-vitro CKEERN CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(C=O)CCC[C@]21C ZINC000004102263 560196643 /nfs/dbraw/zinc/19/66/43/560196643.db2.gz QAOPEXQKBQUUSQ-LWYYNNOASA-N 0 0 286.459 5.321 10 30 in-vitro CKEERN CC(C)C1=CC2=CC[C@H]3[C@](C)(C=O)CCC[C@]3(C)[C@H]2CC1 ZINC000004102264 560196684 /nfs/dbraw/zinc/19/66/84/560196684.db2.gz HOFSYSONRIGEAC-LWYYNNOASA-N 0 0 286.459 5.321 10 30 in-vitro CKEERN Cc1cc(C(=O)/C=C/c2ccccc2Cl)ccc1Cl ZINC000004276751 169952528 /nfs/dbraw/zinc/95/25/28/169952528.db2.gz KHTCICUOYGSQNH-VQHVLOKHSA-N 0 0 291.177 5.198 10 30 CKEERN C(=N\c1ccc(/N=N/c2ccccc2)cc1)\c1ccccc1 ZINC000004530046 169978559 /nfs/dbraw/zinc/97/85/59/169978559.db2.gz VRVLFCXOZDZYCV-NXICHMRKSA-N 0 0 285.350 5.853 10 30 CKEERN CCC/C(=N/N=C(/CCC)c1ccccc1)c1ccccc1 ZINC000004575957 528978181 /nfs/dbraw/zinc/97/81/81/528978181.db2.gz STNJLWRYHDHVSK-WRBBJXAJSA-N 0 0 292.426 5.480 10 30 CKEERN Cc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000004920888 170041283 /nfs/dbraw/zinc/04/12/83/170041283.db2.gz VBMZVDQEBNUHOM-LTGZKZEYSA-N 0 0 286.378 5.167 10 30 CKEERN Clc1cccc(NN=Cc2ccc(Cl)c(Cl)c2)c1 ZINC000004924675 170041504 /nfs/dbraw/zinc/04/15/04/170041504.db2.gz PTVNKBMWLHQJPB-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN CC(C)c1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1 ZINC000005052245 170061909 /nfs/dbraw/zinc/06/19/09/170061909.db2.gz RYGRDEVSSARKGB-XGICHPGQSA-N 0 0 284.786 5.360 10 30 CKEERN C/C(=N/N(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000005132340 170069776 /nfs/dbraw/zinc/06/97/76/170069776.db2.gz AGBSHMKRSVRCNP-FXBPSFAMSA-N 0 0 286.378 5.249 10 30 CKEERN C=CCCCCCC/C=C/CCCCCCCC=O ZINC000005193224 290881105 /nfs/dbraw/zinc/88/11/05/290881105.db2.gz RXORHYFDDNAOQS-MDZDMXLPSA-N 0 0 264.453 5.999 10 30 biogenic,in-vitro CKEERN Cc1c(C)c(C)c(C(=O)/C=C/c2cccs2)c(C)c1C ZINC000005212008 170076693 /nfs/dbraw/zinc/07/66/93/170076693.db2.gz RTBSPCVSDOYMOV-CMDGGOBGSA-N 0 0 284.424 5.186 10 30 CKEERN Cc1ccc(/C=C/C(=O)c2c(C)c(C)c(C)c(C)c2C)cc1 ZINC000005212466 170076433 /nfs/dbraw/zinc/07/64/33/170076433.db2.gz HHIXBTDSXAQABX-VAWYXSNFSA-N 0 0 292.422 5.433 10 30 CKEERN Cc1cccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1 ZINC000005218567 170076985 /nfs/dbraw/zinc/07/69/85/170076985.db2.gz PNGCZRVLMHIATC-CMDGGOBGSA-N 0 0 291.177 5.198 10 30 CKEERN Cc1ccccc1C(=O)/C=C/c1c(Cl)cccc1Cl ZINC000005218711 170077096 /nfs/dbraw/zinc/07/70/96/170077096.db2.gz GTQTUJZTAPVRGL-MDZDMXLPSA-N 0 0 291.177 5.198 10 30 CKEERN Cc1csc2sc(C(=O)/C=C/c3ccccc3)c(C)c12 ZINC000005218865 170077159 /nfs/dbraw/zinc/07/71/59/170077159.db2.gz LUCRSYIJHNSIMP-CMDGGOBGSA-N 0 0 298.432 5.476 10 30 CKEERN O=C(/C=C/c1ccc(Cl)cc1)c1csc2ccccc12 ZINC000005224843 170077556 /nfs/dbraw/zinc/07/75/56/170077556.db2.gz MHHQHUHFNCVROJ-JXMROGBWSA-N 0 0 298.794 5.451 10 30 CKEERN Cc1ccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000005277288 170081847 /nfs/dbraw/zinc/08/18/47/170081847.db2.gz OIUOPEAIKRKOPC-QYINSJCOSA-N 0 0 299.377 6.161 10 30 CKEERN C=C(C)[C@]1(C)C[C@H](c2ccccc2)N(C)c2ccccc21 ZINC000005283286 534368220 /nfs/dbraw/zinc/36/82/20/534368220.db2.gz HQGXZDXTKGGLCT-UXHICEINSA-N 0 0 277.411 5.102 10 30 CKEERN C=C(C)[C@]1(C)C[C@@H](c2ccccc2)N(C)c2ccccc21 ZINC000005283287 534369318 /nfs/dbraw/zinc/36/93/18/534369318.db2.gz HQGXZDXTKGGLCT-PMACEKPBSA-N 0 0 277.411 5.102 10 30 CKEERN C=C(C)[C@@]1(C)C[C@H](c2ccccc2)N(C)c2ccccc21 ZINC000005283290 534326094 /nfs/dbraw/zinc/32/60/94/534326094.db2.gz HQGXZDXTKGGLCT-WOJBJXKFSA-N 0 0 277.411 5.102 10 30 CKEERN C=C(C)[C@@]1(C)C[C@@H](c2ccccc2)N(C)c2ccccc21 ZINC000005283291 534327573 /nfs/dbraw/zinc/32/75/73/534327573.db2.gz HQGXZDXTKGGLCT-VQTJNVASSA-N 0 0 277.411 5.102 10 30 CKEERN CC(C)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000005294917 170083906 /nfs/dbraw/zinc/08/39/06/170083906.db2.gz VTAKONRKJYRBRN-LFYBBSHMSA-N 0 0 284.786 5.360 10 30 CKEERN C=C[C@@H](c1ccccc1)[C@@](O)(CCCC)c1ccccc1 ZINC000005309880 170084941 /nfs/dbraw/zinc/08/49/41/170084941.db2.gz BQMJFEPWZROJLH-VQTJNVASSA-N 0 0 280.411 5.034 10 30 CKEERN C=C[C@H](c1ccccc1)[C@@](O)(CCCC)c1ccccc1 ZINC000005309883 170084769 /nfs/dbraw/zinc/08/47/69/170084769.db2.gz BQMJFEPWZROJLH-WOJBJXKFSA-N 0 0 280.411 5.034 10 30 CKEERN C=C[C@@H](c1ccccc1)[C@](O)(CCCC)c1ccccc1 ZINC000005310210 170084734 /nfs/dbraw/zinc/08/47/34/170084734.db2.gz BQMJFEPWZROJLH-PMACEKPBSA-N 0 0 280.411 5.034 10 30 CKEERN C=C[C@H](c1ccccc1)[C@](O)(CCCC)c1ccccc1 ZINC000005310213 170084784 /nfs/dbraw/zinc/08/47/84/170084784.db2.gz BQMJFEPWZROJLH-UXHICEINSA-N 0 0 280.411 5.034 10 30 CKEERN C=C[C@@]1(C)CCN2c3ccccc3Sc3cccc1c32 ZINC000005330377 534631583 /nfs/dbraw/zinc/63/15/83/534631583.db2.gz PWXSPVRFRPEVRT-SFHVURJKSA-N 0 0 279.408 5.137 10 30 CKEERN C=C[C@]1(C)CCN2c3ccccc3Sc3cccc1c32 ZINC000005330459 136583616 /nfs/dbraw/zinc/58/36/16/136583616.db2.gz PWXSPVRFRPEVRT-GOSISDBHSA-N 0 0 279.408 5.137 10 30 CKEERN Clc1ccc(NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000005344445 170087674 /nfs/dbraw/zinc/08/76/74/170087674.db2.gz RLUFXRFKCLKTHP-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN N#CCCc1noc(C2CCCCC2)c1C1CCCCC1 ZINC000005517197 170106984 /nfs/dbraw/zinc/10/69/84/170106984.db2.gz LRADULMOYFNAHV-UHFFFAOYSA-N 0 0 286.419 5.226 10 30 CKEERN Clc1ccc(/N=C/c2c[nH]c3ccccc23)c(Cl)c1 ZINC000005517877 170107298 /nfs/dbraw/zinc/10/72/98/170107298.db2.gz CVLXOJWTJSVPSX-DJKKODMXSA-N 0 0 289.165 5.225 10 30 CKEERN Clc1cccc(/C=N/c2ccc3ccccc3c2)c1 ZINC000005521307 170107749 /nfs/dbraw/zinc/10/77/49/170107749.db2.gz LGDUDLDHWHAVPJ-XDHOZWIPSA-N 0 0 265.743 5.244 10 30 CKEERN C(=N/c1ccc(-c2ccccc2)cc1)\c1c[nH]c2ccccc12 ZINC000005604499 170119010 /nfs/dbraw/zinc/11/90/10/170119010.db2.gz CVKRQIAIXXYTDH-HYARGMPZSA-N 0 0 296.373 5.586 10 30 CKEERN CCC(C)N=Nc1nc(-c2ccc3ccccc3c2)cs1 ZINC000005614169 170119700 /nfs/dbraw/zinc/11/97/00/170119700.db2.gz MYYOZYDNLIDTQW-UNOMPAQXSA-N 0 0 295.411 5.161 10 30 CKEERN C=CCC(CC=C)(CC=C)SC(=O)c1ccccc1 ZINC000005725744 170133697 /nfs/dbraw/zinc/13/36/97/170133697.db2.gz CXMVLYHMFQHYSF-UHFFFAOYSA-N 0 0 272.413 5.027 10 30 CKEERN CC1(C)CC(=O)C=C(c2ccc(-c3ccccc3)cc2)C1 ZINC000005762094 170137803 /nfs/dbraw/zinc/13/78/03/170137803.db2.gz KZFBORHKRNSIDA-UHFFFAOYSA-N 0 0 276.379 5.126 10 30 CKEERN C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 ZINC000005767177 170138788 /nfs/dbraw/zinc/13/87/88/170138788.db2.gz KFIZBQZEEKZCAT-RBUQIHAASA-N 0 0 288.475 5.278 10 30 in-vitro CKEERN CCCC/C=C/CCCCCCCCCCCC=O ZINC000005819772 170144223 /nfs/dbraw/zinc/14/42/23/170144223.db2.gz QIRGIHPYVVKWTO-AATRIKPKSA-N 0 0 266.469 6.223 10 30 CKEERN CCCCCCOc1ccc(/C=N/c2ccccc2)cc1 ZINC000005820367 520102980 /nfs/dbraw/zinc/10/29/80/520102980.db2.gz IBVAICKBWALIQR-CAPFRKAQSA-N 0 0 281.399 5.396 10 30 CKEERN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O ZINC000005844406 256746906 /nfs/dbraw/zinc/74/69/06/256746906.db2.gz REOZWEGFPHTFEI-HZPDHXFCSA-N 0 0 286.415 5.066 10 30 CKEERN CC1=CC[C@]2(C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3[C@H]2CC1 ZINC000005964448 560203929 /nfs/dbraw/zinc/20/39/29/560203929.db2.gz UBFCZYCSGVNSQM-VBSBHUPXSA-N 0 0 286.459 5.321 10 30 in-vitro CKEERN O=C(/C=C\c1ccc(-c2ccccc2)cc1)c1cccs1 ZINC000006002384 170167007 /nfs/dbraw/zinc/16/70/07/170167007.db2.gz PUBVTYYUBAGESR-RAXLEYEMSA-N 0 0 290.387 5.311 10 30 CKEERN Cc1cc(N=NC2C[C@H](C)CC(C)(C)C2)nc2ccccc12 ZINC000006044156 170171385 /nfs/dbraw/zinc/17/13/85/170171385.db2.gz MFMAMQBHCIVIOI-SYPKWCCASA-N 0 0 295.430 5.157 10 30 CKEERN Cc1cc(N=NC2C[C@@H](C)CC(C)(C)C2)nc2ccccc12 ZINC000006044157 170171141 /nfs/dbraw/zinc/17/11/41/170171141.db2.gz MFMAMQBHCIVIOI-IKGJXOFFSA-N 0 0 295.430 5.157 10 30 CKEERN Cc1[nH]c2ccccc2c1/N=N/c1ccc(C#N)c(Cl)c1 ZINC000006068968 170173609 /nfs/dbraw/zinc/17/36/09/170173609.db2.gz LCELEDSEURRAOS-QZQOTICOSA-N 0 0 294.745 5.417 10 30 CKEERN C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccco1 