smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nc(-c2ccccn2)c(-c2ccccc2C)s1 ZINC000000005807 169504839 /nfs/dbraw/zinc/50/48/39/169504839.db2.gz ZZFWKIRAROVWJV-UHFFFAOYSA-N 0 0 294.423 5.133 1 0 CKAFRN C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1 ZINC000000338268 560177930 /nfs/dbraw/zinc/17/79/30/560177930.db2.gz KNFUWJAIDVAYOV-ONEGZZNKSA-N 0 0 264.324 5.147 1 0 in-vitro CKAFRN CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 ZINC000001532407 560181693 /nfs/dbraw/zinc/18/16/93/560181693.db2.gz KEQXEEMBFONZBL-UYAOXDASSA-N 0 0 272.476 6.286 1 0 in-vitro CKAFRN CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 ZINC000001532408 571680134 /nfs/dbraw/zinc/68/01/34/571680134.db2.gz GQRUHVMVWNKUFW-WTGUMLROSA-N 0 0 288.475 5.114 1 0 endogenous,in-man CKAFRN c1cn(CCCCn2ccc3ccccc32)c2ccccc12 ZINC000001764879 169756234 /nfs/dbraw/zinc/75/62/34/169756234.db2.gz IYTCVCIPYHQQPJ-UHFFFAOYSA-N 0 0 288.394 5.076 1 0 CKAFRN CC(C)(C)c1cc(C(C)(C)C)c(O)c2oc(=S)sc21 ZINC000001863818 169761310 /nfs/dbraw/zinc/76/13/10/169761310.db2.gz DDCROOLEUJDVKN-UHFFFAOYSA-N 0 0 296.457 5.524 1 0 CKAFRN CC1(C)CCC[C@]2(C)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12 ZINC000003594772 169900157 /nfs/dbraw/zinc/90/01/57/169900157.db2.gz YMOPWLIPDPZTLZ-ZULIPRJHSA-N 0 0 286.459 5.726 1 0 CKAFRN CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000003824837 169914148 /nfs/dbraw/zinc/91/41/48/169914148.db2.gz FXJCAIFBZLJKSL-UHFFFAOYSA-N 0 0 288.431 5.027 1 0 CKAFRN c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccncc1 ZINC000003832056 169914580 /nfs/dbraw/zinc/91/45/80/169914580.db2.gz SDPGDHIJNOYTHQ-UHFFFAOYSA-N 0 0 296.373 5.411 1 0 CKAFRN CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@]3(C)CO)[C@@H]2CC1 ZINC000003978639 169927428 /nfs/dbraw/zinc/92/74/28/169927428.db2.gz GQRUHVMVWNKUFW-IYWMVGAKSA-N 0 0 288.475 5.114 1 0 in-man CKAFRN Cc1cc(C(c2ccccc2)c2ccccc2)cc(C)c1O ZINC000005124631 170068296 /nfs/dbraw/zinc/06/82/96/170068296.db2.gz LNDPLJHEZMCWSH-UHFFFAOYSA-N 0 0 288.390 5.189 1 0 CKAFRN C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1 ZINC000005132420 170069617 /nfs/dbraw/zinc/06/96/17/170069617.db2.gz YADVRLOQIWILGX-YMRKYNJWSA-N 0 0 288.475 5.733 1 0 CKAFRN CC(C)=C1[C@H](O)C[C@@]2(C)C/C=C(\C)CC/C=C(/C)CC[C@H]12 ZINC000005412667 170095889 /nfs/dbraw/zinc/09/58/89/170095889.db2.gz SUZJDBFYIMMCPP-HETMQPHXSA-N 0 0 288.475 5.567 1 0 CKAFRN CC(C)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)C=CC=C(C)[C@H]2[C@@H]1O ZINC000005497595 170104688 /nfs/dbraw/zinc/10/46/88/170104688.db2.gz YUHUOUBGCGOZNO-AEEMCCEDSA-N 0 0 288.475 5.278 1 0 CKAFRN C(=C/c1cccc(/C=C/c2cccs2)n1)\c1cccs1 ZINC000005596706 170117786 /nfs/dbraw/zinc/11/77/86/170117786.db2.gz WOMJNQNGCSLNRB-GFULKKFKSA-N 0 0 295.432 5.545 1 0 CKAFRN CCCC[C@H]1Nc2ccccc2-c2ccnc(Cl)c21 ZINC000005597029 170117727 /nfs/dbraw/zinc/11/77/27/170117727.db2.gz TULOOINHMOTZBC-CQSZACIVSA-N 0 0 272.779 5.059 1 0 CKAFRN C[C@]12C[C@@]3(CC1=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)[C@@H]3CC2 ZINC000005734499 170135276 /nfs/dbraw/zinc/13/52/76/170135276.db2.gz PVGAAHIWPVFYJG-OPTDIUSFSA-N 0 0 288.475 5.378 1 0 CKAFRN C[C@@]12C[C@]3(CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3CC1)[C@H]2CO ZINC000005734526 170135252 /nfs/dbraw/zinc/13/52/52/170135252.db2.gz NKSQOTCNKPLOFT-VRYCVARASA-N 0 0 290.491 5.028 1 0 CKAFRN CCCCS[C@@H]1CCSc2c3ccccc3ccc21 ZINC000005784178 170140131 /nfs/dbraw/zinc/14/01/31/170140131.db2.gz YKURUWBKTOPJDP-MRXNPFEDSA-N 0 0 288.481 5.910 1 0 CKAFRN CC[C@@H](C)C[C@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 ZINC000005883784 170150070 /nfs/dbraw/zinc/15/00/70/170150070.db2.gz HBTWRDZVMBFOOH-ZYCUTYBUSA-N 0 0 294.479 5.434 1 0 CKAFRN CC[C@H](C)C[C@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 ZINC000005883788 170150078 /nfs/dbraw/zinc/15/00/78/170150078.db2.gz HBTWRDZVMBFOOH-HMVYWYMHSA-N 0 0 294.479 5.434 1 0 CKAFRN Cc1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 ZINC000005930794 170157376 /nfs/dbraw/zinc/15/73/76/170157376.db2.gz WOHFBVHVHYSETO-UHFFFAOYSA-N 0 0 277.411 5.011 1 0 CKAFRN Cc1cc(C2CCC2)nc2c1cccc2C1CCC1 ZINC000005930802 170156924 /nfs/dbraw/zinc/15/69/24/170156924.db2.gz YUTLOFKNYFSWNW-UHFFFAOYSA-N 0 0 251.373 5.078 1 0 CKAFRN Cc1cc(C2CCCC2)nc2c1cccc2C1CCCC1 ZINC000005930803 170157004 /nfs/dbraw/zinc/15/70/04/170157004.db2.gz LVFXNIDNAPLSFY-UHFFFAOYSA-N 0 0 279.427 5.858 1 0 CKAFRN CSCCCS/C1=C/CCCCCCCCCC1 ZINC000005955427 170162231 /nfs/dbraw/zinc/16/22/31/170162231.db2.gz LBZHNGTYOBITGJ-FOWTUZBSSA-N 0 0 286.550 6.271 1 0 CKAFRN CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C ZINC000005963321 170163905 /nfs/dbraw/zinc/16/39/05/170163905.db2.gz PGAVPWXNOKXKIU-FXAWDEMLSA-N 0 0 284.443 5.626 1 0 CKAFRN CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2cc(O)c(C)cc21 ZINC000006020231 170169363 /nfs/dbraw/zinc/16/93/63/170169363.db2.gz HWRNTAPYVJUXEL-ZMSDIMECSA-N 0 0 286.459 6.064 1 0 CKAFRN C/C(c1c(C)[nH]c2ccccc21)=C1/c2ccccc2N=C1C ZINC000006232799 170184438 /nfs/dbraw/zinc/18/44/38/170184438.db2.gz KQWYQZCESKLBIO-NDENLUEZSA-N 0 0 286.378 5.513 1 0 CKAFRN CC(C)[C@H]1CC[C@H]2[C@]34C[C@H]3[C@](C)(O)CC[C@]4(C)CC[C@]12C ZINC000006486993 170205361 /nfs/dbraw/zinc/20/53/61/170205361.db2.gz LIXXTIXZQFXCDM-SCCUFHEXSA-N 0 0 290.491 5.026 1 0 biogenic,in-vitro CKAFRN Cc1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1 ZINC000007847056 170305116 /nfs/dbraw/zinc/30/51/16/170305116.db2.gz DGRCPTRBWPEWBF-UHFFFAOYSA-N 0 0 295.385 5.877 1 0 CKAFRN C/C1=C\C/C=C(\C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/1 ZINC000008436875 170336387 /nfs/dbraw/zinc/33/63/87/170336387.db2.gz DMHADBQKVWXPPM-QXIQWJTQSA-N 0 0 272.476 6.618 1 0 in-vitro CKAFRN C/C(=C\CO)CC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000008681420 170345194 /nfs/dbraw/zinc/34/51/94/170345194.db2.gz VNYGDSNUPVEJKI-LRSOOSPMSA-N 0 0 282.512 5.974 1 0 CKAFRN C/C(=C\CO)CC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000008681421 170345010 /nfs/dbraw/zinc/34/50/10/170345010.db2.gz VNYGDSNUPVEJKI-UUQGSQHFSA-N 0 0 282.512 5.974 1 0 CKAFRN C/C(=C\CO)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000008681422 170345183 /nfs/dbraw/zinc/34/51/83/170345183.db2.gz VNYGDSNUPVEJKI-AAUFVAEBSA-N 0 0 282.512 5.974 1 0 CKAFRN CCCCC/C=C\C/C=C\C/C=C\CCCCC(N)=O ZINC000008689951 170345854 /nfs/dbraw/zinc/34/58/54/170345854.db2.gz MCOSVAOSRSFRHL-QNEBEIHSSA-N 0 0 277.452 5.061 1 0 CKAFRN CC(C)(C)Nc1oc(-c2ccccc2)nc1-c1ccccc1 ZINC000008860587 170357877 /nfs/dbraw/zinc/35/78/77/170357877.db2.gz KPUXMAGHWCHWJO-UHFFFAOYSA-N 0 0 292.382 5.219 1 0 CKAFRN CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)C1=CC2 ZINC000013302021 290882104 /nfs/dbraw/zinc/88/21/04/290882104.db2.gz