smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[Si](C)(C)[C@@H]1C=CCCC1 169827645 533590480 /nfs/dbraw/zinc/59/04/80/533590480.db2.gz FCACYTOEWPLUEG-SECBINFHSA-N 0 0 154.329 3.435 50 0 AGAARN C[Si](C)(C)[C@H]1C=CCCC1 169827642 533589249 /nfs/dbraw/zinc/58/92/49/533589249.db2.gz FCACYTOEWPLUEG-VIFPVBQESA-N 0 0 154.329 3.435 50 0 AGAARN Fc1cc(Cl)ccc1Cl 403163 534445391 /nfs/dbraw/zinc/44/53/91/534445391.db2.gz BJQTYCQGIXZSNM-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 in-vitro AGAARN CC(C)Sc1ccc(Cl)cn1 78431838 535118258 /nfs/dbraw/zinc/11/82/58/535118258.db2.gz YPZBEDBRCPUENS-UHFFFAOYSA-N 0 0 187.695 3.236 50 0 AGAARN CCCc1cc2ccccc2cc1O 33505950 537786304 /nfs/dbraw/zinc/78/63/04/537786304.db2.gz BFOZQFTXJVIQFU-UHFFFAOYSA-N 0 0 186.254 3.498 50 0 AGAARN CCC(C)(C)C1CCC(C)(O)CC1 37375606 537817434 /nfs/dbraw/zinc/81/74/34/537817434.db2.gz QSXHWXQRWUXNEC-UHFFFAOYSA-N 0 0 184.323 3.364 50 0 AGAARN Cc1ccc(F)c(-c2cccnc2)c1 47217185 537856858 /nfs/dbraw/zinc/85/68/58/537856858.db2.gz UKCLXIVQLCBUIJ-UHFFFAOYSA-N 0 0 187.217 3.196 50 0 AGAARN Cc1ccc(F)c(C(C)C)c1 75838807 537871187 /nfs/dbraw/zinc/87/11/87/537871187.db2.gz HVHNGBFVTVHMJQ-UHFFFAOYSA-N 0 0 152.212 3.258 50 0 AGAARN CC(C)c1cc(F)ccc1F 75838810 537871265 /nfs/dbraw/zinc/87/12/65/537871265.db2.gz MXPSJOUWGDSBPZ-UHFFFAOYSA-N 0 0 156.175 3.088 50 0 AGAARN Br/C=C/[C@@H]1CC=CCC1 685964130 537872708 /nfs/dbraw/zinc/87/27/08/537872708.db2.gz YYDBMROAFVNFBI-HYDMIIDASA-N 0 0 187.080 3.251 50 0 AGAARN Br/C=C/[C@H]1CC=CCC1 685964129 537874399 /nfs/dbraw/zinc/87/43/99/537874399.db2.gz YYDBMROAFVNFBI-CZEYKFRCSA-N 0 0 187.080 3.251 50 0 AGAARN CC(=O)C[C@H](C)Sc1ccccc1 82794012 537890347 /nfs/dbraw/zinc/89/03/47/537890347.db2.gz XULQFTYHJMHVAM-JTQLQIEISA-N 0 0 194.299 3.146 50 0 AGAARN CC(=O)C[C@@H](C)Sc1ccccc1 82794013 537890380 /nfs/dbraw/zinc/89/03/80/537890380.db2.gz XULQFTYHJMHVAM-SNVBAGLBSA-N 0 0 194.299 3.146 50 0 AGAARN Cc1sccc1-c1ccncc1F 725242426 537891314 /nfs/dbraw/zinc/89/13/14/537891314.db2.gz CSZOCBPOGVZQAQ-UHFFFAOYSA-N 0 0 193.246 3.258 50 0 AGAARN CC1(C)CCC=C(c2cn[nH]c2)C1 725246201 537896760 /nfs/dbraw/zinc/89/67/60/537896760.db2.gz RNBDSIOBTHBPDG-UHFFFAOYSA-N 0 0 176.263 3.003 50 0 AGAARN CC1(C)CCC=C(c2cncnc2)C1 725246291 537896819 /nfs/dbraw/zinc/89/68/19/537896819.db2.gz TZRPRIVFTWJDGE-UHFFFAOYSA-N 0 0 188.274 3.070 50 0 AGAARN Cn1cc(C2=CCCC(C)(C)C2)cn1 725244839 537896961 /nfs/dbraw/zinc/89/69/61/537896961.db2.gz AJHZFMFETKWVHN-UHFFFAOYSA-N 0 0 190.290 3.014 50 0 AGAARN CC1(C)CCC=C(c2c[nH]cn2)C1 725246405 537897811 /nfs/dbraw/zinc/89/78/11/537897811.db2.gz ZGSRKKHMOPHGAB-UHFFFAOYSA-N 0 0 176.263 3.003 50 0 AGAARN Cc1ccc(N)cc1-c1ccsc1 83446673 537899356 /nfs/dbraw/zinc/89/93/56/537899356.db2.gz MMVXLWTTYLAYCE-UHFFFAOYSA-N 0 0 189.283 3.306 50 0 AGAARN Oc1cccc(-c2ccsc2)c1F 725270375 537933763 /nfs/dbraw/zinc/93/37/63/537933763.db2.gz JLHZBIWRRSMICL-UHFFFAOYSA-N 0 0 194.230 3.260 50 0 AGAARN Fc1cc(Cl)ccc1C1CC1 113824456 537966491 /nfs/dbraw/zinc/96/64/91/537966491.db2.gz OCUKTLLIDULXCC-UHFFFAOYSA-N 0 0 170.614 3.357 50 0 AGAARN CC(C)(C)c1cc(F)ccc1F 114612232 537968751 /nfs/dbraw/zinc/96/87/51/537968751.db2.gz BBYQISMHWOLQGP-UHFFFAOYSA-N 0 0 170.202 3.262 50 0 AGAARN CCC(CC)c1cccc(O)c1 118776437 537974562 /nfs/dbraw/zinc/97/45/62/537974562.db2.gz AOVAMQQHKATWAG-UHFFFAOYSA-N 0 0 164.248 3.296 50 0 AGAARN Br/C=C/c1ccsc1 141358823 537996330 /nfs/dbraw/zinc/99/63/30/537996330.db2.gz XPRYGQJLVWEVSR-HNQUOIGGSA-N 0 0 189.077 3.114 50 0 AGAARN Cc1ccc(F)c(C2CC2)c1 147586392 538002655 /nfs/dbraw/zinc/00/26/55/538002655.db2.gz KZGXRQJVJQJQHW-UHFFFAOYSA-N 0 0 150.196 3.012 50 0 AGAARN CCc1cc(Br)ccc1C 197937943 538182146 /nfs/dbraw/zinc/18/21/46/538182146.db2.gz JMLZSHJHQWSWPS-UHFFFAOYSA-N 0 0 199.091 3.320 50 0 AGAARN Fc1ccc(C2CC2)cc1Cl 200322523 538184051 /nfs/dbraw/zinc/18/40/51/538184051.db2.gz PXXDWHIHQIIPCW-UHFFFAOYSA-N 0 0 170.614 3.357 50 0 AGAARN COC(=O)CC1CCC(C(C)C)CC1 201003327 541314697 /nfs/dbraw/zinc/31/46/97/541314697.db2.gz LYNPBUBFMGYUTC-UHFFFAOYSA-N 0 0 198.306 3.012 50 0 AGAARN CCCC1CCC(CC(=O)OC)CC1 202704492 541315175 /nfs/dbraw/zinc/31/51/75/541315175.db2.gz LJWPTOLSGRVJQE-UHFFFAOYSA-N 0 0 198.306 3.156 50 0 AGAARN c1ccc2c(c1)C1[C@H]3C[C@H]3C2[C@@H]2C[C@H]12 216402906 541317144 /nfs/dbraw/zinc/31/71/44/541317144.db2.gz VXBMGZFCYJQSED-UGEYFSKZSA-N 0 0 182.266 3.153 50 0 AGAARN CCC(CC)c1c(F)cncc1F 669380369 541348542 /nfs/dbraw/zinc/34/85/42/541348542.db2.gz LLMCPNKVXQTGPV-UHFFFAOYSA-N 0 0 185.217 3.263 50 0 AGAARN Fc1cncc(F)c1-c1ccsc1 669381097 541348620 /nfs/dbraw/zinc/34/86/20/541348620.db2.gz XYTRFOGESIHCRW-UHFFFAOYSA-N 0 0 197.209 3.088 50 0 AGAARN Fc1cncc(F)c1C1CCCC1 669380889 541349440 /nfs/dbraw/zinc/34/94/40/541349440.db2.gz RIMFMARDPVOWRS-UHFFFAOYSA-N 0 0 183.201 3.017 50 0 AGAARN Fc1c(Cl)cccc1C1CC1 669380878 541349545 /nfs/dbraw/zinc/34/95/45/541349545.db2.gz RGLGZUNUSHLHTL-UHFFFAOYSA-N 0 0 170.614 3.357 50 0 AGAARN Fc1cncc(F)c1C1CCCCC1 669380551 541350039 /nfs/dbraw/zinc/35/00/39/541350039.db2.gz MZKDRCNRSQWODK-UHFFFAOYSA-N 0 0 197.228 3.408 50 0 AGAARN Cc1ccc2c(ccc(=S)n2C)c1 179462 674076125 /nfs/dbraw/zinc/07/61/25/674076125.db2.gz AXROZUURLKMNJQ-UHFFFAOYSA-N 0 0 189.283 3.216 50 0 AGAARN CC(C)(C)c1c[nH]c2ccccc12 39213202 571910302 /nfs/dbraw/zinc/91/03/02/571910302.db2.gz XGXRTERXPBWVFW-UHFFFAOYSA-N 0 0 173.259 3.465 50 0 AGAARN C[C@H]1CC(C)(C)c2ccc(F)c(N)c21 642885647 757283066 /nfs/dbraw/zinc/28/30/66/757283066.db2.gz QOTDWFMDDNSHEJ-ZETCQYMHSA-N 0 0 193.265 3.193 50 0 AGAARN Cc1ccc2c(c1N)[C@@H](C)CC2(C)C 642885405 757285367 /nfs/dbraw/zinc/28/53/67/757285367.db2.gz IIEIGAAGDYRFBI-VIFPVBQESA-N 0 0 189.302 3.362 50 0 AGAARN C[C@@H]1CC(C)(C)c2ccc(F)c(N)c21 642885644 757285535 /nfs/dbraw/zinc/28/55/35/757285535.db2.gz QOTDWFMDDNSHEJ-SSDOTTSWSA-N 0 0 193.265 3.193 50 0 AGAARN Cc1ccc2c(c1N)[C@H](C)CC2(C)C 642885404 757288456 /nfs/dbraw/zinc/28/84/56/757288456.db2.gz IIEIGAAGDYRFBI-SECBINFHSA-N 0 0 189.302 3.362 50 0 AGAARN C[C@H](O)CC(C)(C)C1CCCCC1 82817029 573214451 /nfs/dbraw/zinc/21/44/51/573214451.db2.gz PEJSFAQUFGPFDG-JTQLQIEISA-N 0 0 184.323 3.364 50 0 AGAARN CCCCCC[C@@H]1CCCCC(=O)N1 113857926 571942867 /nfs/dbraw/zinc/94/28/67/571942867.db2.gz YLIIGKBLXUJUIG-LLVKDONJSA-N 0 0 197.322 3.016 50 0 AGAARN CC[C@@H](C)c1ccc(O)c(C(C)=O)c1 75580849 573635127 /nfs/dbraw/zinc/63/51/27/573635127.db2.gz PAHAZPFBJGYIHV-MRVPVSSYSA-N 0 0 192.258 3.108 50 0 AGAARN CN(C)c1ccc(Cl)c(Cl)c1 80340997 573893309 /nfs/dbraw/zinc/89/33/09/573893309.db2.gz IZBRSZXLFMQJOC-UHFFFAOYSA-N 0 0 190.073 3.059 50 0 AGAARN Cc1ccc(-c2cccc(C)n2)cc1 32222273 1169065613 /nfs/dbraw/zinc/06/56/13/1169065613.db2.gz ONCAASXRPFMIPS-UHFFFAOYSA-N 0 0 183.254 3.365 50 0 AGAARN CCCCC/C=C\C=C/C(=O)OCC 31308622 1169066450 /nfs/dbraw/zinc/06/64/50/1169066450.db2.gz OPCRGEVPIBLWAY-XESWYYRISA-N 0 0 196.290 3.242 50 0 AGAARN Cc1cc(N)ccc1Nc1ccccc1 36950153 1169074841 /nfs/dbraw/zinc/07/48/41/1169074841.db2.gz FQIPUVHCUMDPPW-UHFFFAOYSA-N 0 0 198.269 3.321 50 0 AGAARN C1=CC=C2C=CCC=CC(=C1)C2 101080804 1169135843 /nfs/dbraw/zinc/13/58/43/1169135843.db2.gz PJQWLKKPIOOZAD-UHFFFAOYSA-N 0 0 156.228 3.315 50 0 AGAARN CS[C@@H]1CC(=O)CCC12CCCC2 725363046 673940715 /nfs/dbraw/zinc/94/07/15/673940715.db2.gz WWCKUZNNUSTYQN-SNVBAGLBSA-N 0 0 198.331 3.031 50 0 AGAARN CCC(C)(C)Nc1ccc(F)cc1 526058850 673947310 /nfs/dbraw/zinc/94/73/10/673947310.db2.gz UHOQWJYERLMTLG-UHFFFAOYSA-N 0 0 181.254 3.426 50 0 AGAARN CS[C@H]1CC(=O)CCC12CCCC2 725363045 673977198 /nfs/dbraw/zinc/97/71/98/673977198.db2.gz WWCKUZNNUSTYQN-JTQLQIEISA-N 0 0 198.331 3.031 50 0 AGAARN CCCC(CCC)CC(=O)OCC 146088652 1169229303 /nfs/dbraw/zinc/22/93/03/1169229303.db2.gz QVNVKXONAXUALG-UHFFFAOYSA-N 0 0 186.295 3.156 50 0 AGAARN O=Cc1ccc(C2CC2)c(C2CC2)c1 756960406 674027309 /nfs/dbraw/zinc/02/73/09/674027309.db2.gz VDBYZVDIXXURTC-UHFFFAOYSA-N 0 0 186.254 3.254 50 0 AGAARN CCP(=O)(CC)c1cccc(C)c1 301407 674075886 /nfs/dbraw/zinc/07/58/86/674075886.db2.gz PIFZSNPCQATVGP-UHFFFAOYSA-N 0 0 196.230 3.023 50 0 AGAARN CCOc1cc(C)c(Cl)cc1C 261493558 1169456573 /nfs/dbraw/zinc/45/65/73/1169456573.db2.gz DNFOUPULSAKZKN-UHFFFAOYSA-N 0 0 184.666 3.356 50 0 AGAARN CCOc1cc(F)c(Cl)cc1F 261493524 1169456829 /nfs/dbraw/zinc/45/68/29/1169456829.db2.gz CUGWGPDRBHWIOS-UHFFFAOYSA-N 0 0 192.592 3.017 50 0 AGAARN CCOc1c(F)cc(Cl)cc1F 261493763 1169457114 /nfs/dbraw/zinc/45/71/14/1169457114.db2.gz IUUGTOLBJKBQFS-UHFFFAOYSA-N 0 0 192.592 3.017 50 0 AGAARN Cc1ccc(Cl)nc1C(F)(F)F 307546945 1169526825 /nfs/dbraw/zinc/52/68/25/1169526825.db2.gz MSDVAQLGNGUHSQ-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 AGAARN CC1(C)C2=CCCCC(=O)C[C@H]1CC2 308233558 1169547879 /nfs/dbraw/zinc/54/78/79/1169547879.db2.gz RKLAOPHXEBUYNH-LLVKDONJSA-N 0 0 192.302 3.492 50 0 AGAARN CC/C=C/CC[C@@H]1CCC(=O)C1 382594329 1169602338 /nfs/dbraw/zinc/60/23/38/1169602338.db2.gz GOJJUULPLKWFPP-HMDXOVGESA-N 0 0 166.264 3.102 50 0 AGAARN CC/C=C/CC[C@H]1CCC(=O)C1 382594324 1169603042 /nfs/dbraw/zinc/60/30/42/1169603042.db2.gz GOJJUULPLKWFPP-FSIBCCDJSA-N 0 0 166.264 3.102 50 0 AGAARN Br/C=C/Cc1ccccc1 59162151 566257386 /nfs/dbraw/zinc/25/73/86/566257386.db2.gz MWTWAEXAFOVSLO-XBXARRHUSA-N 0 0 197.075 3.138 50 0 AGAARN COC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 196362626 566274432 /nfs/dbraw/zinc/27/44/32/566274432.db2.gz LVSSYRUZFPSLMU-NXEZZACHSA-N 0 0 198.306 3.012 50 0 AGAARN COC(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 196362642 566274591 /nfs/dbraw/zinc/27/45/91/566274591.db2.gz LVSSYRUZFPSLMU-ZJUUUORDSA-N 0 0 198.306 3.012 50 0 AGAARN COC(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 196362651 566274685 /nfs/dbraw/zinc/27/46/85/566274685.db2.gz LVSSYRUZFPSLMU-UWVGGRQHSA-N 0 0 198.306 3.012 50 0 AGAARN Fc1ccc(Cl)cc1C1CC1 238636273 566282564 /nfs/dbraw/zinc/28/25/64/566282564.db2.gz MKGUADRKVKRVKM-UHFFFAOYSA-N 0 0 170.614 3.357 50 0 AGAARN CCCCCCc1ccc[nH]1 14439170 571755674 /nfs/dbraw/zinc/75/56/74/571755674.db2.gz RPVYMRBTVNNTGY-UHFFFAOYSA-N 0 0 151.253 3.138 50 0 AGAARN c1ccc2c(c1)ccc1cc[nH]c12 1564652 571775427 /nfs/dbraw/zinc/77/54/27/571775427.db2.gz HIYWOHBEPVGIQN-UHFFFAOYSA-N 0 0 167.211 3.321 50 0 AGAARN CC(=O)c1ccc(CC(C)C)s1 107129006 571804969 /nfs/dbraw/zinc/80/49/69/571804969.db2.gz OARPIKYRAJLSCE-UHFFFAOYSA-N 0 0 182.288 3.149 50 0 AGAARN CCc1cc(C(C)C)cc(O)c1C 5956189 571854325 /nfs/dbraw/zinc/85/43/25/571854325.db2.gz QTWMLLOLEYPWJU-UHFFFAOYSA-N 0 0 178.275 3.386 50 0 AGAARN CC(C)C[C@@H]1C[C@H](O)C[C@H](C(C)C)C1 2295861 571858748 /nfs/dbraw/zinc/85/87/48/571858748.db2.gz MCWJUBQOTUYWAC-XQQFMLRXSA-N 0 0 198.350 3.466 50 0 AGAARN Cc1c(N)cccc1-c1ccccc1 38973610 571865480 /nfs/dbraw/zinc/86/54/80/571865480.db2.gz WXVGZIZBMFJASZ-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 AGAARN CCCCCC[C@H]1CCCCC(=O)N1 113857927 571941588 /nfs/dbraw/zinc/94/15/88/571941588.db2.gz YLIIGKBLXUJUIG-NSHDSACASA-N 0 0 197.322 3.016 50 0 AGAARN CC(C)[C@H]1CNc2ccc(F)cc2C1 11987578 571957468 /nfs/dbraw/zinc/95/74/68/571957468.db2.gz YAJFIWYSZGCYGR-SNVBAGLBSA-N 0 0 193.265 3.066 50 0 AGAARN CC(C)[C@@H]1CNc2ccc(F)cc2C1 11987575 571958918 /nfs/dbraw/zinc/95/89/18/571958918.db2.gz YAJFIWYSZGCYGR-JTQLQIEISA-N 0 0 193.265 3.066 50 0 AGAARN CC(C)(C)c1cc(Cl)ccc1N 32139821 571967328 /nfs/dbraw/zinc/96/73/28/571967328.db2.gz STWRRIVJDPYRLH-UHFFFAOYSA-N 0 0 183.682 3.220 50 0 in-vitro AGAARN Cc1ccc2c(C)c(O)ccc2c1 33505974 572017621 /nfs/dbraw/zinc/01/76/21/572017621.db2.gz GGOOECAXBGGRCW-UHFFFAOYSA-N 0 0 172.227 3.162 50 0 AGAARN CCC/C=C/COC(=O)/C=C/CCC 33843276 572040687 /nfs/dbraw/zinc/04/06/87/572040687.db2.gz QZZVRWSUQQJJOS-FIFLTTCUSA-N 0 0 196.290 3.242 50 0 AGAARN Cc1ccccc1-c1ccccc1O 16947350 572085539 /nfs/dbraw/zinc/08/55/39/572085539.db2.gz APNFMEVVIUSJSX-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN CCC(CC)CC(C)C 60262591 572340266 /nfs/dbraw/zinc/34/02/66/572340266.db2.gz KYCZJIBOPKRSOV-UHFFFAOYSA-N 0 0 128.259 3.469 50 0 AGAARN OC1(c2cccc(Cl)c2)CCCC1 44568257 572450884 /nfs/dbraw/zinc/45/08/84/572450884.db2.gz QTXPZSRXADHECA-UHFFFAOYSA-N 0 0 196.677 3.102 50 0 AGAARN Cc1cc(N=O)c2ccccc2c1O 34142464 572476708 /nfs/dbraw/zinc/47/67/08/572476708.db2.gz YZSCTNNFEVNWDC-UHFFFAOYSA-N 0 0 187.198 3.252 50 0 AGAARN Cc1cc(-c2ccncc2)ccc1F 47217200 572595526 /nfs/dbraw/zinc/59/55/26/572595526.db2.gz NOIHHZDCKRZMOF-UHFFFAOYSA-N 0 0 187.217 3.196 50 0 AGAARN FC(F)c1ccccc1Cl 140701477 572604983 /nfs/dbraw/zinc/60/49/83/572604983.db2.gz DPMUMVWGXMWEHX-UHFFFAOYSA-N 0 0 162.566 3.278 50 0 AGAARN FC(F)(F)Cc1c[nH]c2ccccc12 196841259 572627118 /nfs/dbraw/zinc/62/71/18/572627118.db2.gz XQKATIRDGOPZAR-UHFFFAOYSA-N 0 0 199.175 3.273 50 0 AGAARN CC[C@@H](C)c1ccc(C=O)cc1 70187359 572655464 /nfs/dbraw/zinc/65/54/64/572655464.db2.gz IWOPTUDRCTVKBD-SECBINFHSA-N 0 0 162.232 3.013 50 0 AGAARN Fc1nc(Cl)cc2ccccc12 307559541 572731980 /nfs/dbraw/zinc/73/19/80/572731980.db2.gz OOXCVIHHHNGMBQ-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 AGAARN CC[C@@H]1C=CCCCCC(=O)C1 254770577 572744961 /nfs/dbraw/zinc/74/49/61/572744961.db2.gz GULVYBMJTZMMQY-SNVBAGLBSA-N 0 0 166.264 3.102 50 0 AGAARN CC[C@H]1C=CCCCCC(=O)C1 254770572 572745922 /nfs/dbraw/zinc/74/59/22/572745922.db2.gz GULVYBMJTZMMQY-JTQLQIEISA-N 0 0 166.264 3.102 50 0 AGAARN Cc1cc(C)c(-c2cn[nH]c2)c(C)c1 49806094 572809387 /nfs/dbraw/zinc/80/93/87/572809387.db2.gz MLQIGEQBIWVVHJ-UHFFFAOYSA-N 0 0 186.258 3.002 50 0 AGAARN O=Cc1cccc2[nH]c3ccccc3c12 118245418 572830884 /nfs/dbraw/zinc/83/08/84/572830884.db2.gz KYTUVEFFAHDGPZ-UHFFFAOYSA-N 0 0 195.221 3.134 50 0 AGAARN Cc1cc(C(C)C)cc(Cl)n1 83963338 572922108 /nfs/dbraw/zinc/92/21/08/572922108.db2.gz AWIUNHGSPIGOHC-UHFFFAOYSA-N 0 0 169.655 3.167 50 0 AGAARN CC[C@@H](C)Oc1cc(Cl)ccc1N 51609146 572973463 /nfs/dbraw/zinc/97/34/63/572973463.db2.gz XSCFLOFDSYWITQ-SSDOTTSWSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@@H](C)c1cc(C(C)=O)ccc1O 88120904 573067758 /nfs/dbraw/zinc/06/77/58/573067758.db2.gz KRZSZFDXHSBNGS-MRVPVSSYSA-N 0 0 192.258 3.108 50 0 AGAARN CC[C@H](C)c1cc(C(C)=O)ccc1O 88120905 573070344 /nfs/dbraw/zinc/07/03/44/573070344.db2.gz KRZSZFDXHSBNGS-QMMMGPOBSA-N 0 0 192.258 3.108 50 0 AGAARN CC(=O)c1cc(C)c(O)cc1C(C)C 88120922 573071178 /nfs/dbraw/zinc/07/11/78/573071178.db2.gz NDVCTWYFPKWUFW-UHFFFAOYSA-N 0 0 192.258 3.027 50 0 AGAARN CCCCC(F)(F)C(F)(F)F 88241156 573110281 /nfs/dbraw/zinc/11/02/81/573110281.db2.gz YVTUKCQAIFPUQE-UHFFFAOYSA-N 0 0 176.128 3.374 50 0 AGAARN O=C(CC1CC1)c1cccc(Cl)c1 82999645 573355963 /nfs/dbraw/zinc/35/59/63/573355963.db2.gz GRKABJVNDVNOFS-UHFFFAOYSA-N 0 0 194.661 3.323 50 0 AGAARN CC[C@H](C)c1ccc(O)c(C(C)=O)c1 75580851 573634288 /nfs/dbraw/zinc/63/42/88/573634288.db2.gz PAHAZPFBJGYIHV-QMMMGPOBSA-N 0 0 192.258 3.108 50 0 AGAARN CC1=C(Br)CCCC1 139396872 573684846 /nfs/dbraw/zinc/68/48/46/573684846.db2.gz LSRPYSHPZPISHF-UHFFFAOYSA-N 0 0 175.069 3.229 50 0 AGAARN Cc1csc2c(Cl)nccc12 80209877 573785932 /nfs/dbraw/zinc/78/59/32/573785932.db2.gz JLHSWJPUDDAHMN-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN CCCCCOC(=O)CCCCC 1677789 574411394 /nfs/dbraw/zinc/41/13/94/574411394.db2.gz WRFZKAGPPQGDDQ-UHFFFAOYSA-N 0 0 186.295 3.300 50 0 endogenous,in-man AGAARN CC(=O)OC(C)(C)[C@H]1CC=C(C)CC1 391936 574411021 /nfs/dbraw/zinc/41/10/21/574411021.db2.gz IGODOXYLBBXFDW-NSHDSACASA-N 0 0 196.290 3.075 50 0 endogenous,in-man AGAARN Oc1ccc(Nc2ccccc2)cc1 394998 574411029 /nfs/dbraw/zinc/41/10/29/574411029.db2.gz JTTMYKSFKOOQLP-UHFFFAOYSA-N 0 0 185.226 3.136 50 0 endogenous,in-man AGAARN CC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1 391935 574411033 /nfs/dbraw/zinc/41/10/33/574411033.db2.gz IGODOXYLBBXFDW-LLVKDONJSA-N 0 0 196.290 3.075 50 0 endogenous,in-man AGAARN CC(=O)c1ccc2ccccc2c1 967335 574411111 /nfs/dbraw/zinc/41/11/11/574411111.db2.gz XSAYZAUNJMRRIR-UHFFFAOYSA-N 0 0 170.211 3.042 50 0 endogenous,in-man AGAARN CC1=CCC(=C(C)C)CC1 968225 574411119 /nfs/dbraw/zinc/41/11/19/574411119.db2.gz MOYAFQVGZZPNRA-UHFFFAOYSA-N 0 0 136.238 3.453 50 0 endogenous,in-man AGAARN CC1=CC=C(C(C)C)CC1 967593 574411130 /nfs/dbraw/zinc/41/11/30/574411130.db2.gz YHQGMYUVUMAZJR-UHFFFAOYSA-N 0 0 136.238 3.309 50 0 endogenous,in-man AGAARN CCCCOCc1ccccc1 1586770 574411278 /nfs/dbraw/zinc/41/12/78/574411278.db2.gz MAYUYFCAPVDYBQ-UHFFFAOYSA-N 0 0 164.248 3.003 50 0 endogenous,in-man AGAARN CCCCSCCCC 1586752 574411283 /nfs/dbraw/zinc/41/12/83/574411283.db2.gz HTIRHQRTDBPHNZ-UHFFFAOYSA-N 0 0 146.299 3.320 50 0 endogenous,in-man AGAARN c1ccc(COCc2ccccc2)cc1 1687322 574411410 /nfs/dbraw/zinc/41/14/10/574411410.db2.gz MHDVGSVTJDSBDK-UHFFFAOYSA-N 0 0 198.265 3.403 50 0 endogenous,in-man AGAARN CC(=O)OCC[C@H](C)CCC=C(C)C 1680438 574411413 /nfs/dbraw/zinc/41/14/13/574411413.db2.gz JOZKFWLRHCDGJA-LLVKDONJSA-N 0 0 198.306 3.322 50 0 endogenous,in-man AGAARN CCCCCCC(=O)OCCCC 1848542 574411502 /nfs/dbraw/zinc/41/15/02/574411502.db2.gz YPQSPODHFDGVAC-UHFFFAOYSA-N 0 0 186.295 3.300 50 0 endogenous,in-man AGAARN CCCCCCOC(=O)CC(C)C 1850757 574411592 /nfs/dbraw/zinc/41/15/92/574411592.db2.gz RSDDTPVXLMVLQE-UHFFFAOYSA-N 0 0 186.295 3.156 50 0 endogenous,in-man AGAARN CCCCCCOC(=O)[C@@H](C)CC 2030900 574411694 /nfs/dbraw/zinc/41/16/94/574411694.db2.gz YUECNVSODFDKOQ-JTQLQIEISA-N 0 0 186.295 3.156 50 0 endogenous,in-man AGAARN CCCCCCOC(=O)[C@H](C)CC 2030901 574411704 /nfs/dbraw/zinc/41/17/04/574411704.db2.gz YUECNVSODFDKOQ-SNVBAGLBSA-N 0 0 186.295 3.156 50 0 endogenous,in-man AGAARN CCCCCC(=O)OCCC(C)C 2038799 574411745 /nfs/dbraw/zinc/41/17/45/574411745.db2.gz XVSZRAWFCDHCBP-UHFFFAOYSA-N 0 0 186.295 3.156 