ZINC000006251965 170185769 /nfs/dbraw/zinc/18/57/69/170185769.db2.gz LTKPJWVWWQQJHY-BDVIRPKYSA-N 0 0 275.311 5.446 10 30 CKEERN CC(C)(C)c1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000006313521 170190509 /nfs/dbraw/zinc/19/05/09/170190509.db2.gz WDCHVLXSQGHFAI-XDHOZWIPSA-N 0 0 286.806 5.084 10 30 CKEERN Cc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1 ZINC000006338285 170193443 /nfs/dbraw/zinc/19/34/43/170193443.db2.gz AGWHYYNFZNUUDE-UKTHLTGXSA-N 0 0 272.347 5.044 10 30 CKEERN O=C(/C=C/c1cccc(Cl)c1)c1ccc2ccccc2c1 ZINC000006339447 170193982 /nfs/dbraw/zinc/19/39/82/170193982.db2.gz DHTNDUIYNLNTDG-DHZHZOJOSA-N 0 0 292.765 5.389 10 30 CKEERN Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1 ZINC000006339464 170193979 /nfs/dbraw/zinc/19/39/79/170193979.db2.gz JVNDANVFXSSNPL-JLHYYAGUSA-N 0 0 272.347 5.044 10 30 CKEERN Clc1ccc(NN=Cc2cccc(Cl)c2Cl)cc1 ZINC000006672491 170224975 /nfs/dbraw/zinc/22/49/75/170224975.db2.gz XPUCEVLTWAFIKX-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN Clc1ccc(NN=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000006672493 170224985 /nfs/dbraw/zinc/22/49/85/170224985.db2.gz OISFBOAUVSLIGT-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN Cc1ccc(NN=Cc2ccc(C(C)C)cc2)cc1Cl ZINC000006674053 170224908 /nfs/dbraw/zinc/22/49/08/170224908.db2.gz IXGOFHJNRCOXEE-YBFXNURJSA-N 0 0 286.806 5.218 10 30 CKEERN Clc1ccc(C=NNc2cccc(Cl)c2)c(Cl)c1 ZINC000006675082 170225520 /nfs/dbraw/zinc/22/55/20/170225520.db2.gz DKELLSMEIWNWDR-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN Clc1cccc(NN=Cc2cccc(Cl)c2Cl)c1 ZINC000006675093 170225454 /nfs/dbraw/zinc/22/54/54/170225454.db2.gz ZSBUDRQBGKQNEC-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN Clc1cccc(NN=Cc2c(Cl)cccc2Cl)c1 ZINC000006675125 170225567 /nfs/dbraw/zinc/22/55/67/170225567.db2.gz ZEEUNKPJOOYMMR-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN C(=N\c1ccc(/N=N/c2ccccc2)cc1)\c1cccs1 ZINC000006884825 170253157 /nfs/dbraw/zinc/25/31/57/170253157.db2.gz HYYGGLNETYNQIR-IUQYOPJXSA-N 0 0 291.379 5.914 10 30 CKEERN Clc1ccc(NN=Cc2c(Cl)cccc2Cl)cc1 ZINC000006888610 170253279 /nfs/dbraw/zinc/25/32/79/170253279.db2.gz PTSGCXNMQLDLFB-CAOOACKPSA-N 0 0 299.588 5.093 10 30 CKEERN C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 ZINC000008220171 571691994 /nfs/dbraw/zinc/69/19/94/571691994.db2.gz XDSYKASBVOZOAG-RAUXBKROSA-N 0 0 272.476 6.142 10 30 endogenous,in-man CKEERN C=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1 ZINC000008234261 170325847 /nfs/dbraw/zinc/32/58/47/170325847.db2.gz VWSPQDDPRITBAM-KPGNMOGWSA-N 0 0 272.476 6.762 10 30 in-vitro CKEERN CCCCCCC/C=C\C/C=C\C/C=C\CCC#N ZINC000008437462 560209107 /nfs/dbraw/zinc/20/91/07/560209107.db2.gz IZQMXCVZGSWCLH-ORZIMQNZSA-N 0 0 259.437 6.099 10 30 in-vitro CKEERN COc1ccc(/N=C/c2cccc(-c3ccccc3)c2)cc1 ZINC000008487374 170337660 /nfs/dbraw/zinc/33/76/60/170337660.db2.gz RFAXQFQPCBLCPO-RCCKNPSSSA-N 0 0 287.362 5.113 10 30 CKEERN COc1ccc(/N=C/c2cccc(-c3cccs3)c2)cc1 ZINC000008487375 170337578 /nfs/dbraw/zinc/33/75/78/170337578.db2.gz UVHJYDOZXXURRM-CPNJWEJPSA-N 0 0 293.391 5.174 10 30 CKEERN Cc1ccc(/N=C/c2cccc(-c3ccccc3)c2)cc1 ZINC000008491808 170337648 /nfs/dbraw/zinc/33/76/48/170337648.db2.gz IXXVBZJFFNVDHG-RCCKNPSSSA-N 0 0 271.363 5.413 10 30 CKEERN Cc1ccc(/N=C/c2cccc(-c3cccs3)c2)cc1 ZINC000008491809 170337690 /nfs/dbraw/zinc/33/76/90/170337690.db2.gz OPPAXLCRRPPBFY-CPNJWEJPSA-N 0 0 277.392 5.474 10 30 CKEERN Cc1cccc(/N=C/c2cccc(-c3ccccc3)c2)c1 ZINC000008509865 170338546 /nfs/dbraw/zinc/33/85/46/170338546.db2.gz DUIBDBWAFDZVCS-RCCKNPSSSA-N 0 0 271.363 5.413 10 30 CKEERN Cc1cccc(/N=C/c2cccc(-c3cccs3)c2)c1 ZINC000008509866 170338543 /nfs/dbraw/zinc/33/85/43/170338543.db2.gz HFIAYNGJCSGBRU-CPNJWEJPSA-N 0 0 277.392 5.474 10 30 CKEERN Cc1ccccc1/N=C/c1cccc(-c2ccccc2)c1 ZINC000008510897 170338430 /nfs/dbraw/zinc/33/84/30/170338430.db2.gz ZFSSPVDTCGGQNA-RCCKNPSSSA-N 0 0 271.363 5.413 10 30 CKEERN Cc1ccccc1/N=C/c1cccc(-c2cccs2)c1 ZINC000008510901 170338466 /nfs/dbraw/zinc/33/84/66/170338466.db2.gz MVAROZQHGIRIIN-CPNJWEJPSA-N 0 0 277.392 5.474 10 30 CKEERN Clc1ccc(/N=C/c2cccc(-c3cccs3)c2)cc1 ZINC000008513455 170338811 /nfs/dbraw/zinc/33/88/11/170338811.db2.gz YKBYBIFIYDFKPT-XDHOZWIPSA-N 0 0 297.810 5.819 10 30 CKEERN Fc1ccc(/N=C/c2cccc(-c3cccs3)c2)cc1 ZINC000008513459 170338886 /nfs/dbraw/zinc/33/88/86/170338886.db2.gz DLFROTFXBMAVSI-XDHOZWIPSA-N 0 0 281.355 5.305 10 30 CKEERN Clc1cccc(/N=C/c2cccc(-c3cccs3)c2)c1 ZINC000008513467 170338917 /nfs/dbraw/zinc/33/89/17/170338917.db2.gz XDPIEJVTEIAZFF-XDHOZWIPSA-N 0 0 297.810 5.819 10 30 CKEERN Clc1ccc(/N=C/c2cccc(-c3ccccc3)c2)cc1 ZINC000008519001 170338771 /nfs/dbraw/zinc/33/87/71/170338771.db2.gz TVGQLHQOSLBMOR-KGENOOAVSA-N 0 0 291.781 5.758 10 30 CKEERN Fc1ccc(/N=C/c2cccc(-c3ccccc3)c2)cc1 ZINC000008519004 170338801 /nfs/dbraw/zinc/33/88/01/170338801.db2.gz KVBVOKPHOVGTMT-KGENOOAVSA-N 0 0 275.326 5.243 10 30 CKEERN Clc1cccc(/N=C/c2cccc(-c3ccccc3)c2)c1 ZINC000008519011 170338804 /nfs/dbraw/zinc/33/88/04/170338804.db2.gz XQQCCTXWYLVYKJ-KGENOOAVSA-N 0 0 291.781 5.758 10 30 CKEERN Cc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000008549902 170339571 /nfs/dbraw/zinc/33/95/71/170339571.db2.gz LMHHJDJPQNPUIP-RQZCQDPDSA-N 0 0 264.155 5.052 10 30 CKEERN CCCCCCCCCCCCCc1ccco1 ZINC000008830704 560210933 /nfs/dbraw/zinc/21/09/33/560210933.db2.gz LFPGJDSJDXWCIJ-UHFFFAOYSA-N 0 0 250.426 6.133 10 30 in-vitro CKEERN CCc1ccc(Oc2ccc(C#N)cc2)c(C(C)(C)C)c1 ZINC000011861453 170449809 /nfs/dbraw/zinc/44/98/09/170449809.db2.gz KFVLQBMVQDFEFI-UHFFFAOYSA-N 0 0 279.383 5.210 10 30 CKEERN CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C=O ZINC000012495338 571694400 /nfs/dbraw/zinc/69/44/00/571694400.db2.gz IZJRIIWUSIGEAJ-IPMKNSEASA-N 0 0 282.512 6.261 10 30 endogenous,in-man CKEERN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C=O ZINC000012495350 571694256 /nfs/dbraw/zinc/69/42/56/571694256.db2.gz IZJRIIWUSIGEAJ-GBESFXJTSA-N 0 0 282.512 6.261 10 30 endogenous,in-man CKEERN CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2 ZINC000013301807 571695854 /nfs/dbraw/zinc/69/58/54/571695854.db2.gz MDWQSNIQXHNTCK-SLFFLAALSA-N 0 0 286.459 5.465 10 30 endogenous,in-man CKEERN CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C=O)CCC[C@]21C ZINC000013302986 560213964 /nfs/dbraw/zinc/21/39/64/560213964.db2.gz YCLCHPWRGSDZKL-SLFFLAALSA-N 0 0 284.443 5.019 10 30 in-vitro CKEERN CCCCC/C=C\C/C=C\CCCCCCCC=O ZINC000013548595 560219695 /nfs/dbraw/zinc/21/96/95/560219695.db2.gz HXLZULGRVFOIDK-HZJYTTRNSA-N 0 0 264.453 5.999 10 30 biogenic,in-vitro CKEERN CCCCCCCc1ccc(C(=O)C=C(C)C)cc1 ZINC000014968970 170650662 /nfs/dbraw/zinc/65/06/62/170650662.db2.gz WERWZTKWQBWAQH-UHFFFAOYSA-N 0 0 258.405 5.348 10 30 CKEERN Cc1cc(C)c(/N=C/C=N/c2c(C)cc(C)cc2C)c(C)c1 ZINC000015230307 567870513 /nfs/dbraw/zinc/87/05/13/567870513.db2.gz YVKAJRYLHIECOK-KVJLFNRQSA-N 0 0 292.426 5.642 10 30 CKEERN CCCCC/C=C\C/C=C/CCCCCCC=O ZINC000015269713 571739296 /nfs/dbraw/zinc/73/92/96/571739296.db2.gz JEBIMSVVDVTZIY-IXWMQOLASA-N 0 0 250.426 5.609 10 30 endogenous,in-man CKEERN C[C@@H](Nc1ccc(C#N)cc1)c1cc(Cl)ccc1Cl ZINC000019988168 170961459 /nfs/dbraw/zinc/96/14/59/170961459.db2.gz VZCJPEIOQHABAB-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN Cc1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000020357400 171157127 /nfs/dbraw/zinc/15/71/27/171157127.db2.gz IXHKDVFYDVPBMT-GRDMYJHDSA-N 0 0 290.410 5.009 10 30 CKEERN Cc1ccccc1/N=C/C=C1\N(C)c2ccccc2C1(C)C ZINC000020418381 171183554 /nfs/dbraw/zinc/18/35/54/171183554.db2.gz YXFWFPCSDCGEMJ-GRDMYJHDSA-N 0 0 290.410 5.009 10 30 CKEERN N#CC1(c2c(Cl)cccc2Cl)CCCCCC1 ZINC000020429382 171194672 /nfs/dbraw/zinc/19/46/72/171194672.db2.gz JNUNLWXLRXVWPO-UHFFFAOYSA-N 0 0 268.187 5.109 10 30 CKEERN N#CC1(c2ccc(Cl)cc2Cl)CCCCCC1 ZINC000020429398 171194660 /nfs/dbraw/zinc/19/46/60/171194660.db2.gz SRSYLTYBKQHEFG-UHFFFAOYSA-N 0 0 268.187 5.109 10 30 CKEERN O=C1c2cccc3cccc(c23)/C1=C/c1ccc(Cl)cc1 ZINC000020494381 171226588 /nfs/dbraw/zinc/22/65/88/171226588.db2.gz NHSHIKCBFLJUQH-BOPFTXTBSA-N 0 0 290.749 5.230 10 30 CKEERN O=C1c2cccc3cccc(c23)/C1=C/c1cccc(Cl)c1 ZINC000020494384 171226801 /nfs/dbraw/zinc/22/68/01/171226801.db2.gz CVBYIWNMKSIALY-BOPFTXTBSA-N 0 0 290.749 5.230 10 30 CKEERN N#Cc1ccccc1CSc1cc(Cl)ccc1Cl ZINC000020547962 171245400 /nfs/dbraw/zinc/24/54/00/171245400.db2.gz PYQPOSPOTGNTSL-UHFFFAOYSA-N 0 0 294.206 5.157 10 30 CKEERN C#Cc1cccc(N[C@H](C)c2ccc(Cl)c(Cl)c2)c1 ZINC000020548326 171245523 /nfs/dbraw/zinc/24/55/23/171245523.db2.gz WEEQNPRLMINGMU-LLVKDONJSA-N 0 0 290.193 5.148 10 30 CKEERN C#Cc1cccc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)c1 ZINC000020548327 171245481 /nfs/dbraw/zinc/24/54/81/171245481.db2.gz WEEQNPRLMINGMU-NSHDSACASA-N 0 0 290.193 5.148 10 30 CKEERN C#Cc1cccc(N[C@H](C)c2cc(Cl)ccc2Cl)c1 ZINC000020566511 171254936 /nfs/dbraw/zinc/25/49/36/171254936.db2.gz FSGAKSRXRBWURF-LLVKDONJSA-N 0 0 290.193 5.148 10 30 CKEERN C#Cc1cccc(N[C@@H](C)c2cc(Cl)ccc2Cl)c1 ZINC000020566512 171254823 /nfs/dbraw/zinc/25/48/23/171254823.db2.gz FSGAKSRXRBWURF-NSHDSACASA-N 0 0 290.193 5.148 10 30 CKEERN C#Cc1cccc(N[C@H](C)c2ccc(CC(C)C)cc2)c1 ZINC000021008636 171285557 /nfs/dbraw/zinc/28/55/57/171285557.db2.gz UNNNEAOOMLLHJN-MRXNPFEDSA-N 0 0 277.411 5.040 10 30 CKEERN C#Cc1cccc(N[C@@H](C)c2ccc(CC(C)C)cc2)c1 ZINC000021008637 171285499 /nfs/dbraw/zinc/28/54/99/171285499.db2.gz UNNNEAOOMLLHJN-INIZCTEOSA-N 0 0 277.411 5.040 10 30 CKEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1 ZINC000021011390 171287367 /nfs/dbraw/zinc/28/73/67/171287367.db2.gz NWTGESCOOJQPBQ-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1 ZINC000021011392 171287283 /nfs/dbraw/zinc/28/72/83/171287283.db2.gz NWTGESCOOJQPBQ-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN N#Cc1ccc(CSc2cc(Cl)ccc2Cl)cc1 ZINC000021011452 171287212 /nfs/dbraw/zinc/28/72/12/171287212.db2.gz CFUNNCBPWXQUGM-UHFFFAOYSA-N 0 0 294.206 5.157 10 30 CKEERN C#Cc1cccc(N[C@H](C)c2ccc(C(C)(C)C)cc2)c1 ZINC000021011759 171287349 /nfs/dbraw/zinc/28/73/49/171287349.db2.gz KJKRMRPCEOONKH-OAHLLOKOSA-N 0 0 277.411 5.139 10 30 CKEERN C#Cc1cccc(N[C@@H](C)c2ccc(C(C)(C)C)cc2)c1 ZINC000021011760 171287088 /nfs/dbraw/zinc/28/70/88/171287088.db2.gz KJKRMRPCEOONKH-HNNXBMFYSA-N 0 0 277.411 5.139 10 30 CKEERN N#Cc1ccccc1Sc1cc(Cl)ccc1Cl ZINC000021013095 171288541 /nfs/dbraw/zinc/28/85/41/171288541.db2.gz JTFZCTGJQMYTSE-UHFFFAOYSA-N 0 0 280.179 5.016 10 30 CKEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl ZINC000021039339 171293234 /nfs/dbraw/zinc/29/32/34/171293234.db2.gz WPZJSUKWXVSKKI-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl ZINC000021039346 171293297 /nfs/dbraw/zinc/29/32/97/171293297.db2.gz WPZJSUKWXVSKKI-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN N#Cc1ccccc1Oc1cc(Cl)c(Cl)cc1Cl ZINC000021055704 171295529 /nfs/dbraw/zinc/29/55/29/171295529.db2.gz JFAPQSDDYWOYTF-UHFFFAOYSA-N 0 0 298.556 5.311 10 30 CKEERN N#Cc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000021056645 171295902 /nfs/dbraw/zinc/29/59/02/171295902.db2.gz SPHYIYPDWJSDCQ-UHFFFAOYSA-N 0 0 298.556 5.311 10 30 CKEERN N#Cc1ccc(Sc2cc(Cl)ccc2Cl)cc1 ZINC000021059991 171296885 /nfs/dbraw/zinc/29/68/85/171296885.db2.gz UEYYJOIQNHOWMQ-UHFFFAOYSA-N 0 0 280.179 5.016 10 30 CKEERN CCC(C)(C)c1ccc(OCCC#N)c(C(C)(C)CC)c1 ZINC000021503948 171307072 /nfs/dbraw/zinc/30/70/72/171307072.db2.gz DPJQRMPVAXQTFS-UHFFFAOYSA-N 0 0 287.447 5.354 10 30 CKEERN CC(C)c1ccc(SCc2ccc(C#N)cc2F)cc1 ZINC000021504260 171306774 /nfs/dbraw/zinc/30/67/74/171306774.db2.gz VRGVBENWARPWEO-UHFFFAOYSA-N 0 0 285.387 5.113 10 30 CKEERN C[C@@H](Nc1ccccc1C#N)c1ccc(Cl)c(Cl)c1 ZINC000021504598 171307241 /nfs/dbraw/zinc/30/72/41/171307241.db2.gz IFSLOSKHCHJOIB-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1ccccc1C#N)c1ccc(Cl)c(Cl)c1 ZINC000021504599 171307246 /nfs/dbraw/zinc/30/72/46/171307246.db2.gz IFSLOSKHCHJOIB-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN CC(C)(C)CC(C)(C)c1ccc(OCCCC#N)cc1 ZINC000021508987 171309118 /nfs/dbraw/zinc/30/91/18/171309118.db2.gz LJCAARIFAQWKCE-UHFFFAOYSA-N 0 0 273.420 5.083 10 30 CKEERN C[C@@H](Nc1ccc(Cl)cc1Cl)c1ccc(C#N)cc1 ZINC000021516313 171312955 /nfs/dbraw/zinc/31/29/55/171312955.db2.gz HAQVLKPCZSKNGN-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1ccc(Cl)cc1Cl)c1ccc(C#N)cc1 ZINC000021516314 171312880 /nfs/dbraw/zinc/31/28/80/171312880.db2.gz HAQVLKPCZSKNGN-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 ZINC000021517161 171313276 /nfs/dbraw/zinc/31/32/76/171313276.db2.gz AKLGDMHDFTXBQV-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 ZINC000021517162 171313448 /nfs/dbraw/zinc/31/34/48/171313448.db2.gz AKLGDMHDFTXBQV-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN N#Cc1ccccc1Nc1cc(Cl)c(Cl)cc1Cl ZINC000021517175 171313273 /nfs/dbraw/zinc/31/32/73/171313273.db2.gz CUBDWFSKHPFRJO-UHFFFAOYSA-N 0 0 297.572 5.262 10 30 CKEERN CC(C)c1ccc(SCc2cc(C#N)ccc2F)cc1 ZINC000021813302 171330532 /nfs/dbraw/zinc/33/05/32/171330532.db2.gz SZRZNXCTBHOABA-UHFFFAOYSA-N 0 0 285.387 5.113 10 30 CKEERN C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000021813695 171331123 /nfs/dbraw/zinc/33/11/23/171331123.db2.gz KPGRHEOOWGWZFW-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000021813696 171330986 /nfs/dbraw/zinc/33/09/86/171330986.db2.gz KPGRHEOOWGWZFW-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1ccccc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000021814058 171331404 /nfs/dbraw/zinc/33/14/04/171331404.db2.gz JETVPZMVNANVGB-CQSZACIVSA-N 0 0 278.399 5.029 10 30 CKEERN C[C@H](Nc1ccccc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000021814059 171331427 /nfs/dbraw/zinc/33/14/27/171331427.db2.gz JETVPZMVNANVGB-AWEZNQCLSA-N 0 0 278.399 5.029 10 30 CKEERN C=C[C@H](c1ccccc1)N(Cc1ccccc1)c1ccccc1 ZINC000021990372 171346117 /nfs/dbraw/zinc/34/61/17/171346117.db2.gz BOKKNTIBMRUKEL-JOCHJYFZSA-N 0 0 299.417 5.621 10 30 CKEERN C=C[C@@H](c1ccccc1)N(Cc1ccccc1)c1ccccc1 ZINC000021990375 171346376 /nfs/dbraw/zinc/34/63/76/171346376.db2.gz BOKKNTIBMRUKEL-QFIPXVFZSA-N 0 0 299.417 5.621 10 30 CKEERN C=C[C@@](C)(/C=C/c1ccc(OC)cc1)CCC=C(C)C ZINC000022005356 171348733 /nfs/dbraw/zinc/34/87/33/171348733.db2.gz JQPZJZUJFGLNKH-OCKXMSAZSA-N 0 0 270.416 5.647 10 30 CKEERN Cc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)o1 ZINC000022017302 171349638 /nfs/dbraw/zinc/34/96/38/171349638.db2.gz IRUUBBCTTQUYIO-NFRJKQOXSA-N 0 0 289.338 5.754 10 30 CKEERN O/N=C1\CCCc2c3ccc4cccc5ccc(cc21)c3c54 ZINC000022057484 171351253 /nfs/dbraw/zinc/35/12/53/171351253.db2.gz GTDIHTYSTGYSPA-DYTRJAOYSA-N 0 0 285.346 5.099 10 30 in-vitro CKEERN C[C@@H](Nc1cccc(C#N)c1)c1cc(Cl)ccc1Cl ZINC000022149971 171358286 /nfs/dbraw/zinc/35/82/86/171358286.db2.gz FTHSYDWAENIRAX-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1cccc(C#N)c1)c1cc(Cl)ccc1Cl ZINC000022149974 171358352 /nfs/dbraw/zinc/35/83/52/171358352.db2.gz FTHSYDWAENIRAX-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C=C[C@@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)O1 ZINC000027190246 171509349 /nfs/dbraw/zinc/50/93/49/171509349.db2.gz IGGWKHQYMAJOHK-QVHQYWGISA-N 0 0 290.491 5.743 10 30 biogenic,in-vitro CKEERN Cc1sc(N=NC2CCC(C)CC2)nc1-c1ccccc1 ZINC000027529341 171519735 /nfs/dbraw/zinc/51/97/35/171519735.db2.gz NQUXPGYLLNLWNW-UHFFFAOYSA-N 0 0 299.443 5.097 10 30 CKEERN C=CC(=C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000028540996 567062691 /nfs/dbraw/zinc/06/26/91/567062691.db2.gz NIDGCIPAMWNKOA-UXHICEINSA-N 0 0 278.524 7.168 10 30 biogenic,in-vitro CKEERN C=CC(=C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000028541000 567063307 /nfs/dbraw/zinc/06/33/07/567063307.db2.gz NIDGCIPAMWNKOA-PMACEKPBSA-N 0 0 278.524 