WCEJGDDNAALKSS-FQEVSTJZSA-N 0 0 284.443 5.466 1 0 biogenic,in-vitro CKAFRN CC(C)c1ccc2c(c1)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C ZINC000013302890 560213996 /nfs/dbraw/zinc/21/39/96/560213996.db2.gz JMYBTVXXLMTVKS-CMKODMSKSA-N 0 0 286.459 5.331 1 0 biogenic,in-vitro CKAFRN CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C ZINC000013302896 560213978 /nfs/dbraw/zinc/21/39/78/560213978.db2.gz ISHVJVXYPLFKAL-AZUAARDMSA-N 0 0 284.443 5.480 1 0 in-vitro CKAFRN CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C ZINC000013302897 290882101 /nfs/dbraw/zinc/88/21/01/290882101.db2.gz ISHVJVXYPLFKAL-UYAOXDASSA-N 0 0 284.443 5.480 1 0 biogenic,in-vitro CKAFRN C=Cc1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 ZINC000013378305 290881545 /nfs/dbraw/zinc/88/15/45/290881545.db2.gz KYRCGTTZJGLEPD-UHFFFAOYSA-N 0 0 256.389 5.053 1 0 biogenic,in-vitro CKAFRN C/C1=C/CC/C(C)=C\C[C@](O)(C(C)C)CC/C(C)=C\CC1 ZINC000013384886 170547423 /nfs/dbraw/zinc/54/74/23/170547423.db2.gz ZVWXZFYWLABNOW-OGLCFNMDSA-N 0 0 290.491 5.957 1 0 endogenous,in-man CKAFRN C/C1=C/CC/C(C)=C\C[C@@](O)(C(C)C)CC/C(C)=C\CC1 ZINC000013384887 571700258 /nfs/dbraw/zinc/70/02/58/571700258.db2.gz ZVWXZFYWLABNOW-JCFKDZSPSA-N 0 0 290.491 5.957 1 0 endogenous,in-man CKAFRN C=C/C(C)=C/C[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000013402217 290880515 /nfs/dbraw/zinc/88/05/15/290880515.db2.gz DFMJXLDPHLWJDW-KSPCMZMESA-N 0 0 288.475 5.278 1 0 biogenic,in-vitro CKAFRN C[C@H]1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1 ZINC000013439578 170550166 /nfs/dbraw/zinc/55/01/66/170550166.db2.gz APOKJMJRSRBMEF-NSHDSACASA-N 0 0 287.790 5.030 1 0 CKAFRN CC1(C)c2cc(-c3cccc(Cl)c3)ccc2NC1=S ZINC000013488891 581093670 /nfs/dbraw/zinc/09/36/70/581093670.db2.gz LNVKSWCRKBGSFN-UHFFFAOYSA-N 0 0 287.815 5.038 1 0 CKAFRN S=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2 ZINC000013488893 581101623 /nfs/dbraw/zinc/10/16/23/581101623.db2.gz NKQALBXOTQZTPF-UHFFFAOYSA-N 0 0 299.826 5.182 1 0 CKAFRN Cc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3 ZINC000013490443 170555817 /nfs/dbraw/zinc/55/58/17/170555817.db2.gz HMUFHZZKXUITHF-UHFFFAOYSA-N 0 0 291.394 5.162 1 0 CKAFRN CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO ZINC000013524709 560218611 /nfs/dbraw/zinc/21/86/11/560218611.db2.gz OJISWRZIEWCUBN-XBQSVVNOSA-N 0 0 290.491 6.124 1 0 in-vitro CKAFRN CCCC(=O)c1cc2c(c(C(C)(C)C)c1)SCC2(C)C ZINC000013779224 581097097 /nfs/dbraw/zinc/09/70/97/581097097.db2.gz BIRLOYXSRCPMQG-UHFFFAOYSA-N 0 0 290.472 5.350 1 0 CKAFRN Cc1cc(/C=C/c2cc(C(C)C)c(O)c(C(C)C)c2)on1 ZINC000013820009 170598503 /nfs/dbraw/zinc/59/85/03/170598503.db2.gz VCSUZVJDKYTYIN-VOTSOKGWSA-N 0 0 285.387 5.106 1 0 CKAFRN CC1=C(C)Cc2c(c(-c3ccccc3)[nH]c2-c2ccccc2)C1 ZINC000013835376 170602892 /nfs/dbraw/zinc/60/28/92/170602892.db2.gz GFJJQECNHHNDBI-UHFFFAOYSA-N 0 0 299.417 5.784 1 0 CKAFRN c1ccc(-c2[nH]c(-c3ccccc3)c3c2[C@H]2C=C[C@@H]3CC2)cc1 ZINC000013835391 581092398 /nfs/dbraw/zinc/09/23/98/581092398.db2.gz QYRYFRYBDCRFLV-IYBDPMFKSA-N 0 0 297.401 5.880 1 0 CKAFRN CC(C)C1=CC2=CC[C@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 ZINC000014410364 571705017 /nfs/dbraw/zinc/70/50/17/571705017.db2.gz GQRUHVMVWNKUFW-WCIQWLHISA-N 0 0 288.475 5.114 1 0 endogenous,in-man CKAFRN Cc1ccc(C(C)C)cc1O[C@]1(C(C)C)CC=C(C)CC1 ZINC000014588934 574413534 /nfs/dbraw/zinc/41/35/34/574413534.db2.gz FJIANVHLTBASMV-HXUWFJFHSA-N 0 0 286.459 6.022 1 0 endogenous,in-man CKAFRN Cc1ccc(C(C)C)cc1O[C@@]1(C(C)C)CC=C(C)CC1 ZINC000014588935 574413542 /nfs/dbraw/zinc/41/35/42/574413542.db2.gz FJIANVHLTBASMV-FQEVSTJZSA-N 0 0 286.459 6.022 1 0 endogenous,in-man CKAFRN CCOC(=O)CCCCCCCCCCCCCC(C)C ZINC000014592021 290883923 /nfs/dbraw/zinc/88/39/23/290883923.db2.gz XIGHSXXUOBTIJH-UHFFFAOYSA-N 0 0 298.511 6.277 1 0 biogenic,in-vitro CKAFRN CC(C)=C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO ZINC000014654448 170641575 /nfs/dbraw/zinc/64/15/75/170641575.db2.gz OTYIYOOKHMFXBC-UBZGHHIISA-N 0 0 288.475 5.900 1 0 biogenic,in-vitro CKAFRN C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000014880577 560227311 /nfs/dbraw/zinc/22/73/11/560227311.db2.gz HSOYJGBJQAKCNA-CAIKYXSQSA-N 0 0 274.492 7.152 1 0 in-vitro CKAFRN C=Cc1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2 ZINC000015120080 560228606 /nfs/dbraw/zinc/22/86/06/560228606.db2.gz IXCATFWRZYSQPS-UHFFFAOYSA-N 0 0 254.373 5.023 1 0 biogenic,in-vitro CKAFRN CC(C)=CCC/C(C)=C/Cc1c[nH]c2ccccc12 ZINC000015120587 290881625 /nfs/dbraw/zinc/88/16/25/290881625.db2.gz QFXTUJKVVMOJKG-RVDMUPIBSA-N 0 0 253.389 5.403 1 0 biogenic,in-vitro CKAFRN CSCCCS/C1=C\CCCCCCCCCC1 ZINC000017251086 170730996 /nfs/dbraw/zinc/73/09/96/170730996.db2.gz LBZHNGTYOBITGJ-VBKFSLOCSA-N 0 0 286.550 6.271 1 0 CKAFRN CC(C)(O)/C1=C/C=C\CCCCCCCCCC1 ZINC000017257180 170731280 /nfs/dbraw/zinc/73/12/80/170731280.db2.gz ZGSAVJYRIRRUMZ-OMGSKEOWSA-N 0 0 250.426 5.155 1 0 CKAFRN CC(C)(O)/C1=C\C=C\CCCCCCCCCC1 ZINC000017257184 170731592 /nfs/dbraw/zinc/73/15/92/170731592.db2.gz ZGSAVJYRIRRUMZ-QFWNJNRPSA-N 0 0 250.426 5.155 1 0 CKAFRN CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3 ZINC000024611223 581093203 /nfs/dbraw/zinc/09/32/03/581093203.db2.gz OAAQBXWWSDHOME-UHFFFAOYSA-N 0 0 297.348 5.143 1 0 CKAFRN CC1=CC(C)(C)Nc2ccc3c4ccccc4oc3c21 ZINC000024611272 581093118 /nfs/dbraw/zinc/09/31/18/581093118.db2.gz ODCOFTJGVUCRGA-UHFFFAOYSA-N 0 0 263.340 5.193 1 0 CKAFRN CCCCC[C@@H](O)c1cccc(/C=C\c2ccccc2)c1 ZINC000025987194 171469133 /nfs/dbraw/zinc/46/91/33/171469133.db2.gz SVDHVCQBIRLIRP-HMZRMUTASA-N 0 0 280.411 5.471 1 0 CKAFRN CCCCC[C@H](O)c1cccc(/C=C\c2ccccc2)c1 ZINC000025987204 171469343 /nfs/dbraw/zinc/46/93/43/171469343.db2.gz SVDHVCQBIRLIRP-KYFVDPIZSA-N 0 0 280.411 5.471 1 0 CKAFRN Cc1cc(C(C)(C)C)nc2c1cccc2C(C)(C)C ZINC000025996559 171469527 /nfs/dbraw/zinc/46/95/27/171469527.db2.gz PUQGJZICTDRVDJ-UHFFFAOYSA-N 0 0 255.405 5.138 1 0 CKAFRN O=Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 ZINC000026190027 171475703 /nfs/dbraw/zinc/47/57/03/171475703.db2.gz UFNDGXXGZFPSCP-UHFFFAOYSA-N 0 0 282.339 5.034 1 0 CKAFRN COc1cccc(-c2cccc(-c3cccc(OC)c3)c2)c1 ZINC000026259436 171476607 /nfs/dbraw/zinc/47/66/07/171476607.db2.gz KOXJYFZEQZIZCW-UHFFFAOYSA-N 0 0 290.362 5.038 1 0 CKAFRN CCC1=C(c2ccccc2)[C@H](CC)c2cc(O)ccc21 ZINC000026272044 171477724 /nfs/dbraw/zinc/47/77/24/171477724.db2.gz IEKXERVASNFXGE-MRXNPFEDSA-N 0 0 264.368 5.220 1 0 CKAFRN CC(=O)[C@@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C ZINC000026647037 171494685 /nfs/dbraw/zinc/49/46/85/171494685.db2.gz GSJFQHGYENAOBD-YQJTZVLFSA-N 0 0 286.459 5.609 1 0 CKAFRN Cc1ccccc1C1=C(c2ccccc2)Cc2cc(O)ccc21 ZINC000026650097 171494917 /nfs/dbraw/zinc/49/49/17/171494917.db2.gz RIZYGGODJOADPA-UHFFFAOYSA-N 0 