50 0 endogenous,in-man AGAARN CCCCC/C=C/CCC(=O)OCC 2040376 574411768 /nfs/dbraw/zinc/41/17/68/574411768.db2.gz AWNIQMQADACLCJ-CMDGGOBGSA-N 0 0 198.306 3.466 50 0 endogenous,in-man AGAARN CC(=O)OCC[C@@H](C)CCC=C(C)C 2040946 574411775 /nfs/dbraw/zinc/41/17/75/574411775.db2.gz JOZKFWLRHCDGJA-NSHDSACASA-N 0 0 198.306 3.322 50 0 endogenous,in-man AGAARN C[C@@H]1CCC[C@@]2(C)CCCC[C@]12O 3870303 574412090 /nfs/dbraw/zinc/41/20/90/574412090.db2.gz JLPUXFOGCDVKGO-UTUOFQBUSA-N 0 0 182.307 3.118 50 0 endogenous,in-man AGAARN C[C@@H]1CCC[C@]2(C)CCCC[C@]12O 3870305 574412114 /nfs/dbraw/zinc/41/21/14/574412114.db2.gz JLPUXFOGCDVKGO-WOPDTQHZSA-N 0 0 182.307 3.118 50 0 endogenous,in-man AGAARN CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4429364 574412272 /nfs/dbraw/zinc/41/22/72/574412272.db2.gz JDGJLPHFRJNJMN-OUAUKWLOSA-N 0 0 170.296 3.094 50 0 endogenous,in-man AGAARN CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 4521483 574412304 /nfs/dbraw/zinc/41/23/04/574412304.db2.gz XHXUANMFYXWVNG-WCQGTBRESA-N 0 0 198.306 3.010 50 0 endogenous,in-man AGAARN CC(=O)OC/C=C(/C)CCC=C(C)C 4528568 574412315 /nfs/dbraw/zinc/41/23/15/574412315.db2.gz HIGQPQRQIQDZMP-FLIBITNWSA-N 0 0 196.290 3.242 50 0 endogenous,in-man AGAARN CCCCC/C=C\C=C\C(=O)OCC 4642624 574412355 /nfs/dbraw/zinc/41/23/55/574412355.db2.gz OPCRGEVPIBLWAY-QNRZBPGKSA-N 0 0 196.290 3.242 50 0 endogenous,in-man AGAARN CO[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 4829973 574412386 /nfs/dbraw/zinc/41/23/86/574412386.db2.gz JDGJLPHFRJNJMN-GARJFASQSA-N 0 0 170.296 3.094 50 0 endogenous,in-man AGAARN CC1=CC[C@H](C(C)C)C=C1 8234325 574412847 /nfs/dbraw/zinc/41/28/47/574412847.db2.gz OGLDWXZKYODSOB-SNVBAGLBSA-N 0 0 136.238 3.165 50 0 endogenous,in-man AGAARN CC1=CC[C@@H](C(C)C)C=C1 8418983 574412850 /nfs/dbraw/zinc/41/28/50/574412850.db2.gz OGLDWXZKYODSOB-JTQLQIEISA-N 0 0 136.238 3.165 50 0 endogenous,in-man AGAARN CC/C=C\CCOC(=O)CCCCC 14438721 574413387 /nfs/dbraw/zinc/41/33/87/574413387.db2.gz RGACQXBDYBCJCY-ALCCZGGFSA-N 0 0 198.306 3.466 50 0 endogenous,in-man AGAARN CC/C=C\CCOC(=O)C/C=C\CC 14438663 574413388 /nfs/dbraw/zinc/41/33/88/574413388.db2.gz UZJQQWFHPLYECS-SFECMWDFSA-N 0 0 196.290 3.242 50 0 endogenous,in-man AGAARN CC/C=C\CCOC(=O)CCCC 14438715 574413389 /nfs/dbraw/zinc/41/33/89/574413389.db2.gz XPFTVTFOOTVHIA-ALCCZGGFSA-N 0 0 184.279 3.076 50 0 endogenous,in-man AGAARN CCCOC(=O)CCC1CCCCC1 1696881 486708270 /nfs/dbraw/zinc/70/82/70/486708270.db2.gz VJHKCGDZSIWOCT-UHFFFAOYSA-N 0 0 198.306 3.300 50 0 in-vitro AGAARN Cc1nc2ccccc2cc1Cl 6520506 486710531 /nfs/dbraw/zinc/71/05/31/486710531.db2.gz VKQLIAGIUZPMER-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN CCOc1ccccc1C(C)(C)C 59074765 486761101 /nfs/dbraw/zinc/76/11/01/486761101.db2.gz GOYWWIUHYNVWOL-UHFFFAOYSA-N 0 0 178.275 3.383 50 0 AGAARN Cc1cc(C)c(-c2c[nH]cn2)c(C)c1 41203565 582477847 /nfs/dbraw/zinc/47/78/47/582477847.db2.gz XIALGQCSRKQAPM-UHFFFAOYSA-N 0 0 186.258 3.002 50 0 AGAARN C=Cc1ccc(-c2cccnc2)cc1 147304804 582513993 /nfs/dbraw/zinc/51/39/93/582513993.db2.gz VFOBBDKQGWMRCW-UHFFFAOYSA-N 0 0 181.238 3.392 50 0 AGAARN CC[C@H](C)Oc1cccc(Cl)c1N 132685019 582522818 /nfs/dbraw/zinc/52/28/18/582522818.db2.gz PVQJUKYLWSYNPC-ZETCQYMHSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@@H](C)Oc1cccc(Cl)c1N 132684817 582522963 /nfs/dbraw/zinc/52/29/63/582522963.db2.gz PVQJUKYLWSYNPC-SSDOTTSWSA-N 0 0 199.681 3.100 50 0 AGAARN Fc1cccc2[nH]c3ccccc3c12 202410283 582552420 /nfs/dbraw/zinc/55/24/20/582552420.db2.gz XJTRMPVQSUJFRA-UHFFFAOYSA-N 0 0 185.201 3.460 50 0 AGAARN CCCC1CCC(=CC(=O)OC)CC1 133855378 583474112 /nfs/dbraw/zinc/47/41/12/583474112.db2.gz HKRIFRDGBFZKJR-UHFFFAOYSA-N 0 0 196.290 3.076 50 0 AGAARN Cc1ccncc1NCCC(C)(C)C 70958637 490018713 /nfs/dbraw/zinc/01/87/13/490018713.db2.gz PPXJSTIXJWIFTL-UHFFFAOYSA-N 0 0 192.306 3.238 50 0 AGAARN CCCCCOc1ccc(C=O)cc1 1695467 491020907 /nfs/dbraw/zinc/02/09/07/491020907.db2.gz YAPVGSXODFOBBR-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 in-vitro AGAARN CCCCCOc1ccccc1C=O 1695466 491020908 /nfs/dbraw/zinc/02/09/08/491020908.db2.gz KPLIYWNHNIPFQR-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 AGAARN c1ccc2c(c1)ccn2CC1CCC1 80494925 491021498 /nfs/dbraw/zinc/02/14/98/491021498.db2.gz TUBWNCGAHICHFR-UHFFFAOYSA-N 0 0 185.270 3.441 50 0 AGAARN Cc1c(F)ccc(F)c1C(F)(F)F 263624698 491045894 /nfs/dbraw/zinc/04/58/94/491045894.db2.gz SSUCETFUFOFRFP-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN COc1ccc(-c2ccc(C)cc2)cn1 6814382 1188765857 /nfs/dbraw/zinc/76/58/57/1188765857.db2.gz BHZSRBCYDWWXKS-UHFFFAOYSA-N 0 0 199.253 3.066 50 0 AGAARN CC1(C)CCCc2ccccc21 78374456 1188776233 /nfs/dbraw/zinc/77/62/33/1188776233.db2.gz ABIPNDAVRBMCHV-UHFFFAOYSA-N 0 0 160.260 3.301 50 0 AGAARN C1CC[C@@H]2[C@H](C1)O[C@@H]1CCCC[C@@H]21 113863452 1188777871 /nfs/dbraw/zinc/77/78/71/1188777871.db2.gz XTDNMGZRUWMVLT-FIQHERPVSA-N 0 0 180.291 3.134 50 0 in-vitro AGAARN C[Si](C)(C)[C@@H]1[C@H]2C=CCC[C@H]21 169826850 697678757 /nfs/dbraw/zinc/67/87/57/697678757.db2.gz DIYAPDGWLVZPNR-IVZWLZJFSA-N 0 0 166.340 3.291 50 0 AGAARN C[C@@H]1CCCC(=O)[C@@H]1[Si](C)(C)C 169827534 697678771 /nfs/dbraw/zinc/67/87/71/697678771.db2.gz YVXWROXGZFGVGS-PSASIEDQSA-N 0 0 184.355 3.084 50 0 AGAARN C[C@H]1CCCC(=O)[C@@H]1[Si](C)(C)C 169827537 697678780 /nfs/dbraw/zinc/67/87/80/697678780.db2.gz YVXWROXGZFGVGS-WCBMZHEXSA-N 0 0 184.355 3.084 50 0 AGAARN C[C@H]1CCCC(=O)[C@H]1[Si](C)(C)C 169827542 697678785 /nfs/dbraw/zinc/67/87/85/697678785.db2.gz YVXWROXGZFGVGS-WPRPVWTQSA-N 0 0 184.355 3.084 50 0 AGAARN Br/C=C/c1ccccc1 1586372 325595469 /nfs/dbraw/zinc/59/54/69/325595469.db2.gz YMOONIIMQBGTDU-VOTSOKGWSA-N 0 0 183.048 3.052 50 0 in-vitro AGAARN CC(C)CN1CCCc2ccccc21 1390487 132179593 /nfs/dbraw/zinc/17/95/93/132179593.db2.gz LICPQOXYRILTPY-UHFFFAOYSA-N 0 0 189.302 3.095 50 0 AGAARN Cc1cccc(C)c1N1CCCCC1 5161179 132181447 /nfs/dbraw/zinc/18/14/47/132181447.db2.gz AHWKTAIPEJXMBF-UHFFFAOYSA-N 0 0 189.302 3.294 50 0 AGAARN Clc1cccc(N2CCCCC2)c1 38392601 132188599 /nfs/dbraw/zinc/18/85/99/132188599.db2.gz YJBPOWXASJSUON-UHFFFAOYSA-N 0 0 195.693 3.330 50 0 AGAARN Cc1ccccc1Nc1cccc(O)c1 154468 342928560 /nfs/dbraw/zinc/92/85/60/342928560.db2.gz SUHWXARLXCIBFK-UHFFFAOYSA-N 0 0 199.253 3.444 50 0 AGAARN Cc1cc2cc(Cl)ccc2[nH]1 155644 342928914 /nfs/dbraw/zinc/92/89/14/342928914.db2.gz WUVWAXJXPRYUME-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Nc1ccc(Cl)c(Cl)c1Cl 155633 342928925 /nfs/dbraw/zinc/92/89/25/342928925.db2.gz RRJUYQOFOMFVQS-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 AGAARN Cc1cc(Cl)c(C(C)C)cc1O 155367 342928942 /nfs/dbraw/zinc/92/89/42/342928942.db2.gz AFFXNOIULZQAML-UHFFFAOYSA-N 0 0 184.666 3.477 50 0 in-vitro AGAARN Brc1cc2ccccc2o1 158632 342929728 /nfs/dbraw/zinc/92/97/28/342929728.db2.gz RNEOFIVNTNLSEH-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 in-vitro AGAARN CC(C)(C)Sc1ccccc1C=O 159389 342929758 /nfs/dbraw/zinc/92/97/58/342929758.db2.gz KQQXCBJAELTJRT-UHFFFAOYSA-N 0 0 194.299 3.390 50 0 AGAARN Cc1cc(C(F)(F)F)cc(Cl)n1 159614 342929761 /nfs/dbraw/zinc/92/97/61/342929761.db2.gz SXLBWNSGCIEART-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 in-vitro AGAARN CNc1ccc(Cl)cc1Cl 167055 342930892 /nfs/dbraw/zinc/93/08/92/342930892.db2.gz DDBLVMDBBKQXTA-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 in-vitro AGAARN Cc1ccc(Cl)c2cccnc12 225501 342931647 /nfs/dbraw/zinc/93/16/47/342931647.db2.gz FOXFUGCJJRDBNG-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Fc1c(Cl)cccc1Cl 389491 342935948 /nfs/dbraw/zinc/93/59/48/342935948.db2.gz JORVCRLRRRRLFI-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 in-vitro AGAARN Cc1cccc(-c2ccc(C=O)o2)c1 569361 342941263 /nfs/dbraw/zinc/94/12/63/342941263.db2.gz MGZQILSHHKUALL-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 AGAARN Cc1ccc(-c2ccc(C=O)o2)cc1 569357 342941265 /nfs/dbraw/zinc/94/12/65/342941265.db2.gz RNXBPIBAPRFYIS-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN Cc1ccnc(-c2ccccc2)c1 967177 342942397 /nfs/dbraw/zinc/94/23/97/342942397.db2.gz WWMRJCUZPJJWBC-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN CC[C@H](C)c1ccc(C(C)=O)cc1 1456721 342945713 /nfs/dbraw/zinc/94/57/13/342945713.db2.gz WSUFWNZZLUXQOY-VIFPVBQESA-N 0 0 176.259 3.403 50 0 AGAARN Cc1ccc(-c2cscn2)c(C)c1 1520034 342946132 /nfs/dbraw/zinc/94/61/32/342946132.db2.gz RYEGCXXAKDKYCG-UHFFFAOYSA-N 0 0 189.283 3.427 50 0 in-vitro AGAARN C[C@H](O)c1ccc(C(C)(C)C)cc1 1510336 342946172 /nfs/dbraw/zinc/94/61/72/342946172.db2.gz KEJQAXFZHFUFBI-VIFPVBQESA-N 0 0 178.275 3.037 50 0 in-vitro AGAARN Cc1ccc(C)c(-c2cscn2)c1 1520035 342946188 /nfs/dbraw/zinc/94/61/88/342946188.db2.gz QFWDVHWVQBPLDE-UHFFFAOYSA-N 0 0 189.283 3.427 50 0 in-vitro AGAARN Cc1cccc(-n2cccc2)c1C 1519653 342946194 /nfs/dbraw/zinc/94/61/94/342946194.db2.gz QCVYXPHSOVAERN-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 in-vitro AGAARN Cc1cc(C)cc(-n2cccc2)c1 1519676 342946197 /nfs/dbraw/zinc/94/61/97/342946197.db2.gz GBWXTZKZSVJCPU-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 in-vitro AGAARN CCCCCCc1ccc(NN)cc1 1529090 342946203 /nfs/dbraw/zinc/94/62/03/342946203.db2.gz HKEKJKIKMWCCDN-UHFFFAOYSA-N 0 0 192.306 3.095 50 0 in-vitro AGAARN Cc1ccc(-n2cccc2)c(C)c1 1519656 342946205 /nfs/dbraw/zinc/94/62/05/342946205.db2.gz YXUQRBJIZJZEMC-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 in-vitro AGAARN CCc1ccccc1-n1cccc1 1519666 342946208 /nfs/dbraw/zinc/94/62/08/342946208.db2.gz HUNMGGBMSVCATH-UHFFFAOYSA-N 0 0 171.243 3.040 50 0 AGAARN CCCC[C@H]1OC(=O)c2ccccc21 1547195 342946600 /nfs/dbraw/zinc/94/66/00/342946600.db2.gz HJXMNVQARNZTEE-LLVKDONJSA-N 0 0 190.242 3.088 50 0 endogenous,investigational AGAARN CCCCC/C=C/C=C/C(=O)OCC 1531133 342946633 /nfs/dbraw/zinc/94/66/33/342946633.db2.gz OPCRGEVPIBLWAY-BNFZFUHLSA-N 0 0 196.290 3.242 50 0 AGAARN CC(=O)OC/C=C(\C)CCC=C(C)C 1531610 342946651 /nfs/dbraw/zinc/94/66/51/342946651.db2.gz HIGQPQRQIQDZMP-DHZHZOJOSA-N 0 0 196.290 3.242 50 0 biogenic,in-vitro AGAARN CN(Cc1ccccc1)c1ccccc1 1555288 342946973 /nfs/dbraw/zinc/94/69/73/342946973.db2.gz LXZGVFCKZRHKMU-UHFFFAOYSA-N 0 0 197.281 3.323 50 0 in-vitro AGAARN CC(C)c1ccc(C(C)(C)O)cc1 1680694 342957533 /nfs/dbraw/zinc/95/75/33/342957533.db2.gz VBSMBCNJCBKQFP-UHFFFAOYSA-N 0 0 178.275 3.037 50 0 AGAARN CCC(C)(C)c1ccc(O)cc1 1680640 342957563 /nfs/dbraw/zinc/95/75/63/342957563.db2.gz NRZWYNLTFLDQQX-UHFFFAOYSA-N 0 0 164.248 3.080 50 0 endogenous,in-man AGAARN Cc1ccc2cccc(C)c2c1 1690445 342959055 /nfs/dbraw/zinc/95/90/55/342959055.db2.gz SPUWFVKLHHEKGV-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-man AGAARN Cc1cccc2ccccc12 1666852 342955587 /nfs/dbraw/zinc/95/55/87/342955587.db2.gz QPUYECUOLPXSFR-UHFFFAOYSA-N 0 0 142.201 3.148 50 0 endogenous,in-man AGAARN Oc1ccc(CNc2ccccc2)cc1 1670116 342955976 /nfs/dbraw/zinc/95/59/76/342955976.db2.gz SFFVQKQYOQWPHD-UHFFFAOYSA-N 0 0 199.253 3.004 50 0 AGAARN CCCC[C@@](CC)(CO)CCC 1736705 342963596 /nfs/dbraw/zinc/96/35/96/342963596.db2.gz GPMZMENGTUFHPF-NSHDSACASA-N 0 0 172.312 3.365 50 0 in-vitro AGAARN CC1=C(C)C(C)C(C)=C1C 1756689 342963818 /nfs/dbraw/zinc/96/38/18/342963818.db2.gz WQIQNKQYEUMPBM-UHFFFAOYSA-N 0 0 136.238 3.309 50 0 in-vitro AGAARN Cc1cccc(C)c1Br 1846505 342964903 /nfs/dbraw/zinc/96/49/03/342964903.db2.gz MYMYVYZLMUEVED-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 AGAARN CC1CCC(C(C)C)CC1 1699441 342960291 /nfs/dbraw/zinc/96/02/91/342960291.db2.gz CFJYNSNXFXLKNS-UHFFFAOYSA-N 0 0 140.270 3.469 50 0 endogenous,in-man AGAARN CCCCCOC(=O)c1ccccc1 2038955 342968571 /nfs/dbraw/zinc/96/85/71/342968571.db2.gz QKNZNUNCDJZTCH-UHFFFAOYSA-N 0 0 192.258 3.034 50 0 AGAARN Cc1cc(C)c(Cl)c(C)c1 2039355 342968572 /nfs/dbraw/zinc/96/85/72/342968572.db2.gz WDZACGWEPQLKOM-UHFFFAOYSA-N 0 0 154.640 3.265 50 0 in-vitro AGAARN CCc1ccccc1Br 2039057 342968590 /nfs/dbraw/zinc/96/85/90/342968590.db2.gz HVRUGFJYCAFAAN-UHFFFAOYSA-N 0 0 185.064 3.012 50 0 in-vitro AGAARN CCCCCc1ccc(C)cc1O 2039651 342968594 /nfs/dbraw/zinc/96/85/94/342968594.db2.gz CKGWFZQGEQJZIL-UHFFFAOYSA-N 0 0 178.275 3.433 50 0 world AGAARN CC[C@H](C)c1ccccc1 2041000 342968940 /nfs/dbraw/zinc/96/89/40/342968940.db2.gz ZJMWRROPUADPEA-VIFPVBQESA-N 0 0 134.222 3.200 50 0 in-vitro AGAARN CC1=CCCC(C)=CCC1 2166944 342970380 /nfs/dbraw/zinc/97/03/80/342970380.db2.gz RYOGZVTWMZNTGL-UHFFFAOYSA-N 0 0 136.238 3.453 50 0 AGAARN CCCC[C@@H](O)C1CCCCC1 2168884 342970384 /nfs/dbraw/zinc/97/03/84/342970384.db2.gz PKXSPCMDZCKLCI-LLVKDONJSA-N 0 0 170.296 3.118 50 0 in-vitro AGAARN CCCCSCC(C)C 2166616 342970389 /nfs/dbraw/zinc/97/03/89/342970389.db2.gz PWXRDOSRCIGJDM-UHFFFAOYSA-N 0 0 146.299 3.176 50 0 AGAARN CCCCCC(=O)c1ccc(N)cc1 2007837 342966231 /nfs/dbraw/zinc/96/62/31/342966231.db2.gz YDQJFPLRVSPPGE-UHFFFAOYSA-N 0 0 191.274 3.032 50 0 in-vitro AGAARN CCCCc1cccs1 2004015 342966260 /nfs/dbraw/zinc/96/62/60/342966260.db2.gz MNDZHERKKXUTOE-UHFFFAOYSA-N 0 0 140.251 3.091 50 0 in-vitro AGAARN Cc1cc(Cl)cc(Cl)c1 2011428 342966478 /nfs/dbraw/zinc/96/64/78/342966478.db2.gz RYMMNSVHOKXTNN-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 AGAARN CCCC(=O)Nc1c(C)cccc1C 2010361 342966480 /nfs/dbraw/zinc/96/64/80/342966480.db2.gz RSSCKVILFZASNT-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN CCCCCc1ccc(O)cc1 2018962 342966836 /nfs/dbraw/zinc/96/68/36/342966836.db2.gz ZNPSUQQXTRRSBM-UHFFFAOYSA-N 0 0 164.248 3.125 50 0 in-vitro AGAARN CCc1cc(C)c(C)cc1C 2017479 342966839 /nfs/dbraw/zinc/96/68/39/342966839.db2.gz IYFUQKGDILUVJG-UHFFFAOYSA-N 0 0 148.249 3.174 50 0 in-vitro AGAARN CCCCCCOc1ccc(O)cc1 2016919 342966844 /nfs/dbraw/zinc/96/68/44/342966844.db2.gz XIIIHRLCKLSYNH-UHFFFAOYSA-N 0 0 194.274 3.351 50 0 in-vitro AGAARN CC[C@H](C)CC(C)(C)C 2018310 342966871 /nfs/dbraw/zinc/96/68/71/342966871.db2.gz AFTPEBDOGXRMNQ-QMMMGPOBSA-N 0 0 128.259 3.469 50 0 AGAARN CCCCOc1ccc(C)cc1 2015846 342966891 /nfs/dbraw/zinc/96/68/91/342966891.db2.gz AGARRLZBNOJWLG-UHFFFAOYSA-N 0 0 164.248 3.174 50 0 AGAARN Cc1c[nH]c2ccc(Cl)cc12 2539050 342975466 /nfs/dbraw/zinc/97/54/66/342975466.db2.gz MWEBJGCQVFUVQL-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN CCCC[C@@H](CC)C(=O)OC(C)C 2575089 342978122 /nfs/dbraw/zinc/97/81/22/342978122.db2.gz KWJPCZGVGLPKMD-SNVBAGLBSA-N 0 0 186.295 3.154 50 0 AGAARN CCC(=O)c1ccc(C(C)C)cc1 2572907 342978130 /nfs/dbraw/zinc/97/81/30/342978130.db2.gz HUQTUHKXMAKTEH-UHFFFAOYSA-N 0 0 176.259 3.403 50 0 AGAARN CC1(C)C(=O)CC[C@@]2(C)CCCC=C12 3121790 342980836 /nfs/dbraw/zinc/98/08/36/342980836.db2.gz GRCMSFFGWKAZLY-CYBMUJFWSA-N 0 0 192.302 3.492 50 0 AGAARN Cc1ccc(C(=O)C(C)(C)C)cc1 2172236 342970789 /nfs/dbraw/zinc/97/07/89/342970789.db2.gz ZYWGAHRBGCEFAO-UHFFFAOYSA-N 0 0 176.259 3.224 50 0 in-vitro AGAARN CCCCCC[C@@H]1CCCC1=O 2169599 342970802 /nfs/dbraw/zinc/97/08/02/342970802.db2.gz JTHVYOIHZNYRCC-SNVBAGLBSA-N 0 0 168.280 3.326 50 0 in-vitro AGAARN Cc1cc(C)cc(Br)c1 2242572 342970817 /nfs/dbraw/zinc/97/08/17/342970817.db2.gz LMFRTSBQRLSJHC-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 AGAARN Cc1ccc(C(=O)C2CCC2)c(C)c1 2514320 342973678 /nfs/dbraw/zinc/97/36/78/342973678.db2.gz JZCNVUQXOTVPQU-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN Cc1ccc2c(c1)C=CC2(C)C 3122105 342980839 /nfs/dbraw/zinc/98/08/39/342980839.db2.gz YVZXWTXEJQQCRN-UHFFFAOYSA-N 0 0 158.244 3.299 50 0 AGAARN Cc1ccc(C)n1CCc1ccccc1 3326492 342982476 /nfs/dbraw/zinc/98/24/76/342982476.db2.gz PLDQUNMUOIQIEP-UHFFFAOYSA-N 0 0 199.297 3.348 50 0 AGAARN CCc1c(C(C)=O)oc2ccccc12 3888016 342986108 /nfs/dbraw/zinc/98/61/08/342986108.db2.gz UZSCWWHVZCNFKQ-UHFFFAOYSA-N 0 0 188.226 3.198 50 0 in-vitro AGAARN Cc1cc(-c2sccc2Cl)n[nH]1 4002760 342986577 /nfs/dbraw/zinc/98/65/77/342986577.db2.gz UNEDDLHARAUZKH-UHFFFAOYSA-N 0 0 198.678 3.100 50 0 AGAARN CCCCNc1ccccc1C 4558891 342993034 /nfs/dbraw/zinc/99/30/34/342993034.db2.gz NSTOKAMMRZTATB-UHFFFAOYSA-N 0 0 163.264 3.207 50 0 AGAARN CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12 4671515 342993495 /nfs/dbraw/zinc/99/34/95/342993495.db2.gz RUGMZFPDGUWWIA-KCJUWKMLSA-N 0 0 176.263 3.162 50 0 AGAARN CCCCNc1ccc(C(C)=O)cc1 4622139 342993518 /nfs/dbraw/zinc/99/35/18/342993518.db2.gz IKCJPNPQDRZXHN-UHFFFAOYSA-N 0 0 191.274 3.101 50 0 AGAARN CC1=C(/C=C/[C@H](C)O)C(C)(C)CCC1 4661833 342993519 /nfs/dbraw/zinc/99/35/19/342993519.db2.gz CNOPDZWOYFOHGN-AEZGRPFRSA-N 0 0 194.318 3.450 50 0 endogenous,in-man AGAARN CC1(C)[C@H]2CC[C@]1(C)c1n[nH]cc12 4671514 342993520 /nfs/dbraw/zinc/99/35/20/342993520.db2.gz RUGMZFPDGUWWIA-GZMMTYOYSA-N 0 0 176.263 3.162 50 0 AGAARN CC[C@H](C)C[C@](C)(O)C(C)(C)C 4824261 342996129 /nfs/dbraw/zinc/99/61/29/342996129.db2.gz HKFMKWBAYRMABT-ONGXEEELSA-N 0 0 172.312 3.220 50 0 AGAARN CC1=Nc2ccccc2NC(C)(C)C1 4824563 342996169 /nfs/dbraw/zinc/99/61/69/342996169.db2.gz NOADPUWXDUIENJ-UHFFFAOYSA-N 0 0 188.274 3.373 50 0 in-vitro AGAARN CCCCCC[C@H](O)[C@@H](C)CC 5225198 342999961 /nfs/dbraw/zinc/99/99/61/342999961.db2.gz SBMFCRFCWMMVQC-QWRGUYRKSA-N 0 0 172.312 3.364 50 0 AGAARN Cc1ccccc1-c1ccccn1 5420291 343002080 /nfs/dbraw/zinc/00/20/80/343002080.db2.gz GRTWYIODJKVPEV-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN Cc1nc2c(Cl)cccc2s1 5423573 343002818 /nfs/dbraw/zinc/00/28/18/343002818.db2.gz WVODSIBUYCZFCU-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN CC[C@H](O)c1ccc(C(C)(C)C)cc1 5468134 343003479 /nfs/dbraw/zinc/00/34/79/343003479.db2.gz WDEYOAWQRAMQJS-LBPRGKRZSA-N 0 0 192.302 3.428 50 0 AGAARN CCCCCC[C@@H](CC)OC(C)=O 5820438 343008787 /nfs/dbraw/zinc/00/87/87/343008787.db2.gz