7.168 10 30 biogenic,in-vitro CKEERN C=CC(=C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000028541004 567063352 /nfs/dbraw/zinc/06/33/52/567063352.db2.gz NIDGCIPAMWNKOA-WOJBJXKFSA-N 0 0 278.524 7.168 10 30 biogenic,in-vitro CKEERN C=CC(=C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000028541008 171563512 /nfs/dbraw/zinc/56/35/12/171563512.db2.gz NIDGCIPAMWNKOA-VQTJNVASSA-N 0 0 278.524 7.168 10 30 biogenic,in-vitro CKEERN Cc1sc2c(cccc2Nc2ccc(C#N)cc2)c1C ZINC000028713601 171572055 /nfs/dbraw/zinc/57/20/55/171572055.db2.gz JJOHUZXALQZLEM-UHFFFAOYSA-N 0 0 278.380 5.133 10 30 CKEERN C=C[C@](C)(O)C[C@H](C)CCCCC[C@@H](C)CCCC(C)C ZINC000032218662 171721609 /nfs/dbraw/zinc/72/16/09/171721609.db2.gz IOLVAUYSSNEWQQ-AQNXPRMDSA-N 0 0 296.539 6.363 10 30 CKEERN C=C[C@](C)(O)C[C@@H](C)CCCCC[C@@H](C)CCCC(C)C ZINC000032218664 171721389 /nfs/dbraw/zinc/72/13/89/171721389.db2.gz IOLVAUYSSNEWQQ-AABGKKOBSA-N 0 0 296.539 6.363 10 30 CKEERN CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC ZINC000032788664 171751101 /nfs/dbraw/zinc/75/11/01/171751101.db2.gz RZWIIPASKMUIAC-VQTJNVASSA-N 0 0 296.539 6.893 10 30 endogenous,in-man CKEERN CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC ZINC000032789901 571744309 /nfs/dbraw/zinc/74/43/09/571744309.db2.gz UKVVPDHLUHAJNZ-UXHICEINSA-N 0 0 280.540 7.514 10 30 endogenous,in-man CKEERN Cc1ccccc1C(=O)/C=C\c1c(Cl)cccc1Cl ZINC000033378726 171788077 /nfs/dbraw/zinc/78/80/77/171788077.db2.gz GTQTUJZTAPVRGL-KTKRTIGZSA-N 0 0 291.177 5.198 10 30 CKEERN O=C(/C=C\c1c2ccccc2cc2ccccc21)c1ccco1 ZINC000033378802 171787993 /nfs/dbraw/zinc/78/79/93/171787993.db2.gz QURKMPLWUBYYQJ-QXMHVHEDSA-N 0 0 298.341 5.482 10 30 CKEERN CCOc1ccc(C(=O)/C=C\c2ccc(C(C)C)cc2)cc1 ZINC000033394332 520871588 /nfs/dbraw/zinc/87/15/88/520871588.db2.gz KDAUHYVKOKBCPE-AUWJEWJLSA-N 0 0 294.394 5.105 10 30 CKEERN C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1 ZINC000033400147 560089102 /nfs/dbraw/zinc/08/91/02/560089102.db2.gz JOLVYUIAMRUBRK-UTOQUPLUSA-N 0 0 298.470 6.354 10 30 biogenic,in-vitro CKEERN CCCCCCC1CCC(c2ccc(C#N)cc2)CC1 ZINC000033605094 171814586 /nfs/dbraw/zinc/81/45/86/171814586.db2.gz YEPXKTSYILRSQX-UHFFFAOYSA-N 0 0 269.432 5.802 10 30 CKEERN CCCCCc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000033744517 520323142 /nfs/dbraw/zinc/32/31/42/520323142.db2.gz QHXCZIIICPXMHZ-SSZFMOIBSA-N 0 0 278.395 5.315 10 30 CKEERN Cc1ccc(/C=C\C(=O)c2ccc(-c3ccccc3)cc2)o1 ZINC000033775106 171820441 /nfs/dbraw/zinc/82/04/41/171820441.db2.gz HAVGDQLNRKNKOB-YPKPFQOOSA-N 0 0 288.346 5.151 10 30 CKEERN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\c1ccoc1 ZINC000033831559 290882659 /nfs/dbraw/zinc/88/26/59/290882659.db2.gz MXTCKNHXBBXULO-VPWZWPDPSA-N 0 0 298.426 5.271 10 30 biogenic,in-vitro CKEERN CCCC/C=C\CCCCCCCCCCCC=O ZINC000033840740 567886849 /nfs/dbraw/zinc/88/68/49/567886849.db2.gz QIRGIHPYVVKWTO-WAYWQWQTSA-N 0 0 266.469 6.223 10 30 biogenic,in-vitro CKEERN C/C=C/CCCCCCCCCCCCCCC=O ZINC000033842354 290880028 /nfs/dbraw/zinc/88/00/28/290880028.db2.gz WTQUVMLIINDJCS-NSCUHMNNSA-N 0 0 266.469 6.223 10 30 biogenic,in-vitro CKEERN C=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034235433 567886830 /nfs/dbraw/zinc/88/68/30/567886830.db2.gz QXEURENTQIAFIS-FSGKZVOOSA-N 0 0 284.443 5.075 10 30 in-vitro CKEERN CCCCCCCCCCCCCC(=O)C(F)(F)F ZINC000034803418 171868676 /nfs/dbraw/zinc/86/86/76/171868676.db2.gz KHVKUGBUCSPTEF-UHFFFAOYSA-N 0 0 280.374 5.819 10 30 CKEERN N#Cc1ccc(Oc2ccc(Cl)c3ccccc23)cc1 ZINC000035055795 171958543 /nfs/dbraw/zinc/95/85/43/171958543.db2.gz GCLKNWJDPQWJPY-UHFFFAOYSA-N 0 0 279.726 5.157 10 30 CKEERN CCC(C)(C)C1CCC(Nc2cccc(F)c2C#N)CC1 ZINC000035137350 172004966 /nfs/dbraw/zinc/00/49/66/172004966.db2.gz IXFRJKAZFBXORI-UHFFFAOYSA-N 0 0 288.410 5.104 10 30 CKEERN CC(C)(C)c1ccc(CNc2ccc(Cl)c(C#N)c2)cc1 ZINC000035224470 172068746 /nfs/dbraw/zinc/06/87/46/172068746.db2.gz ZNXLJQFLJMRRKV-UHFFFAOYSA-N 0 0 298.817 5.121 10 30 CKEERN C[C@H](Nc1ccc(Cl)c(C#N)c1)c1ccccc1Cl ZINC000035224476 172068879 /nfs/dbraw/zinc/06/88/79/172068879.db2.gz XSWDHROFAXKNQX-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1ccc(Cl)c(C#N)c1)c1ccccc1Cl ZINC000035224478 172068876 /nfs/dbraw/zinc/06/88/76/172068876.db2.gz XSWDHROFAXKNQX-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN Cc1ccsc1/C=C\C(=O)c1ccc(Cl)cc1Cl ZINC000035678184 172349111 /nfs/dbraw/zinc/34/91/11/172349111.db2.gz CDSWFXQFTJEJHA-PLNGDYQASA-N 0 0 297.206 5.259 10 30 CKEERN CC[C@H](C)c1ccccc1Oc1ccc(C#N)c(Cl)c1 ZINC000035804345 172421777 /nfs/dbraw/zinc/42/17/77/172421777.db2.gz CJBFDHHANKICLQ-LBPRGKRZSA-N 0 0 285.774 5.517 10 30 CKEERN CCCCS[C@@H]1C[C@@H](C(C)(C)CC)CC[C@@H]1C#N ZINC000036333118 172617287 /nfs/dbraw/zinc/61/72/87/172617287.db2.gz WBYARJDYFNYRPE-QLFBSQMISA-N 0 0 267.482 5.264 10 30 CKEERN CCCCCCCC/C=C/CCCCCCCC=O ZINC000036351948 571753373 /nfs/dbraw/zinc/75/33/73/571753373.db2.gz ZENZJGDPWWLORF-MDZDMXLPSA-N 0 0 266.469 6.223 10 30 endogenous,in-man CKEERN Cc1cc([C@H](C)Nc2ccc(Cl)c(C#N)c2)c(C)s1 ZINC000036972767 172840063 /nfs/dbraw/zinc/84/00/63/172840063.db2.gz ADZHYZQAZZVFET-JTQLQIEISA-N 0 0 290.819 5.063 10 30 CKEERN CC(C)[C@H](Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000037253329 173064489 /nfs/dbraw/zinc/06/44/89/173064489.db2.gz MRHAMCRLJUZFFK-HNNXBMFYSA-N 0 0 290.819 5.082 10 30 CKEERN CC(C)[C@@H](Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000037253331 173064654 /nfs/dbraw/zinc/06/46/54/173064654.db2.gz MRHAMCRLJUZFFK-OAHLLOKOSA-N 0 0 290.819 5.082 10 30 CKEERN N#Cc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F ZINC000037306467 173110233 /nfs/dbraw/zinc/11/02/33/173110233.db2.gz CVRUYANTUNDOLA-UHFFFAOYSA-N 0 0 297.663 5.023 10 30 CKEERN N#Cc1ccc(Oc2cccc(Cl)c2)cc1C(F)(F)F ZINC000037306473 173110155 /nfs/dbraw/zinc/11/01/55/173110155.db2.gz DXHVLDHCGXFICZ-UHFFFAOYSA-N 0 0 297.663 5.023 10 30 CKEERN CC(C)(C)c1ccc(Sc2ccc(C#N)cc2)cc1 ZINC000037329315 173129979 /nfs/dbraw/zinc/12/99/79/173129979.db2.gz OILNXFNJKGVYKR-UHFFFAOYSA-N 0 0 267.397 5.007 10 30 CKEERN Cc1cc([C@@H](C)Nc2ccc(C#N)c(Cl)c2)c(C)s1 ZINC000037393136 173173509 /nfs/dbraw/zinc/17/35/09/173173509.db2.gz RQTYWDGKLJPLNX-SNVBAGLBSA-N 0 0 290.819 5.063 10 30 CKEERN Cc1cc([C@H](C)Nc2ccc(C#N)c(Cl)c2)c(C)s1 ZINC000037393137 173173926 /nfs/dbraw/zinc/17/39/26/173173926.db2.gz RQTYWDGKLJPLNX-JTQLQIEISA-N 0 0 290.819 5.063 10 30 CKEERN CC(C)CC(CC(C)C)Nc1ccc(C#N)c(Cl)c1 ZINC000037393140 173173636 /nfs/dbraw/zinc/17/36/36/173173636.db2.gz STFXNSDDOBLIJJ-UHFFFAOYSA-N 0 0 278.827 5.084 10 30 CKEERN C[C@H](Nc1ccc(C#N)c(Cl)c1)c1cccc(Cl)c1 ZINC000037393215 333532709 /nfs/dbraw/zinc/53/27/09/333532709.db2.gz DYLPCXIZQOUAQL-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1cccc(Cl)c1 ZINC000037393216 333532624 /nfs/dbraw/zinc/53/26/24/333532624.db2.gz DYLPCXIZQOUAQL-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1ccccc1Cl ZINC000037393306 333532479 /nfs/dbraw/zinc/53/24/79/333532479.db2.gz OSBIXEJLUZJDLQ-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C#Cc1cccc(NCc2cc(-c3ccccc3)cs2)c1 ZINC000038030680 174022499 /nfs/dbraw/zinc/02/24/99/174022499.db2.gz KYWIGUNYWOJQCS-UHFFFAOYSA-N 0 0 289.403 5.009 10 30 CKEERN CCCCCCC[C@@H]1Oc2c(c(C)c(O)c(C)c2C)S1 ZINC000038150804 174134317 /nfs/dbraw/zinc/13/43/17/174134317.db2.gz PBIRCCXCQRPITN-CQSZACIVSA-N 0 0 294.460 5.489 10 30 CKEERN CCCCCCC[C@H]1Oc2c(c(C)c(O)c(C)c2C)S1 ZINC000038150805 174134687 /nfs/dbraw/zinc/13/46/87/174134687.db2.gz PBIRCCXCQRPITN-AWEZNQCLSA-N 0 0 294.460 5.489 10 30 CKEERN CCCCCCCC/C=C\CCCCCCCC=O ZINC000038152823 174134165 /nfs/dbraw/zinc/13/41/65/174134165.db2.gz ZENZJGDPWWLORF-KTKRTIGZSA-N 0 0 266.469 6.223 10 30 in-vitro CKEERN CC(C)CCCCCCCCCCCCCC=O ZINC000038256357 174138301 /nfs/dbraw/zinc/13/83/01/174138301.db2.gz TWJWQMBBEAVIPZ-UHFFFAOYSA-N 0 0 254.458 5.913 10 30 CKEERN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\OCc1cccc(Cl)c1)C2 