0 298.385 5.216 1 0 CKAFRN Fc1ccc(-c2[nH]c3ccccc3c2-c2ccncc2)cc1 ZINC000026995204 171505482 /nfs/dbraw/zinc/50/54/82/171505482.db2.gz DSXMLEKHSDXUTG-UHFFFAOYSA-N 0 0 288.325 5.036 1 0 CKAFRN Cc1cc(/C=C\c2cc(C(C)C)c(O)c(C(C)(C)C)c2)on1 ZINC000027108201 171508103 /nfs/dbraw/zinc/50/81/03/171508103.db2.gz RFIJJDIBANGTNA-FPLPWBNLSA-N 0 0 299.414 5.280 1 0 CKAFRN Cc1cccc(C=C2c3ccccc3C(=O)c3ccccc32)c1 ZINC000027708917 171529831 /nfs/dbraw/zinc/52/98/31/171529831.db2.gz IFSYBFGSOUOQMI-UHFFFAOYSA-N 0 0 296.369 5.128 1 0 CKAFRN CCSC(=O)O[C@@H](C)CC/C=C(\C)CC/C=C(/C)CC ZINC000027741695 171531547 /nfs/dbraw/zinc/53/15/47/171531547.db2.gz MMMZETWGCORAJB-ICGRFBAZSA-N 0 0 298.492 6.128 1 0 CKAFRN CCSC(=O)O[C@H](C)CC/C=C(\C)CC/C=C(/C)CC ZINC000027741703 171531356 /nfs/dbraw/zinc/53/13/56/171531356.db2.gz MMMZETWGCORAJB-PGKFYGOBSA-N 0 0 298.492 6.128 1 0 CKAFRN CC(C)=CCC/C(C)=C/CC[C@@H](C)OC(=O)OCC(C)C ZINC000027744391 171531249 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/nfs/dbraw/zinc/54/80/28/171548028.db2.gz QBMGSMWMFSAZOI-SREVYHEPSA-N 0 0 283.374 5.502 1 0 CKAFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H](O)CCC[C@]12C ZINC000028366954 171557171 /nfs/dbraw/zinc/55/71/71/171557171.db2.gz KJWMQESDDWGHHO-HSFUPAIVSA-N 0 0 266.469 5.026 1 0 CKAFRN Cc1sc2cc(Nc3ccccc3F)c(C)cc2c1C ZINC000028384320 171557491 /nfs/dbraw/zinc/55/74/91/171557491.db2.gz JWUAUQVFEMERNQ-UHFFFAOYSA-N 0 0 285.387 5.709 1 0 CKAFRN COc1ccc(Nc2cc3sc(C)c(C)c3cc2C)cc1 ZINC000028392779 171557629 /nfs/dbraw/zinc/55/76/29/171557629.db2.gz VEWZEQUYNZFLCZ-UHFFFAOYSA-N 0 0 297.423 5.579 1 0 CKAFRN C[C@]12CCCC(C)(C)[C@@H]3[C@H]1CC[C@@H]3[C@@H]2[C@@H](O)c1ccccc1 ZINC000028645693 171568719 /nfs/dbraw/zinc/56/87/19/171568719.db2.gz FGZVLGOUUPQOAB-SIFVSHMBSA-N 0 0 298.470 5.209 1 0 CKAFRN O=Cc1c2ccccc2sc1-c1ccc(Cl)cc1 ZINC000028816736 171576037 /nfs/dbraw/zinc/57/60/37/171576037.db2.gz HIRIYMQFSWAGQA-UHFFFAOYSA-N 0 0 272.756 5.034 1 0 CKAFRN Fc1ccc(-c2ccc3c(cccc3-c3cccnc3)c2)cc1 ZINC000028979100 171582907 /nfs/dbraw/zinc/58/29/07/171582907.db2.gz JYCXADIGFWUVHR-UHFFFAOYSA-N 0 0 299.348 5.708 1 0 CKAFRN Fc1ccc(-c2ccc3c(cccc3-c3ccncc3)c2)cc1 ZINC000028979124 171582852 /nfs/dbraw/zinc/58/28/52/171582852.db2.gz FSPNLBVHLKAQRO-UHFFFAOYSA-N 0 0 299.348 5.708 1 0 CKAFRN CCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 ZINC000029124293 171586880 /nfs/dbraw/zinc/58/68/80/171586880.db2.gz WMICXNJEJDOUPN-SJLPKXTDSA-N 0 0 274.448 5.173 1 0 in-vivo CKAFRN CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 ZINC000029124295 171586848 /nfs/dbraw/zinc/58/68/48/171586848.db2.gz RGRMJFXCHLLHAS-IEBWSBKVSA-N 0 0 288.475 5.563 1 0 in-vivo CKAFRN Fc1cccc(Cl)c1-c1nc2cc3ccccc3cc2[nH]1 ZINC000029135805 171588223 /nfs/dbraw/zinc/58/82/23/171588223.db2.gz FMSZGUDMZNJEFP-UHFFFAOYSA-N 0 0 296.732 5.176 1 0 CKAFRN C[C@@]12CCc3occc3[C@@H]1CC[C@@]13CC[C@@H](C1)CC[C@@H]32 ZINC000029207509 171589326 /nfs/dbraw/zinc/58/93/26/171589326.db2.gz CYBIKYVNTBWGPE-PKEBMLEUSA-N 0 0 270.416 5.306 1 0 CKAFRN C[C@@]12CCc3occc3[C@H]1CC[C@@]13CC[C@@H](C1)CC[C@@H]32 ZINC000029207513 171589140 /nfs/dbraw/zinc/58/91/40/171589140.db2.gz CYBIKYVNTBWGPE-QWRYSRLRSA-N 0 0 270.416 5.306 1 0 CKAFRN CC[C@@H](C)OC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C ZINC000029317368 171593361 /nfs/dbraw/zinc/59/33/61/171593361.db2.gz BVNNIILRRQSIIG-YZTFJMAISA-N 0 0 294.479 5.683 1 0 CKAFRN CCCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 ZINC000029334377 171594242 /nfs/dbraw/zinc/59/42/42/171594242.db2.gz AVRQPOJOUJXBFO-VQTJNVASSA-N 0 0 298.426 5.565 1 0 CKAFRN CCCC/C(=C\c1cc(C)c(O)c(C)c1)c1ccc(F)cc1 ZINC000029548288 171602720 /nfs/dbraw/zinc/60/27/20/171602720.db2.gz LFTPAJJADMUWSI-QGOAFFKASA-N 0 0 298.401 5.879 1 0 CKAFRN Cc1cc(/C=C/c2csc3ccccc23)cc(C)c1O ZINC000029551090 581092940 /nfs/dbraw/zinc/09/29/40/581092940.db2.gz XMWYPAMSYUAYQL-BQYQJAHWSA-N 0 0 280.392 5.394 1 0 CKAFRN CC(C)[C@H]1CC[C@H]2[C@]34C[C@H]3[C@@](C)(O)CC[C@]4(C)CC[C@]12C ZINC000032296623 290882109 /nfs/dbraw/zinc/88/21/09/290882109.db2.gz LIXXTIXZQFXCDM-KSLKBLKXSA-N 0 0 290.491 5.026 1 0 biogenic,in-vitro CKAFRN C/C1=C\CC/C(C)=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC1 ZINC000033830950 290879979 /nfs/dbraw/zinc/87/99/79/290879979.db2.gz YAPXSYXFLHDPCK-PBHTYFKMSA-N 0 0 290.491 5.813 1 0 biogenic,in-vitro CKAFRN CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@H]1CC=C(C)CC1 ZINC000033831399 560088573 /nfs/dbraw/zinc/08/85/73/560088573.db2.gz YGPABMQZQTXEOE-ZVIVXHKUSA-N 0 0 290.491 5.957 1 0 biogenic,in-vitro CKAFRN CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H]1CC=C(C)CC1 ZINC000033831401 290881617 /nfs/dbraw/zinc/88/16/17/290881617.db2.gz YGPABMQZQTXEOE-RKBZZOKASA-N 0 0 290.491 5.957 1 0 biogenic,in-vitro CKAFRN C=C/C(C)=C/C[C@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C ZINC000033832218 290880516 /nfs/dbraw/zinc/88/05/16/290880516.db2.gz HVPMHEDWSXRPRS-CUKMTSPPSA-N 0 0 288.475 5.280 1 0 biogenic,in-vitro CKAFRN CCCC/C=C/CCCCCCCc1cc(O)cc(O)c1 ZINC000033832828 560088218 /nfs/dbraw/zinc/08/82/18/560088218.db2.gz ILUMNMFPGSFYMK-AATRIKPKSA-N 0 0 290.447 5.727 1 0 biogenic,in-vitro CKAFRN C/C=C(C)/C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000033832953 290879978 /nfs/dbraw/zinc/87/99/78/290879978.db2.gz FUOYNUQYIXMTMU-CXAPIYJPSA-N 0 0 290.491 5.502 1 0 biogenic,in-vitro CKAFRN C=C/C(C)=C/C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]12C ZINC000033939446 560087851 /nfs/dbraw/zinc/08/78/51/560087851.db2.gz ZAZVCYBIABTSJR-IJAKKBSMSA-N 0 0 290.491 5.502 1 0 biogenic CKAFRN C=C/C(C)=C/C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000033939447 290880511 /nfs/dbraw/zinc/88/05/11/290880511.db2.gz ZAZVCYBIABTSJR-ITALKTEQSA-N 0 0 290.491 5.502 1 0 biogenic CKAFRN C=C/C(C)=C/C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000033939448 560087813 /nfs/dbraw/zinc/08/78/13/560087813.db2.gz ZAZVCYBIABTSJR-FMIDRNAOSA-N 0 0 290.491 5.502 1 0 biogenic CKAFRN CC(C)c1csc(Nc2cccc3ccccc32)n1 ZINC000033967371 171828270 /nfs/dbraw/zinc/82/82/70/171828270.db2.gz UZYASSJTIRFKFN-UHFFFAOYSA-N 0 0 268.385 5.163 1 0 in-vivo CKAFRN CCCCc1ccc(Cc2nccc3ccccc32)cc1 ZINC000034018297 171829449 /nfs/dbraw/zinc/82/94/49/171829449.db2.gz WCAVKYHIWOXXMB-UHFFFAOYSA-N 0 0 275.395 5.168 1 0 in-vitro CKAFRN CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O ZINC000034383285 290882223 /nfs/dbraw/zinc/88/22/23/290882223.db2.gz ODCPNBCPLWJVQI-WKSOIMLMSA-N 0 0 290.491 5.170 1 0 biogenic,in-vitro CKAFRN Fc1ccc(Oc2c3ccccc3nc3c2CCCC3)cc1 ZINC000035015308 171931962 /nfs/dbraw/zinc/93/19/62/171931962.db2.gz LMQXZLPBIPRSNY-UHFFFAOYSA-N 0 0 293.341 5.045 1 0 CKAFRN CC(C)(C)Cc1csc(Nc2cccc3ccccc32)n1 ZINC000036159649 172479833 /nfs/dbraw/zinc/47/98/33/172479833.db2.gz