GPBFEZPGSQXMPX-LLVKDONJSA-N 0 0 186.295 3.299 50 0 AGAARN CC/C=C(\C)[C@@H](O)CCCCC 5820755 343008940 /nfs/dbraw/zinc/00/89/40/343008940.db2.gz WSTQLNQRVZNEDV-UQSGXBNBSA-N 0 0 170.296 3.284 50 0 AGAARN CCCCCC[C@H](CC)OC(C)=O 5820555 343008952 /nfs/dbraw/zinc/00/89/52/343008952.db2.gz GPBFEZPGSQXMPX-NSHDSACASA-N 0 0 186.295 3.299 50 0 AGAARN Cc1ccc(NCc2ccco2)cc1 6015688 343011154 /nfs/dbraw/zinc/01/11/54/343011154.db2.gz BHQOFWPBMQRCQK-UHFFFAOYSA-N 0 0 187.242 3.200 50 0 in-vitro AGAARN CCC(=O)c1ccc2c(c1)CCCC2 6050660 343011970 /nfs/dbraw/zinc/01/19/70/343011970.db2.gz PHNDNMUNLFAVNR-UHFFFAOYSA-N 0 0 188.270 3.158 50 0 AGAARN Cc1nccc2c1[nH]c1ccccc12 6069162 343012414 /nfs/dbraw/zinc/01/24/14/343012414.db2.gz PSFDQSOCUJVVGF-UHFFFAOYSA-N 0 0 182.226 3.025 50 0 aggregator,endogenous,in-man AGAARN Cc1ccccc1-c1cccnc1 6756127 343016419 /nfs/dbraw/zinc/01/64/19/343016419.db2.gz RWQQGQLBQBGMTO-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN CCCCCc1nc2ccccc2[nH]1 8625490 343018995 /nfs/dbraw/zinc/01/89/95/343018995.db2.gz OYGJENONTDCXGW-UHFFFAOYSA-N 0 0 188.274 3.296 50 0 AGAARN CN(c1ccccc1)c1ccccc1 8581368 343019024 /nfs/dbraw/zinc/01/90/24/343019024.db2.gz DYFFAVRFJWYYQO-UHFFFAOYSA-N 0 0 183.254 3.455 50 0 AGAARN CCCCCc1n[nH]c2c1CCCC2 8995995 343021198 /nfs/dbraw/zinc/02/11/98/343021198.db2.gz BYZRXJISBWQTJQ-UHFFFAOYSA-N 0 0 192.306 3.021 50 0 AGAARN Cc1c(C)n(C)c2c(C)cccc12 9372401 343021775 /nfs/dbraw/zinc/02/17/75/343021775.db2.gz XFMIBSDZPCAMEH-UHFFFAOYSA-N 0 0 173.259 3.104 50 0 AGAARN CCc1ccc(C(=O)C(C)C)cc1 11631526 343023534 /nfs/dbraw/zinc/02/35/34/343023534.db2.gz UFZXPKYGNCVADM-UHFFFAOYSA-N 0 0 176.259 3.088 50 0 in-vitro AGAARN Cc1ccc(OCCC(C)C)c(N)c1 14629556 343039772 /nfs/dbraw/zinc/03/97/72/343039772.db2.gz GDDFNLRRRZCAAS-UHFFFAOYSA-N 0 0 193.290 3.002 50 0 AGAARN Cc1ccncc1-c1ccccc1 14983248 343040651 /nfs/dbraw/zinc/04/06/51/343040651.db2.gz YDJITZMUZXZCBI-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN CC(C)n1c(=S)[nH]c2ccccc21 17957779 343047514 /nfs/dbraw/zinc/04/75/14/343047514.db2.gz BIYKMLUIQQIMGB-UHFFFAOYSA-N 0 0 192.287 3.280 50 0 in-vitro AGAARN Cc1ccc([C@@H]2CCCC[C@H]2O)cc1 15440908 343042276 /nfs/dbraw/zinc/04/22/76/343042276.db2.gz RQYIVDKZUCZTSO-QWHCGFSZSA-N 0 0 190.286 3.014 50 0 AGAARN CC(C)c1ccc2c(c1)CCCN2 19257080 343051996 /nfs/dbraw/zinc/05/19/96/343051996.db2.gz JEABVAYJIJIXLO-UHFFFAOYSA-N 0 0 175.275 3.168 50 0 in-vitro AGAARN CCCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 18059729 343047667 /nfs/dbraw/zinc/04/76/67/343047667.db2.gz DASJOTIHKLXABK-MPEURRAXSA-N 0 0 194.318 3.118 50 0 AGAARN CC[C@H](C)Nc1ccc(C)cc1 19772140 343060030 /nfs/dbraw/zinc/06/00/30/343060030.db2.gz GVXNRFKKOMDDKG-JTQLQIEISA-N 0 0 163.264 3.205 50 0 AGAARN Cc1ccc(C)c(NC(C)C)c1 19772189 343060041 /nfs/dbraw/zinc/06/00/41/343060041.db2.gz OERDRTFZTDBHHT-UHFFFAOYSA-N 0 0 163.264 3.124 50 0 in-vitro AGAARN CC[C@H](C)Nc1cccc(F)c1 19772291 343060460 /nfs/dbraw/zinc/06/04/60/343060460.db2.gz KMZTXYOXVBVMJN-QMMMGPOBSA-N 0 0 167.227 3.036 50 0 AGAARN CCc1ccccc1NC(C)C 19772359 343060461 /nfs/dbraw/zinc/06/04/61/343060461.db2.gz GKYFSBRJBKHHOI-UHFFFAOYSA-N 0 0 163.264 3.069 50 0 AGAARN Cc1c(Cl)ccc2c1NCCC2 19948215 343064895 /nfs/dbraw/zinc/06/48/95/343064895.db2.gz KMMWZXOTCMABCB-UHFFFAOYSA-N 0 0 181.666 3.007 50 0 in-vitro AGAARN CCCCNc1ccccc1F 19944718 343064899 /nfs/dbraw/zinc/06/48/99/343064899.db2.gz WEMUHCTTYPBGCT-UHFFFAOYSA-N 0 0 167.227 3.038 50 0 AGAARN Cc1cc(Cl)cc2c1NCCC2 19948219 343064901 /nfs/dbraw/zinc/06/49/01/343064901.db2.gz UKFXUXTUCSPSGU-UHFFFAOYSA-N 0 0 181.666 3.007 50 0 in-vitro AGAARN Cc1ccc(NCC(C)C)cc1F 19955747 343064909 /nfs/dbraw/zinc/06/49/09/343064909.db2.gz NZHMQFHOMRKBDW-UHFFFAOYSA-N 0 0 181.254 3.202 50 0 AGAARN CC(C)[C@@H](C)Nc1ccccc1F 19944480 343064916 /nfs/dbraw/zinc/06/49/16/343064916.db2.gz DUPWXTJVEFVVOY-SECBINFHSA-N 0 0 181.254 3.282 50 0 AGAARN CCc1ccc(NCC(C)C)cc1 19955154 343064925 /nfs/dbraw/zinc/06/49/25/343064925.db2.gz LABMSHZWRXZHSW-UHFFFAOYSA-N 0 0 177.291 3.317 50 0 in-vitro AGAARN CCC(CC)Nc1ccccc1F 19944412 343064948 /nfs/dbraw/zinc/06/49/48/343064948.db2.gz ACRZEPCAFBUIKC-UHFFFAOYSA-N 0 0 181.254 3.426 50 0 AGAARN Cc1ccc(NC2CCCC2)cc1F 19955699 343064949 /nfs/dbraw/zinc/06/49/49/343064949.db2.gz CENLYDSNVJUSJQ-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN CCC(CC)Nc1ccc(OC)cc1 19964768 343065308 /nfs/dbraw/zinc/06/53/08/343065308.db2.gz YYFXQLQLZFZIAS-UHFFFAOYSA-N 0 0 193.290 3.296 50 0 AGAARN CC[C@H](C)Nc1ccccc1C 19965108 343065318 /nfs/dbraw/zinc/06/53/18/343065318.db2.gz JJZPBBNEMGOLAZ-JTQLQIEISA-N 0 0 163.264 3.205 50 0 AGAARN CCCCNc1ccc(F)cc1C 19961436 343065320 /nfs/dbraw/zinc/06/53/20/343065320.db2.gz HUVNRJFPLGEVRH-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 AGAARN Cc1ccc(N[C@@H](C)C(C)C)cc1 19964462 343065321 /nfs/dbraw/zinc/06/53/21/343065321.db2.gz HBBOZCYXQUEUEK-NSHDSACASA-N 0 0 177.291 3.451 50 0 AGAARN CCc1cccc(N[C@H](C)CC)c1 19962301 343065322 /nfs/dbraw/zinc/06/53/22/343065322.db2.gz MMWPBQRZAJXVHV-SNVBAGLBSA-N 0 0 177.291 3.459 50 0 AGAARN CC[C@H](C)Nc1ccc(F)cc1C 19961480 343065335 /nfs/dbraw/zinc/06/53/35/343065335.db2.gz KKYVURDPXFVVRL-VIFPVBQESA-N 0 0 181.254 3.345 50 0 AGAARN CC[C@H](C)CNc1ccccc1C 20023801 343065738 /nfs/dbraw/zinc/06/57/38/343065738.db2.gz AFVHUYGFOGFTAY-JTQLQIEISA-N 0 0 177.291 3.453 50 0 AGAARN CNc1ccc(C(C)(C)C)cc1 20042502 343066222 /nfs/dbraw/zinc/06/62/22/343066222.db2.gz VPSMEEGFQMCUTH-UHFFFAOYSA-N 0 0 163.264 3.026 50 0 in-vitro AGAARN CC1(C)CCc2ccccc2C(=O)C1 19862170 343062416 /nfs/dbraw/zinc/06/24/16/343062416.db2.gz YVIJOJBBDLPUBE-UHFFFAOYSA-N 0 0 188.270 3.232 50 0 in-vitro AGAARN C[C@H]1CCCC[C@H]1Nc1ccccn1 20561831 343074377 /nfs/dbraw/zinc/07/43/77/343074377.db2.gz SKFMOLHFUXZZPK-WDEREUQCSA-N 0 0 190.290 3.072 50 0 AGAARN CC(C)n1ccc2cc(C=O)ccc21 20550518 343074405 /nfs/dbraw/zinc/07/44/05/343074405.db2.gz OROXNZCMKPLKCC-UHFFFAOYSA-N 0 0 187.242 3.035 50 0 AGAARN CC[C@H](C)CNc1cc(F)cc(F)c1 21018415 343075212 /nfs/dbraw/zinc/07/52/12/343075212.db2.gz XKOCHWIBDAMFCL-QMMMGPOBSA-N 0 0 199.244 3.423 50 0 AGAARN Cc1[nH]c2c(Cl)cccc2c1C 28296826 343091915 /nfs/dbraw/zinc/09/19/15/343091915.db2.gz WZNRPMSUPREZGX-UHFFFAOYSA-N 0 0 179.650 3.438 50 0 AGAARN CC(C)C(=O)CSc1ccccc1 32218639 343101398 /nfs/dbraw/zinc/10/13/98/343101398.db2.gz MZAUOCRPISRSTQ-UHFFFAOYSA-N 0 0 194.299 3.004 50 0 in-vitro AGAARN CCCC(=O)c1cc(C)ccc1C 32919453 343103823 /nfs/dbraw/zinc/10/38/23/343103823.db2.gz ZDQVLVGNNCOQLW-UHFFFAOYSA-N 0 0 176.259 3.286 50 0 AGAARN CCNc1cccc(-c2ccncc2)c1 34071727 343109909 /nfs/dbraw/zinc/10/99/09/343109909.db2.gz RXSMICOBTGUPLS-UHFFFAOYSA-N 0 0 198.269 3.180 50 0 in-vitro AGAARN CCc1cc(Cl)c2ccccc2n1 36912773 343154444 /nfs/dbraw/zinc/15/44/44/343154444.db2.gz BIEBJJPKQITPSL-UHFFFAOYSA-N 0 0 191.661 3.451 50 0 AGAARN Cc1cc(C(=O)C(C)C)c(C)s1 36924253 343154825 /nfs/dbraw/zinc/15/48/25/343154825.db2.gz UREXEZGSGMYWOD-UHFFFAOYSA-N 0 0 182.288 3.204 50 0 AGAARN Cc1c([C@H](C)O)sc2ccccc12 37180224 343162101 /nfs/dbraw/zinc/16/21/01/343162101.db2.gz HNPXTWCOGLBLHZ-QMMMGPOBSA-N 0 0 192.283 3.263 50 0 in-vitro AGAARN C[C@H]1CCC[C@H](Nc2ccccn2)C1 37256000 343164320 /nfs/dbraw/zinc/16/43/20/343164320.db2.gz CHVPRQHUZNJCFJ-QWRGUYRKSA-N 0 0 190.290 3.072 50 0 AGAARN CSCCCC(=O)c1ccccc1 37995859 343182947 /nfs/dbraw/zinc/18/29/47/343182947.db2.gz VVWLRGGMCBDYGO-UHFFFAOYSA-N 0 0 194.299 3.013 50 0 AGAARN Cc1nc(-c2ccc(Cl)cc2)co1 38301843 343186985 /nfs/dbraw/zinc/18/69/85/343186985.db2.gz JZEMRJQKMIXUES-UHFFFAOYSA-N 0 0 193.633 3.303 50 0 AGAARN CC(C)c1ccc2cnccc2c1 39104475 343199321 /nfs/dbraw/zinc/19/93/21/343199321.db2.gz ILBIJOWSHVGZPU-UHFFFAOYSA-N 0 0 171.243 3.358 50 0 AGAARN Cc1ccc2sc(Cl)nc2c1 39381881 343211656 /nfs/dbraw/zinc/21/16/56/343211656.db2.gz LMODYJDUSCQYRS-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN Cc1ccc(NCC(C)(C)C)cc1 41051140 343227449 /nfs/dbraw/zinc/22/74/49/343227449.db2.gz FRIZIHKWUPNLEG-UHFFFAOYSA-N 0 0 177.291 3.453 50 0 AGAARN Cc1coc(C2SCCS2)c1 43198727 343250468 /nfs/dbraw/zinc/25/04/68/343250468.db2.gz IEGVCUUTJFPVRZ-UHFFFAOYSA-N 0 0 186.301 3.067 50 0 AGAARN CC(C)c1nc2cc(N)ccc2s1 45237530 343271803 /nfs/dbraw/zinc/27/18/03/343271803.db2.gz DBUCKGQCWWECLU-UHFFFAOYSA-N 0 0 192.287 3.002 50 0 in-vitro AGAARN CC(C)c1ccc2c(C=O)c[nH]c2c1 45074617 343271307 /nfs/dbraw/zinc/27/13/07/343271307.db2.gz KAJUTJHDGBYGSL-UHFFFAOYSA-N 0 0 187.242 3.104 50 0 AGAARN CC(F)(F)c1ccc(Cl)cc1 59499416 343345389 /nfs/dbraw/zinc/34/53/89/343345389.db2.gz LLPMBOMUBJJHSV-UHFFFAOYSA-N 0 0 176.593 3.452 50 0 AGAARN Cc1cc(C(F)(F)F)ccc1F 59591071 343346171 /nfs/dbraw/zinc/34/61/71/343346171.db2.gz SPICZPCIWHHXED-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 in-vitro AGAARN CC(F)(F)c1ccc(F)c(F)c1 66330537 343409822 /nfs/dbraw/zinc/40/98/22/343409822.db2.gz DHKSTHWDLRVFGH-UHFFFAOYSA-N 0 0 178.128 3.077 50 0 AGAARN Cc1cccc(CCC(F)(F)F)c1 66330509 343409849 /nfs/dbraw/zinc/40/98/49/343409849.db2.gz XGKAIPDEIOSEFJ-UHFFFAOYSA-N 0 0 188.192 3.490 50 0 AGAARN Cc1cccc(C(F)(F)F)c1C 66329432 343409902 /nfs/dbraw/zinc/40/99/02/343409902.db2.gz VERXMJNGDGKQBH-UHFFFAOYSA-N 0 0 174.165 3.322 50 0 in-vitro AGAARN Cc1cc(C(F)F)ccc1F 66323213 343409958 /nfs/dbraw/zinc/40/99/58/343409958.db2.gz HGXKIJABACYVNC-UHFFFAOYSA-N 0 0 160.138 3.072 50 0 AGAARN CC(F)(F)c1cc(F)cc(F)c1 66330539 343409959 /nfs/dbraw/zinc/40/99/59/343409959.db2.gz SBCKDBDOFDSZFH-UHFFFAOYSA-N 0 0 178.128 3.077 50 0 AGAARN CC(F)(F)c1cc(F)c(F)c(F)c1 66330558 343410463 /nfs/dbraw/zinc/41/04/63/343410463.db2.gz LHKFHBOJYINWMF-UHFFFAOYSA-N 0 0 196.118 3.216 50 0 AGAARN Cc1ccc(CC(C)(F)F)cc1 66330589 343410465 /nfs/dbraw/zinc/41/04/65/343410465.db2.gz RRVKGZQWHWOJNC-UHFFFAOYSA-N 0 0 170.202 3.193 50 0 AGAARN Cc1cccc(Oc2ccncc2)c1 71773169 343557639 /nfs/dbraw/zinc/55/76/39/343557639.db2.gz XHBQWYPMNSHGFT-UHFFFAOYSA-N 0 0 185.226 3.182 50 0 AGAARN CCCC(=O)c1ccc(Cl)cc1O 71773696 343557646 /nfs/dbraw/zinc/55/76/46/343557646.db2.gz NJFFCTTYNCSFBK-UHFFFAOYSA-N 0 0 198.649 3.028 50 0 AGAARN Cc1c(Cl)cc(Cl)cc1C#N 78008980 343581915 /nfs/dbraw/zinc/58/19/15/343581915.db2.gz URRDPEWKDPVQJE-UHFFFAOYSA-N 0 0 186.041 3.174 50 0 AGAARN Cc1cccc(Oc2cccc(N)c2)c1 82703561 343610719 /nfs/dbraw/zinc/61/07/19/343610719.db2.gz MQHARMNTKNAABO-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN C[C@H]1CCNc2ccc(Cl)cc21 83964583 343629084 /nfs/dbraw/zinc/62/90/84/343629084.db2.gz RJXDORSIRUQBMA-ZETCQYMHSA-N 0 0 181.666 3.259 50 0 AGAARN Cc1ccncc1C(=O)CCC(C)C 85440817 343644147 /nfs/dbraw/zinc/64/41/47/343644147.db2.gz VWXYZABTXYHYQS-UHFFFAOYSA-N 0 0 191.274 3.009 50 0 AGAARN CCCCSc1cccc(CO)c1 85537274 343645037 /nfs/dbraw/zinc/64/50/37/343645037.db2.gz GGDWECRJJYKYPS-UHFFFAOYSA-N 0 0 196.315 3.071 50 0 AGAARN Cc1cc(NCC(C)(C)C)ccc1O 86498400 343652001 /nfs/dbraw/zinc/65/20/01/343652001.db2.gz WZHJGEAWNKWVOQ-UHFFFAOYSA-N 0 0 193.290 3.159 50 0 AGAARN Cc1csc2ccc(Cl)nc12 91691375 343677932 /nfs/dbraw/zinc/67/79/32/343677932.db2.gz KYCHABLSTDGOLI-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN Cc1ccc(F)c(OC(F)(F)F)c1 95215704 343682402 /nfs/dbraw/zinc/68/24/02/343682402.db2.gz JUVCWWCMBGSTHO-UHFFFAOYSA-N 0 0 194.127 3.033 50 0 AGAARN Cc1c(F)cccc1OC(F)(F)F 95215401 343682678 /nfs/dbraw/zinc/68/26/78/343682678.db2.gz PJPMNEJWZOXMFR-UHFFFAOYSA-N 0 0 194.127 3.033 50 0 AGAARN Cc1ccc(C(C)(C)C)c(O)c1F 95942537 343692467 /nfs/dbraw/zinc/69/24/67/343692467.db2.gz PSUMWEOGUPTPMD-UHFFFAOYSA-N 0 0 182.238 3.137 50 0 in-vitro AGAARN CC(C)Oc1c(F)cccc1Cl 98214281 343707553 /nfs/dbraw/zinc/70/75/53/343707553.db2.gz YNFHYODBSVXXHC-UHFFFAOYSA-N 0 0 188.629 3.266 50 0 AGAARN Cc1cc(Cl)c(Cl)c(C=O)c1 97758863 343703472 /nfs/dbraw/zinc/70/34/72/343703472.db2.gz IVGBENCKKVTOFF-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 AGAARN C[C@]12CCCC=C1Nc1ccccc12 100817508 343720588 /nfs/dbraw/zinc/72/05/88/343720588.db2.gz VQMXLZOLTWQPKH-CYBMUJFWSA-N 0 0 185.270 3.438 50 0 AGAARN Brc1cccc2c1CC=C2 71654860 166008892 /nfs/dbraw/zinc/00/88/92/166008892.db2.gz JTRQKQGKIYROIO-UHFFFAOYSA-N 0 0 195.059 3.018 50 0 in-vitro AGAARN Brc1cccc2ccoc12 6095048 166008979 /nfs/dbraw/zinc/00/89/79/166008979.db2.gz GPZPQJITKRSVQJ-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 in-vitro AGAARN Brc1cccc(C2CC2)c1 54959949 166009661 /nfs/dbraw/zinc/00/96/61/166009661.db2.gz BCBNVQYWODLZSI-UHFFFAOYSA-N 0 0 197.075 3.327 50 0 in-vitro AGAARN Brc1coc2ccccc12 54769 166009826 /nfs/dbraw/zinc/00/98/26/166009826.db2.gz ICJNAOJPUTYWNV-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 in-vitro AGAARN Brc1ccc2ccoc2c1 34490449 166009830 /nfs/dbraw/zinc/00/98/30/166009830.db2.gz BBXQYOQXGGJUFK-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 in-vitro AGAARN Brc1ccccc1C1CC1 51951726 166009944 /nfs/dbraw/zinc/00/99/44/166009944.db2.gz DTUGHJZKCKSVEO-UHFFFAOYSA-N 0 0 197.075 3.327 50 0 in-vitro AGAARN Brc1cccc2occc12 34490448 166010661 /nfs/dbraw/zinc/01/06/61/166010661.db2.gz YFKGZOJEQUDHAD-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 in-vitro AGAARN Brc1ccc2occc2c1 158636 166010698 /nfs/dbraw/zinc/01/06/98/166010698.db2.gz AYOVPQORFBWFNO-UHFFFAOYSA-N 0 0 197.031 3.195 50 0 AGAARN C(=C/c1cccs1)\c1ccc[nH]1 4649158 166043613 /nfs/dbraw/zinc/04/36/13/166043613.db2.gz ZSNZVAHMWATYPV-AATRIKPKSA-N 0 0 175.256 3.247 50 0 AGAARN C(=C/c1ccccn1)\c1ccccc1 12407028 166044205 /nfs/dbraw/zinc/04/42/05/166044205.db2.gz BIAWAXVRXKIUQB-MDZDMXLPSA-N 0 0 181.238 3.252 50 0 in-vitro AGAARN C(=C/c1cccs1)\c1ccncc1 5589269 166044549 /nfs/dbraw/zinc/04/45/49/166044549.db2.gz JADQXNQBEASRFB-ONEGZZNKSA-N 0 0 187.267 3.314 50 0 AGAARN C(=C/c1ccncc1)\c1ccccc1 1036714 166045028 /nfs/dbraw/zinc/04/50/28/166045028.db2.gz QKHRGPYNTXRMSL-VOTSOKGWSA-N 0 0 181.238 3.252 50 0 AGAARN C(=C/c1cccs1)\c1ccccn1 4615923 166045064 /nfs/dbraw/zinc/04/50/64/166045064.db2.gz USLZJZLYYVWZCS-VOTSOKGWSA-N 0 0 187.267 3.314 50 0 AGAARN C(=C\c1ccncc1)\c1ccccc1 4523111 166046941 /nfs/dbraw/zinc/04/69/41/166046941.db2.gz QKHRGPYNTXRMSL-SREVYHEPSA-N 0 0 181.238 3.252 50 0 AGAARN C/C(=C/Br)c1ccccc1 71784983 166046978 /nfs/dbraw/zinc/04/69/78/166046978.db2.gz CWQZIGGWSCPOPK-FPLPWBNLSA-N 0 0 197.075 3.442 50 0 AGAARN C(=C\c1ccccn1)\c1ccccc1 4786950 166047098 /nfs/dbraw/zinc/04/70/98/166047098.db2.gz BIAWAXVRXKIUQB-KTKRTIGZSA-N 0 0 181.238 3.252 50 0 AGAARN C/C(=C\c1ccccc1)c1ccon1 79045320 166050489 /nfs/dbraw/zinc/05/04/89/166050489.db2.gz UIFUFXPKRWWGRZ-MDZDMXLPSA-N 0 0 185.226 3.235 50 0 AGAARN C/C(=C\[S@](=O)C(C)(C)C)C(C)C 95495809 166051162 /nfs/dbraw/zinc/05/11/62/166051162.db2.gz ICNMACVNZVFUNE-YPUOHESYSA-N 0 0 188.336 3.093 50 0 AGAARN C/C(=C\[S@@](=O)C(C)(C)C)C(C)C 71257130 166051587 /nfs/dbraw/zinc/05/15/87/166051587.db2.gz ICNMACVNZVFUNE-CRALRDPISA-N 0 0 188.336 3.093 50 0 AGAARN C/C(=C\c1ccccc1)c1ccno1 79045325 166052139 /nfs/dbraw/zinc/05/21/39/166052139.db2.gz VAPVNCPFOFZTLJ-MDZDMXLPSA-N 0 0 185.226 3.235 50 0 AGAARN C/C=C(C)/C=C\C=C(C)C 77045806 166058666 /nfs/dbraw/zinc/05/86/66/166058666.db2.gz GQVMHMFBVWSSPF-LTFLHPNNSA-N 0 0 136.238 3.475 50 0 AGAARN C/C=C(\F)c1ccccc1 72265665 166059467 /nfs/dbraw/zinc/05/94/67/166059467.db2.gz FZERQJJTOWFQIE-MBXJOHMKSA-N 0 0 136.169 3.017 50 0 AGAARN C/C=C(\C)C(=O)OCCCCCC 2018241 166059668 /nfs/dbraw/zinc/05/96/68/166059668.db2.gz JTCIUOKKVACNCK-BJMVGYQFSA-N 0 0 184.279 3.076 50 0 AGAARN C/C=C(C)/C=C/C=C(C)C 1599076 166060089 /nfs/dbraw/zinc/06/00/89/166060089.db2.gz GQVMHMFBVWSSPF-SOYUKNQTSA-N 0 0 136.238 3.475 50 0 biogenic,in-vitro AGAARN C/C=C(\C)c1ccc(OC(C)=O)cc1 1421 166060182 /nfs/dbraw/zinc/06/01/82/166060182.db2.gz SALPXBRLSNRTNE-RUDMXATFSA-N 0 0 190.242 3.035 50 0 in-man AGAARN C/C=C/C1CCCCC1 1765397 166061212 /nfs/dbraw/zinc/06/12/12/166061212.db2.gz IAHIMVFWYADCJJ-QHHAFSJGSA-N 0 0 124.227 3.143 50 0 AGAARN C/C=C/C=C/CCCCCCCO 2132437 166061330 /nfs/dbraw/zinc/06/13/30/166061330.db2.gz CSWBSLXBXRFNST-MQQKCMAXSA-N 0 0 182.307 3.452 50 0 biogenic AGAARN C/C=C/CSc1ccccc1 2165430 166063395 /nfs/dbraw/zinc/06/33/95/166063395.db2.gz BNNLEMHAUPCSCL-NSCUHMNNSA-N 0 0 164.273 3.355 50 0 AGAARN C/C=C/Sc1ccccc1 1721964 166065390 /nfs/dbraw/zinc/06/53/90/166065390.db2.gz QAKDINZUNLASCF-KRXBUXKQSA-N 0 0 150.246 3.312 50 0 AGAARN C/C=C/c1ccc(OCC)c(OC)c1 402045 166067142 /nfs/dbraw/zinc/06/71/42/166067142.db2.gz AOSKXPFBGRLCEG-GQCTYLIASA-N 0 0 192.258 3.127 50 0 in-vitro AGAARN C/C=C/c1ccc(Br)cc1 98095709 166067419 /nfs/dbraw/zinc/06/74/19/166067419.db2.gz KZNLLGVHMGYUAX-NSCUHMNNSA-N 0 0 197.075 3.482 50 0 in-vitro AGAARN C1=C(Sc2ccccc2)CCO1 43198865 166071455 /nfs/dbraw/zinc/07/14/55/166071455.db2.gz XVVWTZGCUOURBT-UHFFFAOYSA-N 0 0 178.256 3.040 50 0 AGAARN C1=C(c2ccccc2)CCC1 1706559 166071877 /nfs/dbraw/zinc/07/18/77/166071877.db2.gz CXMYOMKBXNPDIW-UHFFFAOYSA-N 0 0 144.217 3.254 50 0 in-vitro AGAARN C1=C(c2ccccc2)CCCOCC1 45027726 166072334 /nfs/dbraw/zinc/07/23/34/166072334.db2.gz CISRBCRTVOGTNB-UHFFFAOYSA-N 0 0 188.270 3.271 50 0 AGAARN C1=CC=Cc2ccccc2C=C1 71785568 166073425 /nfs/dbraw/zinc/07/34/25/166073425.db2.gz LSNYJLGMVHJXPD-UHFFFAOYSA-N 0 0 154.212 3.283 50 0 AGAARN C1=CC2=C[C@H]3O[C@H]3C=C1CCCCC2 45070698 166073485 /nfs/dbraw/zinc/07/34/85/166073485.db2.gz ASOPPXSAGHZKND-BETUJISGSA-N 0 0 188.270 3.141 50 0 AGAARN C1=C(c2ccccn2)CCCC1 15781594 166073813 /nfs/dbraw/zinc/07/38/13/166073813.db2.gz RMSSVEWIIHKOQK-UHFFFAOYSA-N 0 0 159.232 3.039 50 0 AGAARN C1=CC=C2/C=C\CC=CC(=C1)C2 101080806 166073992 /nfs/dbraw/zinc/07/39/92/166073992.db2.gz PJQWLKKPIOOZAD-SRRWRRMSSA-N 0 0 156.228 3.315 50 0 AGAARN C1=CCC23CC=CCC2(C1)CSC3 