ZINC000038534235 174144411 /nfs/dbraw/zinc/14/44/11/174144411.db2.gz OFYWOCDURUDKMP-SROFMDJESA-N 0 0 291.822 5.059 10 30 CKEERN SCCCCOc1ccc(/N=N/c2ccccc2)cc1 ZINC000038540424 174145954 /nfs/dbraw/zinc/14/59/54/174145954.db2.gz BQNMXMPBNDYRPC-ISLYRVAYSA-N 0 0 286.400 5.191 10 30 CKEERN C=C(C)C(=O)OCCCCCCCCCCCC(C)C ZINC000038656936 174151702 /nfs/dbraw/zinc/15/17/02/174151702.db2.gz MRUNBWPNLIPKOT-UHFFFAOYSA-N 0 0 282.468 5.663 10 30 CKEERN C=C(C)C(=O)OCCCCCCCCCCCCC(C)C ZINC000038656940 174151232 /nfs/dbraw/zinc/15/12/32/174151232.db2.gz IADHOSOWVPXCGA-UHFFFAOYSA-N 0 0 296.495 6.053 10 30 CKEERN N#C[C@H](CCc1ccccc1)c1ccc(Cl)cc1Cl ZINC000039219149 174166152 /nfs/dbraw/zinc/16/61/52/174166152.db2.gz LSZURXJVDJNVFE-ZDUSSCGKSA-N 0 0 290.193 5.233 10 30 CKEERN N#C[C@@H](CCc1ccccc1)c1ccc(Cl)cc1Cl ZINC000039219150 174166060 /nfs/dbraw/zinc/16/60/60/174166060.db2.gz LSZURXJVDJNVFE-CYBMUJFWSA-N 0 0 290.193 5.233 10 30 CKEERN CCCCCCCCCCCCCCN(C)N=O ZINC000040454283 174266896 /nfs/dbraw/zinc/26/68/96/174266896.db2.gz CCTMZRHJDTTZRF-UHFFFAOYSA-N 0 0 256.434 5.301 10 30 in-vitro CKEERN Cc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1 ZINC000040873238 174426664 /nfs/dbraw/zinc/42/66/64/174426664.db2.gz RAJQECAXWDTUGF-UHFFFAOYSA-N 0 0 293.313 5.037 10 30 in-vivo CKEERN CC(C)(C)c1ccc([C@@H](C#N)C2CCCCC2)cc1 ZINC000041325874 174522299 /nfs/dbraw/zinc/52/22/99/174522299.db2.gz JOUHOENDKQGPPF-KRWDZBQOSA-N 0 0 255.405 5.172 10 30 CKEERN CCCCCCCC/C=C\CCCCCCCC(C)=O ZINC000043300221 175001104 /nfs/dbraw/zinc/00/11/04/175001104.db2.gz BCGHKURMNAHJEA-KHPPLWFESA-N 0 0 280.496 6.613 10 30 CKEERN CCCCCCCCSc1ccccc1OC(C)=O ZINC000043394122 175034636 /nfs/dbraw/zinc/03/46/36/175034636.db2.gz SBJSBSXQBVJXCR-UHFFFAOYSA-N 0 0 280.433 5.065 10 30 CKEERN CCCCCCCC/C=C\CCCCCCCC(=O)NC ZINC000043408958 184558782 /nfs/dbraw/zinc/55/87/82/184558782.db2.gz NJNFUPWMCKHLRE-KHPPLWFESA-N 0 0 295.511 5.770 10 30 CKEERN CCCCCCCCCCCCNCC(F)(F)F ZINC000043411410 184559830 /nfs/dbraw/zinc/55/98/30/184559830.db2.gz WCZMBHFMWJVHFE-UHFFFAOYSA-N 0 0 267.379 5.059 10 30 CKEERN CCCCCCCCN(CCCCCCCC)N=O ZINC000043439681 175045762 /nfs/dbraw/zinc/04/57/62/175045762.db2.gz FLYCLWANFMDRKT-UHFFFAOYSA-N 0 0 270.461 5.691 10 30 CKEERN CCCCCCCCCCCCCC(=O)OCCC ZINC000043523731 175062097 /nfs/dbraw/zinc/06/20/97/175062097.db2.gz DPBVJRXPSXTHOL-UHFFFAOYSA-N 0 0 270.457 5.641 10 30 CKEERN CCCCCCCCCCCCCC(=O)OCCCCC ZINC000043524017 175062107 /nfs/dbraw/zinc/06/21/07/175062107.db2.gz QPXYWTUZRZEUAK-UHFFFAOYSA-N 0 0 298.511 6.421 10 30 CKEERN CCCCCCCCCCCCCC(=O)NCCCC ZINC000043531589 175062493 /nfs/dbraw/zinc/06/24/93/175062493.db2.gz YOEJYAGNAHSSAA-UHFFFAOYSA-N 0 0 283.500 5.604 10 30 CKEERN CCCCCCCCNc1ccccc1-c1ccccc1 ZINC000043628274 175082138 /nfs/dbraw/zinc/08/21/38/175082138.db2.gz BSIIGTWCOPJBJU-UHFFFAOYSA-N 0 0 281.443 6.126 10 30 CKEERN CCCCCCCCNc1ccc(-c2ccccc2)cc1 ZINC000043641105 175084671 /nfs/dbraw/zinc/08/46/71/175084671.db2.gz NOLXXGZGTXLSSX-UHFFFAOYSA-N 0 0 281.443 6.126 10 30 CKEERN C=CCNC(=O)CCCCCCCCCCCCCCC ZINC000043706095 175099884 /nfs/dbraw/zinc/09/98/84/175099884.db2.gz BZMVRGBTQHGPIW-UHFFFAOYSA-N 0 0 295.511 5.770 10 30 CKEERN CCCCCCCCCCCCCCCC(=O)NCC ZINC000043706103 175099832 /nfs/dbraw/zinc/09/98/32/175099832.db2.gz MYTDNGUQXKUHFN-UHFFFAOYSA-N 0 0 283.500 5.604 10 30 CKEERN CCCCCCCCCCCCCCCC(=O)N(C)C ZINC000043706514 175099716 /nfs/dbraw/zinc/09/97/16/175099716.db2.gz UOYBMZNFJUBBNU-UHFFFAOYSA-N 0 0 283.500 5.556 10 30 CKEERN CCCCCCCCCCCCCCCC(=O)NCCC ZINC000043706645 175099849 /nfs/dbraw/zinc/09/98/49/175099849.db2.gz HBMSIPLIFIVUKZ-UHFFFAOYSA-N 0 0 297.527 5.994 10 30 CKEERN C=CCOC1=C(C)C(=O)S[C@]1(C)CCCCCCCC ZINC000043989715 175135479 /nfs/dbraw/zinc/13/54/79/175135479.db2.gz PCKZPOIVPNUWMZ-QGZVFWFLSA-N 0 0 296.476 5.246 10 30 CKEERN CCCCCCCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000044323044 175163384 /nfs/dbraw/zinc/16/33/84/175163384.db2.gz KAZWSOFCFOEZAO-UHFFFAOYSA-N 0 0 288.218 5.292 10 30 CKEERN CCCCCCCCCCCC#CCCCCC(=O)OC ZINC000044352263 175166588 /nfs/dbraw/zinc/16/65/88/175166588.db2.gz BQMKDXICMFVULI-UHFFFAOYSA-N 0 0 294.479 5.644 10 30 CKEERN C=C1C=C2[C@@H]([C@@H](C)CCC=C(C)C)CC[C@H](C)[C@H]2CC1 ZINC000044416827 175173241 /nfs/dbraw/zinc/17/32/41/175173241.db2.gz DTMNMDQQDKQKIE-INDMIFKZSA-N 0 0 272.476 6.308 10 30 in-vitro CKEERN C[C@H](Nc1cccc(Cl)c1C#N)c1ccccc1Cl ZINC000048936049 328326231 /nfs/dbraw/zinc/32/62/31/328326231.db2.gz WJQWCEHHTXKFNM-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1cccc(Cl)c1C#N)c1ccccc1Cl ZINC000048936053 328326228 /nfs/dbraw/zinc/32/62/28/328326228.db2.gz WJQWCEHHTXKFNM-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN C[C@H](Nc1cccc(Cl)c1C#N)c1cccc(Cl)c1 ZINC000048936066 328326142 /nfs/dbraw/zinc/32/61/42/328326142.db2.gz BIZQGLPEQGTREX-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1cccc(Cl)c1C#N)c1cccc(Cl)c1 ZINC000048936069 328326128 /nfs/dbraw/zinc/32/61/28/328326128.db2.gz BIZQGLPEQGTREX-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN Cc1scc(CS)c1-c1ccc(C(C)C)cc1 ZINC000049453895 526907836 /nfs/dbraw/zinc/90/78/36/526907836.db2.gz ASWGHDKMFPFPAE-UHFFFAOYSA-N 0 0 262.443 5.277 10 30 CKEERN CCCCCCCCCCCCC/C=C/C(C)=O ZINC000049850533 175500900 /nfs/dbraw/zinc/50/09/00/175500900.db2.gz QABMZKHISPGULD-FOCLMDBBSA-N 0 0 252.442 5.833 10 30 CKEERN N#CC[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000055015268 526480902 /nfs/dbraw/zinc/48/09/02/526480902.db2.gz RAKQCIWRWRWPGY-OAHLLOKOSA-N 0 0 291.181 5.060 10 30 CKEERN N#CC[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000055015270 526481983 /nfs/dbraw/zinc/48/19/83/526481983.db2.gz RAKQCIWRWRWPGY-HNNXBMFYSA-N 0 0 291.181 5.060 10 30 CKEERN N#CC[C@@H](Sc1ccccc1Cl)c1ccccc1 ZINC000055022408 526480644 /nfs/dbraw/zinc/48/06/44/526480644.db2.gz WZVLSHUZQAQCHP-CQSZACIVSA-N 0 0 273.788 5.087 10 30 CKEERN N#CC[C@H](Sc1ccccc1Cl)c1ccccc1 ZINC000055022409 526482021 /nfs/dbraw/zinc/48/20/21/526482021.db2.gz WZVLSHUZQAQCHP-AWEZNQCLSA-N 0 0 273.788 5.087 10 30 CKEERN Cc1ccc(C)c(S[C@@H](CC#N)c2ccccc2)c1 ZINC000055022519 524200948 /nfs/dbraw/zinc/20/09/48/524200948.db2.gz BSDTXBDEVFUUSI-INIZCTEOSA-N 0 0 267.397 5.051 10 30 CKEERN Cc1ccc(C)c(S[C@H](CC#N)c2ccccc2)c1 ZINC000055022521 524202564 /nfs/dbraw/zinc/20/25/64/524202564.db2.gz BSDTXBDEVFUUSI-MRXNPFEDSA-N 0 0 267.397 5.051 10 30 CKEERN C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 ZINC000056875062 571770183 /nfs/dbraw/zinc/77/01/83/571770183.db2.gz XDSYKASBVOZOAG-JYBIWHBTSA-N 0 0 272.476 6.142 10 30 endogenous,in-man CKEERN Cc1ccccc1[C@H](C#N)Cc1c(Cl)cccc1Cl ZINC000057724580 525398654 /nfs/dbraw/zinc/39/86/54/525398654.db2.gz DHKUJWIJTKQRJS-LBPRGKRZSA-N 0 0 290.193 5.152 10 30 CKEERN Cc1ccccc1[C@@H](C#N)Cc1ccc(Cl)cc1Cl ZINC000057736924 525341728 /nfs/dbraw/zinc/34/17/28/525341728.db2.gz UXFALICKSIANHZ-CYBMUJFWSA-N 0 0 290.193 5.152 10 30 CKEERN CCCCCCCNc1cc(Cl)ccc1Cl ZINC000059088577 520059123 /nfs/dbraw/zinc/05/91/23/520059123.db2.gz ANRCKWRBYIHDMP-UHFFFAOYSA-N 0 0 260.208 5.376 10 30 CKEERN CCCCCCCCCNc1ccccc1OCC ZINC000059088661 520027198 /nfs/dbraw/zinc/02/71/98/520027198.db2.gz PXTKLGDRHRQZPP-UHFFFAOYSA-N 0 0 263.425 5.248 10 30 CKEERN CCCCCCCCCCCCCCCCCC ZINC000059143928 526391555 /nfs/dbraw/zinc/39/15/55/526391555.db2.gz JVVPBIMCXFHYCH-UHFFFAOYSA-N 0 0 253.494 7.082 10 30 CKEERN CCCCCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000059163030 717130845 /nfs/dbraw/zinc/13/08/45/717130845.db2.gz IBOBFGGLRNWLIL-UHFFFAOYSA-N 0 0 285.516 6.042 10 30 CKEERN CCCCCCCCCCCC[N+]([O-])(CC)CC ZINC000059215784 717131362 /nfs/dbraw/zinc/13/13/62/717131362.db2.gz OGGIFKYAUCDPFX-UHFFFAOYSA-N 0 0 257.462 5.262 10 30 CKEERN CCCCCCCOc1c(Cl)cc(Cl)cc1C=O ZINC000059300136 520061173 /nfs/dbraw/zinc/06/11/73/520061173.db2.gz APGSTJLQGSFUMH-UHFFFAOYSA-N 0 0 289.202 5.155 10 30 CKEERN O=C(/C=C/c1ccccc1)c1ccc(Cc2ccccc2)cc1 