RIPVNQXJGQJLHV-UHFFFAOYSA-N 0 0 296.439 5.629 1 0 in-vivo CKAFRN CN(C)c1ccc([C@H]2C=Cc3ccccc32)c2ccccc21 ZINC000038142980 174134370 /nfs/dbraw/zinc/13/43/70/174134370.db2.gz HMPVFPQEKVOMDZ-SFHVURJKSA-N 0 0 285.390 5.065 1 0 CKAFRN C[C@H]1CCC[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 ZINC000038295505 174138880 /nfs/dbraw/zinc/13/88/80/174138880.db2.gz HSUISQXHUBLXMD-KYOGTECMSA-N 0 0 286.459 5.154 1 0 CKAFRN CC1=CC[C@@]2(C)CC[C@@]3(C)[C@H](O)C=C(C(C)C)[C@H]3[C@@H]2CC1 ZINC000038439462 174141191 /nfs/dbraw/zinc/14/11/91/174141191.db2.gz PVJCGHFLWMLYSO-WPVAHCMFSA-N 0 0 288.475 5.112 1 0 CKAFRN CC1=CC[C@@]2(C)CC[C@@]3(C)[C@H](O)C=C(C(C)C)[C@H]3[C@H]2CC1 ZINC000038439463 174141500 /nfs/dbraw/zinc/14/15/00/174141500.db2.gz PVJCGHFLWMLYSO-SLHNCBLASA-N 0 0 288.475 5.112 1 0 CKAFRN c1c2ccccc2[nH]c1Sc1cccc2ccccc21 ZINC000038681218 174152474 /nfs/dbraw/zinc/15/24/74/174152474.db2.gz KNSHHOWMNQNHBW-UHFFFAOYSA-N 0 0 275.376 5.472 1 0 CKAFRN c1c2ccccc2[nH]c1Sc1ccc2ccccc2c1 ZINC000038816126 174156093 /nfs/dbraw/zinc/15/60/93/174156093.db2.gz MRLBMJHIYOFSIZ-UHFFFAOYSA-N 0 0 275.376 5.472 1 0 CKAFRN CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CC(=O)C[C@@]13C ZINC000038877974 290882650 /nfs/dbraw/zinc/88/26/50/290882650.db2.gz BCLFWSYURRBECE-NHQOTNMQSA-N 0 0 286.459 5.154 1 0 biogenic,in-vitro CKAFRN CC(C)=CCC[C@@H](C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O ZINC000038957309 174160776 /nfs/dbraw/zinc/16/07/76/174160776.db2.gz QHFVETGCBIHSLB-RBUQIHAASA-N 0 0 288.475 5.278 1 0 CKAFRN CCCC(=O)c1cc2c(c(C(C)(C)C)c1)OC[C@@]2(C)CC ZINC000038981488 174160965 /nfs/dbraw/zinc/16/09/65/174160965.db2.gz FKGNNHBTEOUUSB-LJQANCHMSA-N 0 0 288.431 5.027 1 0 CKAFRN CCCC(=O)c1cc2c(c(C(C)(C)C)c1)OC[C@]2(C)CC ZINC000038981489 174161296 /nfs/dbraw/zinc/16/12/96/174161296.db2.gz FKGNNHBTEOUUSB-IBGZPJMESA-N 0 0 288.431 5.027 1 0 CKAFRN c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1 ZINC000039207228 174165688 /nfs/dbraw/zinc/16/56/88/174165688.db2.gz AAWRJHGZUXIYDA-UHFFFAOYSA-N 0 0 283.374 5.509 1 0 CKAFRN c1cc(N2CCCC2)ccc1CC12CC3CC(CC(C3)C1)C2 ZINC000039239939 174166813 /nfs/dbraw/zinc/16/68/13/174166813.db2.gz SZWNHCKCHJAIFU-UHFFFAOYSA-N 0 0 295.470 5.046 1 0 CKAFRN CCCCCCc1cccc2c3ccccc3[nH]c21 ZINC000040379401 174250329 /nfs/dbraw/zinc/25/03/29/174250329.db2.gz ICZIGRGFOIYYPA-UHFFFAOYSA-N 0 0 251.373 5.444 1 0 CKAFRN COc1ccc(/C=C\c2cc3sccc3c(OC)c2)cc1 ZINC000040393843 174252665 /nfs/dbraw/zinc/25/26/65/174252665.db2.gz VRYYBTXEELSSGB-ARJAWSKDSA-N 0 0 296.391 5.089 1 0 CKAFRN Clc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 ZINC000040394866 174252877 /nfs/dbraw/zinc/25/28/77/174252877.db2.gz RZXQKMYCEYIFLL-UHFFFAOYSA-N 0 0 289.593 5.112 1 0 CKAFRN Cc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1 ZINC000040423550 174258251 /nfs/dbraw/zinc/25/82/51/174258251.db2.gz LELNOQBBNOVPJP-UHFFFAOYSA-N 0 0 285.799 5.439 1 0 in-vivo CKAFRN CCCC[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 ZINC000040428680 174258627 /nfs/dbraw/zinc/25/86/27/174258627.db2.gz LJLOALSYDDARJF-FQEVSTJZSA-N 0 0 290.410 5.330 1 0 in-vivo CKAFRN CCCC[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 ZINC000040428681 174259049 /nfs/dbraw/zinc/25/90/49/174259049.db2.gz LJLOALSYDDARJF-HXUWFJFHSA-N 0 0 290.410 5.330 1 0 in-vivo CKAFRN CC(C)c1csc(Cc2cccc3ccccc32)n1 ZINC000040563759 174336339 /nfs/dbraw/zinc/33/63/39/174336339.db2.gz SYYPOJIIWVCKIB-UHFFFAOYSA-N 0 0 267.397 5.011 1 0 CKAFRN c1ccc(-c2cc3ccccc3cc2-c2cccnc2)cc1 ZINC000040836525 174418688 /nfs/dbraw/zinc/41/86/88/174418688.db2.gz HQRBBJAQOBDPRL-UHFFFAOYSA-N 0 0 281.358 5.569 1 0 CKAFRN CC/C(=C\c1cc(O)cc(O)c1)c1ccc2ccccc2c1 ZINC000040891852 581095065 /nfs/dbraw/zinc/09/50/65/581095065.db2.gz FTUQENJZQBJPEU-OQLLNIDSSA-N 0 0 290.362 5.202 1 0 CKAFRN CC(C)=CCC/C(C)=C/C=C/C(=O)Nc1ccccc1C ZINC000040896419 174429139 /nfs/dbraw/zinc/42/91/39/174429139.db2.gz XMHMNLQQOHUYQI-BDHXRYBTSA-N 0 0 283.415 5.182 1 0 CKAFRN COc1cc(/C=C/c2ccc3ccccc3c2)cc(OC)c1 ZINC000040915093 174433555 /nfs/dbraw/zinc/43/35/55/174433555.db2.gz BEWBEVSAYPCXOM-BQYQJAHWSA-N 0 0 290.362 5.027 1 0 CKAFRN CC1(C)C=Cc2c3cc(-c4ccccc4)oc3ccc2O1 ZINC000040972481 174443411 /nfs/dbraw/zinc/44/34/11/174443411.db2.gz YAQLRYNIETVJGQ-UHFFFAOYSA-N 0 0 276.335 5.284 1 0 CKAFRN Clc1ccc([C@H]2Cc3[nH]c4ccccc4c3S2)cc1 ZINC000042923107 174917392 /nfs/dbraw/zinc/91/73/92/174917392.db2.gz ARJJTXGHDWMNGJ-OAHLLOKOSA-N 0 0 285.799 5.211 1 0 CKAFRN Cc1ccc([C@H]2Cc3[nH]c4ccc(F)cc4c3S2)cc1 ZINC000043017644 174943682 /nfs/dbraw/zinc/94/36/82/174943682.db2.gz BDZMTVKRGBHHMF-MRXNPFEDSA-N 0 0 283.371 5.005 1 0 CKAFRN Clc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1 ZINC000043024200 174945321 /nfs/dbraw/zinc/94/53/21/174945321.db2.gz BUXDAXFHVZRRDL-UHFFFAOYSA-N 0 0 294.785 5.019 1 0 CKAFRN Cc1c2ccoc2cc2c1C=C[C@H]1C(C)(C)CCC[C@]21C ZINC000043072099 174961870 /nfs/dbraw/zinc/96/18/70/174961870.db2.gz OLPVLGPCVTYBMB-AZUAARDMSA-N 0 0 280.411 5.852 1 0 CKAFRN Clc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1 ZINC000043077308 174962125 /nfs/dbraw/zinc/96/21/25/174962125.db2.gz QPWNIAXMYOKZIL-UHFFFAOYSA-N 0 0 294.785 5.019 1 0 CKAFRN CCCc1ccc(OC)c(-c2ccc(OC)c(CCC)c2)c1 ZINC000043078155 174962321 /nfs/dbraw/zinc/96/23/21/174962321.db2.gz GLDMMYBVNSMLGE-UHFFFAOYSA-N 0 0 298.426 5.276 1 0 in-vivo CKAFRN C/C=C/C1=C(c2ccc(Cl)c(Cl)c2)CCCC1 ZINC000043569614 175068139 /nfs/dbraw/zinc/06/81/39/175068139.db2.gz PLVZUCHZVZCSGX-GORDUTHDSA-N 0 0 267.199 5.897 1 0 CKAFRN C1=C(c2ccccc2)C2(Cc3ccccc3C2)c2ccccc21 ZINC000043919829 175125595 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/nfs/dbraw/zinc/37/53/35/175375335.db2.gz KHVIFDJIBBQWPA-UHFFFAOYSA-N 0 0 282.408 5.991 1 0 CKAFRN Cc1ccc(-c2cccc(-c3cccc(O)c3)c2)s1 ZINC000048939577 525757447 /nfs/dbraw/zinc/75/74/47/525757447.db2.gz RHBXCJXQRKGGQZ-UHFFFAOYSA-N 0 0 266.365 5.096 1 0 CKAFRN Cc1ccc(C)c([C@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)c1 ZINC000049049920 524213371 /nfs/dbraw/zinc/21/33/71/524213371.db2.gz XGDNJQKZPTUAIN-LLUINOQJSA-N 0 0 298.470 5.450 1 0 CKAFRN CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000049052497 521958196 /nfs/dbraw/zinc/95/81/96/521958196.db2.gz LEWJAHURGICVRE-AISVETHESA-N 0 0 278.524 6.691 1 0 in-vitro CKAFRN C=Cc1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2 ZINC000049110307 519305267 /nfs/dbraw/zinc/30/52/67/519305267.db2.gz UHLTXTNFFWSHOH-NZGUISNBSA-N 0 0 296.454 5.584 1 0 CKAFRN Cc1c2cc(Cl)ccc2sc1-c1c[nH]c2ncccc12 ZINC000049110567 525953211 /nfs/dbraw/zinc/95/32/11/525953211.db2.gz MDSBDNVNZGUQEI-UHFFFAOYSA-N 0 0 298.798 5.406 1 0 CKAFRN Oc1cccc(-c2cccc(-c3ccc(Cl)s3)c2)c1 ZINC000049113131 526357283 /nfs/dbraw/zinc/35/72/83/526357283.db2.gz IBTNRYGKAUWUJS-UHFFFAOYSA-N 0 0 286.783 5.441 1 0 in-vivo CKAFRN