32167950 166074546 /nfs/dbraw/zinc/07/45/46/166074546.db2.gz BVOUPIRKOYIPOT-UHFFFAOYSA-N 0 0 192.327 3.406 50 0 AGAARN C1=CC23C=CC=CC2(C=C1)C=CC=C3 71786546 166074874 /nfs/dbraw/zinc/07/48/74/166074874.db2.gz FDPPGSFNWCRQNB-UHFFFAOYSA-N 0 0 180.250 3.337 50 0 AGAARN C1=CCC23CC=CCC2(C1)C3 71785547 166074999 /nfs/dbraw/zinc/07/49/99/166074999.db2.gz WMBWQQJRLXTDPJ-UHFFFAOYSA-N 0 0 146.233 3.063 50 0 AGAARN C1=CCC2=C(C1)Cc1ccccc12 71773667 166075381 /nfs/dbraw/zinc/07/53/81/166075381.db2.gz RNHYLYLCDJYTBU-UHFFFAOYSA-N 0 0 168.239 3.346 50 0 AGAARN C1=CC[C@@H](c2nc3ccccc3[nH]2)CC1 134055 166075861 /nfs/dbraw/zinc/07/58/61/166075861.db2.gz OAHBJWHRMOTVSW-SNVBAGLBSA-N 0 0 198.269 3.387 50 0 in-vitro AGAARN C1=CC[C@]23C=C[C@@]2(C1)C[C@@H]1C[C@@H]1C3 71785977 166076022 /nfs/dbraw/zinc/07/60/22/166076022.db2.gz QSNBNABVKXWMBV-MPZDIEGVSA-N 0 0 172.271 3.309 50 0 AGAARN C1=CCC2C3CC=CCC2C3C1 71786293 166076744 /nfs/dbraw/zinc/07/67/44/166076744.db2.gz WJZFLMODMKSUIS-UHFFFAOYSA-N 0 0 160.260 3.165 50 0 AGAARN C1=CCc2ccccc2C=CC1 101080816 166076923 /nfs/dbraw/zinc/07/69/23/166076923.db2.gz OVJZFPAXXCRCJB-UHFFFAOYSA-N 0 0 156.228 3.202 50 0 AGAARN C1=CC[C@H](c2nc3ccccc3[nH]2)CC1 134059 166076928 /nfs/dbraw/zinc/07/69/28/166076928.db2.gz OAHBJWHRMOTVSW-JTQLQIEISA-N 0 0 198.269 3.387 50 0 in-vitro AGAARN C1=CC[C@]23CCC[C@@]2(C1)CSC3 45027883 166076975 /nfs/dbraw/zinc/07/69/75/166076975.db2.gz LOTMVFSZIURONM-PHIMTYICSA-N 0 0 180.316 3.240 50 0 AGAARN C1=C[C@@H]2CCCc3cccc1c32 2512409 166077118 /nfs/dbraw/zinc/07/71/18/166077118.db2.gz FTHSEFQUTAMMGF-NSHDSACASA-N 0 0 156.228 3.133 50 0 AGAARN C1=C[C@@H](Sc2ccccc2)CC1 37625845 166077708 /nfs/dbraw/zinc/07/77/08/166077708.db2.gz CSZVEJUYINLXFS-LLVKDONJSA-N 0 0 176.284 3.497 50 0 AGAARN C1=C[C@@H](Oc2ccccc2)CCC1 34540507 166077842 /nfs/dbraw/zinc/07/78/42/166077842.db2.gz MOFIAIIHVQAKMD-GFCCVEGCSA-N 0 0 174.243 3.174 50 0 AGAARN C1=C[C@@]23CCCC[C@]2(C=C1)OCCC3 36404664 166077988 /nfs/dbraw/zinc/07/79/88/166077988.db2.gz KZWXZXRYXARECB-STQMWFEESA-N 0 0 190.286 3.222 50 0 AGAARN C1=C[C@@]23CCCC[C@]2(C=C1)CCCO3 43198885 166078563 /nfs/dbraw/zinc/07/85/63/166078563.db2.gz KZWXZXRYXARECB-CHWSQXEVSA-N 0 0 190.286 3.222 50 0 AGAARN C1=C[C@H](Oc2ccccc2)CCC1 45027828 166079071 /nfs/dbraw/zinc/07/90/71/166079071.db2.gz MOFIAIIHVQAKMD-LBPRGKRZSA-N 0 0 174.243 3.174 50 0 AGAARN C1=C\CCCCCCC/1 71785494 166079201 /nfs/dbraw/zinc/07/92/01/166079201.db2.gz BESIOWGPXPAVOS-UPHRSURJSA-N 0 0 124.227 3.287 50 0 AGAARN C1=Cc2cccc3cccc1c23 1689804 166079204 /nfs/dbraw/zinc/07/92/04/166079204.db2.gz HXGDTGSAIMULJN-UHFFFAOYSA-N 0 0 152.196 3.324 50 0 in-vitro AGAARN C1=C[C@H]2CCCc3cccc1c32 72232204 166079268 /nfs/dbraw/zinc/07/92/68/166079268.db2.gz FTHSEFQUTAMMGF-LLVKDONJSA-N 0 0 156.228 3.133 50 0 AGAARN C1=C[C@H](Sc2ccccc2)CC1 37625844 166079388 /nfs/dbraw/zinc/07/93/88/166079388.db2.gz CSZVEJUYINLXFS-NSHDSACASA-N 0 0 176.284 3.497 50 0 AGAARN C1=Cc2ccccc2CCC1 71259679 166079569 /nfs/dbraw/zinc/07/95/69/166079569.db2.gz DTRRHWQMEXXDFE-UHFFFAOYSA-N 0 0 144.217 3.036 50 0 AGAARN C1=[NH+]C2(CCCCC2)Cc2ccccc21 4862987 166080540 /nfs/dbraw/zinc/08/05/40/166080540.db2.gz UPBXRBOGCLETCS-UHFFFAOYSA-N 0 0 199.297 3.365 50 0 AGAARN C1C2CC3C4CC5CC(C14)C(C2)C3C5 57532448 166083182 /nfs/dbraw/zinc/08/31/82/166083182.db2.gz ZICQBHNGXDOVJF-UHFFFAOYSA-N 0 0 188.314 3.325 50 0 in-vitro AGAARN C1CCC2CCCCC2C1 8585868 166089791 /nfs/dbraw/zinc/08/97/91/166089791.db2.gz NNBZCPXTIHJBJL-UHFFFAOYSA-N 0 0 138.254 3.367 50 0 in-vitro AGAARN C1CCC23CCCCC2(C1)COC3 45027970 166089797 /nfs/dbraw/zinc/08/97/97/166089797.db2.gz RKWPDNFUAGOKPO-UHFFFAOYSA-N 0 0 180.291 3.137 50 0 AGAARN C1CCC2(CC2)C2(C1)CC2 71786025 166090104 /nfs/dbraw/zinc/09/01/04/166090104.db2.gz BNGAGYMTAFZQJE-UHFFFAOYSA-N 0 0 136.238 3.121 50 0 AGAARN C1CCCCCCC1 44308163 166090388 /nfs/dbraw/zinc/09/03/88/166090388.db2.gz WJTCGQSWYFHTAC-UHFFFAOYSA-N 0 0 112.216 3.121 50 0 in-vitro AGAARN C1Cc2c3c(c4c(c2C1)CCC4)CCC3 1643356 166109631 /nfs/dbraw/zinc/10/96/31/166109631.db2.gz KVUKOIJTLDNDDB-UHFFFAOYSA-N 0 0 198.309 3.153 50 0 AGAARN C=C(c1ccccc1)c1ccc(N)cc1 96179334 166138613 /nfs/dbraw/zinc/13/86/13/166138613.db2.gz FWBQFHLQLUIRDP-UHFFFAOYSA-N 0 0 195.265 3.330 50 0 AGAARN C=C(F)c1ccc(Cl)cc1 72265667 166138723 /nfs/dbraw/zinc/13/87/23/166138723.db2.gz SJJVIQZHFQECLL-UHFFFAOYSA-N 0 0 156.587 3.280 50 0 in-vitro AGAARN C=C([Si](C)(C)C)[Si](C)(C)C 169829432 166139076 /nfs/dbraw/zinc/13/90/76/166139076.db2.gz CVCQWLSMIOKNLE-UHFFFAOYSA-N 0 0 172.420 3.297 50 0 AGAARN C=C(c1ccccc1)c1cccc(N)c1 96179479 166139118 /nfs/dbraw/zinc/13/91/18/166139118.db2.gz QDCMCEBIIYNJLR-UHFFFAOYSA-N 0 0 195.265 3.330 50 0 AGAARN C=C1/C=C\CCCC/C=C\1 101043026 166141069 /nfs/dbraw/zinc/14/10/69/166141069.db2.gz ISHONFPPNRMYIQ-VRHVFUOLSA-N 0 0 134.222 3.229 50 0 AGAARN C=C/C(C)=C/CC=C(C)C 1531618 166142002 /nfs/dbraw/zinc/14/20/02/166142002.db2.gz IHPKGUQCSIINRJ-CSKARUKUSA-N 0 0 136.238 3.475 50 0 endogenous,in-man AGAARN C=C/C=C/CCc1ccc(C)o1 2518857 166142182 /nfs/dbraw/zinc/14/21/82/166142182.db2.gz UXETZHCGPACBOS-SNAWJCMRSA-N 0 0 162.232 3.263 50 0 AGAARN C=C/C(C)=C/CCC(C)(C)OC(C)=O 4582606 166142805 /nfs/dbraw/zinc/14/28/05/166142805.db2.gz JAVBVYXSVDXAQK-CSKARUKUSA-N 0 0 196.290 3.241 50 0 AGAARN C=C1C(C)=C(C)C(C)=C1C 64625040 166144252 /nfs/dbraw/zinc/14/42/52/166144252.db2.gz RYLMKTLFCIGRQD-UHFFFAOYSA-N 0 0 134.222 3.229 50 0 in-vitro AGAARN C=CC(=O)OCC[C@H](C)CC(C)(C)C 4976003 166159290 /nfs/dbraw/zinc/15/92/90/166159290.db2.gz FIXKCCRANLATRP-JTQLQIEISA-N 0 0 198.306 3.178 50 0 AGAARN C=CC(=O)OCC[C@@H](C)CC(C)(C)C 2572026 166159294 /nfs/dbraw/zinc/15/92/94/166159294.db2.gz FIXKCCRANLATRP-SNVBAGLBSA-N 0 0 198.306 3.178 50 0 AGAARN C=CC1=CC[C@@H]2C[C@H]1C2(C)C 70632454 166162772 /nfs/dbraw/zinc/16/27/72/166162772.db2.gz HSBGCCSTQMHQPR-NXEZZACHSA-N 0 0 148.249 3.165 50 0 AGAARN C1=Nc2ccccc2-c2ccccc2N1 200922 166082748 /nfs/dbraw/zinc/08/27/48/166082748.db2.gz FOXFAVLYBRUMDG-UHFFFAOYSA-N 0 0 194.237 3.439 50 0 AGAARN C=COCCCCCC(C)C 1655748 166211688 /nfs/dbraw/zinc/21/16/88/166211688.db2.gz SHHYVKSJGBTTLX-UHFFFAOYSA-N 0 0 156.269 3.363 50 0 AGAARN C=COC[C@@H](CC)CCCC 1851034 166211919 /nfs/dbraw/zinc/21/19/19/166211919.db2.gz DSSAWHFZNWVJEC-JTQLQIEISA-N 0 0 156.269 3.363 50 0 in-vitro AGAARN C=COCC1CCC(COC=C)CC1 2571950 166211955 /nfs/dbraw/zinc/21/19/55/166211955.db2.gz DQNSRQYYCSXZDF-UHFFFAOYSA-N 0 0 196.290 3.113 50 0 AGAARN C=COC[C@H](CC)CCCC 1608921 166212050 /nfs/dbraw/zinc/21/20/50/166212050.db2.gz DSSAWHFZNWVJEC-SNVBAGLBSA-N 0 0 156.269 3.363 50 0 in-vitro AGAARN C=CP(C=C)c1ccccc1 2563341 166212070 /nfs/dbraw/zinc/21/20/70/166212070.db2.gz GEKAWPIATFUQJW-UHFFFAOYSA-N 0 0 162.172 3.081 50 0 AGAARN C=C[Si](CC)(CC)CC 169746935 166221909 /nfs/dbraw/zinc/22/19/09/166221909.db2.gz HBWGDHDXAMFADB-UHFFFAOYSA-N 0 0 142.318 3.220 50 0 AGAARN C=Cc1ccc(Cl)c(F)c1 82762062 166222243 /nfs/dbraw/zinc/22/22/43/166222243.db2.gz ZCDHKYZAFKYYIU-UHFFFAOYSA-N 0 0 156.587 3.122 50 0 in-vitro AGAARN C=Cc1ccc(CCC)cc1 59444460 166222503 /nfs/dbraw/zinc/22/25/03/166222503.db2.gz VVTGQMLRTKFKAM-UHFFFAOYSA-N 0 0 146.233 3.282 50 0 AGAARN C=Cc1ccc(O[C@@H](C)OCC)cc1 33992320 166222630 /nfs/dbraw/zinc/22/26/30/166222630.db2.gz DTNCNFLLRLHPNJ-JTQLQIEISA-N 0 0 192.258 3.091 50 0 in-vitro AGAARN C=Cc1cccc(C(F)(F)F)c1 2545373 166222781 /nfs/dbraw/zinc/22/27/81/166222781.db2.gz ARHOUOIHKWELMD-UHFFFAOYSA-N 0 0 172.149 3.348 50 0 in-vitro AGAARN C=Cc1cccc(C(F)(F)F)c1F 71790056 166222969 /nfs/dbraw/zinc/22/29/69/166222969.db2.gz KGUQDQVGARFEJV-UHFFFAOYSA-N 0 0 190.139 3.488 50 0 in-vitro AGAARN C=Cc1cccc2ccccc12 1845648 166223011 /nfs/dbraw/zinc/22/30/11/166223011.db2.gz IGGDKDTUCAWDAN-UHFFFAOYSA-N 0 0 154.212 3.483 50 0 in-vitro AGAARN C=Cc1ccc(F)c(Cl)c1 87198226 166223118 /nfs/dbraw/zinc/22/31/18/166223118.db2.gz YKEAXNQRVSFQSI-UHFFFAOYSA-N 0 0 156.587 3.122 50 0 in-vitro AGAARN C=Cc1ccc(C(F)(F)F)cc1 2545388 166223242 /nfs/dbraw/zinc/22/32/42/166223242.db2.gz CEWDRCQPGANDRS-UHFFFAOYSA-N 0 0 172.149 3.348 50 0 in-vitro AGAARN C=Cc1ccc2cc(O)ccc2c1 59712941 166223273 /nfs/dbraw/zinc/22/32/73/166223273.db2.gz XVZWMPLMWUJTCE-UHFFFAOYSA-N 0 0 170.211 3.188 50 0 AGAARN C=Cc1cccc2ccc(OC)cc12 72233263 166223280 /nfs/dbraw/zinc/22/32/80/166223280.db2.gz BBVBSSQKNOJKBQ-UHFFFAOYSA-N 0 0 184.238 3.491 50 0 AGAARN C=Cc1ccc(C(F)F)cc1 124689942 166223361 /nfs/dbraw/zinc/22/33/61/166223361.db2.gz QFHBYLMBDSZSEC-UHFFFAOYSA-N 0 0 154.159 3.267 50 0 in-vitro AGAARN C=Cc1ccc(OC(F)(F)F)cc1 34140366 166223383 /nfs/dbraw/zinc/22/33/83/166223383.db2.gz ILXXIIUTXCYKGN-UHFFFAOYSA-N 0 0 188.148 3.228 50 0 in-vitro AGAARN C=Cc1ccc2ccccc2c1 1725142 166223399 /nfs/dbraw/zinc/22/33/99/166223399.db2.gz KXYAVSFOJVUIHT-UHFFFAOYSA-N 0 0 154.212 3.483 50 0 in-vitro AGAARN C=Cc1ccc(O[C@H](C)OCC)cc1 33992319 166223401 /nfs/dbraw/zinc/22/34/01/166223401.db2.gz DTNCNFLLRLHPNJ-SNVBAGLBSA-N 0 0 192.258 3.091 50 0 in-vitro AGAARN C=Cc1cccc(Br)c1 1852608 166223408 /nfs/dbraw/zinc/22/34/08/166223408.db2.gz KQJQPCJDKBKSLV-UHFFFAOYSA-N 0 0 183.048 3.092 50 0 AGAARN C=Cc1ccc(Br)cc1 1690185 166223460 /nfs/dbraw/zinc/22/34/60/166223460.db2.gz WGGLDBIZIQMEGH-UHFFFAOYSA-N 0 0 183.048 3.092 50 0 in-vitro AGAARN C=Cc1ccc(C(C)C)cc1 1846698 166223462 /nfs/dbraw/zinc/22/34/62/166223462.db2.gz QQHQTCGEZWTSEJ-UHFFFAOYSA-N 0 0 146.233 3.453 50 0 AGAARN C=Cc1ccc2cc(OC)ccc2c1 2585522 166223479 /nfs/dbraw/zinc/22/34/79/166223479.db2.gz DGQUMYDUFBBKPK-UHFFFAOYSA-N 0 0 184.238 3.491 50 0 AGAARN C=Cc1ccnc(-c2cc(C)ccn2)c1 34000093 166224654 /nfs/dbraw/zinc/22/46/54/166224654.db2.gz IWZAEAAZXRSXPX-UHFFFAOYSA-N 0 0 196.253 3.095 50 0 AGAARN CC(=O)C1(c2ccccc2)CCCC1 11833066 166234668 /nfs/dbraw/zinc/23/46/68/166234668.db2.gz FYZSUFJYONELHJ-UHFFFAOYSA-N 0 0 188.270 3.087 50 0 AGAARN CC(=O)C1CCC(C(C)C)CC1 34594670 166236684 /nfs/dbraw/zinc/23/66/84/166236684.db2.gz PNEQETHAGGNHIA-UHFFFAOYSA-N 0 0 168.280 3.038 50 0 AGAARN CC(=O)CC(C)(C)c1ccc(C)cc1 1602702 166238233 /nfs/dbraw/zinc/23/82/33/166238233.db2.gz QZRGDINMCFJQNO-UHFFFAOYSA-N 0 0 190.286 3.252 50 0 in-vitro AGAARN CC(=O)CC12CC3CC(CC(C3)C1)C2 3885119 166240745 /nfs/dbraw/zinc/24/07/45/166240745.db2.gz AIDPAFBRBBMNEH-UHFFFAOYSA-N 0 0 192.302 3.182 50 0 in-vitro AGAARN CC(=O)CCSc1cccc(C)c1 38996563 166241628 /nfs/dbraw/zinc/24/16/28/166241628.db2.gz JHHAWWADKCXEFU-UHFFFAOYSA-N 0 0 194.299 3.066 50 0 AGAARN CC(=O)CCSc1ccc(C)cc1 34565980 166242154 /nfs/dbraw/zinc/24/21/54/166242154.db2.gz RASAUOWOEXVVAM-UHFFFAOYSA-N 0 0 194.299 3.066 50 0 AGAARN CC(=O)Nc1ccc(C(C)C)c(C)c1 4105149 166284019 /nfs/dbraw/zinc/28/40/19/166284019.db2.gz SJTSEXLQKZRATO-UHFFFAOYSA-N 0 0 191.274 3.077 50 0 AGAARN CC(=O)O[C@@H](C)[C@@H](C)C1CCCCC1 409769 166290264 /nfs/dbraw/zinc/29/02/64/166290264.db2.gz CPCJYUWULOIYBI-ZJUUUORDSA-N 0 0 198.306 3.154 50 0 AGAARN CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 1841164 166290303 /nfs/dbraw/zinc/29/03/03/166290303.db2.gz XHXUANMFYXWVNG-MVWJERBFSA-N 0 0 198.306 3.010 50 0 biogenic,in-vitro AGAARN CC(=O)O[C@@H]1CCCC[C@@H]1CC(C)C 492330 166290372 /nfs/dbraw/zinc/29/03/72/166290372.db2.gz FXRDDHAARFQORE-VXGBXAGGSA-N 0 0 198.306 3.154 50 0 AGAARN CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 4411041 166290654 /nfs/dbraw/zinc/29/06/54/166290654.db2.gz XHXUANMFYXWVNG-YUSALJHKSA-N 0 0 198.306 3.010 50 0 biogenic,in-vitro AGAARN CC(=O)O[C@@H]1CCCC/C1=C\C(C)C 1754712 166290813 /nfs/dbraw/zinc/29/08/13/166290813.db2.gz WHUNIOPIUYMRPZ-JATZPVMKSA-N 0 0 196.290 3.075 50 0 AGAARN CC(=O)O[C@@H]1CCCC[C@H]1CC(C)C 492331 166290991 /nfs/dbraw/zinc/29/09/91/166290991.db2.gz FXRDDHAARFQORE-NWDGAFQWSA-N 0 0 198.306 3.154 50 0 AGAARN CC(=O)O[C@@H](C)[C@H](C)C1CCCCC1 393429 166291213 /nfs/dbraw/zinc/29/12/13/166291213.db2.gz CPCJYUWULOIYBI-UWVGGRQHSA-N 0 0 198.306 3.154 50 0 AGAARN CC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C 399111 166291456 /nfs/dbraw/zinc/29/14/56/166291456.db2.gz FINOAUDUYKVGDS-WDEREUQCSA-N 0 0 198.306 3.154 50 0 AGAARN CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 1850068 166291502 /nfs/dbraw/zinc/29/15/02/166291502.db2.gz XHXUANMFYXWVNG-ADEWGFFLSA-N 0 0 198.306 3.010 50 0 endogenous,in-man AGAARN CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C 399109 166291520 /nfs/dbraw/zinc/29/15/20/166291520.db2.gz FINOAUDUYKVGDS-GHMZBOCLSA-N 0 0 198.306 3.154 50 0 AGAARN 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CC(=O)c1cccc(Cl)c1Cl 167100 166327743 /nfs/dbraw/zinc/32/77/43/166327743.db2.gz KMABBMYSEVZARZ-UHFFFAOYSA-N 0 0 189.041 3.196 50 0 in-vitro AGAARN CC(=O)c1cccc(CC(C)C)c1 60327437 166327807 /nfs/dbraw/zinc/32/78/07/166327807.db2.gz MOZGWLKDRDPIEY-UHFFFAOYSA-N 0 0 176.259 3.088 50 0 in-vitro AGAARN CC(=O)c1ccc2cccc3c2c1CC3 3129850 166327961 /nfs/dbraw/zinc/32/79/61/166327961.db2.gz XYMJPWIZLGKEEO-UHFFFAOYSA-N 0 0 196.249 3.141 50 0 in-vitro AGAARN CC(=O)c1cccc2ccsc12 88038280 166328132 /nfs/dbraw/zinc/32/81/32/166328132.db2.gz QNAQOGFFDWSXKQ-UHFFFAOYSA-N 0 0 176.240 3.104 50 0 in-vitro AGAARN CC(=O)c1cccc2ccccc12 1688258 166328511 /nfs/dbraw/zinc/32/85/11/166328511.db2.gz QQLIGMASAVJVON-UHFFFAOYSA-N 0 0 170.211 3.042 50 0 in-vitro AGAARN CC(=O)c1ccccc1C(C)(C)C 57935945 166330896 /nfs/dbraw/zinc/33/08/96/166330896.db2.gz MKDNDFZMUIMPPY-UHFFFAOYSA-N 0 0 176.259 3.187 50 0 in-vitro AGAARN CC(=O)c1csc2ccccc12 101099 166332117 /nfs/dbraw/zinc/33/21/17/166332117.db2.gz 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/nfs/dbraw/zinc/34/58/50/166345850.db2.gz UQSOTBCAPUHYBF-UHFFFAOYSA-N 0 0 180.222 3.055 50 0 in-vitro AGAARN CC(C)(C)C(=O)c1ccc(F)cc1 2388314 166346238 /nfs/dbraw/zinc/34/62/38/166346238.db2.gz NDBBINMFHIVBMW-UHFFFAOYSA-N 0 0 180.222 3.055 50 0 in-vitro AGAARN CC(C)(C)C(=O)c1ccc(F)cc1F 2514258 166346664 /nfs/dbraw/zinc/34/66/64/166346664.db2.gz KSHPUYLELGWZML-UHFFFAOYSA-N 0 0 198.212 3.194 50 0 AGAARN CC(C)(C)C(=O)c1ccc(F)c(F)c1 2514259 166346773 /nfs/dbraw/zinc/34/67/73/166346773.db2.gz FSFGPGJGIXVYOL-UHFFFAOYSA-N 0 0 198.212 3.194 50 0 AGAARN CC(C)(C)C(=O)c1cc(F)cc(F)c1 2514260 166346958 /nfs/dbraw/zinc/34/69/58/166346958.db2.gz ROFBGWYGRKXYMD-UHFFFAOYSA-N 0 0 198.212 3.194 50 0 AGAARN CC(C)(C)CC(=O)c1ccccc1F 2514157 166347572 /nfs/dbraw/zinc/34/75/72/166347572.db2.gz GSAGLACKEKPELM-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 AGAARN CC(C)(C)CC(=O)c1ccccc1 2514131 166347698 /nfs/dbraw/zinc/34/76/98/166347698.db2.gz RAGQNMUFPJIWQE-UHFFFAOYSA-N 0 0 176.259 3.306 50 0 in-vitro AGAARN CC(C)(C)CC(=O)c1ccc(F)cc1 2514151 166348072 /nfs/dbraw/zinc/34/80/72/166348072.db2.gz WTIVJNOMENQSHG-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 in-vitro AGAARN CC(C)(C)C1=C[C@H]2CCC[C@@H]12 71785555 166348486 /nfs/dbraw/zinc/34/84/86/166348486.db2.gz CXCKEHRPYFRSGP-RKDXNWHRSA-N 0 0 150.265 3.389 50 0 AGAARN CC(C)(C)CC(C)(C)Cl 2145460 166348644 /nfs/dbraw/zinc/34/86/44/166348644.db2.gz MJMQIMYDFATMEH-UHFFFAOYSA-N 0 0 148.677 3.440 50 0 in-vitro AGAARN CC(C)(C)CC(=O)c1cccc(F)c1 2514150 166348789 /nfs/dbraw/zinc/34/87/89/166348789.db2.gz BRTSCAGWCRJTSO-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 AGAARN CC(C)(C)CC(C)(C)C 1602833 166349934 /nfs/dbraw/zinc/34/99/34/166349934.db2.gz GUMULFRCHLJNDY-UHFFFAOYSA-N 0 0 128.259 3.469 50 0 AGAARN CC(C)(C)C1=COc2ccccc2O1 242495969 166350014 /nfs/dbraw/zinc/35/00/14/166350014.db2.gz GWAQLURXWFWHFR-UHFFFAOYSA-N 0 0 190.242 3.345 50 0 AGAARN CC(C)(C)CCC(=O)c1cscn1 39185644 166351966 /nfs/dbraw/zinc/35/19/66/166351966.db2.gz HOVMVTKDZBSCKW-UHFFFAOYSA-N 0 0 197.303 3.152 50 0 in-vitro AGAARN CC(C)(C)CNc1cc(F)cc(F)c1 41051132 166353074 /nfs/dbraw/zinc/35/30/74/166353074.db2.gz WLUFUBIISFXMFP-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC(C)(C)CNc1cc(F)ccc1F 41051090 166353250 /nfs/dbraw/zinc/35/32/50/166353250.db2.gz RGADXJCJRPOKGB-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC(C)(C)CNc1ccccc1 32132608 166354681 /nfs/dbraw/zinc/35/46/81/166354681.db2.gz VSKKJZDWXKPOGW-UHFFFAOYSA-N 0 0 163.264 3.145 50 0 in-vitro AGAARN CC(C)(C)CNc1ccc(F)c(F)c1 41051110 166354804 /nfs/dbraw/zinc/35/48/04/166354804.db2.gz RCBANMQMPJSCEP-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC(C)(C)CNc1cccc(F)c1 41051113 166354890 /nfs/dbraw/zinc/35/48/90/166354890.db2.gz SMRWNWYUPJASJV-UHFFFAOYSA-N 0 0 181.254 3.284 50 0 AGAARN CC(C)(C)CNc1ccc(F)cc1 41051118 166354993 /nfs/dbraw/zinc/35/49/93/166354993.db2.gz PHQHKZCAHIBLFN-UHFFFAOYSA-N 0 0 181.254 3.284 50 0 in-vitro AGAARN CC(C)(C)CNc1ccccc1F 41051121 166355154 /nfs/dbraw/zinc/35/51/54/166355154.db2.gz SYWAMWUGYDCBTR-UHFFFAOYSA-N 0 0 181.254 3.284 50 0 AGAARN CC(C)(C)Cc1nc2ccccc2[nH]1 572583 166355957 /nfs/dbraw/zinc/35/59/57/166355957.db2.gz CVJIEBDNQRFHOR-UHFFFAOYSA-N 0 0 188.274 3.152 50 0 in-vitro AGAARN CC(C)(C)Cc1ccccc1 2040071 166356429 /nfs/dbraw/zinc/35/64/29/166356429.db2.gz CJGXJKVMUHXVHL-UHFFFAOYSA-N 0 0 148.249 3.275 50 0 in-vitro AGAARN CC(C)(C)NSc1ccccc1 2518348 166365083 /nfs/dbraw/zinc/36/50/83/166365083.db2.gz AAQBFMPKCDTAJD-UHFFFAOYSA-N 0 0 181.304 3.082 50 0 in-vitro AGAARN CC(C)(C)OC(=O)Oc1ccccc1 388151 166370532 /nfs/dbraw/zinc/37/05/32/166370532.db2.gz UXWVQHXKKOGTSY-UHFFFAOYSA-N 0 0 194.230 3.001 50 0 AGAARN CC(C)(C)OC(=O)Nc1cccs1 158463 166370897 /nfs/dbraw/zinc/37/08/97/166370897.db2.gz QTXXTRMGTVEBIN-UHFFFAOYSA-N 0 0 199.275 3.095 50 0 in-vitro AGAARN CC(C)(C)OC(=O)Nc1ccsc1 158474 166371226 /nfs/dbraw/zinc/37/12/26/166371226.db2.gz PRWYQCYSADTIBZ-UHFFFAOYSA-N 0 0 199.275 3.095 50 0 in-vitro AGAARN CC(C)(C)OC(=O)Nc1ccccc1 225818 166371512 /nfs/dbraw/zinc/37/15/12/166371512.db2.gz KZZHPWMVEVZEFG-UHFFFAOYSA-N 0 0 193.246 3.034 50 0 in-vitro AGAARN CC(C)(C)O[C@H]1C[C@]12CCC21CC1 1277753 166372286 /nfs/dbraw/zinc/37/22/86/166372286.db2.gz PGOXPKLOUVIZRN-JOYOIKCWSA-N 0 0 180.291 3.134 50 0 AGAARN CC(C)(C)Oc1cc(Cl)ccc1N 33425122 166372410 /nfs/dbraw/zinc/37/24/10/166372410.db2.gz UPCIXAREAXTBHZ-UHFFFAOYSA-N 0 0 199.681 3.100 50 0 AGAARN CC(C)(C)Oc1ccc(N)cc1Cl 20507033 166372635 /nfs/dbraw/zinc/37/26/35/166372635.db2.gz UUXBZGOILICMAR-UHFFFAOYSA-N 0 0 199.681 3.100 50 0 AGAARN CC(C)(C)O[PH](=O)OC(C)(C)C 100760808 166372736 /nfs/dbraw/zinc/37/27/36/166372736.db2.gz HLMXUWAUCZMWOG-UHFFFAOYSA-N 0 0 194.211 3.006 50 0 in-vitro AGAARN CC(C)(C)O[C@@H]1C[C@]12CCC21CC1 1277754 166373078 /nfs/dbraw/zinc/37/30/78/166373078.db2.gz PGOXPKLOUVIZRN-BXKDBHETSA-N 0 0 180.291 3.134 50 0 AGAARN CC(C)(C)Oc1ccc(Cl)cc1N 20507041 166373119 /nfs/dbraw/zinc/37/31/19/166373119.db2.gz ZYGHQBMMCCGBKR-UHFFFAOYSA-N 0 0 199.681 3.100 50 0 AGAARN CC(C)(C)O[C@@H]1C[C@@]12CCC21CC1 1277756 166373490 /nfs/dbraw/zinc/37/34/90/166373490.db2.gz PGOXPKLOUVIZRN-SKDRFNHKSA-N 0 0 180.291 3.134 50 0 AGAARN CC(C)(C)OCc1ccccc1 2165920 166373497 /nfs/dbraw/zinc/37/34/97/166373497.db2.gz TZGIRWVSWPFWBP-UHFFFAOYSA-N 0 0 164.248 3.002 50 0 AGAARN CC(C)(C)O[C@H]1C[C@@]12CCC21CC1 1277755 166374152 /nfs/dbraw/zinc/37/41/52/166374152.db2.gz PGOXPKLOUVIZRN-CABZTGNLSA-N 0 0 180.291 3.134 50 0 AGAARN CC(C)(C)PC(C)(C)C 2504674 166374909 /nfs/dbraw/zinc/37/49/09/166374909.db2.gz CRHWEIDCXNDTMO-UHFFFAOYSA-N 0 0 146.214 3.262 50 0 in-vitro AGAARN CC(C)(C)[C@@H]1CCCC(=O)CC1 5434554 166376433 /nfs/dbraw/zinc/37/64/33/166376433.db2.gz PDCFNNIMYIKGMD-SECBINFHSA-N 0 0 168.280 3.182 50 0 in-vitro AGAARN CC(C)(C)[C@@H]1CCCCCC[C@@H]1O 5284150 166376772 /nfs/dbraw/zinc/37/67/72/166376772.db2.gz XRMMZTAJZPAWBG-MNOVXSKESA-N 0 0 184.323 3.364 50 0 AGAARN CC(C)(C)[C@@H]1Cc2ccccc2C1=O 3201475 166377361 /nfs/dbraw/zinc/37/73/61/166377361.db2.gz VASMGYPAFMJRNM-LLVKDONJSA-N 0 0 188.270 3.088 50 0 AGAARN CC(C)(C)[C@@H]1CNc2ccccc21 98095372 166377394 /nfs/dbraw/zinc/37/73/94/166377394.db2.gz UGMHCUGSEVODRD-SNVBAGLBSA-N 0 0 175.275 3.242 50 0 in-vitro AGAARN CC(C)(C)[C@@H]1CCCCCC[C@H]1O 3107547 166377570 /nfs/dbraw/zinc/37/75/70/166377570.db2.gz XRMMZTAJZPAWBG-GHMZBOCLSA-N 0 0 184.323 3.364 50 0 AGAARN CC(C)(C)[C@@H]1CC=CCC1 2038770 166377587 /nfs/dbraw/zinc/37/75/87/166377587.db2.gz PJTMQLHFQYFBBB-SECBINFHSA-N 0 0 138.254 3.389 50 0 in-vitro AGAARN CC(C)(C)[C@H]1CCCCCC[C@H]1O 5284185 166380189 /nfs/dbraw/zinc/38/01/89/166380189.db2.gz XRMMZTAJZPAWBG-WDEREUQCSA-N 0 0 184.323 3.364 50 0 AGAARN CC(C)(C)[C@H]1CNc2ccccc21 98095373 166380326 /nfs/dbraw/zinc/38/03/26/166380326.db2.gz UGMHCUGSEVODRD-JTQLQIEISA-N 0 0 175.275 3.242 50 0 in-vitro AGAARN CC(C)(C)[C@H]1CCCCCC[C@@H]1O 3107548 166380847 /nfs/dbraw/zinc/38/08/47/166380847.db2.gz XRMMZTAJZPAWBG-QWRGUYRKSA-N 0 0 184.323 3.364 50 0 AGAARN CC(C)(C)[Si](C)(C)c1cccs1 170025376 166380925 /nfs/dbraw/zinc/38/09/25/166380925.db2.gz HDERSDBULDLBGI-UHFFFAOYSA-N 0 0 198.407 3.464 50 0 AGAARN CC(C)(C)[PH](=O)C(C)(C)C 100239675 166381010 /nfs/dbraw/zinc/38/10/10/166381010.db2.gz RYLNFGJYRKJXQE-UHFFFAOYSA-N 0 0 162.213 3.143 50 0 AGAARN CC(C)(C)[C@H]1CCCC(=O)CC1 4962842 166381353 /nfs/dbraw/zinc/38/13/53/166381353.db2.gz PDCFNNIMYIKGMD-VIFPVBQESA-N 0 0 168.280 3.182 50 0 in-vitro AGAARN CC(C)(C)[C@H]1CC=CCC1 1727313 166381904 /nfs/dbraw/zinc/38/19/04/166381904.db2.gz PJTMQLHFQYFBBB-VIFPVBQESA-N 0 0 138.254 3.389 50 0 in-vitro AGAARN CC(C)(C)[Si](C)(C)n1cccc1 170614160 166381916 /nfs/dbraw/zinc/38/19/16/166381916.db2.gz BGUUMCVNYWWCNT-UHFFFAOYSA-N 0 0 181.355 3.341 50 0 AGAARN CC(C)(C)[C@H]1Cc2ccccc2C1=O 3201473 166381958 /nfs/dbraw/zinc/38/19/58/166381958.db2.gz VASMGYPAFMJRNM-NSHDSACASA-N 0 0 188.270 3.088 50 0 AGAARN CC(C)(C)c1ccc(O)c(Cl)c1 394749 166382848 /nfs/dbraw/zinc/38/28/48/166382848.db2.gz PRLINSMUYJWPBL-UHFFFAOYSA-N 0 0 184.666 3.343 50 0 in-vitro AGAARN CC(C)(C)c1ccc(Cl)nc1 98180034 166382919 /nfs/dbraw/zinc/38/29/19/166382919.db2.gz YVTZMSAOOSULPO-UHFFFAOYSA-N 0 0 169.655 3.033 50 0 AGAARN CC(C)(C)c1ccc(Cl)cc1N 32151790 166382959 /nfs/dbraw/zinc/38/29/59/166382959.db2.gz GPHHXAWTNRXRAO-UHFFFAOYSA-N 0 0 183.682 3.220 50 0 in-vitro AGAARN CC(C)(C)c1cc2ccccc2[nH]1 1519058 166382963 /nfs/dbraw/zinc/38/29/63/166382963.db2.gz WVPGIDWFLXGCLA-UHFFFAOYSA-N 0 0 173.259 3.465 50 0 in-vitro AGAARN CC(C)(C)c1c[nH]c2ccc(N)cc12 76914589 166383038 /nfs/dbraw/zinc/38/30/38/166383038.db2.gz QOWLDRVCYQATFR-UHFFFAOYSA-N 0 0 188.274 3.048 50 0 AGAARN CC(C)(C)c1ccc(N)cc1Cl 19801666 166383057 /nfs/dbraw/zinc/38/30/57/166383057.db2.gz CFMUKZISSXYPBP-UHFFFAOYSA-N 0 0 183.682 3.220 50 0 AGAARN CC(C)(C)c1cc(Cl)ccc1O 32149319 166383511 /nfs/dbraw/zinc/38/35/11/166383511.db2.gz YLSXYZWJAZVUBD-UHFFFAOYSA-N 0 0 184.666 3.343 50 0 in-vitro AGAARN CC(C)(C)c1ccc(Cl)c(C=O)c1 36532761 166383822 /nfs/dbraw/zinc/38/38/22/166383822.db2.gz IHPVWNOEIRAVOE-UHFFFAOYSA-N 0 0 196.677 3.450 50 0 AGAARN CC(C)(C)c1ccc(N)c(Cl)c1 162998 166383900 /nfs/dbraw/zinc/38/39/00/166383900.db2.gz MFEZEFHCSBXPPO-UHFFFAOYSA-N 0 0 183.682 3.220 50 0 in-vitro AGAARN CC(C)(C)c1cc(C(C)(C)C)[nH]n1 191478 166384477 /nfs/dbraw/zinc/38/44/77/166384477.db2.gz UEQDCVLVDQENIN-UHFFFAOYSA-N 0 0 180.295 3.005 50 0 in-vitro AGAARN CC(C)(C)c1ccc(Cl)c(N)c1 36532890 166384545 /nfs/dbraw/zinc/38/45/45/166384545.db2.gz AVGQOELTIIUNGC-UHFFFAOYSA-N 0 0 183.682 3.220 50 0 AGAARN CC(C)(C)c1cc2c(cc1O)CCC2 1665403 166384642 /nfs/dbraw/zinc/38/46/42/166384642.db2.gz CJQCYICTQKBKLY-UHFFFAOYSA-N 0 0 190.286 3.178 50 0 AGAARN CC(C)(C)c1cc2cc(N)ccc2[nH]1 153968 166384662 /nfs/dbraw/zinc/38/46/62/166384662.db2.gz PKUZLTGNTQQVTH-UHFFFAOYSA-N 0 0 188.274 3.048 50 0 in-vitro AGAARN CC(C)(C)c1ccc(F)cc1 65337258 166384951 /nfs/dbraw/zinc/38/49/51/166384951.db2.gz ISXPXFQBHNIYCU-UHFFFAOYSA-N 0 0 152.212 3.123 50 0 in-vitro AGAARN CC(C)(C)c1ccccc1F 78279781 166385444 /nfs/dbraw/zinc/38/54/44/166385444.db2.gz SEOMMYGICIHJHP-UHFFFAOYSA-N 0 0 152.212 3.123 50 0 AGAARN CC(C)(C)c1ccnc(Cl)c1 44154629 166385527 /nfs/dbraw/zinc/38/55/27/166385527.db2.gz UGGNULHQVUWRGQ-UHFFFAOYSA-N 0 0 169.655 3.033 50 0 in-vitro AGAARN CC(C)(C)c1cccc(O)c1Cl 95709914 166385600 /nfs/dbraw/zinc/38/56/00/166385600.db2.gz DWOKJMQGRUJFJK-UHFFFAOYSA-N 0 0 184.666 3.343 50 0 AGAARN CC(C)(C)c1ccc2c(c1)CCCN2 19802989 166385754 /nfs/dbraw/zinc/38/57/54/166385754.db2.gz CVUAEQKDQXZBLD-UHFFFAOYSA-N 0 0 189.302 3.342 50 0 in-vitro AGAARN CC(C)(C)c1cnc(C(C)(C)C)cn1 2513854 166385851 /nfs/dbraw/zinc/38/58/51/166385851.db2.gz NMMZWWJVCYMQAI-UHFFFAOYSA-N 0 0 192.306 3.072 50 0 AGAARN CC(C)(C)c1cccc(Cl)n1 34320131 166385886 /nfs/dbraw/zinc/38/58/86/166385886.db2.gz AMEALNUOZWKTJR-UHFFFAOYSA-N 0 0 169.655 3.033 50 0 AGAARN CC(C)(C)c1ccc2[nH]ccc2c1 82587731 166386241 /nfs/dbraw/zinc/38/62/41/166386241.db2.gz QXJXPMHKYYMECP-UHFFFAOYSA-N 0 0 173.259 3.465 50 0 in-vitro AGAARN CC(C)(C)c1cncc(C(C)(C)C)n1 96319134 166386253 /nfs/dbraw/zinc/38/62/53/166386253.db2.gz PJPYRVPMKKRTCF-UHFFFAOYSA-N 0 0 192.306 3.072 50 0 AGAARN CC(C)(C)c1ccc2c(c1)CCC2=O 22001941 166386620 /nfs/dbraw/zinc/38/66/20/166386620.db2.gz IIJPVOVAVTZFRH-UHFFFAOYSA-N 0 0 188.270 3.113 50 0 AGAARN CC(C)(C)c1ccc2cc[nH]c2c1 14984992 166386714 /nfs/dbraw/zinc/38/67/14/166386714.db2.gz VNMQJWPTYZPZDM-UHFFFAOYSA-N 0 0 173.259 3.465 50 0 in-vitro AGAARN CC(C)(C)c1ccc2c(c1)C(=O)CC2 19727010 166387205 /nfs/dbraw/zinc/38/72/05/166387205.db2.gz VICFYSNYODVXCU-UHFFFAOYSA-N 0 0 188.270 3.113 50 0 AGAARN CC(C)(C)c1ccc2c(c1)NCCC2 57936792 166387569 /nfs/dbraw/zinc/38/75/69/166387569.db2.gz AFZSGCONAXOJHA-UHFFFAOYSA-N 0 0 189.302 3.342 50 0 AGAARN CC(C)(C)c1nc2ccccc2o1 34484471 166389678 /nfs/dbraw/zinc/38/96/78/166389678.db2.gz IORNPTDHRCBFER-UHFFFAOYSA-N 0 0 175.231 3.125 50 0 in-vitro AGAARN CC(C)(Cl)c1ccccc1 1845513 166398753 /nfs/dbraw/zinc/39/87/53/166398753.db2.gz KPJKMUJJFXZGAX-UHFFFAOYSA-N 0 0 154.640 3.161 50 0 in-vitro AGAARN CC(C)=CCC[C@H](C)C[C@@H](C)O 3132655 166415430 /nfs/dbraw/zinc/41/54/30/166415430.db2.gz CUIWFRIESJGBPX-WDEREUQCSA-N 0 0 170.296 3.140 50 0 AGAARN CC(C)=CCCc1ccoc1 1846557 166415765 /nfs/dbraw/zinc/41/57/65/166415765.db2.gz XNGKCOFXDHYSGR-UHFFFAOYSA-N 0 0 150.221 3.178 50 0 biogenic,in-vitro AGAARN CC(C)C(C)(C)c1ccc(O)cc1 1712833 166427862 /nfs/dbraw/zinc/42/78/62/166427862.db2.gz FPMWFZBBAILIGJ-UHFFFAOYSA-N 0 0 178.275 3.326 50 0 AGAARN CC(C)C(=O)c1ccccc1Cl 1586606 166427946 /nfs/dbraw/zinc/42/79/46/166427946.db2.gz AXYIWJBJJYFEDJ-UHFFFAOYSA-N 0 0 182.650 3.179 50 0 in-vitro AGAARN CC(C)C(=O)c1ccc2c(c1)CCC2 15014322 166428009 /nfs/dbraw/zinc/42/80/09/166428009.db2.gz IJNRSUPUFUKKFN-UHFFFAOYSA-N 0 0 188.270 3.014 50 0 in-vitro AGAARN CC(C)C1CCCCC1 1699427 166431979 /nfs/dbraw/zinc/43/19/79/166431979.db2.gz GWESVXSMPKAFAS-UHFFFAOYSA-N 0 0 126.243 3.223 50 0 endogenous,in-man AGAARN CC(C)C1CCC(F)(F)CC1 66335498 166432103 /nfs/dbraw/zinc/43/21/03/166432103.db2.gz BYKYPYPHULOVEW-UHFFFAOYSA-N 0 0 162.223 3.468 50 0 AGAARN CC(C)CC(C)(C)C 1671132 166435110 /nfs/dbraw/zinc/43/51/10/166435110.db2.gz NHTMVDHEPJAVLT-UHFFFAOYSA-N 0 0 114.232 3.079 50 0 in-vitro AGAARN CC(C)CC1SCCCS1 5225644 166436167 /nfs/dbraw/zinc/43/61/67/166436167.db2.gz WGIHYSKTNRQNHP-UHFFFAOYSA-N 0 0 176.350 3.229 50 0 AGAARN CC(C)CCC(C)(C)C 1692509 166436344 /nfs/dbraw/zinc/43/63/44/166436344.db2.gz HHOSMYBYIHNXNO-UHFFFAOYSA-N 0 0 128.259 3.469 50 0 in-vitro AGAARN CC(C)CCC(=S)N1CCCCC1 2391921 166436733 /nfs/dbraw/zinc/43/67/33/166436733.db2.gz IWHGQDNOQCNXJH-UHFFFAOYSA-N 0 0 199.363 3.236 50 0 in-vitro AGAARN CC(C)CCCCCCCCO 2578906 166439442 /nfs/dbraw/zinc/43/94/42/166439442.db2.gz JTKHUJNVHQWSAY-UHFFFAOYSA-N 0 0 172.312 3.365 50 0 in-vitro AGAARN CC(C)CCNc1cc(F)ccc1F 19907790 166446755 /nfs/dbraw/zinc/44/67/55/166446755.db2.gz ZXMGOYBOTDGNGT-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC(C)CCOCc1ccccc1 1699903 166447854 /nfs/dbraw/zinc/44/78/54/166447854.db2.gz RXXCIBALSKQCAE-UHFFFAOYSA-N 0 0 178.275 3.249 50 0 AGAARN CC(C)CCOCCC(C)C 1699894 166448199 /nfs/dbraw/zinc/44/81/99/166448199.db2.gz AQZGPSLYZOOYQP-UHFFFAOYSA-N 0 0 158.285 3.095 50 0 AGAARN CC(C)CCNc1cc(F)cc(F)c1 19961722 166448616 /nfs/dbraw/zinc/44/86/16/166448616.db2.gz WKRNHBVJTTVSFP-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC(C)CCn1cnc2ccccc21 500908 166454826 /nfs/dbraw/zinc/45/48/26/166454826.db2.gz VQHDTNKPHBMTIK-UHFFFAOYSA-N 0 0 188.274 3.082 50 0 AGAARN CC(C)CNc1cccc(Cl)c1 19920319 166475580 /nfs/dbraw/zinc/47/55/80/166475580.db2.gz PTLNIYWECMRGTF-UHFFFAOYSA-N 0 0 183.682 3.408 50 0 AGAARN CC(C)CNc1cc(F)cc(F)c1 19961695 166476543 /nfs/dbraw/zinc/47/65/43/166476543.db2.gz WBTLKGWDDCTEPR-UHFFFAOYSA-N 0 0 185.217 3.033 50 0 in-vitro AGAARN CC(C)COc1ccc(Cl)cc1 34142058 166477970 /nfs/dbraw/zinc/47/79/70/166477970.db2.gz AYTPWGVWXFUHSV-UHFFFAOYSA-N 0 0 184.666 3.375 50 0 AGAARN CC(C)COc1ccccc1Cl 39212390 166478688 /nfs/dbraw/zinc/47/86/88/166478688.db2.gz UJVKKWVLMCDZDA-UHFFFAOYSA-N 0 0 184.666 3.375 50 0 AGAARN CC(C)CSc1ccccc1C=O 20216300 166480425 /nfs/dbraw/zinc/48/04/25/166480425.db2.gz DSFUHCAFTCSSKG-UHFFFAOYSA-N 0 0 194.299 3.247 50 0 AGAARN CC(C)CSCC(C)C 1586753 166481362 /nfs/dbraw/zinc/48/13/62/166481362.db2.gz CMWSRWTXVQLHNX-UHFFFAOYSA-N 0 0 146.299 3.032 50 0 AGAARN CC(C)CSc1ccc(O)cc1 37995582 166481646 /nfs/dbraw/zinc/48/16/46/166481646.db2.gz IHRDZVMWTBZSFJ-UHFFFAOYSA-N 0 0 182.288 3.140 50 0 AGAARN CC(C)C[C@H]1C[C@H](C(C)C)C[C@H](O)C1 3881990 166499578 /nfs/dbraw/zinc/49/95/78/166499578.db2.gz MCWJUBQOTUYWAC-RWMBFGLXSA-N 0 0 198.350 3.466 50 0 AGAARN CC(C)NP(=O)(C(C)C)C(C)C 2742831 166545408 /nfs/dbraw/zinc/54/54/08/166545408.db2.gz ZCRUOHHVBDXTOY-UHFFFAOYSA-N 0 0 191.255 3.079 50 0 AGAARN CC(C)Nc1ccc(F)cc1Cl 26516318 166550315 /nfs/dbraw/zinc/55/03/15/166550315.db2.gz HJLMLHVQHAIPQS-UHFFFAOYSA-N 0 0 187.645 3.299 50 0 in-vitro AGAARN CC(C)Nc1ccc(F)c(Cl)c1 26516320 166551215 /nfs/dbraw/zinc/55/12/15/166551215.db2.gz ZSBSKYVOLBOTAU-UHFFFAOYSA-N 0 0 187.645 3.299 50 0 AGAARN CC(C)Nc1ccc(OC(C)C)cc1 26516507 166551217 /nfs/dbraw/zinc/55/12/17/166551217.db2.gz FZQOXPBHZUGJSH-UHFFFAOYSA-N 0 0 193.290 3.294 50 0 AGAARN CC(C)Nc1ccc(Cl)cc1 1845708 166551848 /nfs/dbraw/zinc/55/18/48/166551848.db2.gz WQCJXUGBPQKJLI-UHFFFAOYSA-N 0 0 169.655 3.160 50 0 in-vitro AGAARN CC(C)Nc1cnc2ccccc2c1 36990062 166552451 /nfs/dbraw/zinc/55/24/51/166552451.db2.gz PVIQJPNURFLZSD-UHFFFAOYSA-N 0 0 186.258 3.055 50 0 in-vitro AGAARN CC(C)Nc1nc2ccccc2s1 20284236 166553281 /nfs/dbraw/zinc/55/32/81/166553281.db2.gz DMIOFBJBVGKXEU-UHFFFAOYSA-N 0 0 192.287 3.117 50 0 in-vitro AGAARN CC(C)Oc1cccc(Cl)c1F 98214291 166561131 /nfs/dbraw/zinc/56/11/31/166561131.db2.gz KFIKOQMUJCNGGF-UHFFFAOYSA-N 0 0 188.629 3.266 50 0 AGAARN CC(C)Oc1ccc(OC(C)C)cc1 1600075 166561247 /nfs/dbraw/zinc/56/12/47/166561247.db2.gz HXINKONAVYDDKZ-UHFFFAOYSA-N 0 0 194.274 3.261 50 0 in-vitro AGAARN CC(C)Oc1cccc(F)c1Cl 238158225 166562054 /nfs/dbraw/zinc/56/20/54/166562054.db2.gz HPNGLGZKPVZYPC-UHFFFAOYSA-N 0 0 188.629 3.266 50 0 AGAARN CC(C)SCc1ccccc1 32163311 166566142 /nfs/dbraw/zinc/56/61/42/166566142.db2.gz GGIZKZIRURGXOI-UHFFFAOYSA-N 0 0 166.289 3.328 50 0 AGAARN CC(C)Sc1ccccc1 2389855 166567378 /nfs/dbraw/zinc/56/73/78/166567378.db2.gz SNOAHAUUBQMVGW-UHFFFAOYSA-N 0 0 152.262 3.187 50 0 in-vitro AGAARN CC(C)[C@@H](C)Nc1ccccc1 19879401 166574560 /nfs/dbraw/zinc/57/45/60/166574560.db2.gz HLYASKUOTVQVGX-SNVBAGLBSA-N 0 0 163.264 3.143 50 0 in-vitro AGAARN CC(C)[C@@H](O)c1ccc(Cl)cc1 3635895 166582030 /nfs/dbraw/zinc/58/20/30/166582030.db2.gz IUDYYMMLSPXXSL-SNVBAGLBSA-N 0 0 184.666 3.029 50 0 AGAARN CC(C)[C@@H]1CCc2ccccc2C1=O 4530508 166586724 /nfs/dbraw/zinc/58/67/24/166586724.db2.gz QIPFDLNTNZBKOU-NSHDSACASA-N 0 0 188.270 3.088 50 0 in-vitro AGAARN CC(C)[C@@H]1CCc2ccccc2N1 39104811 166588074 /nfs/dbraw/zinc/58/80/74/166588074.db2.gz QTMOXLMMSRXXGQ-NSHDSACASA-N 0 0 175.275 3.069 50 0 AGAARN CC(C)[C@@]1(C)C=CC=CC(C)(C)C1=O 45028038 166595310 /nfs/dbraw/zinc/59/53/10/166595310.db2.gz OSYWVNIACHVUEX-CYBMUJFWSA-N 0 0 192.302 3.370 50 0 AGAARN CC(C)[C@H](C)Nc1ccc(F)cc1 19942240 166603189 /nfs/dbraw/zinc/60/31/89/166603189.db2.gz ZFJNMHPSPIAJRO-VIFPVBQESA-N 0 0 181.254 3.282 50 0 AGAARN CC(C)[C@H](C)Nc1cccc(F)c1 19920784 166603250 /nfs/dbraw/zinc/60/32/50/166603250.db2.gz LFFARENAVYFXOH-VIFPVBQESA-N 0 0 181.254 3.282 50 0 AGAARN CC(C)c1cc(N)c(O)c(C(C)C)c1 10338833 166628072 /nfs/dbraw/zinc/62/80/72/166628072.db2.gz WOKLNDDEKMSLSY-UHFFFAOYSA-N 0 0 193.290 3.221 50 0 AGAARN CC(C)c1ccc(C(C)(C)CO)cc1 1082466 166629261 /nfs/dbraw/zinc/62/92/61/166629261.db2.gz VTASMXXAEGVHRD-UHFFFAOYSA-N 0 0 192.302 3.080 50 0 AGAARN CC(C)c1ccc([C@H](O)C2CC2)cc1 2162274 166631316 /nfs/dbraw/zinc/63/13/16/166631316.db2.gz HNDQBKBGKHSREF-ZDUSSCGKSA-N 0 0 190.286 3.253 50 0 in-vitro AGAARN CC(C)c1ccc([C@@H](O)C2CC2)cc1 1635556 166633195 /nfs/dbraw/zinc/63/31/95/166633195.db2.gz HNDQBKBGKHSREF-CYBMUJFWSA-N 0 0 190.286 3.253 50 0 in-vitro AGAARN CC(C)c1ccc2ncccc2c1 13232537 166634826 /nfs/dbraw/zinc/63/48/26/166634826.db2.gz NKCQEIXYLHACJC-UHFFFAOYSA-N 0 0 171.243 3.358 50 0 AGAARN CC(C)c1cccc2c1NCCC2 19948196 166635226 /nfs/dbraw/zinc/63/52/26/166635226.db2.gz FLKGGQQHVGKUHO-UHFFFAOYSA-N 0 0 175.275 3.168 50 0 in-vitro AGAARN CC(C)c1nc2ccccc2s1 15781448 166642258 /nfs/dbraw/zinc/64/22/58/166642258.db2.gz NFRMLNPNLJBPOL-UHFFFAOYSA-N 0 0 177.272 3.420 50 0 AGAARN CC(C)n1cc(C=O)c2ccccc21 309087 166649383 /nfs/dbraw/zinc/64/93/83/166649383.db2.gz AEECOZTYVNXNDQ-UHFFFAOYSA-N 0 0 187.242 3.035 50 0 in-vitro AGAARN CC(C)n1ccc2ccc(C=O)cc21 20550508 166650103 /nfs/dbraw/zinc/65/01/03/166650103.db2.gz IWPZWGBTRCEVGT-UHFFFAOYSA-N 0 0 187.242 3.035 50 0 AGAARN CC(C)n1ccc2cc(Cl)ncc21 77011525 166650948 /nfs/dbraw/zinc/65/09/48/166650948.db2.gz LZAVVXYESLVJMB-UHFFFAOYSA-N 0 0 194.665 3.271 50 0 AGAARN CC(F)(F)c1cc(F)c(F)cc1F 66330559 166656025 /nfs/dbraw/zinc/65/60/25/166656025.db2.gz NMFBJPHGESOGSA-UHFFFAOYSA-N 0 0 196.118 3.216 50 0 AGAARN CC(F)(F)c1ccc(F)cc1F 66330534 166657147 /nfs/dbraw/zinc/65/71/47/166657147.db2.gz IVUPVEUDCZLIRL-UHFFFAOYSA-N 0 0 178.128 3.077 50 0 AGAARN CC/C=C\CCOC(=O)C/C=C/CC 31290762 166660914 /nfs/dbraw/zinc/66/09/14/166660914.db2.gz UZJQQWFHPLYECS-CGXWXWIYSA-N 0 0 196.290 3.242 50 0 AGAARN CC1(C)C2=CCCCN2c2ccccc21 100741028 166665511 /nfs/dbraw/zinc/66/55/11/166665511.db2.gz COTYJWHQNGCQTL-UHFFFAOYSA-N 0 0 199.297 3.462 50 0 biogenic AGAARN CC1(C)CCCCC(=O)CCC1 45027931 166672667 /nfs/dbraw/zinc/67/26/67/166672667.db2.gz JTMMLDKBWSXCQV-UHFFFAOYSA-N 0 0 168.280 3.326 50 0 AGAARN CC1(C)CCC[C@]2(C)CCC(=O)[C@H]12 71786215 166675220 /nfs/dbraw/zinc/67/52/20/166675220.db2.gz QFXFLIPQRDHFHM-ZYHUDNBSSA-N 0 0 180.291 3.182 50 0 AGAARN CC1(C)CCC[C@@]2(C)[C@H]1CC=C[C@H]2O 4114355 166676073 /nfs/dbraw/zinc/67/60/73/166676073.db2.gz HWADAVOOYLUVSY-LOWVWBTDSA-N 0 0 194.318 3.140 50 0 AGAARN CC1(C)CCNc2ccc(Cl)cc21 95635121 166676916 /nfs/dbraw/zinc/67/69/16/166676916.db2.gz KLQXXWRCOQGDIS-UHFFFAOYSA-N 0 0 195.693 3.433 50 0 AGAARN CC1(C)CCNc2cc(Cl)ccc21 98180692 166677763 /nfs/dbraw/zinc/67/77/63/166677763.db2.gz CCDZWCUFJOYFKA-UHFFFAOYSA-N 0 0 195.693 3.433 50 0 AGAARN CC1(C)Cc2ccc(Cl)cc2C1=O 88613661 166690808 /nfs/dbraw/zinc/69/08/08/166690808.db2.gz XFZYJZIKQGZVES-UHFFFAOYSA-N 0 0 194.661 3.105 50 0 in-vitro AGAARN CC1(C)C[C@H]1c1ccccc1 71795047 166691329 /nfs/dbraw/zinc/69/13/29/166691329.db2.gz CPCCZGGBKTXNOX-JTQLQIEISA-N 0 0 146.233 3.200 50 0 AGAARN CC1(C)Nc2cc(Cl)ccc2CO1 482077 166695575 /nfs/dbraw/zinc/69/55/75/166695575.db2.gz