ZINC000059370654 527634268 /nfs/dbraw/zinc/63/42/68/527634268.db2.gz WTZVVDKHSZZEJZ-DTQAZKPQSA-N 0 0 298.385 5.174 10 30 CKEERN CCCCCCCCCCCCCCCCCCC=O ZINC000059725620 560082398 /nfs/dbraw/zinc/08/23/98/560082398.db2.gz SXIYYZWCMUFWBW-UHFFFAOYSA-N 0 0 282.512 6.837 10 30 biogenic CKEERN CCCCCCCC/C=C/CCCCCCCCS ZINC000060274170 519969634 /nfs/dbraw/zinc/96/96/34/519969634.db2.gz LJLJPBMSWIYGOA-MDZDMXLPSA-N 0 0 284.553 6.954 10 30 CKEERN CC(C)c1ccc(Nc2cccc(Cl)c2C#N)cc1 ZINC000070138303 519837918 /nfs/dbraw/zinc/83/79/18/519837918.db2.gz INNDIGUUZILFFH-UHFFFAOYSA-N 0 0 270.763 5.079 10 30 CKEERN CC(C)c1cccc(Nc2cccc(Cl)c2C#N)c1 ZINC000070138317 519842438 /nfs/dbraw/zinc/84/24/38/519842438.db2.gz GLBIPYOPPIHWHI-UHFFFAOYSA-N 0 0 270.763 5.079 10 30 CKEERN CCc1cc(Oc2cccc(Cl)c2C#N)ccc1Cl ZINC000070139512 523842090 /nfs/dbraw/zinc/84/20/90/523842090.db2.gz JGVLFZMQMLXXEQ-UHFFFAOYSA-N 0 0 292.165 5.220 10 30 CKEERN COc1ccc(-c2ccccc2)c(/N=C\c2ccccc2)c1 ZINC000071791052 176262953 /nfs/dbraw/zinc/26/29/53/176262953.db2.gz QBCLZRRGYBPDFR-QNGOZBTKSA-N 0 0 287.362 5.113 10 30 CKEERN C=CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC ZINC000072114711 176318408 /nfs/dbraw/zinc/31/84/08/176318408.db2.gz IMPIAUVSUXNHLU-UHFFFAOYSA-N 0 0 292.300 5.110 10 30 CKEERN CCCCCCCCCN(CCCCCCCCC)N=O ZINC000072400167 256879358 /nfs/dbraw/zinc/87/93/58/256879358.db2.gz NSPXOAQLARIGFF-UHFFFAOYSA-N 0 0 298.515 6.471 10 30 in-vitro CKEERN CC(C)c1c(C#N)oc2ccc(-c3ccccc3)cc21 ZINC000077071968 177187898 /nfs/dbraw/zinc/18/78/98/177187898.db2.gz YOJHXHYYOZBSKH-UHFFFAOYSA-N 0 0 261.324 5.095 10 30 CKEERN CC(C)(C)c1c(C#N)oc2ccc(-c3ccccc3)cc21 ZINC000077072033 177188174 /nfs/dbraw/zinc/18/81/74/177188174.db2.gz FFOYPDLSOWILQK-UHFFFAOYSA-N 0 0 275.351 5.269 10 30 CKEERN CCCCCCCCCCCCC/C=C/C(=O)OCC ZINC000077293286 177250275 /nfs/dbraw/zinc/25/02/75/177250275.db2.gz WKKVQOAYYIWUKZ-WUKNDPDISA-N 0 0 282.468 5.807 10 30 in-vitro CKEERN CCCCCCCC/C=C\CCCCCCCC(O)O ZINC000078094256 177321925 /nfs/dbraw/zinc/32/19/25/177321925.db2.gz GIMSVYFIIWHJBJ-KTKRTIGZSA-N 0 0 284.484 5.335 10 30 CKEERN CCCCCCCCCCCCCOC(=O)CC ZINC000078912912 177405311 /nfs/dbraw/zinc/40/53/11/177405311.db2.gz MVWATEFMGRRVEL-UHFFFAOYSA-N 0 0 256.430 5.251 10 30 CKEERN CCCCCCCC/C=C/CCCCCCCCCC ZINC000079022953 177417344 /nfs/dbraw/zinc/41/73/44/177417344.db2.gz UVLKUUBSZXVVDZ-HTXNQAPBSA-N 0 0 280.540 7.824 10 30 CKEERN CCCCCCCCC#CCCCCCCCCC ZINC000079274890 177460679 /nfs/dbraw/zinc/46/06/79/177460679.db2.gz MEFQREHYTRZXMH-UHFFFAOYSA-N 0 0 264.497 6.881 10 30 CKEERN N#Cc1c(Cl)nc(-c2cccs2)cc1-c1ccccc1 ZINC000083192592 178354056 /nfs/dbraw/zinc/35/40/56/178354056.db2.gz RGWMATUORUOJDT-UHFFFAOYSA-N 0 0 296.782 5.002 10 30 CKEERN CC(C)c1cc(-c2ccc(Cl)cc2)c(C#N)c(Cl)n1 ZINC000083202617 178355661 /nfs/dbraw/zinc/35/56/61/178355661.db2.gz YWTZRNUEMMFIEM-UHFFFAOYSA-N 0 0 291.181 5.050 10 30 CKEERN C=CCCCCCCCCCCCCCCCCCCC ZINC000085599382 179100228 /nfs/dbraw/zinc/10/02/28/179100228.db2.gz JTOGFHAZQVDOAO-UHFFFAOYSA-N 0 0 294.567 8.214 10 30 CKEERN CCCCCCCCCCCC(=O)OCCCCCC ZINC000085659455 179110489 /nfs/dbraw/zinc/11/04/89/179110489.db2.gz CMBYOWLFQAFZCP-UHFFFAOYSA-N 0 0 284.484 6.031 10 30 CKEERN CCCCCCCCCCCCCC[C@@H](O)CC ZINC000085831819 179183531 /nfs/dbraw/zinc/18/35/31/179183531.db2.gz RPXAJGVDKFLODX-KRWDZBQOSA-N 0 0 256.474 5.849 10 30 CKEERN CCCCCCCCCOC(=O)CCCCCCC ZINC000086047262 574416953 /nfs/dbraw/zinc/41/69/53/574416953.db2.gz HSGQXSBXGSRINJ-UHFFFAOYSA-N 0 0 270.457 5.641 10 30 endogenous,in-man CKEERN CCCCCCCCCCCC[C@@H](C)CCCC ZINC000086051429 179223944 /nfs/dbraw/zinc/22/39/44/179223944.db2.gz WHUUMUMJALVXPL-SFHVURJKSA-N 0 0 254.502 7.124 10 30 CKEERN CCCCCCCCCCCC[C@H](C)CCCC ZINC000086051430 179223448 /nfs/dbraw/zinc/22/34/48/179223448.db2.gz WHUUMUMJALVXPL-GOSISDBHSA-N 0 0 254.502 7.124 10 30 CKEERN CCCCCCCCCCCCCC[C@@H](C)C(=O)OC ZINC000086051482 179223955 /nfs/dbraw/zinc/22/39/55/179223955.db2.gz OAMQXAKDCJRWHE-QGZVFWFLSA-N 0 0 284.484 5.887 10 30 CKEERN CCCCCCCCCCCCCC[C@H](C)C(=O)OC ZINC000086051483 179223915 /nfs/dbraw/zinc/22/39/15/179223915.db2.gz OAMQXAKDCJRWHE-KRWDZBQOSA-N 0 0 284.484 5.887 10 30 CKEERN N#Cc1ccc(Sc2ccc(Cl)c(Cl)c2)cc1 ZINC000088304051 179577521 /nfs/dbraw/zinc/57/75/21/179577521.db2.gz GYJOUYDQLAEFJC-UHFFFAOYSA-N 0 0 280.179 5.016 10 30 CKEERN N#Cc1cc(-c2cccs2)sc1-c1cccs1 ZINC000090563127 180005304 /nfs/dbraw/zinc/00/53/04/180005304.db2.gz KOXCNKAYAIVFEV-UHFFFAOYSA-N 0 0 273.407 5.077 10 30 CKEERN N#Cc1ccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)cc1 ZINC000090567145 180006858 /nfs/dbraw/zinc/00/68/58/180006858.db2.gz NMZQBQKZGJUXQC-UHFFFAOYSA-N 0 0 287.149 5.013 10 30 CKEERN Cc1[nH]c2ccc(C#N)cc2c1Sc1ccc(Cl)cc1 ZINC000090567608 180006271 /nfs/dbraw/zinc/00/62/71/180006271.db2.gz FVQBHUZQAGMWKD-UHFFFAOYSA-N 0 0 298.798 5.153 10 30 CKEERN CC(C)Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000090767616 180038100 /nfs/dbraw/zinc/03/81/00/180038100.db2.gz JGKZCMSHVHHKTL-KPKJPENVSA-N 0 0 298.813 5.435 10 30 CKEERN Cc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)C2=O ZINC000091366443 180143057 /nfs/dbraw/zinc/14/30/57/180143057.db2.gz TUVHGAJXXUFXAB-UHFFFAOYSA-N 0 0 296.369 5.150 10 30 CKEERN N#Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl ZINC000095583357 185011926 /nfs/dbraw/zinc/01/19/26/185011926.db2.gz JECMYLYBIOVLPB-UHFFFAOYSA-N 0 0 298.556 5.311 10 30 CKEERN CCCCCCCCCC(=O)OCCCCCC ZINC000095618219 185016172 /nfs/dbraw/zinc/01/61/72/185016172.db2.gz DGPNTCACXCHFDI-UHFFFAOYSA-N 0 0 256.430 5.251 10 30 endogenous,in-man CKEERN CCCCCCCC/C=C\CCCCCCCC#N ZINC000095740440 185024741 /nfs/dbraw/zinc/02/47/41/185024741.db2.gz UIAMCVSNZQYIQS-KTKRTIGZSA-N 0 0 263.469 6.547 10 30 CKEERN Cc1ccc(/N=C/c2ccc(-c3ccc(C)cc3)cc2)cc1 ZINC000095936390 185034638 /nfs/dbraw/zinc/03/46/38/185034638.db2.gz IDQMHNOKLOFKSR-PXLXIMEGSA-N 0 0 285.390 5.721 10 30 CKEERN C=CCOC(c1c(C)cccc1C)c1c(C)cccc1C ZINC000095938067 185035191 /nfs/dbraw/zinc/03/51/91/185035191.db2.gz FJVBXIYBEIVFDP-UHFFFAOYSA-N 0 0 280.411 5.212 10 30 CKEERN CC(C)(C)c1ccc2c(c1)C1=CC(C(C)(C)C)=CC(=O)C1=C2 ZINC000096102721 185097659 /nfs/dbraw/zinc/09/76/59/185097659.db2.gz RCCHXRCXYHXEQY-UHFFFAOYSA-N 0 0 292.422 5.320 10 30 CKEERN C(=N\c1ccccc1/N=C\c1cccs1)\c1cccs1 ZINC000096454243 527474521 /nfs/dbraw/zinc/47/45/21/527474521.db2.gz OLFOYTNOPFTZAG-WHYMJUELSA-N 0 0 296.420 5.311 10 30 CKEERN C(=N/c1ccccc1/N=C\c1cccs1)\c1cccs1 ZINC000096454245 527474560 /nfs/dbraw/zinc/47/45/60/527474560.db2.gz OLFOYTNOPFTZAG-MJZABRMRSA-N 0 0 296.420 5.311 10 30 CKEERN Cc1ccsc1/C=C\C(=O)c1ccc(Cl)c(Cl)c1 ZINC000096551551 534455393 /nfs/dbraw/zinc/45/53/93/534455393.db2.gz FBPYVSWAQDCOTH-PLNGDYQASA-N 0 0 297.206 5.259 10 30 CKEERN CCCCCCCC1CCC(c2ccc(C#N)cc2)CC1 ZINC000097950127 528120446 /nfs/dbraw/zinc/12/04/46/528120446.db2.gz NSGMZTNTQKRAFA-UHFFFAOYSA-N 0 0 283.459 6.193 10 30 CKEERN CCCC/C=C/CCCCCCCCCCCCCC ZINC000097950154 528019280 /nfs/dbraw/zinc/01/92/80/528019280.db2.gz QRJSGJWTKHSNMK-PKNBQFBNSA-N 0 0 280.540 7.824 10 30 CKEERN CCCCCCCCCCCCc1cccs1 ZINC000097971789 528124981 /nfs/dbraw/zinc/12/49/81/528124981.db2.gz NJPMFDNZCLKTHE-UHFFFAOYSA-N 0 0 252.467 6.212 10 30 CKEERN C#Cc1sccc1CCCCCCCCCCCC ZINC000100012786 567911773 /nfs/dbraw/zinc/91/17/73/567911773.db2.gz ZCQRYVUZCVSSQS-UHFFFAOYSA-N 0 0 276.489 6.193 10 30 CKEERN CCCCCCCCNc1ccc(Cl)c(Cl)c1 ZINC000100025444 185701887 /nfs/dbraw/zinc/70/18/87/185701887.db2.gz ZCJNSRVPAVUUMI-UHFFFAOYSA-N 0 0 274.235 5.766 10 30 CKEERN N#Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000100032197 185702719 /nfs/dbraw/zinc/70/27/19/185702719.db2.gz QTILDXPIXFOUDL-PXLXIMEGSA-N 0 0 298.345 5.101 10 30 CKEERN Cc1cc(C)c(/C=N/c2ccc(Cl)cc2)c(C)c1 ZINC000100033451 185702179 /nfs/dbraw/zinc/70/21/79/185702179.db2.gz MLWCIRYBHZUKFW-VCHYOVAHSA-N 0 0 257.764 5.016 10 30 CKEERN C#Cc1ccc([C@H]2CC[C@H](CCCCC)CC2)cc1 ZINC000100035280 567935692 /nfs/dbraw/zinc/93/56/92/567935692.db2.gz NJBYFURDPJRBPH-IZAXUBKRSA-N 0 0 254.417 5.522 10 30 CKEERN CCCCCCC[NH2+]CCCCCCCCCCC(=O)[O-] ZINC000100051334 185703333 /nfs/dbraw/zinc/70/33/33/185703333.db2.gz GNHLOUIICBHQIT-UHFFFAOYSA-N 0 0 299.499 5.142 10 30 CKEERN CCCCCCCCCCCCCOC(=O)C(C)(C)C ZINC000100079615 185704741 /nfs/dbraw/zinc/70/47/41/185704741.db2.gz DHWLRNPWPABRBG-UHFFFAOYSA-N 0 0 284.484 5.887 10 30 CKEERN CC(C)CCCCCCCCCCCCCCC=O ZINC000100082851 185704256 /nfs/dbraw/zinc/70/42/56/185704256.db2.gz KMYBYMKQJABYNV-UHFFFAOYSA-N 0 0 267.477 6.214 10 30 CKEERN Cc1ccc(/C=N\c2ccc(/N=N\c3ccccc3)cc2)cc1 ZINC000100204266 185708392 /nfs/dbraw/zinc/70/83/92/185708392.db2.gz OIUOPEAIKRKOPC-GZLYRTHNSA-N 0 0 299.377 6.161 10 30 CKEERN Cc1ccc(/C=N\c2ccc(Nc3ccccc3)cc2)cc1 ZINC000100204289 185707830 /nfs/dbraw/zinc/70/78/30/185707830.db2.gz VVDDGCZRPZVZGP-QNGOZBTKSA-N 0 0 286.378 5.489 10 30 CKEERN CCCCCCCCOC(=O)OCCCCCCCC ZINC000100233730 185709161 /nfs/dbraw/zinc/70/91/61/185709161.db2.gz PKPOVTYZGGYDIJ-UHFFFAOYSA-N 0 0 286.456 5.861 10 30 CKEERN CCCCCCCC(=O)/C=C\c1ccc(OCC)cc1 ZINC000100286335 185710508 /nfs/dbraw/zinc/71/05/08/185710508.db2.gz DSXNLFWEQCWBMF-RAXLEYEMSA-N 0 0 274.404 5.028 10 30 CKEERN CCCCCCCCC(=O)OC[C@H](CC)CCCC ZINC000100297786 185711465 /nfs/dbraw/zinc/71/14/65/185711465.db2.gz CCFWAONPPYWNDM-MRXNPFEDSA-N 0 0 270.457 5.497 10 30 CKEERN CCCCCCCCCCCCCCCC#CC(=O)OC ZINC000100305670 185711005 /nfs/dbraw/zinc/71/10/05/185711005.db2.gz OAMBEYKOQJEPNI-UHFFFAOYSA-N 0 0 294.479 5.644 10 30 CKEERN CCCCCCCCCCCCCCCC[C@@H](O)CC#N ZINC000100306577 185711147 /nfs/dbraw/zinc/71/11/47/185711147.db2.gz OAKBFDJZWOPGMA-LJQANCHMSA-N 0 0 295.511 6.132 10 30 CKEERN CCCCCCCCCCCC[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000100325308 520013715 /nfs/dbraw/zinc/01/37/15/520013715.db2.gz VVKPRHOUENDOED-OTWHNJEPSA-N 0 0 262.481 6.510 10 30 CKEERN CCCCCCCCCCC[C@@H]1C[C@@H](C)c2ccccc21 ZINC000100360371 520017944 /nfs/dbraw/zinc/01/79/44/520017944.db2.gz UIMULSDDSCTUGL-RTBURBONSA-N 0 0 286.503 7.198 10 30 CKEERN CCCCCCCCCCC[C@H]1C[C@@H](C)c2ccccc21 ZINC000100360375 520017579 /nfs/dbraw/zinc/01/75/79/520017579.db2.gz UIMULSDDSCTUGL-MOPGFXCFSA-N 0 0 286.503 7.198 10 30 CKEERN CSc1ccc(/N=C/c2cccc(Cl)c2C)cc1 ZINC000100380039 567913071 /nfs/dbraw/zinc/91/30/71/567913071.db2.gz ZGGCPYMOEZONSH-LICLKQGHSA-N 0 0 275.804 5.121 10 30 CKEERN CCCCCCCCCCCCNc1c(C)cccc1C ZINC000100450341 528124778 /nfs/dbraw/zinc/12/47/78/528124778.db2.gz BJCWQGFWVQFVTD-UHFFFAOYSA-N 0 0 289.507 6.636 10 30 CKEERN CCCCCCCCCCCCOc1cccc(N)c1C ZINC000101005689 520011952 /nfs/dbraw/zinc/01/19/52/520011952.db2.gz RQMZYCYVHHPRIC-UHFFFAOYSA-N 0 0 291.479 5.877 10 30 CKEERN CCCCCCCCn1c2ccccc2nc1C(F)(F)F ZINC000102184344 185771735 /nfs/dbraw/zinc/77/17/35/185771735.db2.gz HDOZYFFTMOEMLH-UHFFFAOYSA-N 0 0 298.352 5.416 10 30 CKEERN CCCCCCCCCN(O)CCCCCCCCC ZINC000103008388 185802216 /nfs/dbraw/zinc/80/22/16/185802216.db2.gz QFYNKFPGPZAFHC-UHFFFAOYSA-N 0 0 285.516 6.179 10 30 CKEERN CCCCCCC[C@@H](CCC)SCC(=O)C(F)(F)F ZINC000103187186 185814505 /nfs/dbraw/zinc/81/45/05/185814505.db2.gz NQYFMZATHAEKIT-GFCCVEGCSA-N 0 0 298.414 5.380 10 30 CKEERN CCCCO/N=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000103202207 185816324 /nfs/dbraw/zinc/81/63/24/185816324.db2.gz RZBLAEDHVXNGPL-AGCROSCQSA-N 0 0 263.425 5.118 10 30 CKEERN CCCCO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000103202208 185815866 /nfs/dbraw/zinc/81/58/66/185815866.db2.gz RZBLAEDHVXNGPL-CUBPFCQSSA-N 0 0 263.425 5.118 10 30 CKEERN CCCCCCCC(=O)c1ccc(CC(C)C)cc1 ZINC000103279402 185825196 /nfs/dbraw/zinc/82/51/96/185825196.db2.gz NTZUXWKIMQOFDB-UHFFFAOYSA-N 0 0 260.421 5.428 10 30 CKEERN CCCCCCCC(F)(F)C(F)(F)C(F)(F)F ZINC000103525459 185849244 /nfs/dbraw/zinc/84/92/44/185849244.db2.gz HYRVFXGCUZSJPN-UHFFFAOYSA-N 0 0 268.216 5.180 10 30 CKEERN CCCCCCCCCCCC/C=C/C(F)(F)F ZINC000103530907 185848809 /nfs/dbraw/zinc/84/88/09/185848809.db2.gz BCSCHBJZVQNWKT-BUHFOSPRSA-N 0 0 264.375 6.416 10 30 CKEERN CCCCCCCCCCCCCC/C=C/C(F)(F)F ZINC000103530989 185849467 /nfs/dbraw/zinc/84/94/67/185849467.db2.gz UYZJNFSGFTXQSY-FOCLMDBBSA-N 0 0 292.429 7.196 10 30 CKEERN CCCCCCCC[C@@H](C)C[C@@H](C)C(=O)N(CC)CC ZINC000103600044 567915548 /nfs/dbraw/zinc/91/55/48/567915548.db2.gz VQIXRXDMFHBURI-IAGOWNOFSA-N 0 0 283.500 5.268 10 30 CKEERN CCCCCCCC[C@H](C)C[C@@H](C)C(=O)N(CC)CC ZINC000103600048 567915641 /nfs/dbraw/zinc/91/56/41/567915641.db2.gz VQIXRXDMFHBURI-DLBZAZTESA-N 0 0 283.500 5.268 10 30 CKEERN CCCCCCCC[C@@H](C)C[C@H](C)C(=O)N(CC)CC ZINC000103600051 185851541 /nfs/dbraw/zinc/85/15/41/185851541.db2.gz VQIXRXDMFHBURI-SJORKVTESA-N 0 0 283.500 5.268 10 30 CKEERN CCCCCCCC[C@H](C)C[C@H](C)C(=O)N(CC)CC ZINC000103600055 185851333 /nfs/dbraw/zinc/85/13/33/185851333.db2.gz VQIXRXDMFHBURI-IRXDYDNUSA-N 0 0 283.500 5.268 10 30 CKEERN CCCCCCCCC(=O)OCCCCCC(C)C ZINC000103821998 185858712 /nfs/dbraw/zinc/85/87/12/185858712.db2.gz PJFUXKUGWYCBQR-UHFFFAOYSA-N 0 0 270.457 5.497 10 30 CKEERN CCCCCCCC(=O)OCCCCCC(C)C ZINC000103823996 185858576 /nfs/dbraw/zinc/85/85/76/185858576.db2.gz PIIBZLCEASDIIV-UHFFFAOYSA-N 0 0 256.430 5.107 10 30 CKEERN CCCCCCCCCCOC(=O)[C@@H](CC)CCCC ZINC000103824601 185858781 /nfs/dbraw/zinc/85/87/81/185858781.db2.gz NPTQTLMUAAVGNU-KRWDZBQOSA-N 0 0 284.484 5.887 10 30 CKEERN CCCCCCCCCCOC(=O)[C@H](CC)CCCC ZINC000103824605 185858812 /nfs/dbraw/zinc/85/88/12/185858812.db2.gz NPTQTLMUAAVGNU-QGZVFWFLSA-N 0 0 284.484 5.887 10 30 CKEERN CCCCCCCCCCOC(=O)C1CCCCC1 ZINC000103824740 520019315 /nfs/dbraw/zinc/01/93/15/520019315.db2.gz MOZHOBFQUILDKL-UHFFFAOYSA-N 0 0 268.441 5.251 10 30 CKEERN CCCCCCCCCC(=O)OCCCCCC(C)C ZINC000103832610 185858630 /nfs/dbraw/zinc/85/86/30/185858630.db2.gz JCVISYMLIJSRBE-UHFFFAOYSA-N 0 0 284.484 5.887 10 30 CKEERN CCCCCCCCCCCC[C@@H](O)CSC ZINC000103933807 185864090 /nfs/dbraw/zinc/86/40/90/185864090.db2.gz WENKQIKXPQLWJC-OAHLLOKOSA-N 0 0 260.487 5.021 10 30 CKEERN CCCCCCCCCCCCC(=O)C(C)(C)C ZINC000103936314 185865069 /nfs/dbraw/zinc/86/50/69/185865069.db2.gz HBQRITGUMGNJOD-UHFFFAOYSA-N 0 0 254.458 5.913 10 30 CKEERN CCCCCCCCCCCCC(=O)CCC(C)C ZINC000103940561 185865668 /nfs/dbraw/zinc/86/56/68/185865668.db2.gz WZIXBHAWAQMBCS-UHFFFAOYSA-N 0 0 268.485 6.303 10 30 CKEERN CCCCCCCCCCCCCC(=O)C(C)(C)C ZINC000103952496 185867592 /nfs/dbraw/zinc/86/75/92/185867592.db2.gz KHQOKXNPFOPAFV-UHFFFAOYSA-N 0 0 268.485 6.303 10 30 CKEERN CCCCCCCCCCCC[C@@H](C(C)C)[C@@H](C)O ZINC000103968714 185871447 /nfs/dbraw/zinc/87/14/47/185871447.db2.gz FVZNBRYSZPNMIW-MSOLQXFVSA-N 0 0 270.501 5.950 10 30 CKEERN CCCCCCCCCCCC[C@@H](C(C)C)[C@H](C)O ZINC000103968721 185870735 /nfs/dbraw/zinc/87/07/35/185870735.db2.gz FVZNBRYSZPNMIW-ROUUACIJSA-N 0 0 270.501 5.950 10 30 CKEERN CCCCCCCc1nc(C2CCCCC2)sc1N ZINC000103969243 185870778 /nfs/dbraw/zinc/87/07/78/185870778.db2.gz CCDHGIGZFMMEMK-UHFFFAOYSA-N 0 0 280.481 5.286 10 30 CKEERN CCCCCCCCCCCCC[C@@H](O)C(C)(C)C ZINC000103972029 185872033 /nfs/dbraw/zinc/87/20/33/185872033.db2.gz INZITVIYOSATAL-QGZVFWFLSA-N 0 0 270.501 6.095 10 30 CKEERN C=CCSc1ccccc1N[C@@H](CC)C[C@H](C)CC ZINC000103974516 185872104 /nfs/dbraw/zinc/87/21/04/185872104.db2.gz YKUVIOPSOLQIOH-CABCVRRESA-N 0 0 277.477 5.591 10 30 CKEERN CCCCCCCCNc1ccc(OCC)c(Cl)c1 ZINC000103976425 185873399 /nfs/dbraw/zinc/87/33/99/185873399.db2.gz ODLLDUKRHMWYTD-UHFFFAOYSA-N 0 0 283.843 5.511 10 30 CKEERN CCCCCCC[C@@H](C)Nc1cccc(OCC)c1 ZINC000103978445 185873125 /nfs/dbraw/zinc/87/31/25/185873125.db2.gz XOODSAWEVPWONG-OAHLLOKOSA-N 0 0 263.425 5.246 10 30 CKEERN CCCCCCC[C@H](C)Nc1cccc(OCC)c1 ZINC000103978450 185872961 /nfs/dbraw/zinc/87/29/61/185872961.db2.gz XOODSAWEVPWONG-HNNXBMFYSA-N 0 0 263.425 5.246 10 30 CKEERN CCCCCCCNc1ccc(F)c(C(F)(F)F)c1 ZINC000103985337 185875466 /nfs/dbraw/zinc/87/54/66/185875466.db2.gz YBRICWZUMOLODG-UHFFFAOYSA-N 0 0 277.305 5.227 10 30 CKEERN CCC(C)(C)c1ccc2oc(C#N)c(C(C)C)c2c1 ZINC000104003215 185879833 /nfs/dbraw/zinc/87/98/33/185879833.db2.gz XONPKMYEWUFCIO-UHFFFAOYSA-N 0 0 255.361 5.115 10 30 CKEERN CCCCCCCCCNc1cccc(OCC)c1 ZINC000104003265 185880341 /nfs/dbraw/zinc/88/03/41/185880341.db2.gz MGCSGPIUAQEHLF-UHFFFAOYSA-N 0 0 263.425 5.248 10 30 CKEERN CC(C)(C)c1ccc(C(=O)C2=CCCCCC2)cc1 ZINC000104003333 185880299 /nfs/dbraw/zinc/88/02/99/185880299.db2.gz CBZBJZDISJTMGT-UHFFFAOYSA-N 0 0 256.389 5.057 10 30 CKEERN CC(C)c1ccccc1Nc1ccc(C#N)cc1Cl ZINC000104006816 185880974 /nfs/dbraw/zinc/88/09/74/185880974.db2.gz SOBOKQTXGPTKCW-UHFFFAOYSA-N 0 0 270.763 5.079 10 30 CKEERN N#Cc1ccc(Cl)cc1Nc1ccc(Cl)c(Cl)c1 ZINC000104013310 185882792 /nfs/dbraw/zinc/88/27/92/185882792.db2.gz IQLYWSSDEIFLLZ-UHFFFAOYSA-N 0 0 297.572 5.262 10 30 CKEERN Cc1cc(Cl)cc(C)c1Oc1cc(Cl)ccc1C#N ZINC000104171359 185916075 /nfs/dbraw/zinc/91/60/75/185916075.db2.gz SVPFOUFEJHIRQF-UHFFFAOYSA-N 0 0 292.165 5.274 10 30 CKEERN Cc1ccc(C#N)c(Sc2ccc(C(C)C)cc2)c1 ZINC000104175929 185917228 /nfs/dbraw/zinc/91/72/28/185917228.db2.gz FZVRUQHYIOUSAC-UHFFFAOYSA-N 0 0 267.397 5.141 10 30 CKEERN CCCCCCCCCNc1cc(C)c(Cl)cc1OC ZINC000104425754 185998930 /nfs/dbraw/zinc/99/89/30/185998930.db2.gz DUYITADWSCJUSJ-UHFFFAOYSA-N 0 0 297.870 5.820 10 30 CKEERN CCCCCCCCCOc1ccc(C(C)=O)cc1 ZINC000104679172 186013551 /nfs/dbraw/zinc/01/35/51/186013551.db2.gz VMNNZVHSDXHQJD-UHFFFAOYSA-N 0 0 262.393 5.019 10 30 CKEERN CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)C=O ZINC000104885246 571843247 /nfs/dbraw/zinc/84/32/47/571843247.db2.gz IZJRIIWUSIGEAJ-OTWHNJEPSA-N 0 0 282.512 6.261 10 30 endogenous,in-man CKEERN C=C/C=C\C/C=C\C/C=C\CCCCCCCCC ZINC000104899401 186030365 /nfs/dbraw/zinc/03/03/65/186030365.db2.gz RDRCFYBWAIFESA-JTBMWNAQSA-N 0 0 260.465 6.762 10 30 CKEERN CCCCCCC#CCCCCCCCCCCO ZINC000105144035 519947082 /nfs/dbraw/zinc/94/70/82/519947082.db2.gz KBXVVQABHGYBML-UHFFFAOYSA-N 0 0 266.469 5.463 10 30 CKEERN CCCCCCCCNc1nc2ccc(OC)cc2s1 ZINC000106351702 186109714 /nfs/dbraw/zinc/10/97/14/186109714.db2.gz HXKZVCCZXRZTJS-UHFFFAOYSA-N 0 0 292.448 5.077 10 30 CKEERN Clc1ccc(/C=N\c2cc(Cl)ccc2Cl)cc1 ZINC000106956370 186154810 /nfs/dbraw/zinc/15/48/10/186154810.db2.gz YZFGXPUMGSPLLD-IUXPMGMMSA-N 0 0 284.573 5.397 10 30 CKEERN CCCCCCCCCCCC(=O)OCC(F)(F)F ZINC000108779598 186229880 /nfs/dbraw/zinc/22/98/80/186229880.db2.gz PPTDZDMCCJUALP-UHFFFAOYSA-N 0 0 282.346 5.013 10 30 CKEERN C[C@H](Nc1ccc(C#N)cc1Cl)c1ccc(Cl)cc1 ZINC000110256123 186288422 /nfs/dbraw/zinc/28/84/22/186288422.db2.gz RZSVWZQELUJQED-JTQLQIEISA-N 0 0 291.181 5.038 10 30 CKEERN C[C@@H](Nc1ccc(C#N)cc1Cl)c1ccc(Cl)cc1 ZINC000110256126 186289085 /nfs/dbraw/zinc/28/90/85/186289085.db2.gz RZSVWZQELUJQED-SNVBAGLBSA-N 0 0 291.181 5.038 10 30 CKEERN CCCCCCCCC[C@@H]1Cc2ccccc2C1=O ZINC000110461988 186297081 /nfs/dbraw/zinc/29/70/81/186297081.db2.gz KIKFBUXEYOAULP-MRXNPFEDSA-N 0 0 258.405 5.182 10 30 CKEERN CCCCCCCCC[C@H]1Cc2ccccc2C1=O ZINC000110461990 186296899 /nfs/dbraw/zinc/29/68/99/186296899.db2.gz KIKFBUXEYOAULP-INIZCTEOSA-N 0 0 258.405 5.182 10 30 CKEERN CCCCCCCC[C@@H]1C[C@H](C(C)C)CCC1=O ZINC000110462024 186296948 /nfs/dbraw/zinc/29/69/48/186296948.db2.gz HNCXEZPAHCYBOP-HZPDHXFCSA-N 0 0 252.442 5.378 10 30 CKEERN CCCCCCCC[C@H]1C[C@H](C(C)C)CCC1=O ZINC000110462026 186297343 /nfs/dbraw/zinc/29/73/43/186297343.db2.gz HNCXEZPAHCYBOP-CVEARBPZSA-N 0 0 252.442 5.378 10 30 CKEERN CCCCCCCC[C@@H]1C[C@@H](C(C)C)CCC1=O ZINC000110462028 186297401 /nfs/dbraw/zinc/29/74/01/186297401.db2.gz HNCXEZPAHCYBOP-JKSUJKDBSA-N 0 0 252.442 5.378 10 30 CKEERN CCCCCCCC[C@H]1C[C@@H](C(C)C)CCC1=O ZINC000110462031 186297265 /nfs/dbraw/zinc/29/72/65/186297265.db2.gz HNCXEZPAHCYBOP-HOTGVXAUSA-N 0 0 252.442 5.378 10 30 CKEERN CCCCCCCCC(=O)C1(c2ccccc2)CC1 ZINC000111235661 186373085 /nfs/dbraw/zinc/37/30/85/186373085.db2.gz ZVJHHMGPPJPZGU-UHFFFAOYSA-N 0 0 258.405 5.038 10 30 CKEERN CCCCCCCCCCCCC[C@@H](C)CCC ZINC000111337579 560044645 /nfs/dbraw/zinc/04/46/45/560044645.db2.gz YPPNOYRCEQRCHY-SFHVURJKSA-N 0 0 254.502 7.124 10 30 biogenic CKEERN CCCCCCCCCCCCC[C@H](C)CCC ZINC000111337581 290883394 /nfs/dbraw/zinc/88/33/94/290883394.db2.gz YPPNOYRCEQRCHY-GOSISDBHSA-N 0 0 254.502 7.124 10 30 biogenic CKEERN CCCCCCCC[C@H]1CCc2ccccc2C1=O ZINC000111609824 186431380 /nfs/dbraw/zinc/43/13/80/186431380.db2.gz GMGAEXHZCKBDKI-INIZCTEOSA-N 0 0 258.405 5.182 10 30 CKEERN CCCCCCCCc1c(O)ccc2ccccc21 ZINC000111870171 186463578 /nfs/dbraw/zinc/46/35/78/186463578.db2.gz AAZCPESOYPGWEG-UHFFFAOYSA-N 0 0 256.389 5.448 10 30 CKEERN CCCCCCCCCCCCCCC(=O)OCCCC ZINC000111872018 186462832 /nfs/dbraw/zinc/46/28/32/186462832.db2.gz KRMLKIYWYMUWHP-UHFFFAOYSA-N 0 0 298.511 6.421 10 30 CKEERN CCCCCCCCCOC(=O)CCCCCCCCC ZINC000111874792 567064195 /nfs/dbraw/zinc/06/41/95/567064195.db2.gz JZHKSJXMXQZMCR-UHFFFAOYSA-N 0 0 298.511 6.421 10 30 CKEERN CCCCCCCCCCCC[N+]([O-])(CCC)CCC ZINC000113067081 717149243 /nfs/dbraw/zinc/14/92/43/717149243.db2.gz KOCNEHDOMLOUNT-UHFFFAOYSA-N 0 0 285.516 6.042 10 30 CKEERN CCCCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000113069226 717149211 /nfs/dbraw/zinc/14/92/11/717149211.db2.gz DLPZOAYAGDEIHC-UHFFFAOYSA-N 0 0 271.489 5.652 10 30 CKEERN CCCCCCCCCCCCCC[N+]([O-])(CC)CC ZINC000113243267 717149090 /nfs/dbraw/zinc/14/90/90/717149090.db2.gz FQLPOSCSKORVRF-UHFFFAOYSA-N 0 0 285.516 6.042 10 30 CKEERN CCCCCCCCCCCCCC[C@@H](C)[N+](C)(C)[O-] ZINC000113826519 717149698 /nfs/dbraw/zinc/14/96/98/717149698.db2.gz YTMRCGDXXPVCNT-GOSISDBHSA-N 0 0 285.516 6.040 10 30 CKEERN CCCCCCCC[C@H](CCO)CCCCCC ZINC000136628048 570271608 /nfs/dbraw/zinc/27/16/08/570271608.db2.gz WGDHJACBNBATDD-QGZVFWFLSA-N 0 0 256.474 5.706 10 30 CKEERN CCCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000139842934 717151725 /nfs/dbraw/zinc/15/17/25/717151725.db2.gz XZHYEQIUOVQJGF-UHFFFAOYSA-N 0 0 258.470 5.153 10 30 CKEERN CCCCCCCC[C@@H](CC#N)CCCCCC ZINC000146628399 570274410 /nfs/dbraw/zinc/27/44/10/570274410.db2.gz QMWMVVLOJOWQJK-KRWDZBQOSA-N 0 0 251.458 6.237 10 30 CKEERN CCCCCCCc1cc(C(C)(C)C)cc(C(C)(C)C)c1 ZINC000169795563 188665197 /nfs/dbraw/zinc/66/51/97/188665197.db2.gz DJFMWXBOTDQZNH-UHFFFAOYSA-N 0 0 288.519 6.795 10 30 CKEERN COc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1 ZINC000195922722 130747603 /nfs/dbraw/zinc/74/76/03/130747603.db2.gz XKDQBVZVMHWAEV-UHFFFAOYSA-N 0 0 288.507 5.265 10 30 CKEERN C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1 ZINC000199517143 290881548 /nfs/dbraw/zinc/88/15/48/290881548.db2.gz ATQOOBSXQVRQPY-QKMNUUQDSA-N 0 0 288.475 5.112 10 30 biogenic CKEERN SCCCCCCCCCCCC1=CCC=C1 ZINC000206544558 327904513 /nfs/dbraw/zinc/90/45/13/327904513.db2.gz IDJHTBASDQNNBZ-UHFFFAOYSA-N 0 0 251.459 5.389 10 30 CKEERN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N/O ZINC000253577892 256689129 /nfs/dbraw/zinc/68/91/29/256689129.db2.gz XPZHAZFQUFNMAU-OKHXPOSKSA-N 0 0 289.463 5.249 10 30 CKEERN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N/O ZINC000253577893 256689119 /nfs/dbraw/zinc/68/91/19/256689119.db2.gz XPZHAZFQUFNMAU-UHBBRJHPSA-N 0 0 289.463 5.249 10 30 CKEERN C=C1C[C@]2(CC)C(=O)CC[C@@H]2[C@@H]2CCC3=CCCC[C@H]3[C@@H]12 ZINC000256440843 190006048 /nfs/dbraw/zinc/00/60/48/190006048.db2.gz KVNYZZFGXXHVMG-DSJDWBEOSA-N 0 0 284.443 5.075 10 30 CKEERN C=C1C[C@]2(CC)C(=O)CC[C@@H]2[C@@H]2CCC3=CCCC[C@H]3[C@H]12 ZINC000256440846 190005936 /nfs/dbraw/zinc/00/59/36/190005936.db2.gz KVNYZZFGXXHVMG-YSDSKTICSA-N 0 0 284.443 5.075 10 30 CKEERN CCCCCCCC[C@H](C)CCCCC(=O)OCC ZINC000504536236 256749507 /nfs/dbraw/zinc/74/95/07/256749507.db2.gz NRNKJJSASHYFKN-INIZCTEOSA-N 0 0 270.457 5.497 10 30 CKEERN CC(C)(C)[Si](C#C[C@H]1C[C@H]1CO)(C(C)(C)C)C(C)(C)C ZINC000575150580 335072986 /nfs/dbraw/zinc/07/29/86/335072986.db2.gz HGEJYEBKUZODOC-GJZGRUSLSA-N 0 0 294.555 5.007 10 30 CKEERN CCCCCCCc1ccc(-c2ccccc2)cc1 ZINC000575154759 327654003 /nfs/dbraw/zinc/65/40/03/327654003.db2.gz ABDPJVYRIOAYQB-UHFFFAOYSA-N 0 0 251.393 5.512 10 30 CKEERN