C(=C/c1ccccn1)\c1ccc(-c2cccs2)s1 ZINC000049583045 518372126 /nfs/dbraw/zinc/37/21/26/518372126.db2.gz SKFGEXIPVROLLW-VOTSOKGWSA-N 0 0 269.394 5.042 1 0 CKAFRN CC1=C(CC[C@H](C)CCO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000053293849 520840161 /nfs/dbraw/zinc/84/01/61/520840161.db2.gz XKPWXFGNKDNUCP-ZAAXVRCTSA-N 0 0 292.507 5.728 1 0 CKAFRN C/C1=C\CC/C(C)=C\C=C(/C(C)C)CC/C(C)=C\CC1 ZINC000059586930 290879985 /nfs/dbraw/zinc/87/99/85/290879985.db2.gz UJUWZMUCEGGBOH-UOKQFZNZSA-N 0 0 272.476 6.762 1 0 biogenic,in-vitro CKAFRN C[C@@]12C=C[C@]3(C1)CC[C@@H]1C(C)(C)CCC[C@@]1(C)[C@@H]3CC2 ZINC000059779122 560082157 /nfs/dbraw/zinc/08/21/57/560082157.db2.gz GXMKKDDGINQVBE-LHDHZVESSA-N 0 0 272.476 5.975 1 0 biogenic CKAFRN c1ccc(N2CCCC2)c(CC23CC4CC(CC(C4)C2)C3)c1 ZINC000060043708 526479612 /nfs/dbraw/zinc/47/96/12/526479612.db2.gz VQCFDKGVPHNASN-UHFFFAOYSA-N 0 0 295.470 5.046 1 0 CKAFRN Cc1ccc([C@@H](C)c2nc3ccccc3s2)c(C)c1 ZINC000064549536 525753800 /nfs/dbraw/zinc/75/38/00/525753800.db2.gz KDVGSNNINKOFHY-CYBMUJFWSA-N 0 0 267.397 5.065 1 0 CKAFRN Cc1ccc([C@H](C)c2nc3ccccc3s2)c(C)c1 ZINC000064549537 525949912 /nfs/dbraw/zinc/94/99/12/525949912.db2.gz KDVGSNNINKOFHY-ZDUSSCGKSA-N 0 0 267.397 5.065 1 0 CKAFRN CCCCCc1ccc(-c2cc(C)c3ccccc3n2)cc1 ZINC000064560461 520320966 /nfs/dbraw/zinc/32/09/66/520320966.db2.gz HNHRFUXFTPTRLC-UHFFFAOYSA-N 0 0 289.422 5.943 1 0 CKAFRN Clc1ccc(/C=C/C=C/C2=Cc3ccccc3OC2)cc1 ZINC000064564434 526938786 /nfs/dbraw/zinc/93/87/86/526938786.db2.gz LDJXVYIJDKGYEG-IJIVKGSJSA-N 0 0 294.781 5.385 1 0 CKAFRN C[C@H]1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000064624209 560078539 /nfs/dbraw/zinc/07/85/39/560078539.db2.gz IVZWRQBQDVHDNG-KUIXFMFUSA-N 0 0 274.492 6.055 1 0 biogenic,in-vitro CKAFRN Cc1ccccc1NCc1cc2cccc(C)c2nc1Cl ZINC000066077534 525273071 /nfs/dbraw/zinc/27/30/71/525273071.db2.gz CBOSMDBYXYCFNI-UHFFFAOYSA-N 0 0 296.801 5.117 1 0 CKAFRN Cc1ccc(NCc2cc3cccc(C)c3nc2Cl)cc1 ZINC000066079760 525283567 /nfs/dbraw/zinc/28/35/67/525283567.db2.gz FFCIHZXTBGOBQO-UHFFFAOYSA-N 0 0 296.801 5.117 1 0 CKAFRN CCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000066262384 521212744 /nfs/dbraw/zinc/21/27/44/521212744.db2.gz JKVACNKTSRKZPZ-FYIGHOIKSA-N 0 0 298.470 5.665 1 0 CKAFRN C=C/C(C)=C\C[C@H]1[C@H](C)CC[C@H]2C(C)(C)C(=O)CC[C@@]21C ZINC000069481886 290880560 /nfs/dbraw/zinc/88/05/60/290880560.db2.gz OGOIRUGRZGESLI-PCGOJTSUSA-N 0 0 288.475 5.567 1 0 biogenic,in-vitro CKAFRN C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000069482188 290880016 /nfs/dbraw/zinc/88/00/16/290880016.db2.gz NWHCIOBHIJTONU-RSBJXSAISA-N 0 0 274.492 6.532 1 0 biogenic,in-vitro CKAFRN C/C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000069482190 290879982 /nfs/dbraw/zinc/87/99/82/290879982.db2.gz NWHCIOBHIJTONU-BBYQRLDHSA-N 0 0 274.492 6.532 1 0 biogenic,in-vitro CKAFRN CC1=CCC[C@H]2[C@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C ZINC000069482211 290882658 /nfs/dbraw/zinc/88/26/58/290882658.db2.gz IVBOCAVCEPSFAH-RSPOEFSDSA-N 0 0 286.459 6.011 1 0 biogenic,in-vitro CKAFRN C/C1=C\CC/C(C)=C/C[C@H](C(C)C)CC/C(C)=C/CC1 ZINC000070454026 290879980 /nfs/dbraw/zinc/87/99/80/290879980.db2.gz OKMQTAYLLFRHKE-KPGNMOGWSA-N 0 0 274.492 6.842 1 0 biogenic,in-vitro CKAFRN C/C1=C\CC/C(C)=C\C[C@](C)(O)/C=C/[C@H](C(C)C)CC1 ZINC000070454490 290879984 /nfs/dbraw/zinc/87/99/84/290879984.db2.gz NRFCIVIXNGDQTL-ITLYIQLWSA-N 0 0 276.464 5.423 1 0 biogenic,in-vitro CKAFRN CCCCCCC1=C(c2ccccc2)[C@]2(OC)CCC[C@@H]2C1 ZINC000071329078 176123958 /nfs/dbraw/zinc/12/39/58/176123958.db2.gz ZLXMSJOCGGLRJY-CTNGQTDRSA-N 0 0 298.470 6.000 1 0 CKAFRN Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 ZINC000072105130 176316639 /nfs/dbraw/zinc/31/66/39/176316639.db2.gz YRNZWFASQIWELG-ZWKOTPCHSA-N 0 0 289.378 5.060 1 0 CKAFRN Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2O1 ZINC000072105131 176316579 /nfs/dbraw/zinc/31/65/79/176316579.db2.gz YRNZWFASQIWELG-MSOLQXFVSA-N 0 0 289.378 5.060 1 0 CKAFRN Fc1ccc2c(/C=C/c3cccc(Cl)c3)c[nH]c2c1 ZINC000072105940 176316640 /nfs/dbraw/zinc/31/66/40/176316640.db2.gz QVLSHKFUFJNOKF-SNAWJCMRSA-N 0 0 271.722 5.131 1 0 CKAFRN C(=C/c1cccnc1)\c1c2ccccc2[nH]c1-c1ccccc1 ZINC000072106825 176316298 /nfs/dbraw/zinc/31/62/98/176316298.db2.gz QQFUJONMTMKUGD-OUKQBFOZSA-N 0 0 296.373 5.400 1 0 CKAFRN Fc1ccc2c(/C=C/c3ccc4ccccc4c3)c[nH]c2c1 ZINC000072107122 176316200 /nfs/dbraw/zinc/31/62/00/176316200.db2.gz IAWAJWAVYAYJPH-SOFGYWHQSA-N 0 0 287.337 5.631 1 0 CKAFRN c1ccc(CSc2ccc(-c3ccccn3)cc2)cc1 ZINC000072122642 176320041 /nfs/dbraw/zinc/32/00/41/176320041.db2.gz XRUCKLXFALUFLY-UHFFFAOYSA-N 0 0 277.392 5.041 1 0 CKAFRN Cn1ccc2c1c1c(cc2-c2ccccc2F)[C@H]2CC[C@@H]1C2 ZINC000072134127 176321890 /nfs/dbraw/zinc/32/18/90/176321890.db2.gz WLHGXQAUHKGIAN-QWHCGFSZSA-N 0 0 291.369 5.349 1 0 CKAFRN Cn1ccc2c1c1c(cc2-c2ccccc2F)[C@@H]2CC[C@H]1C2 ZINC000072134128 176321632 /nfs/dbraw/zinc/32/16/32/176321632.db2.gz WLHGXQAUHKGIAN-OLZOCXBDSA-N 0 0 291.369 5.349 1 0 CKAFRN Cn1ccc2c1c1c(cc2-c2ccc(F)cc2)[C@H]2CC[C@@H]1C2 ZINC000072138594 176322697 /nfs/dbraw/zinc/32/26/97/176322697.db2.gz QFXAQZWMWLGSSL-UONOGXRCSA-N 0 0 291.369 5.349 1 0 CKAFRN Cn1ccc2c1c1c(cc2-c2ccc(F)cc2)[C@@H]2CC[C@H]1C2 ZINC000072138595 176322661 /nfs/dbraw/zinc/32/26/61/176322661.db2.gz QFXAQZWMWLGSSL-KGLIPLIRSA-N 0 0 291.369 5.349 1 0 CKAFRN Nc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072170635 176332944 /nfs/dbraw/zinc/33/29/44/176332944.db2.gz SASQTXXBOIPMOR-VMPITWQZSA-N 0 0 283.421 5.229 1 0 CKAFRN Cc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072171061 176333319 /nfs/dbraw/zinc/33/33/19/176333319.db2.gz RUAFGPTYAQIUFV-CMDGGOBGSA-N 0 0 282.433 5.955 1 0 CKAFRN COc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072173293 176333743 /nfs/dbraw/zinc/33/37/43/176333743.db2.gz QMAMVHUSIRHBBL-RMKNXTFCSA-N 0 0 298.432 5.656 1 0 CKAFRN Fc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072173482 176333600 /nfs/dbraw/zinc/33/36/00/176333600.db2.gz VGZCUDLYWTVZGL-VMPITWQZSA-N 0 0 286.396 5.786 1 0 CKAFRN C=CC1=CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000072175641 176334241 /nfs/dbraw/zinc/33/42/41/176334241.db2.gz JTTJUTOHDNXAIN-RSPOEFSDSA-N 0 0 274.492 6.388 1 0 CKAFRN CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C)cc21 ZINC000072178302 176334068 /nfs/dbraw/zinc/33/40/68/176334068.db2.gz WQVJUBFKFCDYDQ-BBWFWOEESA-N 0 0 286.459 6.064 1 0 CKAFRN CCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)ccn1 ZINC000072180454 176334825 /nfs/dbraw/zinc/33/48/25/176334825.db2.gz YFSRLIVDAWXGDM-UHFFFAOYSA-N 0 0 287.406 5.677 1 0 CKAFRN CCCCc1ccc(-c2nc(-c3ccccc3)co2)cc1 ZINC000072180654 176334734 /nfs/dbraw/zinc/33/47/34/176334734.db2.gz SUJQUKFHBCMKBJ-UHFFFAOYSA-N 0 0 277.367 5.351 1 0 