HYCSXCRHQPXVJO-UHFFFAOYSA-N 0 0 197.665 3.018 50 0 AGAARN CC1(C)[C@@H](O)CC[C@@]2(C)CC=CC[C@H]12 4831121 166700699 /nfs/dbraw/zinc/70/06/99/166700699.db2.gz XUUUMEITYRJSBU-NTZNESFSSA-N 0 0 194.318 3.140 50 0 AGAARN CC1(Nc2ccccc2N)CCCC1 42176526 166708963 /nfs/dbraw/zinc/70/89/63/166708963.db2.gz XNHYCOPCYBCZPE-UHFFFAOYSA-N 0 0 190.290 3.013 50 0 in-vitro AGAARN CC12CC3CC(CC(C3)C1)C2 53943972 166710370 /nfs/dbraw/zinc/71/03/70/166710370.db2.gz UZUCFTVAWGRMTQ-UHFFFAOYSA-N 0 0 150.265 3.223 50 0 in-vitro AGAARN CC1=C(/C=C/[C@@H](C)O)C(C)(C)CCC1 4661832 166711207 /nfs/dbraw/zinc/71/12/07/166711207.db2.gz CNOPDZWOYFOHGN-WSKFYRRCSA-N 0 0 194.318 3.450 50 0 endogenous,in-man AGAARN CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@H](C)O 5766919 166722097 /nfs/dbraw/zinc/72/20/97/166722097.db2.gz PWDOJWCZWKWKSE-IDDPWSFUSA-N 0 0 194.318 3.306 50 0 endogenous,in-man AGAARN CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)O 14587710 166723424 /nfs/dbraw/zinc/72/34/24/166723424.db2.gz PWDOJWCZWKWKSE-BRQSLIGTSA-N 0 0 194.318 3.306 50 0 endogenous,in-man AGAARN CC1=C[C@@H]2C[C@H]1[C@H]1C(C)=CC[C@@H]12 118780966 166730213 /nfs/dbraw/zinc/73/02/13/166730213.db2.gz NUAKIPFPYYHNLG-KKOKHZNYSA-N 0 0 160.260 3.165 50 0 AGAARN CC1=Nc2ccc(C)cc2C1(C)C 1044419 166740058 /nfs/dbraw/zinc/74/00/58/166740058.db2.gz RQVAPBRSUHSDGP-UHFFFAOYSA-N 0 0 173.259 3.379 50 0 AGAARN CC1=Nc2ccccc2C1(C)C 3860805 166740273 /nfs/dbraw/zinc/74/02/73/166740273.db2.gz FLHJIAFUWHPJRT-UHFFFAOYSA-N 0 0 159.232 3.070 50 0 in-vitro AGAARN CC1CC(C)CC(C)C1 1699432 166741172 /nfs/dbraw/zinc/74/11/72/166741172.db2.gz ODNRTOSCFYDTKF-UHFFFAOYSA-N 0 0 126.243 3.079 50 0 biogenic,in-vitro AGAARN CC1[C@H]2CC3C[C@@H]1CC(C)(C3)C2 63767567 166753674 /nfs/dbraw/zinc/75/36/74/166753674.db2.gz MUQFEEYWQQZABK-AWDSCPMSSA-N 0 0 164.292 3.469 50 0 AGAARN CCC(=O)Cc1cccc2ccccc12 3137139 166758393 /nfs/dbraw/zinc/75/83/93/166758393.db2.gz JMWHXPREIMDJIW-UHFFFAOYSA-N 0 0 198.265 3.361 50 0 AGAARN CCC(=O)CSc1cccc(C)c1 50182046 166759079 /nfs/dbraw/zinc/75/90/79/166759079.db2.gz NWOFSBKERILTRO-UHFFFAOYSA-N 0 0 194.299 3.066 50 0 AGAARN CCC(=O)Nc1ccc2ccccc2c1 361771 166770591 /nfs/dbraw/zinc/77/05/91/166770591.db2.gz ANSXPRRSRBMNGN-UHFFFAOYSA-N 0 0 199.253 3.188 50 0 AGAARN CCC(=O)Nc1ccccc1C(C)C 128582 166771003 /nfs/dbraw/zinc/77/10/03/166771003.db2.gz VFBOYFVZLQTFIP-UHFFFAOYSA-N 0 0 191.274 3.159 50 0 AGAARN CCC(=O)c1ccc(Cl)c(F)c1 38530071 166775928 /nfs/dbraw/zinc/77/59/28/166775928.db2.gz FNPWFFVVAPSNJH-UHFFFAOYSA-N 0 0 186.613 3.072 50 0 AGAARN CCC(=O)[C@H](CC)c1ccccc1 1693227 166776084 /nfs/dbraw/zinc/77/60/84/166776084.db2.gz QYLKEKKESJKLTD-LLVKDONJSA-N 0 0 176.259 3.159 50 0 AGAARN CCC(=O)c1ccc(F)c(Cl)c1 2512395 166776315 /nfs/dbraw/zinc/77/63/15/166776315.db2.gz LHPIDZXCWYJUDU-UHFFFAOYSA-N 0 0 186.613 3.072 50 0 AGAARN CCC(=O)[C@H](CC)c1ccc(C)cc1 1693733 166776870 /nfs/dbraw/zinc/77/68/70/166776870.db2.gz BFKWOJUMLYZWEE-GFCCVEGCSA-N 0 0 190.286 3.468 50 0 AGAARN CCC(C)(C)C(O)C(C)(C)CC 2170640 166781531 /nfs/dbraw/zinc/78/15/31/166781531.db2.gz NCBMUHCGPXSMCD-UHFFFAOYSA-N 0 0 172.312 3.220 50 0 AGAARN CCC(C)(C)C(C)C 1713445 166781797 /nfs/dbraw/zinc/78/17/97/166781797.db2.gz OKVWYBALHQFVFP-UHFFFAOYSA-N 0 0 114.232 3.079 50 0 AGAARN CCC(C)(CC)c1ccc(O)cc1 1712832 166786182 /nfs/dbraw/zinc/78/61/82/166786182.db2.gz LCAGTPWNYABUMB-UHFFFAOYSA-N 0 0 178.275 3.470 50 0 AGAARN CCC(CC)C[C@H]1CCCC[C@H]1O 1690308 166792231 /nfs/dbraw/zinc/79/22/31/166792231.db2.gz DNPIKQAQDBSXHV-VXGBXAGGSA-N 0 0 184.323 3.364 50 0 in-vitro AGAARN CCC(CC)Nc1ccccc1OC 19901898 166797206 /nfs/dbraw/zinc/79/72/06/166797206.db2.gz WOMCATTZPIPFJG-UHFFFAOYSA-N 0 0 193.290 3.296 50 0 AGAARN CCC(F)(F)c1c(F)cccc1F 66330579 166799879 /nfs/dbraw/zinc/79/98/79/166799879.db2.gz OITQKIWJAPLQOU-UHFFFAOYSA-N 0 0 192.155 3.467 50 0 AGAARN CCC(F)(F)c1cc(F)cc(F)c1 66330582 166800454 /nfs/dbraw/zinc/80/04/54/166800454.db2.gz GTTINMBFUKEDJS-UHFFFAOYSA-N 0 0 192.155 3.467 50 0 AGAARN CCC(CC)c1nc2ccccc2[nH]1 572591 166800619 /nfs/dbraw/zinc/80/06/19/166800619.db2.gz QLXNYVPEFIFJIA-UHFFFAOYSA-N 0 0 188.274 3.467 50 0 in-vitro AGAARN CCC(CC)c1ccc(N)cc1 95628726 166800836 /nfs/dbraw/zinc/80/08/36/166800836.db2.gz WOXNGJUSPBDXDU-UHFFFAOYSA-N 0 0 163.264 3.172 50 0 in-vitro AGAARN CCC(F)(F)c1cc(F)ccc1F 66330576 166800842 /nfs/dbraw/zinc/80/08/42/166800842.db2.gz BLNLJNABBMEEHA-UHFFFAOYSA-N 0 0 192.155 3.467 50 0 AGAARN CCC(F)(F)c1cccc(F)c1F 66330580 166800953 /nfs/dbraw/zinc/80/09/53/166800953.db2.gz YVQBTNUAZFGZQQ-UHFFFAOYSA-N 0 0 192.155 3.467 50 0 AGAARN CCC(F)(F)c1ccccc1F 66330584 166800982 /nfs/dbraw/zinc/80/09/82/166800982.db2.gz PQFQXDJYBCAPDB-UHFFFAOYSA-N 0 0 174.165 3.328 50 0 AGAARN CCC1CCC(C)CC1 2038467 166811986 /nfs/dbraw/zinc/81/19/86/166811986.db2.gz CYISMTMRBPPERU-UHFFFAOYSA-N 0 0 126.243 3.223 50 0 in-vitro AGAARN CCCC(=O)O[C@@H](C)c1ccccc1 2557911 166832097 /nfs/dbraw/zinc/83/20/97/166832097.db2.gz GGKADXREVJTZMF-JTQLQIEISA-N 0 0 192.258 3.091 50 0 endogenous,in-man AGAARN CCCC(=O)Nc1cccc(C)c1C 361778 166832217 /nfs/dbraw/zinc/83/22/17/166832217.db2.gz RZNFUDMRDGGEKU-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN CCCC(=O)Nc1ccc(C)cc1C 361879 166832310 /nfs/dbraw/zinc/83/23/10/166832310.db2.gz PDGVNOOZUKHSTN-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN CCCC(=O)Nc1ccc(Cl)cc1 383470 166832562 /nfs/dbraw/zinc/83/25/62/166832562.db2.gz KINKZCOYBAAOBR-UHFFFAOYSA-N 0 0 197.665 3.079 50 0 AGAARN CCCC(=O)O[C@H](C)c1ccccc1 14651624 166833626 /nfs/dbraw/zinc/83/36/26/166833626.db2.gz GGKADXREVJTZMF-SNVBAGLBSA-N 0 0 192.258 3.091 50 0 endogenous,in-man AGAARN CCCC(=O)Oc1ccc(Cl)cc1 383720 166833638 /nfs/dbraw/zinc/83/36/38/166833638.db2.gz CLXDRKZHOMSWBH-UHFFFAOYSA-N 0 0 198.649 3.046 50 0 AGAARN CCCC(=O)c1cc(C)sc1C 1692669 166834301 /nfs/dbraw/zinc/83/43/01/166834301.db2.gz MCYYNHOPHDOATQ-UHFFFAOYSA-N 0 0 182.288 3.348 50 0 in-vitro AGAARN CCCC(=O)c1ccc(Cl)cc1 394678 166834391 /nfs/dbraw/zinc/83/43/91/166834391.db2.gz XLCJPQYALLFIPW-UHFFFAOYSA-N 0 0 182.650 3.323 50 0 in-vitro AGAARN CCCC(=O)c1ccc(Cl)s1 355436 166834461 /nfs/dbraw/zinc/83/44/61/166834461.db2.gz BIDANQRTCBSNEM-UHFFFAOYSA-N 0 0 188.679 3.384 50 0 in-vitro AGAARN CCCC(=O)c1cnccc1CCC 98089629 166835207 /nfs/dbraw/zinc/83/52/07/166835207.db2.gz XUFRAXUUQAGAFK-UHFFFAOYSA-N 0 0 191.274 3.017 50 0 AGAARN CCCC(CC)CC 1699559 166835450 /nfs/dbraw/zinc/83/54/50/166835450.db2.gz SFRKSDZMZHIISH-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 AGAARN CCCC(=O)c1ccc(OCC)cc1 31893271 166835464 /nfs/dbraw/zinc/83/54/64/166835464.db2.gz JXUNHAFYALYAHB-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 AGAARN CCCC(C)=C(C)C 1699544 166835490 /nfs/dbraw/zinc/83/54/90/166835490.db2.gz RGYAVZGBAJFMIZ-UHFFFAOYSA-N 0 0 112.216 3.143 50 0 AGAARN CCCC/C=C\CCCCOC(C)=O 5192487 166837210 /nfs/dbraw/zinc/83/72/10/166837210.db2.gz VTUFOIHYMMMNOM-SREVYHEPSA-N 0 0 198.306 3.466 50 0 AGAARN CCCC1=Cc2ccccc2C1 2379619 166838755 /nfs/dbraw/zinc/83/87/55/166838755.db2.gz DOUIKRLGKLTCJI-UHFFFAOYSA-N 0 0 158.244 3.426 50 0 AGAARN CCCCC(=O)C(CC)CC 2564081 166841798 /nfs/dbraw/zinc/84/17/98/166841798.db2.gz XIQNUWMKJWNUCQ-UHFFFAOYSA-N 0 0 156.269 3.182 50 0 AGAARN CCCCC(=O)c1cccs1 12359188 166844345 /nfs/dbraw/zinc/84/43/45/166844345.db2.gz KJMPRCVRMAHTBR-UHFFFAOYSA-N 0 0 168.261 3.121 50 0 AGAARN CCCCC(=O)c1ccccc1 1689463 166844431 /nfs/dbraw/zinc/84/44/31/166844431.db2.gz XKGLSKVNOSHTAD-UHFFFAOYSA-N 0 0 162.232 3.060 50 0 endogenous,in-man AGAARN CCCCC(C)(C)Cl 2528226 166844589 /nfs/dbraw/zinc/84/45/89/166844589.db2.gz KBOBQLJBYKKAPN-UHFFFAOYSA-N 0 0 134.650 3.194 50 0 AGAARN CCCCC(=O)c1ccc(F)cc1 1845777 166844597 /nfs/dbraw/zinc/84/45/97/166844597.db2.gz HBJRRAMFTUDWMQ-UHFFFAOYSA-N 0 0 180.222 3.199 50 0 AGAARN CCCCC(=O)c1ccc(C)cc1 1705200 166844764 /nfs/dbraw/zinc/84/47/64/166844764.db2.gz BCVCZJADTSTKNH-UHFFFAOYSA-N 0 0 176.259 3.368 50 0 in-vitro AGAARN CCCCC(C)(O)CCCC 2164097 166844868 /nfs/dbraw/zinc/84/48/68/166844868.db2.gz AGSIGVZAVLOKLP-UHFFFAOYSA-N 0 0 158.285 3.118 50 0 AGAARN CCCCC(=O)[C@@H](C)CCC 5226176 166845362 /nfs/dbraw/zinc/84/53/62/166845362.db2.gz CGHJMKONNFWXHO-VIFPVBQESA-N 0 0 156.269 3.182 50 0 AGAARN CCCCC/C=C/C(=O)OC(C)(C)C 43761587 166845404 /nfs/dbraw/zinc/84/54/04/166845404.db2.gz NZHMSRWEDCYVCB-MDZDMXLPSA-N 0 0 198.306 3.465 50 0 AGAARN CCCCC(=O)OC1CCCCC1 1684877 166845921 /nfs/dbraw/zinc/84/59/21/166845921.db2.gz YLCHTSSXNSNXSW-UHFFFAOYSA-N 0 0 184.279 3.053 50 0 endogenous,in-man AGAARN CCCCC(=O)c1ccc(OC)cc1 1599554 166845924 /nfs/dbraw/zinc/84/59/24/166845924.db2.gz HNHLNYCFOLMJHR-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 in-vitro AGAARN CCCCC/C=C/CC(=O)OCC 1902159 166846854 /nfs/dbraw/zinc/84/68/54/166846854.db2.gz KQCNXVHFHZAHDW-CMDGGOBGSA-N 0 0 184.279 3.076 50 0 in-vitro AGAARN CCCCCC(=O)[C@H](C)CC 1702379 166848702 /nfs/dbraw/zinc/84/87/02/166848702.db2.gz SAXOGZBJENMQMR-SECBINFHSA-N 0 0 156.269 3.182 50 0 in-vitro AGAARN CCCCCC1CCC(=O)CC1 2522864 166848873 /nfs/dbraw/zinc/84/88/73/166848873.db2.gz UKLNPJDLSPMJMQ-UHFFFAOYSA-N 0 0 168.280 3.326 50 0 in-vitro AGAARN CCCCCCOc1cccc(O)c1 4109963 166854491 /nfs/dbraw/zinc/85/44/91/166854491.db2.gz XPNKJGMHGPTELE-UHFFFAOYSA-N 0 0 194.274 3.351 50 0 AGAARN CCCCCC[C@@H]1CCCC(=O)O1 1850933 166856789 /nfs/dbraw/zinc/85/67/89/166856789.db2.gz YZRXRLLRSPQHDK-SNVBAGLBSA-N 0 0 184.279 3.053 50 0 endogenous,in-man AGAARN CCCCCC[C@@H](O)[C@@H](C)CC 5225199 166857568 /nfs/dbraw/zinc/85/75/68/166857568.db2.gz SBMFCRFCWMMVQC-WDEREUQCSA-N 0 0 172.312 3.364 50 0 AGAARN CCCCCCc1ccc(O)cc1O 1576892 166858633 /nfs/dbraw/zinc/85/86/33/166858633.db2.gz WFJIVOKAWHGMBH-UHFFFAOYSA-N 0 0 194.274 3.221 50 0 endogenous,fda AGAARN CCCCCCc1ccccn1 1666559 166858979 /nfs/dbraw/zinc/85/89/79/166858979.db2.gz NZLJDTKLZIMONR-UHFFFAOYSA-N 0 0 163.264 3.204 50 0 AGAARN CCCCCCc1cc(O)cc(O)c1 1758811 166858987 /nfs/dbraw/zinc/85/89/87/166858987.db2.gz XECRVULUEJSGBY-UHFFFAOYSA-N 0 0 194.274 3.221 50 0 AGAARN CCCCCOc1cccc(C=O)c1 2387659 166868164 /nfs/dbraw/zinc/86/81/64/166868164.db2.gz AMTVZBSJJCTNNT-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 AGAARN CCCCCOCCCCC 1693640 166869479 /nfs/dbraw/zinc/86/94/79/166869479.db2.gz AOPDRZXCEAKHHW-UHFFFAOYSA-N 0 0 158.285 3.383 50 0 AGAARN CCCCC[C@@](C)(O)CCC 2164102 166873619 /nfs/dbraw/zinc/87/36/19/166873619.db2.gz GDCOAKPWVJCNGI-JTQLQIEISA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN CCCCC[C@@H](O)CCCC 2032403 166873920 /nfs/dbraw/zinc/87/39/20/166873920.db2.gz SZMNDOUFZGODBR-JTQLQIEISA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN CCCCC[C@H](O)c1ccccc1 1687129 166876101 /nfs/dbraw/zinc/87/61/01/166876101.db2.gz SVCRDVHXRDRHCP-LBPRGKRZSA-N 0 0 178.275 3.300 50 0 in-vitro AGAARN CCCCC[C@H](O)CCCC 1765470 166876208 /nfs/dbraw/zinc/87/62/08/166876208.db2.gz SZMNDOUFZGODBR-SNVBAGLBSA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN CCCCN(CC)C(=O)[C@@H](C)CCC 15784527 166885068 /nfs/dbraw/zinc/88/50/68/166885068.db2.gz PBWCDRLOAGEEIB-NSHDSACASA-N 0 0 199.338 3.071 50 0 AGAARN CCCCN(CC)C(=O)C(CC)CC 6310340 166885133 /nfs/dbraw/zinc/88/51/33/166885133.db2.gz YHXXHHBNDWRCRU-UHFFFAOYSA-N 0 0 199.338 3.071 50 0 AGAARN CCCCNc1cc(F)cc(F)c1 19962005 166903010 /nfs/dbraw/zinc/90/30/10/166903010.db2.gz JNUDNWTYRIHNFY-UHFFFAOYSA-N 0 0 185.217 3.177 50 0 AGAARN CCCCNc1ccc(C)cc1F 20359884 166903459 /nfs/dbraw/zinc/90/34/59/166903459.db2.gz RJGVYPRAEPUIQR-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 AGAARN CCCCNc1cccc(F)c1 19920947 166903691 /nfs/dbraw/zinc/90/36/91/166903691.db2.gz QNKWPYNHNNUWQL-UHFFFAOYSA-N 0 0 167.227 3.038 50 0 AGAARN CCCCNc1ccc(F)cc1 19942455 166903724 /nfs/dbraw/zinc/90/37/24/166903724.db2.gz DDLVWYMKXCIZDS-UHFFFAOYSA-N 0 0 167.227 3.038 50 0 AGAARN CCCCOc1cc(F)cc(F)c1 44830787 166908839 /nfs/dbraw/zinc/90/88/39/166908839.db2.gz DXOWXCOJMHANEP-UHFFFAOYSA-N 0 0 186.201 3.144 50 0 AGAARN CCCCOc1cccc(F)c1F 16159593 166909782 /nfs/dbraw/zinc/90/97/82/166909782.db2.gz HYDIPEHDSUNHPA-UHFFFAOYSA-N 0 0 186.201 3.144 50 0 in-vitro AGAARN CCCCOc1ccc(N)cc1Cl 8730320 166910282 /nfs/dbraw/zinc/91/02/82/166910282.db2.gz PCNKHEBJBIHAIN-UHFFFAOYSA-N 0 0 199.681 3.101 50 0 AGAARN CCCCP(=O)(OCC)OCC 4352546 166910395 /nfs/dbraw/zinc/91/03/95/166910395.db2.gz KEOJOAVYGLGAIM-UHFFFAOYSA-N 0 0 194.211 3.053 50 0 in-vitro AGAARN CCCCOc1ccc(Cl)cc1N 8730350 166910664 /nfs/dbraw/zinc/91/06/64/166910664.db2.gz GPUKNLYKBYFQSP-UHFFFAOYSA-N 0 0 199.681 3.101 50 0 AGAARN CCCC[C@@H](C(C)=O)C(C)C 1691026 166911892 /nfs/dbraw/zinc/91/18/92/166911892.db2.gz LGWFXZVSAAZOQC-SNVBAGLBSA-N 0 0 156.269 3.038 50 0 in-vitro AGAARN CCCCSCCc1ccccn1 39431961 166912712 /nfs/dbraw/zinc/91/27/12/166912712.db2.gz YUWNNAGBXPWIBC-UHFFFAOYSA-N 0 0 195.331 3.157 50 0 AGAARN CCCCSC(C)(C)C 2166609 166913150 /nfs/dbraw/zinc/91/31/50/166913150.db2.gz XRYKNXGXIFPTKH-UHFFFAOYSA-N 0 0 146.299 3.318 50 0 AGAARN CCCCS[C@H](C)CC 2166614 166913285 /nfs/dbraw/zinc/91/32/85/166913285.db2.gz JEJBXIHZMUVILV-MRVPVSSYSA-N 0 0 146.299 3.318 50 0 AGAARN CCCCSc1cccc(O)c1 96373607 166913311 /nfs/dbraw/zinc/91/33/11/166913311.db2.gz JRZNJRDJCPPUIG-UHFFFAOYSA-N 0 0 182.288 3.284 50 0 AGAARN CCCC[C@@H](CC)CC[C@@H](C)O 1711255 166914235 /nfs/dbraw/zinc/91/42/35/166914235.db2.gz WYXKGYXADPUOOM-GHMZBOCLSA-N 0 0 172.312 3.364 50 0 in-vitro AGAARN CCCC[C@@H](CC)CC[C@H](C)O 1711257 166915123 /nfs/dbraw/zinc/91/51/23/166915123.db2.gz WYXKGYXADPUOOM-WDEREUQCSA-N 0 0 172.312 3.364 50 0 in-vitro AGAARN CCCC[C@H]1Cc2ccccc2C1=O 4977381 166928314 /nfs/dbraw/zinc/92/83/14/166928314.db2.gz AWYXNIWXOXKRDQ-NSHDSACASA-N 0 0 188.270 3.232 50 0 AGAARN CCCCc1ccsc1 2512476 166933681 /nfs/dbraw/zinc/93/36/81/166933681.db2.gz KPOCSQCZXMATFR-UHFFFAOYSA-N 0 0 140.251 3.091 50 0 in-vitro AGAARN CCCNc1ccc(F)c(Cl)c1 20429752 167004624 /nfs/dbraw/zinc/00/46/24/167004624.db2.gz ZKQXDGHOCZKSSM-UHFFFAOYSA-N 0 0 187.645 3.301 50 0 AGAARN CCCNc1ccc(C)c(C)c1 19920249 167004646 /nfs/dbraw/zinc/00/46/46/167004646.db2.gz IUUUZHVOTZWDBN-UHFFFAOYSA-N 0 0 163.264 3.125 50 0 in-vitro AGAARN CCCNc1ccc(OC)c(Cl)c1 19903586 167004743 /nfs/dbraw/zinc/00/47/43/167004743.db2.gz ILJQPVLLNZZNTJ-UHFFFAOYSA-N 0 0 199.681 3.171 50 0 AGAARN CCCNc1cc(C)cc(C)c1 19737770 167004978 /nfs/dbraw/zinc/00/49/78/167004978.db2.gz YYLLHTCECJVDFD-UHFFFAOYSA-N 0 0 163.264 3.125 50 0 AGAARN CCCNc1ccc(Cl)cc1 19921276 167005059 /nfs/dbraw/zinc/00/50/59/167005059.db2.gz PKLDFALGUIOLDX-UHFFFAOYSA-N 0 0 169.655 3.162 50 0 in-vitro AGAARN CCCNc1cccc(Cl)c1 19920477 167005940 /nfs/dbraw/zinc/00/59/40/167005940.db2.gz PUAWLYFOEYNUKP-UHFFFAOYSA-N 0 0 169.655 3.162 50 0 in-vitro AGAARN CCCNc1ccc(Cl)cc1F 37056672 167006262 /nfs/dbraw/zinc/00/62/62/167006262.db2.gz WRSZHBJQAAQAKJ-UHFFFAOYSA-N 0 0 187.645 3.301 50 0 AGAARN CCCNc1c(C)cc(C)cc1C 19737724 167006433 /nfs/dbraw/zinc/00/64/33/167006433.db2.gz IXYNECJLLRUEFZ-UHFFFAOYSA-N 0 0 177.291 3.434 50 0 AGAARN CCCNc1c(C)cccc1C 6920240 167006560 /nfs/dbraw/zinc/00/65/60/167006560.db2.gz JTYPATHQWVWUDX-UHFFFAOYSA-N 0 0 163.264 3.125 50 0 AGAARN CCCNc1ccc(Cl)c(C)c1 83340876 167007181 /nfs/dbraw/zinc/00/71/81/167007181.db2.gz SCWLJOBSLWCBFB-UHFFFAOYSA-N 0 0 183.682 3.470 50 0 AGAARN CCCNc1ccc(CC)cc1 19955531 167007212 /nfs/dbraw/zinc/00/72/12/167007212.db2.gz SMWOIILMBPVCEB-UHFFFAOYSA-N 0 0 163.264 3.071 50 0 in-vitro AGAARN CCCNc1ccc(C)c(Cl)c1 19737947 167007357 /nfs/dbraw/zinc/00/73/57/167007357.db2.gz JOJSLNVLFPWDCE-UHFFFAOYSA-N 0 0 183.682 3.470 50 0 AGAARN CCCNc1cc(C)ccc1C 6920241 167007378 /nfs/dbraw/zinc/00/73/78/167007378.db2.gz UUUCNDYWOCRNPT-UHFFFAOYSA-N 0 0 163.264 3.125 50 0 AGAARN CCCNc1cccc2cccnc12 19903727 167007863 /nfs/dbraw/zinc/00/78/63/167007863.db2.gz OEWPDALKKGDTMT-UHFFFAOYSA-N 0 0 186.258 3.057 50 0 AGAARN CCCNc1nc(C(C)(C)C)cs1 61714442 167007966 /nfs/dbraw/zinc/00/79/66/167007966.db2.gz QZJQOCFATIJXBA-UHFFFAOYSA-N 0 0 198.335 3.263 50 0 AGAARN CCCNc1cccc2ncccc12 19906884 167009063 /nfs/dbraw/zinc/00/90/63/167009063.db2.gz TUTDNXGYSBDFKR-UHFFFAOYSA-N 0 0 186.258 3.057 50 0 AGAARN CCCNc1ccccc1Cl 19738266 167009167 /nfs/dbraw/zinc/00/91/67/167009167.db2.gz HKWGYBJTIFPBHL-UHFFFAOYSA-N 0 0 169.655 3.162 50 0 AGAARN CCCOc1cc(C)c(Cl)cc1N 71454707 167016107 /nfs/dbraw/zinc/01/61/07/167016107.db2.gz IUVYNQCVKLXSFH-UHFFFAOYSA-N 0 0 199.681 3.019 50 0 AGAARN CCCOc1cc(C)cc(Cl)c1 261494292 167017423 /nfs/dbraw/zinc/01/74/23/167017423.db2.gz UJKWUNXSMOCIOF-UHFFFAOYSA-N 0 0 184.666 3.437 50 0 AGAARN CCCOc1ccc(Cl)cc1 39253802 167019136 /nfs/dbraw/zinc/01/91/36/167019136.db2.gz UTDHIUFCIMLKHK-UHFFFAOYSA-N 0 0 170.639 3.129 50 0 AGAARN CCCOc1cccc(C)c1C 90449106 167019194 /nfs/dbraw/zinc/01/91/94/167019194.db2.gz OXVZEOYNXOZOFP-UHFFFAOYSA-N 0 0 164.248 3.092 50 0 AGAARN CCCOc1ccc(C(=O)CC)cc1 2089062 167019615 /nfs/dbraw/zinc/01/96/15/167019615.db2.gz WRMLGNJEOPKSSD-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 in-vitro AGAARN CCCOc1ccc2ccccc2n1 32188785 167019823 /nfs/dbraw/zinc/01/98/23/167019823.db2.gz NNWTYSZJLCDUDC-UHFFFAOYSA-N 0 0 187.242 3.024 50 0 in-vitro AGAARN CCCOc1cccc(Cl)c1F 261493950 167020493 /nfs/dbraw/zinc/02/04/93/167020493.db2.gz MNOSCERLMAHLRO-UHFFFAOYSA-N 0 0 188.629 3.268 50 0 AGAARN CCCOc1ccccc1OCCC 1693322 167021093 /nfs/dbraw/zinc/02/10/93/167021093.db2.gz XUIKECLBCZBUCM-UHFFFAOYSA-N 0 0 194.274 3.264 50 0 AGAARN CCCOc1cccc(OCCC)c1 2522809 167021333 /nfs/dbraw/zinc/02/13/33/167021333.db2.gz UTFRNSPYRPYKDV-UHFFFAOYSA-N 0 0 194.274 3.264 50 0 in-vitro AGAARN CCCOc1ccccc1NC(C)C 35036968 167021541 /nfs/dbraw/zinc/02/15/41/167021541.db2.gz JAJJSWLCVJNMOF-UHFFFAOYSA-N 0 0 193.290 3.296 50 0 AGAARN CCCOc1cccc(Cl)c1 70233496 167022751 /nfs/dbraw/zinc/02/27/51/167022751.db2.gz JDJIOQZPGMROOT-UHFFFAOYSA-N 0 0 170.639 3.129 50 0 AGAARN CCCSc1ccc(C(C)=O)cc1 4659013 167023176 /nfs/dbraw/zinc/02/31/76/167023176.db2.gz GKOZDQSADYIDIG-UHFFFAOYSA-N 0 0 194.299 3.391 50 0 AGAARN CCCSC(=O)Nc1ccccc1 2166554 167023810 /nfs/dbraw/zinc/02/38/10/167023810.db2.gz YVEDOVQPNWRWPV-UHFFFAOYSA-N 0 0 195.287 3.362 50 0 AGAARN CCCSCc1ccccc1 36458808 167023950 /nfs/dbraw/zinc/02/39/50/167023950.db2.gz VGOPSINYHITXEF-UHFFFAOYSA-N 0 0 166.289 3.330 50 0 AGAARN CCCSCCSCCC 1635581 167023960 /nfs/dbraw/zinc/02/39/60/167023960.db2.gz NUFUGDJGRYGRTL-UHFFFAOYSA-N 0 0 178.366 3.273 50 0 AGAARN CCCSc1cccc(C)c1 32206086 167024485 /nfs/dbraw/zinc/02/44/85/167024485.db2.gz SPCYGDGCRULHKC-UHFFFAOYSA-N 0 0 166.289 3.497 50 0 AGAARN CCCSc1ccc(C)cc1 2173396 167024630 /nfs/dbraw/zinc/02/46/30/167024630.db2.gz IXOMJZNGYMCDGN-UHFFFAOYSA-N 0 0 166.289 3.497 50 0 AGAARN CCCSc1ccccc1OC 96024710 167024951 /nfs/dbraw/zinc/02/49/51/167024951.db2.gz VCSXGOFEROODCE-UHFFFAOYSA-N 0 0 182.288 3.197 50 0 AGAARN CCCSc1ccccc1 1704961 167024975 /nfs/dbraw/zinc/02/49/75/167024975.db2.gz NWYDLOBJQIJDGH-UHFFFAOYSA-N 0 0 152.262 3.189 50 0 AGAARN CCCSc1ccc(OC)cc1 39207066 167025025 /nfs/dbraw/zinc/02/50/25/167025025.db2.gz LGERTTXLZNHNAI-UHFFFAOYSA-N 0 0 182.288 3.197 50 0 AGAARN CCCSc1ccccc1C=O 39617811 167025101 /nfs/dbraw/zinc/02/51/01/167025101.db2.gz QHDWVRNYUHKOMT-UHFFFAOYSA-N 0 0 180.272 3.001 50 0 AGAARN CCC[C@@H](C(C)=O)c1ccccc1 1848432 167026270 /nfs/dbraw/zinc/02/62/70/167026270.db2.gz LQEVOFWEUZODAF-LBPRGKRZSA-N 0 0 176.259 3.159 50 0 AGAARN CCCSc1nc2ccccc2[nH]1 1669833 167026432 /nfs/dbraw/zinc/02/64/32/167026432.db2.gz BOXWEMKADONAQS-UHFFFAOYSA-N 0 0 192.287 3.065 50 0 in-vitro AGAARN CCCSc1nc2ccccc2o1 71773991 167026510 /nfs/dbraw/zinc/02/65/10/167026510.db2.gz VSIFURBEOHFLPZ-UHFFFAOYSA-N 0 0 193.271 3.330 50 0 AGAARN CCC[C@@H](C)C(=O)[C@@H](C)CC 2166565 167028729 /nfs/dbraw/zinc/02/87/29/167028729.db2.gz HIYIOWIWNUWNKQ-DTWKUNHWSA-N 0 0 156.269 3.038 50 0 AGAARN CCC[C@@H](C)CC(C)C 2034526 167029823 /nfs/dbraw/zinc/02/98/23/167029823.db2.gz AUKVIBNBLXQNIZ-SECBINFHSA-N 0 0 128.259 3.469 50 0 in-vitro AGAARN CCC[C@@H](C)C(=O)[C@H](C)CC 2166568 167030202 /nfs/dbraw/zinc/03/02/02/167030202.db2.gz HIYIOWIWNUWNKQ-RKDXNWHRSA-N 0 0 156.269 3.038 50 0 AGAARN CCC[C@@H](C)C(=O)Nc1ccccc1 6779183 167030611 /nfs/dbraw/zinc/03/06/11/167030611.db2.gz RDAIABMZGRAFCF-SNVBAGLBSA-N 0 0 191.274 3.061 50 0 AGAARN CCC[C@@H](C)COc1ccccc1N 14629122 167031506 /nfs/dbraw/zinc/03/15/06/167031506.db2.gz YAEPFVKWZBHVMH-SNVBAGLBSA-N 0 0 193.290 3.084 50 0 AGAARN CCC[C@@H](C)Nc1ccccc1F 19944766 167034718 /nfs/dbraw/zinc/03/47/18/167034718.db2.gz JJXBUHWHDZUPPP-SECBINFHSA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@@H](C)[C@@H](C)CC 1606156 167035657 /nfs/dbraw/zinc/03/56/57/167035657.db2.gz MAKRYGRRIKSDES-DTWKUNHWSA-N 0 0 128.259 3.469 50 0 endogenous,in-man AGAARN CCC[C@@H](C)Nc1cccc(OC)c1 19964197 167036536 /nfs/dbraw/zinc/03/65/36/167036536.db2.gz NPRLLOFUHBQGOV-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@@H](C)Nc1ccc(F)cc1 19942484 167036799 /nfs/dbraw/zinc/03/67/99/167036799.db2.gz CRZFLRYHKKTVEF-SECBINFHSA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@@H](C)Nc1cccc(F)c1 19920974 167037009 /nfs/dbraw/zinc/03/70/09/167037009.db2.gz FWCQUHBCSWWWBA-SECBINFHSA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@@H](C)Nc1ccccc1OC 19902107 167037081 /nfs/dbraw/zinc/03/70/81/167037081.db2.gz JKLFJKPIJJTQEE-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@@H](C)Nc1ccc(OC)cc1 19964890 167037112 /nfs/dbraw/zinc/03/71/12/167037112.db2.gz RJRVFFDCNPFSQE-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@@H](C)Nc1ccccc1 19879644 167037222 /nfs/dbraw/zinc/03/72/22/167037222.db2.gz HULIKQJHXKLBMI-SNVBAGLBSA-N 0 0 163.264 3.287 50 0 in-vitro AGAARN CCC[C@@H](C)[C@H](O)c1ccccc1 5225365 167037696 /nfs/dbraw/zinc/03/76/96/167037696.db2.gz AKMRXUUGAJOMFO-PWSUYJOCSA-N 0 0 178.275 3.156 50 0 AGAARN CCC[C@@H](C)c1ccc(O)cc1 1586324 167037988 /nfs/dbraw/zinc/03/79/88/167037988.db2.gz JTHGIRIGZAGNOX-SECBINFHSA-N 0 0 164.248 3.296 50 0 AGAARN CCC[C@@H](CC)C[C@@H](CC)CO 32216428 167038666 /nfs/dbraw/zinc/03/86/66/167038666.db2.gz MPSSVYBWYAOYHH-GHMZBOCLSA-N 0 0 172.312 3.221 50 0 AGAARN CCC[C@@H](C)[C@H](C)CC 1606158 167038852 /nfs/dbraw/zinc/03/88/52/167038852.db2.gz MAKRYGRRIKSDES-RKDXNWHRSA-N 0 0 128.259 3.469 50 0 endogenous,in-man AGAARN CCC[C@@H](CC)C[C@H](CC)CO 32216434 167039376 /nfs/dbraw/zinc/03/93/76/167039376.db2.gz MPSSVYBWYAOYHH-MNOVXSKESA-N 0 0 172.312 3.221 50 0 AGAARN CCC[C@@H](C)[C@@H](O)c1ccccc1 2509969 167040171 /nfs/dbraw/zinc/04/01/71/167040171.db2.gz AKMRXUUGAJOMFO-ZYHUDNBSSA-N 0 0 178.275 3.156 50 0 AGAARN CCC[C@@H](C)c1ccccc1O 1640041 167040239 /nfs/dbraw/zinc/04/02/39/167040239.db2.gz ROMXEVFSCNLHAB-SECBINFHSA-N 0 0 164.248 3.296 50 0 AGAARN CCC[C@@H](O)c1ccc(Cl)cc1 394413 167049857 /nfs/dbraw/zinc/04/98/57/167049857.db2.gz HAELFEDVTLKJMU-SNVBAGLBSA-N 0 0 184.666 3.174 50 0 in-vitro AGAARN CCC[C@@H]([C@H](O)CC)[Si](C)(C)C 169827523 167050057 /nfs/dbraw/zinc/05/00/57/167050057.db2.gz LCSOLXAJYGYYKM-ZJUUUORDSA-N 0 0 188.387 3.266 50 0 AGAARN CCC[C@@H](O)c1ccccc1Cl 2042335 167050772 /nfs/dbraw/zinc/05/07/72/167050772.db2.gz VASJARALQVZALI-SNVBAGLBSA-N 0 0 184.666 3.174 50 0 AGAARN CCC[C@@H]([C@@H](O)CC)[Si](C)(C)C 169827528 167051490 /nfs/dbraw/zinc/05/14/90/167051490.db2.gz LCSOLXAJYGYYKM-UWVGGRQHSA-N 0 0 188.387 3.266 50 0 AGAARN CCC[C@@H]1CCc2ccccc2C1=O 43648535 167052290 /nfs/dbraw/zinc/05/22/90/167052290.db2.gz NEIXTUUIVUTILQ-LLVKDONJSA-N 0 0 188.270 3.232 50 0 AGAARN CCC[C@@H]1CCCC[C@@H]1OCC 45027861 167053521 /nfs/dbraw/zinc/05/35/21/167053521.db2.gz NXNDAIVXGFTJFH-MNOVXSKESA-N 0 0 170.296 3.382 50 0 AGAARN CCC[C@@H]1CCCC[C@H]1OCC 45027863 167053744 /nfs/dbraw/zinc/05/37/44/167053744.db2.gz NXNDAIVXGFTJFH-GHMZBOCLSA-N 0 0 170.296 3.382 50 0 AGAARN CCC[C@@H]1CCc2ccccc2N1 38973396 167053837 /nfs/dbraw/zinc/05/38/37/167053837.db2.gz RTQBHSJQNWVSGE-LLVKDONJSA-N 0 0 175.275 3.213 50 0 in-vitro AGAARN CCC[C@@](C)(Cl)CC 2528225 167060144 /nfs/dbraw/zinc/06/01/44/167060144.db2.gz UTKDCNDVTOWUHW-ZETCQYMHSA-N 0 0 134.650 3.194 50 0 AGAARN CCC[C@H](C(C)=O)c1ccccc1 5560821 167062425 /nfs/dbraw/zinc/06/24/25/167062425.db2.gz LQEVOFWEUZODAF-GFCCVEGCSA-N 0 0 176.259 3.159 50 0 AGAARN CCC[C@H](C)C(=O)[C@@H](C)CC 2166567 167063577 /nfs/dbraw/zinc/06/35/77/167063577.db2.gz HIYIOWIWNUWNKQ-IUCAKERBSA-N 0 0 156.269 3.038 50 0 AGAARN CCC[C@H](C)C(=O)[C@H](C)CC 2166569 167063713 /nfs/dbraw/zinc/06/37/13/167063713.db2.gz HIYIOWIWNUWNKQ-BDAKNGLRSA-N 0 0 156.269 3.038 50 0 AGAARN CCC[C@H](C)C(=O)Nc1ccccc1 6779244 167064175 /nfs/dbraw/zinc/06/41/75/167064175.db2.gz RDAIABMZGRAFCF-JTQLQIEISA-N 0 0 191.274 3.061 50 0 AGAARN CCC[C@H](C)CC(C)C 2034528 167064209 /nfs/dbraw/zinc/06/42/09/167064209.db2.gz AUKVIBNBLXQNIZ-VIFPVBQESA-N 0 0 128.259 3.469 50 0 in-vitro AGAARN CCC[C@H](C)COc1ccccc1N 14629124 167068819 /nfs/dbraw/zinc/06/88/19/167068819.db2.gz YAEPFVKWZBHVMH-JTQLQIEISA-N 0 0 193.290 3.084 50 0 AGAARN CCC[C@H](C)Nc1cccc(F)c1 19920976 167069966 /nfs/dbraw/zinc/06/99/66/167069966.db2.gz FWCQUHBCSWWWBA-VIFPVBQESA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@H](C)Nc1ccc(F)cc1 19942486 167069989 /nfs/dbraw/zinc/06/99/89/167069989.db2.gz CRZFLRYHKKTVEF-VIFPVBQESA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@H](C)Nc1cccc(OC)c1 19964198 167070170 /nfs/dbraw/zinc/07/01/70/167070170.db2.gz NPRLLOFUHBQGOV-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@H](C)Nc1ccccc1OC 19902109 167070594 /nfs/dbraw/zinc/07/05/94/167070594.db2.gz JKLFJKPIJJTQEE-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@H](C)Nc1ccc(OC)cc1 19964891 167071146 /nfs/dbraw/zinc/07/11/46/167071146.db2.gz RJRVFFDCNPFSQE-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN CCC[C@H](C)Nc1ccccc1F 19944769 167071614 /nfs/dbraw/zinc/07/16/14/167071614.db2.gz JJXBUHWHDZUPPP-VIFPVBQESA-N 0 0 181.254 3.426 50 0 AGAARN CCC[C@H](C)Nc1ccccc1 19879648 167071683 /nfs/dbraw/zinc/07/16/83/167071683.db2.gz HULIKQJHXKLBMI-JTQLQIEISA-N 0 0 163.264 3.287 50 0 in-vitro AGAARN CCC[C@H](C)[C@@H](C)CC 1606157 167073139 /nfs/dbraw/zinc/07/31/39/167073139.db2.gz MAKRYGRRIKSDES-IUCAKERBSA-N 0 0 128.259 3.469 50 0 endogenous,in-man AGAARN CCC[C@H](C)c1ccc(O)cc1 2041186 167073151 /nfs/dbraw/zinc/07/31/51/167073151.db2.gz JTHGIRIGZAGNOX-VIFPVBQESA-N 0 0 164.248 3.296 50 0 AGAARN CCC[C@H](C)[C@H](C)CC 1606159 167073313 /nfs/dbraw/zinc/07/33/13/167073313.db2.gz MAKRYGRRIKSDES-BDAKNGLRSA-N 0 0 128.259 3.469 50 0 endogenous,in-man AGAARN CCC[C@H](C)[C@H](O)c1ccccc1 5225370 167073410 /nfs/dbraw/zinc/07/34/10/167073410.db2.gz AKMRXUUGAJOMFO-JQWIXIFHSA-N 0 0 178.275 3.156 50 0 AGAARN CCC[C@H](C)[C@@H](O)c1ccccc1 5225376 167073653 /nfs/dbraw/zinc/07/36/53/167073653.db2.gz AKMRXUUGAJOMFO-CMPLNLGQSA-N 0 0 178.275 3.156 50 0 AGAARN CCC[C@H](C)c1ccccc1O 2163562 167074974 /nfs/dbraw/zinc/07/49/74/167074974.db2.gz ROMXEVFSCNLHAB-VIFPVBQESA-N 0 0 164.248 3.296 50 0 AGAARN CCC[C@H](CC)C[C@H](CC)CO 32216437 167075334 /nfs/dbraw/zinc/07/53/34/167075334.db2.gz MPSSVYBWYAOYHH-QWRGUYRKSA-N 0 0 172.312 3.221 50 0 AGAARN CCC[C@H](CC)C[C@@H](CC)CO 32216431 167076717 /nfs/dbraw/zinc/07/67/17/167076717.db2.gz MPSSVYBWYAOYHH-WDEREUQCSA-N 0 0 172.312 3.221 50 0 AGAARN CCC[C@H](O)c1ccc(Cl)cc1 2164141 167084765 /nfs/dbraw/zinc/08/47/65/167084765.db2.gz HAELFEDVTLKJMU-JTQLQIEISA-N 0 0 184.666 3.174 50 0 in-vitro AGAARN CCC[C@H]([C@@H](O)CC)[Si](C)(C)C 169827530 167087695 /nfs/dbraw/zinc/08/76/95/167087695.db2.gz LCSOLXAJYGYYKM-VHSXEESVSA-N 0 0 188.387 3.266 50 0 AGAARN CCC[C@H](O)c1ccccc1Cl 1711244 167087824 /nfs/dbraw/zinc/08/78/24/167087824.db2.gz VASJARALQVZALI-JTQLQIEISA-N 0 0 184.666 3.174 50 0 AGAARN CCC[C@H]1CCCC[C@@H]1OCC 45027862 167088454 /nfs/dbraw/zinc/08/84/54/167088454.db2.gz NXNDAIVXGFTJFH-QWRGUYRKSA-N 0 0 170.296 3.382 50 0 AGAARN CCC[C@H]1CCCC[C@H]1OCC 45027864 167088819 /nfs/dbraw/zinc/08/88/19/167088819.db2.gz NXNDAIVXGFTJFH-WDEREUQCSA-N 0 0 170.296 3.382 50 0 AGAARN CCC[C@H]1CCc2ccccc2C1=O 43648537 167089104 /nfs/dbraw/zinc/08/91/04/167089104.db2.gz NEIXTUUIVUTILQ-NSHDSACASA-N 0 0 188.270 3.232 50 0 AGAARN CCC[C@H]1CCc2ccccc2N1 38973397 167089180 /nfs/dbraw/zinc/08/91/80/167089180.db2.gz RTQBHSJQNWVSGE-NSHDSACASA-N 0 0 175.275 3.213 50 0 in-vitro AGAARN CCC[C@H]([C@H](O)CC)[Si](C)(C)C 169827525 167089221 /nfs/dbraw/zinc/08/92/21/167089221.db2.gz LCSOLXAJYGYYKM-NXEZZACHSA-N 0 0 188.387 3.266 50 0 AGAARN CCC[C@](C)(Cl)CC 71795179 167094903 /nfs/dbraw/zinc/09/49/03/167094903.db2.gz UTKDCNDVTOWUHW-SSDOTTSWSA-N 0 0 134.650 3.194 50 0 AGAARN CCCc1c(C)[nH]c2ccccc12 1640019 167097678 /nfs/dbraw/zinc/09/76/78/167097678.db2.gz GIBILVCRUAOSDE-UHFFFAOYSA-N 0 0 173.259 3.429 50 0 in-vitro AGAARN CCCc1cc(Cl)nc(CCC)n1 37413257 167100499 /nfs/dbraw/zinc/10/04/99/167100499.db2.gz ZOKNMAFDUFSVPS-UHFFFAOYSA-N 0 0 198.697 3.035 50 0 AGAARN CCCc1ccc(NC(C)C)cc1 19984866 167102383 /nfs/dbraw/zinc/10/23/83/167102383.db2.gz PRFAXJBTCFICSJ-UHFFFAOYSA-N 0 0 177.291 3.459 50 0 AGAARN CCCc1cc2ccccc2o1 1225162 167103052 /nfs/dbraw/zinc/10/30/52/167103052.db2.gz UKYIWGPUGDLWFB-UHFFFAOYSA-N 0 0 160.216 3.385 50 0 AGAARN CCCc1ccc(C(=O)CC)cc1 2576202 167103527 /nfs/dbraw/zinc/10/35/27/167103527.db2.gz FDSYYILHBJMPTN-UHFFFAOYSA-N 0 0 176.259 3.232 50 0 in-vitro AGAARN CCCc1ccc(N)c2ccccc12 85394286 167103868 /nfs/dbraw/zinc/10/38/68/167103868.db2.gz LCMSCGHUSKOOSA-UHFFFAOYSA-N 0 0 185.270 3.375 50 0 AGAARN CCCc1ccc(Cl)cc1 2562413 167103991 /nfs/dbraw/zinc/10/39/91/167103991.db2.gz QXQAPNSHUJORMC-UHFFFAOYSA-N 0 0 154.640 3.293 50 0 in-vitro AGAARN CCCc1ccc(Br)cc1 1627242 167104166 /nfs/dbraw/zinc/10/41/66/167104166.db2.gz NUPWGLKBGVNSJX-UHFFFAOYSA-N 0 0 199.091 3.402 50 0 in-vitro AGAARN CCCc1ccc(C(=O)C(C)C)cc1 32008281 167104479 /nfs/dbraw/zinc/10/44/79/167104479.db2.gz JPYAWFPFHVJXHN-UHFFFAOYSA-N 0 0 190.286 3.478 50 0 in-vitro AGAARN CCCc1ccsc1C 33952120 167105704 /nfs/dbraw/zinc/10/57/04/167105704.db2.gz WACBPVASTREVAF-UHFFFAOYSA-N 0 0 140.251 3.009 50 0 in-vitro AGAARN CCCc1ccc2c(c1)C(=O)CCC2 54741788 167106030 /nfs/dbraw/zinc/10/60/30/167106030.db2.gz DTOWBDFQYGGQAB-UHFFFAOYSA-N 0 0 188.270 3.158 50 0 AGAARN CCCc1cccc(C(C)C)c1O 22061642 167106777 /nfs/dbraw/zinc/10/67/77/167106777.db2.gz JNTNBZKUWHRIGW-UHFFFAOYSA-N 0 0 178.275 3.468 50 0 in-vitro AGAARN CCCc1cccc(Br)c1 81127870 167106996 /nfs/dbraw/zinc/10/69/96/167106996.db2.gz CXRVLYOHAQORCT-UHFFFAOYSA-N 0 0 199.091 3.402 50 0 in-vitro AGAARN CCCc1ccc2cc(O)ccc2c1 6130133 167107153 /nfs/dbraw/zinc/10/71/53/167107153.db2.gz AWQKULXTGASLSW-UHFFFAOYSA-N 0 0 186.254 3.498 50 0 in-vitro AGAARN CCCc1cccc(C(C)C)c1N 90423931 167108176 /nfs/dbraw/zinc/10/81/76/167108176.db2.gz GUTYRTITNMKJBT-UHFFFAOYSA-N 0 0 177.291 3.345 50 0 in-vitro AGAARN CCCc1ccccc1NC(C)C 36974760 167108271 /nfs/dbraw/zinc/10/82/71/167108271.db2.gz XIFDTNDLTCYGGE-UHFFFAOYSA-N 0 0 177.291 3.459 50 0 AGAARN CCCc1nc2ccccc2s1 39222229 167112030 /nfs/dbraw/zinc/11/20/30/167112030.db2.gz ZVTBXGSHAYDNOP-UHFFFAOYSA-N 0 0 177.272 3.249 50 0 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CCN(CC)c1ccc(C)cc1Cl 409830 167173649 /nfs/dbraw/zinc/17/36/49/167173649.db2.gz JGGGYRMCQJQTHM-UHFFFAOYSA-N 0 0 197.709 3.495 50 0 AGAARN CCN(CC)c1cc(Cl)ccc1C 409831 167174846 /nfs/dbraw/zinc/17/48/46/167174846.db2.gz OGXAIKUDAHSSBC-UHFFFAOYSA-N 0 0 197.709 3.495 50 0 AGAARN CCN(CC)c1ccccc1Cl 2522842 167176658 /nfs/dbraw/zinc/17/66/58/167176658.db2.gz OQRCDIPTOADXMP-UHFFFAOYSA-N 0 0 183.682 3.186 50 0 in-vitro AGAARN CCN1Cc2cc3ccccc3cc2C1 1251733 167227160 /nfs/dbraw/zinc/22/71/60/167227160.db2.gz FNGJFVQVJHHPHY-UHFFFAOYSA-N 0 0 197.281 3.175 50 0 AGAARN CCNc1c(C)cccc1Cl 85387775 167304832 /nfs/dbraw/zinc/30/48/32/167304832.db2.gz ZTXMIFIAUXVBMC-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 AGAARN CCNc1cc(Cl)ccc1Cl 19772221 167305787 /nfs/dbraw/zinc/30/57/87/167305787.db2.gz CENDNMFHRRPMJG-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1c(Cl)cccc1Cl 41571470 167306164 /nfs/dbraw/zinc/30/61/64/167306164.db2.gz FMIYOUUEDNUNBC-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1cc(Cl)ccc1C 19875322 167306554 /nfs/dbraw/zinc/30/65/54/167306554.db2.gz VPAZSLBPKFJCCK-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 AGAARN CCNc1cc(C)c(Cl)cc1OC 19904295 167306808 /nfs/dbraw/zinc/30/68/08/167306808.db2.gz YUXDOEANEVUJLK-UHFFFAOYSA-N 0 0 199.681 3.089 50 0 AGAARN CCNc1cc(Cl)cc(Cl)c1 19911050 167307051 /nfs/dbraw/zinc/30/70/51/167307051.db2.gz UGXXPACFCQWAPG-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1cccc(Cl)c1Cl 20245785 167308325 /nfs/dbraw/zinc/30/83/25/167308325.db2.gz BJHDRDSESRROKS-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1ccc(Cl)c(Cl)c1 19772210 167308421 /nfs/dbraw/zinc/30/84/21/167308421.db2.gz AUKQGMBZOYBQCU-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1ccccc1C(C)C 19907299 167308491 /nfs/dbraw/zinc/30/84/91/167308491.db2.gz AQWCANJYAVHHSH-UHFFFAOYSA-N 0 0 163.264 3.242 50 0 AGAARN CCNc1ccc(Cl)cc1C 20095206 167308653 /nfs/dbraw/zinc/30/86/53/167308653.db2.gz DCDBOBJSOGTFTF-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 AGAARN CCNc1ccc(Cl)cc1Cl 19772232 167308728 /nfs/dbraw/zinc/30/87/28/167308728.db2.gz XPCHQESFRULWBG-UHFFFAOYSA-N 0 0 190.073 3.425 50 0 in-vitro AGAARN CCNc1cccc(C(F)(F)F)c1 19772299 167309251 /nfs/dbraw/zinc/30/92/51/167309251.db2.gz NKVRBCWUWUEDLT-UHFFFAOYSA-N 0 0 189.180 3.137 50 0 AGAARN CCNc1cccc2ccccc12 1648151 167309255 /nfs/dbraw/zinc/30/92/55/167309255.db2.gz KDFFXYVOTKKBDI-UHFFFAOYSA-N 0 0 171.243 3.272 50 0 in-vitro AGAARN CCNc1ccccc1C(C)(C)C 32007062 167310003 /nfs/dbraw/zinc/31/00/03/167310003.db2.gz FFEJLRPCIUMIBB-UHFFFAOYSA-N 0 0 177.291 3.416 50 0 in-vitro AGAARN CCNc1cccc(Cl)c1C 19905519 167310074 /nfs/dbraw/zinc/31/00/74/167310074.db2.gz VBWPVOYFHBRRDY-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 in-vitro AGAARN CCNc1ccc2ccccc2c1 1597850 167310632 /nfs/dbraw/zinc/31/06/32/167310632.db2.gz AHEJURHRYJPYST-UHFFFAOYSA-N 0 0 171.243 3.272 50 0 in-vitro AGAARN CCNc1nc2c(C)cccc2s1 3259286 167311696 /nfs/dbraw/zinc/31/16/96/167311696.db2.gz GZEPBFKXMZBPFQ-UHFFFAOYSA-N 0 0 192.287 3.037 50 0 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CC[C@H](C)Oc1cc(Cl)ccc1N 51609147 167623181 /nfs/dbraw/zinc/62/31/81/167623181.db2.gz XSCFLOFDSYWITQ-ZETCQYMHSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@H](C)Oc1ccc(Cl)cc1N 8730352 167623433 /nfs/dbraw/zinc/62/34/33/167623433.db2.gz GUHVVAQALWMJDR-ZETCQYMHSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@H](C)Oc1ccc(N)cc1Cl 8730322 167624217 /nfs/dbraw/zinc/62/42/17/167624217.db2.gz AMGRWHTUTWTUSF-ZETCQYMHSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@H](C)[C@@H](C)CC 1699555 167626809 /nfs/dbraw/zinc/62/68/09/167626809.db2.gz RNTWWGNZUXGTAX-YUMQZZPRSA-N 0 0 114.232 3.079 50 0 AGAARN CC[C@H](C)c1ccc(C=O)cc1 70187360 167632949 /nfs/dbraw/zinc/63/29/49/167632949.db2.gz IWOPTUDRCTVKBD-VIFPVBQESA-N 0 0 162.232 3.013 50 0 AGAARN CC[C@H](C)c1ccc(NC(C)=O)cc1 60684 167633805 /nfs/dbraw/zinc/63/38/05/167633805.db2.gz JKXFRPRYOUDIED-VIFPVBQESA-N 0 0 191.274 3.159 50 0 AGAARN CC[C@H]1/C=C\CCCCC(=O)C1 101037679 167673247 /nfs/dbraw/zinc/67/32/47/167673247.db2.gz GULVYBMJTZMMQY-BXKUYDPTSA-N 0 0 166.264 3.102 50 0 AGAARN CC[C@H]1CCC[C@@H](C)C1 2034450 