CKAFRN CCCCc1ccc(-c2nc(-c3ccccc3)c(C)o2)cc1 ZINC000072183770 176335225 /nfs/dbraw/zinc/33/52/25/176335225.db2.gz INFTYAQHRGHAMT-UHFFFAOYSA-N 0 0 291.394 5.660 1 0 CKAFRN Cc1ccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)cc1 ZINC000073295308 176465525 /nfs/dbraw/zinc/46/55/25/176465525.db2.gz BDAIQJBPEMJZLQ-UHFFFAOYSA-N 0 0 296.454 5.575 1 0 CKAFRN CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2)c1CO ZINC000073315032 176466589 /nfs/dbraw/zinc/46/65/89/176466589.db2.gz ZMXWCYHNACLITP-UHFFFAOYSA-N 0 0 282.427 5.267 1 0 CKAFRN CC(C)c1ccc2c(c1)[C@@]1(C)CC[C@H](C)C(C)(C)[C@@H]1CC2 ZINC000073354627 176468630 /nfs/dbraw/zinc/46/86/30/176468630.db2.gz NDHKDVPCEWFXSW-PAXLWEDBSA-N 0 0 284.487 6.086 1 0 CKAFRN CC(C)=CCC/C(C)=C/CC/C=C(/C)CCC=C(C)C ZINC000082156465 571781224 /nfs/dbraw/zinc/78/12/24/571781224.db2.gz UXUPDBJCOQWXPC-LRVMPXQBSA-N 0 0 274.492 7.152 1 0 endogenous,in-man CKAFRN Cc1ccc(NCc2ccc3c(c2)C=CC(C)(C)O3)c(C)c1 ZINC000082157635 177925693 /nfs/dbraw/zinc/92/56/93/177925693.db2.gz MSDMWJXAZFIVSX-UHFFFAOYSA-N 0 0 293.410 5.100 1 0 CKAFRN CSc1ccc(/C=C/c2ccccc2Cl)cc1 ZINC000084706338 178917812 /nfs/dbraw/zinc/91/78/12/178917812.db2.gz SJHQDZJOSGZGGT-RMKNXTFCSA-N 0 0 260.789 5.232 1 0 CKAFRN C[C@H]1CC=C[C@](C)([C@H]2CCC[C@@H](Cc3cccc(O)c3)C2)C1 ZINC000085543644 290884306 /nfs/dbraw/zinc/88/43/06/290884306.db2.gz HNAGDJPHWBGALD-VKRLORBYSA-N 0 0 298.470 5.734 1 0 biogenic,in-vitro CKAFRN C[C@H]1CC=C[C@@]2(C)[C@H]1C=C[C@H]1CCC3(CCCC3)C[C@H]12 ZINC000085543655 290884284 /nfs/dbraw/zinc/88/42/84/290884284.db2.gz JBDDQHWTEYXZOU-FKSLSLAPSA-N 0 0 270.460 5.751 1 0 biogenic,in-vitro CKAFRN C[C@H]1CC=C[C@@]2(CCC[C@@H]3CCC4(CCCC4)C[C@@H]32)C1 ZINC000085543657 560070941 /nfs/dbraw/zinc/07/09/41/560070941.db2.gz ZCVDPHAWNHYDHU-HLNWXESRSA-N 0 0 272.476 6.120 1 0 biogenic,in-vitro CKAFRN CCCCC[C@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 ZINC000085547971 290883920 /nfs/dbraw/zinc/88/39/20/290883920.db2.gz RJAVBQKZWWOAOJ-ZWOKBUDYSA-N 0 0 286.459 5.989 1 0 biogenic,in-vitro CKAFRN CC(C)C[C@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 ZINC000085547977 290882105 /nfs/dbraw/zinc/88/21/05/290882105.db2.gz UXTQTJHZZTYWIW-WDYCEAGBSA-N 0 0 272.432 5.455 1 0 biogenic,in-vitro CKAFRN C[C@@H](c1ccc(C=O)cc1)[C@@H]1CCCC2(CCCC2)C1 ZINC000085548004 290884280 /nfs/dbraw/zinc/88/42/80/290884280.db2.gz BKAOJGZGQSAPBV-MAUKXSAKSA-N 0 0 270.416 5.353 1 0 biogenic,in-vitro CKAFRN COC[C@@]12CC3=C(C)CC[C@@]34[C@@H](CC1)CCCC[C@@]24C ZINC000085548324 290884309 /nfs/dbraw/zinc/88/43/09/290884309.db2.gz UOQKIYACEDVBAT-XGXHKWSGSA-N 0 0 274.448 5.110 1 0 biogenic,in-vitro CKAFRN CC1=C2C[C@@H]3CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C ZINC000085548341 560072116 /nfs/dbraw/zinc/07/21/16/560072116.db2.gz HQJZOEAAHKAPMG-ABSDTBQOSA-N 0 0 272.476 6.120 1 0 biogenic,in-vitro CKAFRN CC1=C2C[C@@H]3CC[C@@H](C4CCCC4)[C@@]2(CC1)C3(C)C ZINC000085548346 560072076 /nfs/dbraw/zinc/07/20/76/560072076.db2.gz DOXJOPGZLLLACH-TXPKVOOTSA-N 0 0 258.449 5.729 1 0 biogenic,in-vitro CKAFRN C[C@]1(O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 ZINC000085615625 571786228 /nfs/dbraw/zinc/78/62/28/571786228.db2.gz FZSRMADKTOBCNT-JFVPRCSHSA-N 0 0 290.491 5.170 1 0 endogenous,in-man CKAFRN CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C ZINC000085733894 290882654 /nfs/dbraw/zinc/88/26/54/290882654.db2.gz OQLQRDAXEXXZKZ-VDWQKOAOSA-N 0 0 272.476 5.975 1 0 biogenic,in-vitro CKAFRN C/C1=C/C=C(\C(C)C)CC/C(C)=C\CC/C(C)=C\CC1 ZINC000085884002 179195905 /nfs/dbraw/zinc/19/59/05/179195905.db2.gz UJUWZMUCEGGBOH-CXDHOTJMSA-N 0 0 272.476 6.762 1 0 endogenous,in-man CKAFRN CCc1c(C)ccc2c1CC[C@@H]1C(C)(C)CCC[C@]21C ZINC000085907607 560066430 /nfs/dbraw/zinc/06/64/30/560066430.db2.gz JAXBFJVZLAUHTD-UYAOXDASSA-N 0 0 270.460 5.588 1 0 biogenic,in-vitro CKAFRN C=C/C(C)=C\[C@@H](C=C(C)C)C/C=C\c1ccc(OC)cc1 ZINC000085954076 571792411 /nfs/dbraw/zinc/79/24/11/571792411.db2.gz FNNVIJKTAGXPFS-ZTINHSJPSA-N 0 0 282.427 5.813 1 0 endogenous,in-man CKAFRN C=C/C(C)=C\[C@H](C=C(C)C)C/C=C\c1ccc(OC)cc1 ZINC000085954079 571792396 /nfs/dbraw/zinc/79/23/96/571792396.db2.gz FNNVIJKTAGXPFS-WRCYPMINSA-N 0 0 282.427 5.813 1 0 endogenous,in-man CKAFRN C=C/C(C)=C\[C@@H](C/C=C\c1ccc(OC)cc1)[C@H]1OC1(C)C ZINC000085954084 571792338 /nfs/dbraw/zinc/79/23/38/571792338.db2.gz JVHUDTINIJAQHA-AEQUVAMSSA-N 0 0 298.426 5.024 1 0 endogenous,in-man CKAFRN C=C/C(C)=C\[C@H](C/C=C\c1ccc(OC)cc1)[C@H]1OC1(C)C ZINC000085954086 571792470 /nfs/dbraw/zinc/79/24/70/571792470.db2.gz JVHUDTINIJAQHA-FYOYIVNGSA-N 0 0 298.426 5.024 1 0 endogenous,in-man CKAFRN C=C/C(C)=C\[C@@H](C/C=C\c1ccc(OC)cc1)[C@@H]1OC1(C)C ZINC000085954092 571792502 /nfs/dbraw/zinc/79/25/02/571792502.db2.gz JVHUDTINIJAQHA-IWZQINLTSA-N 0 0 298.426 5.024 1 0 endogenous,in-man CKAFRN C=C/C(C)=C\[C@H](C/C=C\c1ccc(OC)cc1)[C@@H]1OC1(C)C ZINC000085954093 571792401 /nfs/dbraw/zinc/79/24/01/571792401.db2.gz JVHUDTINIJAQHA-RLMGUOPWSA-N 0 0 298.426 5.024 1 0 endogenous,in-man CKAFRN CC(C)=CCC[C@H](C)C1=CC[C@@H](C)[C@@]12CC=C(C)CC2 ZINC000085983221 290881632 /nfs/dbraw/zinc/88/16/32/290881632.db2.gz XCPPMEUAGDXAIU-NSHGMRRFSA-N 0 0 272.476 6.452 1 0 biogenic,in-vitro CKAFRN CC(C)c1ccc2c(ccc3c2CCCC3(C)C)c1 ZINC000086047404 179223902 /nfs/dbraw/zinc/22/39/02/179223902.db2.gz XZDCNNOTTUOTGE-UHFFFAOYSA-N 0 0 252.401 5.577 1 0 CKAFRN CC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000095486086 560061747 /nfs/dbraw/zinc/06/17/47/560061747.db2.gz FZCOEOXNFITFBE-PTMJIXQCSA-N 0 0 294.567 7.782 1 0 biogenic,in-vitro CKAFRN C/C(=C\CO)CCCCCCC[C@@H](C)CCCC(C)C ZINC000095486311 290879977 /nfs/dbraw/zinc/87/99/77/290879977.db2.gz XROVRLWAYRSZRN-AQRXXJNJSA-N 0 0 282.512 6.118 1 0 biogenic,in-vitro CKAFRN CSc1ccc(Nc2ccc(F)c3ccccc23)cc1 ZINC000095554532 185008717 /nfs/dbraw/zinc/00/87/17/185008717.db2.gz ZASHCLGRYXQXQN-UHFFFAOYSA-N 0 0 283.371 5.444 1 0 CKAFRN COc1ccc(Sc2ccc(OC)c3ccccc23)cc1 ZINC000095556260 185008986 /nfs/dbraw/zinc/00/89/86/185008986.db2.gz RCDVPXFVOHNMJR-UHFFFAOYSA-N 0 0 296.391 5.008 1 0 CKAFRN Cc1c(Cl)cccc1-c1nc(-c2ccccc2)cs1 ZINC000095560601 185009346 /nfs/dbraw/zinc/00/93/46/185009346.db2.gz TXARWCLNEXNMCJ-UHFFFAOYSA-N 0 0 285.799 5.439 1 0 CKAFRN CCCCc1ccc(-c2nc(-c3ccccc3)cs2)cc1 ZINC000095562502 185009752 /nfs/dbraw/zinc/00/97/52/185009752.db2.gz WKUJPKKXQMSAOC-UHFFFAOYSA-N 0 0 293.435 5.820 1 0 CKAFRN CSc1ccc(-c2[nH]c(=S)[nH]c2-c2ccccc2)cc1 ZINC000095563084 185008824 /nfs/dbraw/zinc/00/88/24/185008824.db2.gz CZUBVXJOUNHCQK-UHFFFAOYSA-N 0 0 298.436 5.128 1 0 CKAFRN CC(C)=CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000095563347 185010702 /nfs/dbraw/zinc/01/07/02/185010702.db2.gz XUDJFZUQIVVQQQ-UHFFFAOYSA-N 0 0 274.448 5.496 1 0 CKAFRN CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(C)(C)CC2 ZINC000095563842 185010721 /nfs/dbraw/zinc/01/07/21/185010721.db2.gz HDRUVNBUBVWTSF-UHFFFAOYSA-N 0 0 274.448 5.385 1 0 CKAFRN Cc1ccc(Cl)cc1-c1nc(-c2ccccc2)cs1 ZINC000095564371 185010376 /nfs/dbraw/zinc/01/03/76/185010376.db2.gz RZPQOJDTKLWWLA-UHFFFAOYSA-N 0 0 285.799 5.439 1 0 CKAFRN Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2C1 ZINC000095570701 185009979 /nfs/dbraw/zinc/00/99/79/185009979.db2.gz ISRWIFCDUHHVOO-CABCVRRESA-N 0 0 287.406 5.518 1 0 CKAFRN Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2C1 ZINC000095570702 185010434 /nfs/dbraw/zinc/01/04/34/185010434.db2.gz ISRWIFCDUHHVOO-LSDHHAIUSA-N 0 0 287.406 5.518 1 0 CKAFRN CC(C)c1c(O)ccc2c1NC[C@H]1C(C)(C)CCC[C@]21C ZINC000095578924 185011146 /nfs/dbraw/zinc/01/11/46/185011146.db2.gz BATUPPOEAONEQB-HNAYVOBHSA-N 0 0 287.447 5.025 1 0 CKAFRN c1ccc(CCc2cccc(CCc3ccccc3)c2)cc1 ZINC000095582966 185012456 /nfs/dbraw/zinc/01/24/56/185012456.db2.gz VRQMVGOYGOIVDT-UHFFFAOYSA-N 0 0 286.418 5.257 1 0 CKAFRN Oc1ccc(/C(=C(\F)c2ccccc2)c2ccccc2)cc1 ZINC000095586672 185012155 /nfs/dbraw/zinc/01/21/55/185012155.db2.gz UNLCCRRVHPGILU-VXPUYCOJSA-N 0 0 290.337 5.278 1 0 CKAFRN Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2C)s1 ZINC000095586686 185012830 /nfs/dbraw/zinc/01/28/30/185012830.db2.gz YNNUHVCXPCSFPM-UHFFFAOYSA-N 0 0 296.391 5.110 1 0 in-vitro CKAFRN Cc1cc(-c2ccc(-c3ccc(O)c(C)c3)s2)ccc1O ZINC000095588765 185013023 /nfs/dbraw/zinc/01/30/23/185013023.db2.gz JOGUQMBYDASODI-UHFFFAOYSA-N 0 0 296.391 5.110 1 0 CKAFRN Cc1cc(C)c(Nc2cc(Cl)cc(Cl)c2)c(C)c1 ZINC000095593523 185014631 /nfs/dbraw/zinc/01/46/31/185014631.db2.gz USBLJXIMISZXSQ-UHFFFAOYSA-N 0 0 280.198 5.662 1 0 CKAFRN CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000095602464 185015360 /nfs/dbraw/zinc/01/53/60/185015360.db2.gz KVAHLBXCWSNAJN-UHFFFAOYSA-N 0 0 290.410 5.272 1 0 CKAFRN CCCCCCO[C@@H](CCCCC)OCCC(C)C ZINC000095618216 185016361 /nfs/dbraw/zinc/01/63/61/185016361.db2.gz BFNIPPNBSJGEQI-QGZVFWFLSA-N 0 0 272.473 5.552 1 0 endogenous,in-man CKAFRN CCCCCCO[C@H](CCCCC)OCCC(C)C ZINC000095618217 185016665 /nfs/dbraw/zinc/01/66/65/185016665.db2.gz BFNIPPNBSJGEQI-KRWDZBQOSA-N 0 0 272.473 5.552 1 0 endogenous,in-man CKAFRN CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4CO[C@@H](C1)[C@H]4C[C@H]32 ZINC000095909685 560059487 /nfs/dbraw/zinc/05/94/87/560059487.db2.gz CIZMZWFKVMNDBD-CRGXURCLSA-N 0 0 288.475 5.044 1 0 biogenic,in-vitro CKAFRN CC(C)=CCC/C(C)=C/CC[C@H](C)[C@@H]1CC=C(C)CC1 ZINC000095909699 560059489 /nfs/dbraw/zinc/05/94/89/560059489.db2.gz BLXKKGWYSZTJNO-ZVIVXHKUSA-N 0 0 274.492 6.842 1 0 biogenic,in-vitro CKAFRN CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](C)C(C)(C)[C@H]1C=C2 ZINC000095910371 290882102 /nfs/dbraw/zinc/88/21/02/290882102.db2.gz ZKCPEUHGNUEUIZ-UQIDSAAFSA-N 0 0 298.470 5.872 1 0 biogenic,in-vitro CKAFRN C[C@H]1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000095912626 290884276 /nfs/dbraw/zinc/88/42/76/290884276.db2.gz WLPSBNSWPFRIPG-LYYPEUCTSA-N 0 0 288.475 5.234 1 0 biogenic,in-vitro CKAFRN C=C/C(C)=C/C[C@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C ZINC000095912699 290880512 /nfs/dbraw/zinc/88/05/12/290880512.db2.gz AAWKCAAKYFTATH-YMTJZHBRSA-N 0 0 272.476 6.308 1 0 biogenic,in-vitro CKAFRN CC(C)=CCCC[C@H]1CC/C(C)=C/CCC2=C1C(=O)OC2 ZINC000095913844 560056268 /nfs/dbraw/zinc/05/62/68/560056268.db2.gz YSISNZLASMTUCN-AHQMPEJBSA-N 0 0 288.431 5.113 1 0 biogenic,in-vitro CKAFRN CC(C)c1cc2c(cc1O)C[C@@H]1CCCC(C)(C)[C@@H]1CC2 ZINC000095914434 290882108 /nfs/dbraw/zinc/88/21/08/290882108.db2.gz CTGBTJGCCXVGNP-MAUKXSAKSA-N 0 0 286.459 5.447 1 0 biogenic,in-vitro CKAFRN CC1=CC[C@@]2(O)C/C=C(/C)CC/C=C(/C)CC[C@H]1C2(C)C ZINC000095919353 290882656 /nfs/dbraw/zinc/88/26/56/290882656.db2.gz JHQQXWKEOHDOAU-IZTQPBOXSA-N 0 0 288.475 5.567 1 0 biogenic,in-vitro CKAFRN C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000096014928 574417160 /nfs/dbraw/zinc/41/71/60/574417160.db2.gz FZSRMADKTOBCNT-HFJXXIIPSA-N 0 0 290.491 5.170 1 0 endogenous,in-man CKAFRN Oc1ccc(/C(=C(/F)c2ccccc2)c2ccccc2)cc1 ZINC000096903419 185128037 /nfs/dbraw/zinc/12/80/37/185128037.db2.gz UNLCCRRVHPGILU-FMQUCBEESA-N 0 0 290.337 5.278 1 0 CKAFRN Clc1ccc2c(c1)Sc1cc3ccccc3nc1N2 ZINC000096905917 185127437 /nfs/dbraw/zinc/12/74/37/185127437.db2.gz XTUMBOZHRJBGQX-UHFFFAOYSA-N 0 0 284.771 5.096 1 0 CKAFRN CSc1ccc2c(c1)Sc1cc3ccccc3nc1N2 ZINC000096905920 185128745 /nfs/dbraw/zinc/12/87/45/185128745.db2.gz LSCYANUFIJKQJW-UHFFFAOYSA-N 0 0 296.420 5.165 1 0 CKAFRN Clc1ccc2c(c1)Nc1nc3ccccc3cc1S2 ZINC000096905922 185127532 /nfs/dbraw/zinc/12/75/32/185127532.db2.gz UIOZTUUCUQPPRC-UHFFFAOYSA-N 0 0 284.771 5.096 1 0 CKAFRN Clc1cccc2c1Sc1cc3ccccc3nc1N2 ZINC000096905925 185127756 /nfs/dbraw/zinc/12/77/56/185127756.db2.gz TWGJGCBAPJILCO-UHFFFAOYSA-N 0 0 284.771 5.096 1 0 CKAFRN CC(C)=C1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1 ZINC000096915201 185128863 /nfs/dbraw/zinc/12/88/63/185128863.db2.gz SHVZFTWRFOQOFU-GDVLXBNMSA-N 0 0 272.476 6.906 1 0 in-vitro CKAFRN O=C(c1c2ccccc2oc1-c1ccccc1)c1ccccc1 ZINC000096922065 185130775 /nfs/dbraw/zinc/13/07/75/185130775.db2.gz HPKDNOZZGVFHCO-UHFFFAOYSA-N 0 0 298.341 5.331 1 0 CKAFRN CC(C)[C@@H](C)c1cccc2c1NC=S2[C@@H](C)C(C)C ZINC000096922726 185131219 /nfs/dbraw/zinc/13/12/19/185131219.db2.gz DPWCMDPWRVBWAY-YCENCERGSA-N 0 0 277.477 5.304 1 0 CKAFRN CC(C)[C@H](C)c1cccc2c1=NCS=2[C@@H](C)C(C)C ZINC000096922727 185131083 /nfs/dbraw/zinc/13/10/83/185131083.db2.gz DPWCMDPWRVBWAY-QKBJIULESA-N 0 0 277.477 5.304 1 0 CKAFRN Cc1ccc(-c2cc3ccccc3c(=S)o2)cc1 ZINC000098083461 185684679 /nfs/dbraw/zinc/68/46/79/185684679.db2.gz GDIPVPSCFMPMAH-UHFFFAOYSA-N 0 0 252.338 5.138 1 0 CKAFRN C/C1=C\CC/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C ZINC000100067071 290879981 /nfs/dbraw/zinc/87/99/81/290879981.db2.gz ZJMVJDFTNPZVMB-UNUVTCOTSA-N 0 0 272.476 6.452 1 0 biogenic,in-vitro CKAFRN C/C1=C\C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)/C=C/1 ZINC000100083133 185704635 /nfs/dbraw/zinc/70/46/35/185704635.db2.gz DMHADBQKVWXPPM-JJDAXJIHSA-N 0 0 272.476 6.618 1 0 in-vitro CKAFRN C/C1=C\C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)\C=C/1 ZINC000100405087 560052575 /nfs/dbraw/zinc/05/25/75/560052575.db2.gz DMHADBQKVWXPPM-NRNRZRNLSA-N 0 0 272.476 6.618 1 0 biogenic,in-vitro CKAFRN CC1(C)CC(=O)C2Sc3ccc(Cl)cc3N=C2C1 ZINC000100640971 185721651 /nfs/dbraw/zinc/72/16/51/185721651.db2.gz QZIVKBVZTKZHCY-UHFFFAOYSA-N 0 0 279.792 5.108 1 0 CKAFRN C[C@@]1(O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 ZINC000100780627 571833709 /nfs/dbraw/zinc/83/37/09/571833709.db2.gz FZSRMADKTOBCNT-LOBZHTCKSA-N 0 0 290.491 5.170 1 0 endogenous,in-man CKAFRN C[C@H]1CC[C@]2(C)C=CCC[C@@H]2[C@@]1(C)CC(=O)c1ccoc1 ZINC000100797703 185725641 /nfs/dbraw/zinc/72/56/41/185725641.db2.gz JSZMMZPHZGDEKG-NXHXDLLISA-N 0 0 286.415 5.587 1 0 CKAFRN C[C@@H]1CC[C@@]2(C)C=CCC[C@@H]2[C@@]1(C)CC(=O)c1ccoc1 ZINC000100797704 185725828 /nfs/dbraw/zinc/72/58/28/185725828.db2.gz JSZMMZPHZGDEKG-HSJYRSDQSA-N 0 0 286.415 5.587 1 0 CKAFRN Fc1cc(-c2nc3ccccc3s2)c(F)c(Cl)c1F ZINC000103177300 185813759 /nfs/dbraw/zinc/81/37/59/185813759.db2.gz GKFLNODDNKUWND-UHFFFAOYSA-N 0 0 299.704 5.034 1 0 CKAFRN CCC(CC)Cc1ccc(OCCCOCC(C)C)cc1 ZINC000103196814 185816032 /nfs/dbraw/zinc/81/60/32/185816032.db2.gz QKKGIWCQYWBTKC-UHFFFAOYSA-N 0 0 292.463 5.107 1 0 CKAFRN CCCCCC=CC=Cc1[nH]c2ccccc2c(=O)c1C ZINC000103275199 185824004 /nfs/dbraw/zinc/82/40/04/185824004.db2.gz BRECBMAHKUUODI-NJHPPEEMSA-N 0 0 281.399 5.399 1 0 CKAFRN CSc1ccc(-c2cc(N)cc(-c3ccccc3)c2)cc1 ZINC000103285296 185826226 /nfs/dbraw/zinc/82/62/26/185826226.db2.gz RAEMECLWDFBNJA-UHFFFAOYSA-N 0 0 291.419 5.325 1 0 CKAFRN Clc1ccc(/C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000103290753 185825916 /nfs/dbraw/zinc/82/59/16/185825916.db2.gz GTOMVCOLARYJKL-DAFODLJHSA-N 0 0 283.585 5.817 1 0 CKAFRN Fc1ccc(/C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000103290755 185826158 /nfs/dbraw/zinc/82/61/58/185826158.db2.gz XGKSPLODOLQOAD-DAFODLJHSA-N 0 0 267.130 5.303 1 0 CKAFRN Clc1cccc(Nc2ccnc3[nH]c4ccccc4c32)c1 ZINC000103297552 185827495 /nfs/dbraw/zinc/82/74/95/185827495.db2.gz CEZMWLPQGCFDGW-UHFFFAOYSA-N 0 0 293.757 5.113 1 0 CKAFRN C/C1=C\C/C=C(\C)CC[C@H](C(C)C)CC/C(C)=C\CC1 ZINC000103578570 290879983 /nfs/dbraw/zinc/87/99/83/290879983.db2.gz YFJOCWGZGVNLDW-OYZADKOCSA-N 0 0 274.492 6.842 1 0 biogenic,in-vitro CKAFRN C/C1=C/C=C(/C(C)C)CC/C(C)=C\CC/C(C)=C\CC1 ZINC000108564098 186223195 /nfs/dbraw/zinc/22/31/95/186223195.db2.gz UJUWZMUCEGGBOH-IZWNUAGJSA-N 0 0 272.476 6.762 1 0 CKAFRN C/C1=C\C=C(\C(C)C)CC/C(C)=C\CC/C(C)=C\CC1 ZINC000108564104 186223691 /nfs/dbraw/zinc/22/36/91/186223691.db2.gz UJUWZMUCEGGBOH-ANGPYNCSSA-N 0 0 272.476 6.762 1 0 CKAFRN C/C1=C\CC/C(C)=C\C[C@@H](C(C)(C)O)CC/C(C)=C\CC1 ZINC000136663163 187883724 /nfs/dbraw/zinc/88/37/24/187883724.db2.gz ZJWQYSDAWSDJRA-KQDBNRBFSA-N 0 0 290.491 5.957 1 0 CKAFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](C)O ZINC000146417091 187912992 /nfs/dbraw/zinc/91/29/92/187912992.db2.gz KDDUWYKXAGXUSS-VYSKZKNXSA-N 0 0 296.520 5.520 1 0 CKAFRN CCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000149199381 187920442 /nfs/dbraw/zinc/92/04/42/187920442.db2.gz PUVDQJVRSQNDGW-OUBUNXTGSA-N 0 0 280.521 6.549 1 0 CKAFRN C/C1=C/C[C@]2(C)CCC(C(C)C)=C2CC/C(C)=C\[C@@H](O)C1 ZINC000169297054 188656384 /nfs/dbraw/zinc/65/63/84/188656384.db2.gz JMABOHOFIQCYCW-CLXGJFBMSA-N 0 0 288.475 5.567 1 0 CKAFRN C/C1=C\[C@@H](O)C/C(C)=C\C[C@]2(C)CCC(C(C)C)=C2CC1 ZINC000169297055 188656168 /nfs/dbraw/zinc/65/61/68/188656168.db2.gz JMABOHOFIQCYCW-SIAHRLPNSA-N 0 0 288.475 5.567 1 0 CKAFRN C=C(c1ccc(-c2ccccc2)s1)c1cccc(O)c1 ZINC000169328931 188658987 /nfs/dbraw/zinc/65/89/87/188658987.db2.gz MPEAYLZHVSKOTG-UHFFFAOYSA-N 0 0 278.376 5.182 1 0 CKAFRN C/C1=C\CC/C(C)=C\C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC1 ZINC000169340246 188659835 /nfs/dbraw/zinc/65/98/35/188659835.db2.gz OEBBSSBZPLXOHC-NOFMEFKMSA-N 0 0 290.491 5.647 1 0 CKAFRN C/C1=C/CC/C(C)=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 ZINC000169340269 188660019 /nfs/dbraw/zinc/66/00/19/188660019.db2.gz RVTWKSHZFSEJRD-HVMXQDFTSA-N 0 0 290.491 5.647 1 0 CKAFRN C/C1=C\CC[C@@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 ZINC000169340285 188660054 /nfs/dbraw/zinc/66/00/54/188660054.db2.gz DPKKEAURYKNYJG-PXBVZPMESA-N 0 0 290.491 5.502 1 0 CKAFRN Fc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1 ZINC000169350534 188660526 /nfs/dbraw/zinc/66/05/26/188660526.db2.gz FUIUHXFXQFTYFI-UHFFFAOYSA-N 0 0 289.309 5.301 1 0 CKAFRN C/C1=C\CC/C(C)=C\[C@@H](O)[C@H](C(C)C)CC/C(C)=C\CC1 ZINC000169363011 188660699 /nfs/dbraw/zinc/66/06/99/188660699.db2.gz HVZNIISBCURSMR-KRBMPELDSA-N 0 0 290.491 5.813 1 0 CKAFRN C/C1=C\CC/C(C)=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C\CC1 ZINC000169363013 188660879 /nfs/dbraw/zinc/66/08/79/188660879.db2.gz HVZNIISBCURSMR-TVVUMTGESA-N 0 0 290.491 5.813 1 0 CKAFRN CC(C)=C1[C@@H](O)C[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H]12 ZINC000169369541 188661436 /nfs/dbraw/zinc/66/14/36/188661436.db2.gz SUZJDBFYIMMCPP-SQJFUGCSSA-N 0 0 288.475 5.567 1 0 CKAFRN C/C1=C\C=C(/C(C)C)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1 ZINC000169370090 188661161 /nfs/dbraw/zinc/66/11/61/188661161.db2.gz YADVRLOQIWILGX-WBVXBWNYSA-N 0 0 288.475 5.733 1 0 CKAFRN C/C1=C\CC/C(C)=C/C[C@@H](C(C)(C)O)CC/C(C)=C\CC1 ZINC000169371119 188661324 /nfs/dbraw/zinc/66/13/24/188661324.db2.gz ZJWQYSDAWSDJRA-IUQKXJSMSA-N 0 0 290.491 5.957 1 0 CKAFRN C=C/C(C)=C/C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C ZINC000256310103 560041989 /nfs/dbraw/zinc/04/19/89/560041989.db2.gz ZAZVCYBIABTSJR-BDEILRBNSA-N 0 0 290.491 5.502 1 0 biogenic CKAFRN C[C@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000256415944 571858071 /nfs/dbraw/zinc/85/80/71/571858071.db2.gz FZSRMADKTOBCNT-QPIKJRODSA-N 0 0 290.491 5.170 1 0 endogenous,in-man CKAFRN Clc1pccc(-c2ccccc2)c1-c1ccccc1 ZINC000086864898 327159412 /nfs/dbraw/zinc/15/94/12/327159412.db2.gz UYOATLHPQGXOCP-UHFFFAOYSA-N 0 0 282.710 6.254 2 0 CKAFRN C=C/C(C)=C\C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000003978561 560192663 /nfs/dbraw/zinc/19/26/63/560192663.db2.gz ZAZVCYBIABTSJR-UUDHZKPJSA-N 0 0 290.491 5.502 3 0 in-vitro CKAFRN C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000003978631 560192758 /nfs/dbraw/zinc/19/27/58/560192758.db2.gz VNYGDSNUPVEJKI-IWBCJCCCSA-N 0 0 282.512 5.974 3 0 in-vitro CKAFRN CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1 ZINC000013497234 170556738 /nfs/dbraw/zinc/55/67/38/170556738.db2.gz KRFFJZRJIICYEP-UHFFFAOYSA-N 0 0 286.444 5.280 3 0 CKAFRN Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2CC(C)(C)C ZINC000061923571 525610400 /nfs/dbraw/zinc/61/04/00/525610400.db2.gz QHWFVWMXTLJFLQ-UHFFFAOYSA-N 0 0 296.389 5.037 3 0 CKAFRN Cc1ccc2nc(C3CCCCC3)c(CC(C)(C)C)n2c1 ZINC000072136816 176322235 /nfs/dbraw/zinc/32/22/35/176322235.db2.gz JUCWQXFASQUFNP-UHFFFAOYSA-N 0 0 284.447 5.279 3 0 CKAFRN CCCc1nc2c3ccccc3ccn2c1CC(C)(C)C ZINC000072136903 176322221 /nfs/dbraw/zinc/32/22/21/176322221.db2.gz USEOVTFYTZEPOQ-UHFFFAOYSA-N 0 0 280.415 5.029 3 0 CKAFRN Cc1ccc2nc(-c3ccco3)c(CC3CCCCC3)n2c1 ZINC000072137989 176322852 /nfs/dbraw/zinc/32/28/52/176322852.db2.gz YQZAVGDZLIENPX-UHFFFAOYSA-N 0 0 294.398 5.026 3 0 CKAFRN CCCCc1c(-c2ccccc2OC)ncn1C1CCCC1 ZINC000095565990 185009964 /nfs/dbraw/zinc/00/99/64/185009964.db2.gz LUVBRQFBFKKLLW-UHFFFAOYSA-N 0 0 298.430 5.016 3 0 CKAFRN