167682069 /nfs/dbraw/zinc/68/20/69/167682069.db2.gz UDDVMPHNQKRNNS-BDAKNGLRSA-N 0 0 126.243 3.223 50 0 in-vitro AGAARN CC[C@]1(C)CCc2ccccc2C1=O 71773279 167710787 /nfs/dbraw/zinc/71/07/87/167710787.db2.gz QTXDHDMDTNNZQJ-CYBMUJFWSA-N 0 0 188.270 3.232 50 0 AGAARN CCc1c([C@@H](C)O)oc2ccccc12 21953026 167722175 /nfs/dbraw/zinc/72/21/75/167722175.db2.gz AHPXQPLQXPMPKN-MRVPVSSYSA-N 0 0 190.242 3.049 50 0 in-vitro AGAARN CCc1ccc2oc(C(C)=O)cc2c1 20389970 167746564 /nfs/dbraw/zinc/74/65/64/167746564.db2.gz ZTQLIWJTNUYYNC-UHFFFAOYSA-N 0 0 188.226 3.198 50 0 AGAARN CCc1ccc2cc(O)ccc2c1 21986522 167747409 /nfs/dbraw/zinc/74/74/09/167747409.db2.gz UMFMPNDTINUJER-UHFFFAOYSA-N 0 0 172.227 3.108 50 0 in-vitro AGAARN CCc1ccc2nccc(Cl)c2c1 32099450 167747721 /nfs/dbraw/zinc/74/77/21/167747721.db2.gz VJTORLKSKVWEGQ-UHFFFAOYSA-N 0 0 191.661 3.451 50 0 in-vitro AGAARN CCc1cccc(NCC(C)C)c1 19962107 167750972 /nfs/dbraw/zinc/75/09/72/167750972.db2.gz ZKNKOYMIMINUBW-UHFFFAOYSA-N 0 0 177.291 3.317 50 0 AGAARN CCc1cccc([C@H](C)CC)c1N 2165084 167751401 /nfs/dbraw/zinc/75/14/01/167751401.db2.gz ZZWRNKKMYDEAIK-SECBINFHSA-N 0 0 177.291 3.345 50 0 AGAARN CCc1cccc2cc(OC)ccc12 2143410 167752542 /nfs/dbraw/zinc/75/25/42/167752542.db2.gz ZWHXIACBBBVCQL-UHFFFAOYSA-N 0 0 186.254 3.411 50 0 AGAARN CCc1ccccc1NCC(C)C 19956410 167753551 /nfs/dbraw/zinc/75/35/51/167753551.db2.gz FEKVYSYLZCWFDO-UHFFFAOYSA-N 0 0 177.291 3.317 50 0 AGAARN CCc1onc2ccc(Cl)cc12 98179417 167793055 /nfs/dbraw/zinc/79/30/55/167793055.db2.gz JCCXXFJYBMMSQH-UHFFFAOYSA-N 0 0 181.622 3.044 50 0 AGAARN CCc1sc2ccccc2c1C=O 75579920 167794453 /nfs/dbraw/zinc/79/44/53/167794453.db2.gz UWJLUCSEPRXAGO-UHFFFAOYSA-N 0 0 190.267 3.276 50 0 AGAARN CCn1ccc2ccccc2c1=S 2571645 167805142 /nfs/dbraw/zinc/80/51/42/167805142.db2.gz ORSJJUWEQKGJJJ-UHFFFAOYSA-N 0 0 189.283 3.391 50 0 AGAARN CNc1c(Cl)cccc1Cl 34329731 168062223 /nfs/dbraw/zinc/06/22/23/168062223.db2.gz FRJFKKCYRHRKRP-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 in-vitro AGAARN CNc1cc(C(C)C)ccc1C 1692498 168063870 /nfs/dbraw/zinc/06/38/70/168063870.db2.gz OLZOMDFJRJXSBO-UHFFFAOYSA-N 0 0 163.264 3.160 50 0 in-vitro AGAARN CNc1cc(Cl)ccc1Cl 20038813 168065553 /nfs/dbraw/zinc/06/55/53/168065553.db2.gz NENSBLLVKCAPRI-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 AGAARN CNc1ccc(-c2ccccc2)cc1 5141003 168065703 /nfs/dbraw/zinc/06/57/03/168065703.db2.gz UUYJYDILAMMXGM-UHFFFAOYSA-N 0 0 183.254 3.395 50 0 in-vitro AGAARN CNc1cc(Cl)cc(Cl)c1 20046775 168065765 /nfs/dbraw/zinc/06/57/65/168065765.db2.gz JTUADIPAALOMFL-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 in-vitro AGAARN CNc1ccc2c(c1)Cc1ccccc1-2 1385175 168067418 /nfs/dbraw/zinc/06/74/18/168067418.db2.gz BHCLAVVCSLBFHS-UHFFFAOYSA-N 0 0 195.265 3.300 50 0 AGAARN CNc1cccc(Cl)c1Cl 397570 168067584 /nfs/dbraw/zinc/06/75/84/168067584.db2.gz GWLLSHKYKAHDFV-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 in-vitro AGAARN CNc1ccccc1C(C)(C)C 32006248 168067888 /nfs/dbraw/zinc/06/78/88/168067888.db2.gz DHQJBOWJBHNPIF-UHFFFAOYSA-N 0 0 163.264 3.026 50 0 AGAARN CNc1ccccc1Cc1ccccc1 1225196 168068093 /nfs/dbraw/zinc/06/80/93/168068093.db2.gz NRLRYMMORWSFTE-UHFFFAOYSA-N 0 0 197.281 3.319 50 0 AGAARN CNc1ccccc1-c1ccccc1 20039990 168068443 /nfs/dbraw/zinc/06/84/43/168068443.db2.gz CARILLOXVAEKID-UHFFFAOYSA-N 0 0 183.254 3.395 50 0 in-vitro AGAARN COC(C)(C)CC(C)=C(C)C 45070333 168139680 /nfs/dbraw/zinc/13/96/80/168139680.db2.gz HCQOSDPYOCSKTR-UHFFFAOYSA-N 0 0 156.269 3.158 50 0 AGAARN COC(C)(C)[C@H](C)C(C)=C(C)C 45070331 168140321 /nfs/dbraw/zinc/14/03/21/168140321.db2.gz HWCHHFSTNGCWCE-SNVBAGLBSA-N 0 0 170.296 3.404 50 0 AGAARN COC(C)(C)[C@@H](C)C(C)=C(C)C 45070328 168141325 /nfs/dbraw/zinc/14/13/25/168141325.db2.gz HWCHHFSTNGCWCE-JTQLQIEISA-N 0 0 170.296 3.404 50 0 AGAARN COC(c1ccccc1)c1ccccc1 1555275 168142873 /nfs/dbraw/zinc/14/28/73/168142873.db2.gz IBNWKIKUJJNBKG-UHFFFAOYSA-N 0 0 198.265 3.422 50 0 AGAARN COC1(c2ccccc2)CCCC1 3121844 168144380 /nfs/dbraw/zinc/14/43/80/168144380.db2.gz PRCTXEMAQDYUNN-UHFFFAOYSA-N 0 0 176.259 3.102 50 0 AGAARN COCc1c(Cl)cccc1Cl 388093 168193186 /nfs/dbraw/zinc/19/31/86/168193186.db2.gz QBKBHXIQLAMKOB-UHFFFAOYSA-N 0 0 191.057 3.140 50 0 in-vitro AGAARN COCc1ccc(C(C)(C)C)cc1 2173789 168194725 /nfs/dbraw/zinc/19/47/25/168194725.db2.gz PNMIQNQBKODIPP-UHFFFAOYSA-N 0 0 178.275 3.131 50 0 AGAARN CO[C@@H]1CCSC1=C1CCCCC1 43198844 168208116 /nfs/dbraw/zinc/20/81/16/168208116.db2.gz WGFHXSAMNKKYFI-SNVBAGLBSA-N 0 0 198.331 3.357 50 0 AGAARN CO[C@@H]1C[C@@]23C=CC=C[C@]12CCCC3 230111603 168209331 /nfs/dbraw/zinc/20/93/31/168209331.db2.gz MWEFSHBAUPYIQH-AGIUHOORSA-N 0 0 190.286 3.078 50 0 AGAARN CO[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 4829970 168209439 /nfs/dbraw/zinc/20/94/39/168209439.db2.gz JDGJLPHFRJNJMN-GMTAPVOTSA-N 0 0 170.296 3.094 50 0 endogenous,in-man AGAARN CO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 4829971 168209895 /nfs/dbraw/zinc/20/98/95/168209895.db2.gz JDGJLPHFRJNJMN-HBNTYKKESA-N 0 0 170.296 3.094 50 0 endogenous,in-man AGAARN CO[C@@H]1C[C@@]23C=CC=C[C@@]12CCCC3 104928427 168210497 /nfs/dbraw/zinc/21/04/97/168210497.db2.gz MWEFSHBAUPYIQH-FRRDWIJNSA-N 0 0 190.286 3.078 50 0 AGAARN CO[C@@H]1C[C@]23C=CC=C[C@]12CCCC3 44607950 168210901 /nfs/dbraw/zinc/21/09/01/168210901.db2.gz MWEFSHBAUPYIQH-UPJWGTAASA-N 0 0 190.286 3.078 50 0 AGAARN CO[C@@](C)(c1ccccc1)C(C)C 2170661 168211537 /nfs/dbraw/zinc/21/15/37/168211537.db2.gz HZULKFOJQLBWMA-GFCCVEGCSA-N 0 0 178.275 3.204 50 0 AGAARN CO[C@H]1CCSC1=C1CCCCC1 43198845 168218532 /nfs/dbraw/zinc/21/85/32/168218532.db2.gz WGFHXSAMNKKYFI-JTQLQIEISA-N 0 0 198.331 3.357 50 0 AGAARN CO[C@](C)(c1ccccc1)C(C)C 2170659 168222146 /nfs/dbraw/zinc/22/21/46/168222146.db2.gz HZULKFOJQLBWMA-LBPRGKRZSA-N 0 0 178.275 3.204 50 0 AGAARN COc1c(C)cc(C(F)F)cc1C 263625140 168223374 /nfs/dbraw/zinc/22/33/74/168223374.db2.gz XCYMXNQWNHDJTE-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1c(C(F)F)ccc(C)c1C 263623116 168223483 /nfs/dbraw/zinc/22/34/83/168223483.db2.gz DTTYOKMLJWHTJJ-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1c(C)cc(C)c2ccccc12 3132930 168223644 /nfs/dbraw/zinc/22/36/44/168223644.db2.gz LXPCZUWZIOBPOI-UHFFFAOYSA-N 0 0 186.254 3.465 50 0 AGAARN COc1c(C)ccc(C(F)F)c1C 263624257 168223690 /nfs/dbraw/zinc/22/36/90/168223690.db2.gz OTTHZADKLBSQDY-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1c(C)ccc(C)c1C(F)F 263623985 168223849 /nfs/dbraw/zinc/22/38/49/168223849.db2.gz MIZVTYNHXNMBOY-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1c(C)cc2cc[nH]c2c1Cl 96321223 168224394 /nfs/dbraw/zinc/22/43/94/168224394.db2.gz XMIFSIGKHTUDIC-UHFFFAOYSA-N 0 0 195.649 3.138 50 0 in-vitro AGAARN COc1c(Cl)ccc(Cl)c1F 263624107 168224763 /nfs/dbraw/zinc/22/47/63/168224763.db2.gz NLHBFFXEWZXQQI-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1c(Cl)cccc1Cl 388367 168224952 /nfs/dbraw/zinc/22/49/52/168224952.db2.gz KZLMCDNAVVJKPX-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 AGAARN COc1c(F)ccc(Cl)c1Cl 38529639 168225486 /nfs/dbraw/zinc/22/54/86/168225486.db2.gz MXQUAHMSEJQMOE-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(C)c(C)cc1C(F)F 263623623 168228375 /nfs/dbraw/zinc/22/83/75/168228375.db2.gz JCJKPMPTQSGIDT-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C(F)F)c(C)cc1C 263625433 168228813 /nfs/dbraw/zinc/22/88/13/168228813.db2.gz ZYAUAQAMNZYZQI-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C(C)C)ccc1C 1599255 168228943 /nfs/dbraw/zinc/22/89/43/168228943.db2.gz YVLHTQPPMZOCOW-UHFFFAOYSA-N 0 0 164.248 3.127 50 0 biogenic AGAARN COc1cc(C(F)(F)F)ccc1C 39090402 168229154 /nfs/dbraw/zinc/22/91/54/168229154.db2.gz WHKKNAFVYPYSSU-UHFFFAOYSA-N 0 0 190.164 3.022 50 0 AGAARN COc1cc(C)c(C(F)F)cc1C 263624705 168229255 /nfs/dbraw/zinc/22/92/55/168229255.db2.gz STJMHOCFYRYBRS-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C)c(C)c(C(F)F)c1 263625261 168229363 /nfs/dbraw/zinc/22/93/63/168229363.db2.gz YDKYXOHFVYRZHY-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C(F)F)cc(C)c1C 263625027 168229567 /nfs/dbraw/zinc/22/95/67/168229567.db2.gz WCGIWUGTLSWYAF-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C)cc(C(F)(F)F)c1 113416153 168230045 /nfs/dbraw/zinc/23/00/45/168230045.db2.gz YYHAHSWQNBUNNN-UHFFFAOYSA-N 0 0 190.164 3.022 50 0 in-vitro AGAARN COc1cc(C)cc(C)c1C(F)F 263625156 168230848 /nfs/dbraw/zinc/23/08/48/168230848.db2.gz XFZRIJTZXRUOHQ-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C)cc(C(F)F)c1C 263624592 168231282 /nfs/dbraw/zinc/23/12/82/168231282.db2.gz RUUUOOFHZZVYCA-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1cc(C)cc2ccsc12 95835796 168231755 /nfs/dbraw/zinc/23/17/55/168231755.db2.gz FMAMOHQHNNUMQJ-UHFFFAOYSA-N 0 0 178.256 3.218 50 0 in-vitro AGAARN COc1cc(C)ccc1C(C)(C)C 1848616 168231965 /nfs/dbraw/zinc/23/19/65/168231965.db2.gz NFDFEFJTYRAHEM-UHFFFAOYSA-N 0 0 178.275 3.301 50 0 AGAARN COc1cc(C)ccc1C(C)C 1597137 168232461 /nfs/dbraw/zinc/23/24/61/168232461.db2.gz LSQXNMXDFRRDSJ-UHFFFAOYSA-N 0 0 164.248 3.127 50 0 endogenous,in-man AGAARN COc1cc(C2CC2)ccc1Cl 67802444 168232669 /nfs/dbraw/zinc/23/26/69/168232669.db2.gz SHXMMZUJIFUNFR-UHFFFAOYSA-N 0 0 182.650 3.226 50 0 AGAARN COc1cc(Cl)cc(F)c1Cl 263623979 168233517 /nfs/dbraw/zinc/23/35/17/168233517.db2.gz MHUAINFTCSDWSW-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(Cl)ccc1Cl 2039030 168233611 /nfs/dbraw/zinc/23/36/11/168233611.db2.gz QKMNFFSBZRGHDJ-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 in-vitro AGAARN COc1cc(Cl)cc(Cl)c1F 261493518 168233884 /nfs/dbraw/zinc/23/38/84/168233884.db2.gz CQZLRYGTJLRCMR-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(Cl)cc(Cl)c1 388369 168234099 /nfs/dbraw/zinc/23/40/99/168234099.db2.gz SSNXYMVLSOMJLU-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 AGAARN COc1cc(Cl)c(Cl)cc1F 261494079 168234239 /nfs/dbraw/zinc/23/42/39/168234239.db2.gz PJCWQEHESZSPMW-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(Cl)c(F)cc1Cl 261493790 168234749 /nfs/dbraw/zinc/23/47/49/168234749.db2.gz JGUFXVDKOPCUEL-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(F)cc(Cl)c1Cl 263622922 168235170 /nfs/dbraw/zinc/23/51/70/168235170.db2.gz CDNUSLNDKCWZHA-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(F)c(Cl)c(Cl)c1 263624304 168235494 /nfs/dbraw/zinc/23/54/94/168235494.db2.gz PDTINCSSSOETSS-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc(F)c(Cl)cc1Cl 263623750 168236060 /nfs/dbraw/zinc/23/60/60/168236060.db2.gz KKKAAPQMAQXRCR-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1cc2cc[nH]c2c2ccccc12 71773474 168240121 /nfs/dbraw/zinc/24/01/21/168240121.db2.gz DGGPMXAQMFWTBH-UHFFFAOYSA-N 0 0 197.237 3.330 50 0 AGAARN COc1cc2ccccc2cc1C 38880906 168240935 /nfs/dbraw/zinc/24/09/35/168240935.db2.gz VNCHKHUMIBLUHN-UHFFFAOYSA-N 0 0 172.227 3.157 50 0 in-vitro AGAARN COc1cc2c(c3ccccc13)C=CC2 3051840 168241042 /nfs/dbraw/zinc/24/10/42/168241042.db2.gz MAMAZPJDAVXLGQ-UHFFFAOYSA-N 0 0 196.249 3.418 50 0 AGAARN COc1ccc(-c2ccccc2)cc1 1080160 168242231 /nfs/dbraw/zinc/24/22/31/168242231.db2.gz RHDYQUZYHZWTCI-UHFFFAOYSA-N 0 0 184.238 3.362 50 0 biogenic,in-vitro AGAARN COc1ccc(-c2cccs2)cc1 109608 168242274 /nfs/dbraw/zinc/24/22/74/168242274.db2.gz TWKDIVDAGCWHES-UHFFFAOYSA-N 0 0 190.267 3.424 50 0 AGAARN COc1ccc(C(C)=O)cc1C(C)C 34446974 168245667 /nfs/dbraw/zinc/24/56/67/168245667.db2.gz QHPUYRMXTCGGEP-UHFFFAOYSA-N 0 0 192.258 3.021 50 0 in-vitro AGAARN COc1ccc(C)c(C(F)(F)F)c1 82094095 168245865 /nfs/dbraw/zinc/24/58/65/168245865.db2.gz MAIFURVUXIRYSZ-UHFFFAOYSA-N 0 0 190.164 3.022 50 0 AGAARN COc1ccc(C)c(C(F)F)c1C 263623063 168246093 /nfs/dbraw/zinc/24/60/93/168246093.db2.gz DJEJHICZQIVJPI-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1ccc(C)c(C)c1C(F)F 263624266 168246178 /nfs/dbraw/zinc/24/61/78/168246178.db2.gz OVIQEHBBIJMRLD-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1ccc(C)c2ccccc12 2163972 168246428 /nfs/dbraw/zinc/24/64/28/168246428.db2.gz DUXRFNPXLWUXMT-UHFFFAOYSA-N 0 0 172.227 3.157 50 0 AGAARN COc1ccc(C(F)F)c(C)c1C 263624873 168246630 /nfs/dbraw/zinc/24/66/30/168246630.db2.gz UVLXKWQGJJAIOD-UHFFFAOYSA-N 0 0 186.201 3.250 50 0 AGAARN COc1ccc(C)cc1NCC(C)C 19914304 168247170 /nfs/dbraw/zinc/24/71/70/168247170.db2.gz NBGFDMITGNTYIB-UHFFFAOYSA-N 0 0 193.290 3.072 50 0 AGAARN COc1ccc(C)cc1C(C)C 6070573 168247461 /nfs/dbraw/zinc/24/74/61/168247461.db2.gz CVUAHQAQHICPSF-UHFFFAOYSA-N 0 0 164.248 3.127 50 0 AGAARN COc1ccc(C2=CCCC2)cc1 983273 168247782 /nfs/dbraw/zinc/24/77/82/168247782.db2.gz DWJLOTABKDTLGT-UHFFFAOYSA-N 0 0 174.243 3.263 50 0 AGAARN COc1ccc(CC(C)(C)Cl)cc1 4566129 168249971 /nfs/dbraw/zinc/24/99/71/168249971.db2.gz BVNVYYFNVOWYAT-UHFFFAOYSA-N 0 0 198.693 3.255 50 0 AGAARN COc1ccc(Cc2ccccc2)cc1 1640891 168251037 /nfs/dbraw/zinc/25/10/37/168251037.db2.gz GQLYCRTUQGSDSM-UHFFFAOYSA-N 0 0 198.265 3.286 50 0 in-vitro AGAARN COc1ccc(Cl)c(Cl)c1F 261494300 168252023 /nfs/dbraw/zinc/25/20/23/168252023.db2.gz UMWHJMRXMFRYCL-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1ccc(Cl)cc1NC(C)C 19914189 168252226 /nfs/dbraw/zinc/25/22/26/168252226.db2.gz ZPQMFZPJZDEBMY-UHFFFAOYSA-N 0 0 199.681 3.169 50 0 AGAARN COc1ccc(Cl)c(Cl)c1 2008443 168252370 /nfs/dbraw/zinc/25/23/70/168252370.db2.gz VISJRVXHPNMYRH-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 AGAARN COc1ccc(Cl)cc1Cl 403522 168252577 /nfs/dbraw/zinc/25/25/77/168252577.db2.gz CICQUFBZCADHHX-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 in-vitro AGAARN COc1ccc(F)c(Cl)c1Cl 144498298 168252764 /nfs/dbraw/zinc/25/27/64/168252764.db2.gz JNMCJUYPRGWRMA-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1ccc(Cl)c(F)c1Cl 263624088 168253241 /nfs/dbraw/zinc/25/32/41/168253241.db2.gz NGODMAHRRRWUOQ-UHFFFAOYSA-N 0 0 195.020 3.141 50 0 AGAARN COc1ccc(NCC(C)(C)C)cc1 41051142 168255364 /nfs/dbraw/zinc/25/53/64/168255364.db2.gz YMRVNUWDUCOEFE-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN COc1ccc(NC2CCCC2)cc1 19964700 168255407 /nfs/dbraw/zinc/25/54/07/168255407.db2.gz TXALVHRUJIDPML-UHFFFAOYSA-N 0 0 191.274 3.050 50 0 AGAARN COc1ccc(NC(C)C)cc1Cl 19903565 168255416 /nfs/dbraw/zinc/25/54/16/168255416.db2.gz DCLNDHRTEMSBPY-UHFFFAOYSA-N 0 0 199.681 3.169 50 0 AGAARN COc1ccc(SC(C)C)cc1 39207067 168256636 /nfs/dbraw/zinc/25/66/36/168256636.db2.gz MJVQNQFTOQCSFX-UHFFFAOYSA-N 0 0 182.288 3.196 50 0 AGAARN COc1ccc2c(c1)CC[C@@H]2C(C)C 3122101 168261093 /nfs/dbraw/zinc/26/10/93/168261093.db2.gz SPCIGDFHYDECSK-GFCCVEGCSA-N 0 0 190.286 3.381 50 0 AGAARN COc1ccc2c(c1)C1C=CC2C=C1 45027948 168261536 /nfs/dbraw/zinc/26/15/36/168261536.db2.gz AUZAHLBTPOXEKZ-UHFFFAOYSA-N 0 0 184.238 3.002 50 0 AGAARN COc1ccc2c(c1)CC[C@H]2C(C)C 3122102 168261779 /nfs/dbraw/zinc/26/17/79/168261779.db2.gz SPCIGDFHYDECSK-LBPRGKRZSA-N 0 0 190.286 3.381 50 0 AGAARN COc1ccc2c(c1)C(C)(C)C(C)=N2 9970440 168262078 /nfs/dbraw/zinc/26/20/78/168262078.db2.gz UOGHZHPESMATDD-UHFFFAOYSA-N 0 0 189.258 3.079 50 0 in-vitro AGAARN COc1ccc2c(c1)[nH]c1ccccc12 22003763 168264481 /nfs/dbraw/zinc/26/44/81/168264481.db2.gz MDKVPSJRUXOFFV-UHFFFAOYSA-N 0 0 197.237 3.330 50 0 AGAARN COc1ccc2c(ccn2C(F)F)c1 123864682 168264982 /nfs/dbraw/zinc/26/49/82/168264982.db2.gz VTXQFUPANDKPJP-UHFFFAOYSA-N 0 0 197.184 3.045 50 0 AGAARN COc1cccc(-c2ccccc2)c1 1556247 168265942 /nfs/dbraw/zinc/26/59/42/168265942.db2.gz KQMIWCAOEFUBQK-UHFFFAOYSA-N 0 0 184.238 3.362 50 0 in-vitro AGAARN COc1ccc2sc(C)cc2c1 39191715 168266156 /nfs/dbraw/zinc/26/61/56/168266156.db2.gz QQJAUEMCFASVFH-UHFFFAOYSA-N 0 0 178.256 3.218 50 0 AGAARN COc1cccc(-c2cccc(C)n2)c1 32590229 168266317 /nfs/dbraw/zinc/26/63/17/168266317.db2.gz NBBASHCPIQQRDB-UHFFFAOYSA-N 0 0 199.253 3.066 50 0 AGAARN COc1cccc(-c2ccc(C)cc2)n1 74934339 168266880 /nfs/dbraw/zinc/26/68/80/168266880.db2.gz ZBVRAXSEDWSMAN-UHFFFAOYSA-N 0 0 199.253 3.066 50 0 in-vitro AGAARN COc1cccc(C(F)(F)F)c1C 38529681 168268557 /nfs/dbraw/zinc/26/85/57/168268557.db2.gz BQCODZWYEJGCPT-UHFFFAOYSA-N 0 0 190.164 3.022 50 0 AGAARN COc1cccc(NC2CCCC2)c1 19963989 168269259 /nfs/dbraw/zinc/26/92/59/168269259.db2.gz YNLFXHJLHMMPJQ-UHFFFAOYSA-N 0 0 191.274 3.050 50 0 AGAARN COc1cccc(Cl)c1Cl 388360 168269884 /nfs/dbraw/zinc/26/98/84/168269884.db2.gz HFEASCCDHUVYKU-UHFFFAOYSA-N 0 0 177.030 3.002 50 0 in-vitro AGAARN COc1cccc(N[C@H](C)C(C)C)c1 19964095 168270490 /nfs/dbraw/zinc/27/04/90/168270490.db2.gz VNTJIPGJYZSQQV-SNVBAGLBSA-N 0 0 193.290 3.152 50 0 AGAARN COc1cccc(Nc2ccccc2)c1 409234 168270900 /nfs/dbraw/zinc/27/09/00/168270900.db2.gz MKASXAGBWHIGCF-UHFFFAOYSA-N 0 0 199.253 3.439 50 0 in-vitro AGAARN COc1cccc(NCC(C)(C)C)c1 19737875 168271285 /nfs/dbraw/zinc/27/12/85/168271285.db2.gz BCHVZIMXMRPDQD-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN COc1cccc(N[C@@H](C)C(C)C)c1 19964094 168271304 /nfs/dbraw/zinc/27/13/04/168271304.db2.gz VNTJIPGJYZSQQV-JTQLQIEISA-N 0 0 193.290 3.152 50 0 AGAARN COc1cccc2c1CCCC2(C)C 4974553 168273976 /nfs/dbraw/zinc/27/39/76/168273976.db2.gz CJNVZUXCGXPSND-UHFFFAOYSA-N 0 0 190.286 3.309 50 0 AGAARN COc1cccc2c1Cc1ccccc1-2 1569531 168274111 /nfs/dbraw/zinc/27/41/11/168274111.db2.gz IJBYVSUZCRXTOD-UHFFFAOYSA-N 0 0 196.249 3.266 50 0 AGAARN COc1ccccc1-c1cccs1 16945850 168275398 /nfs/dbraw/zinc/27/53/98/168275398.db2.gz QRNCSFYYBGVITK-UHFFFAOYSA-N 0 0 190.267 3.424 50 0 AGAARN COc1ccccc1-c1ccccc1 1577178 168275785 /nfs/dbraw/zinc/27/57/85/168275785.db2.gz NLWCWEGVNJVLAX-UHFFFAOYSA-N 0 0 184.238 3.362 50 0 AGAARN COc1cncc(-c2ccc(C)cc2)c1 85477169 168281715 /nfs/dbraw/zinc/28/17/15/168281715.db2.gz GVEXIBWPAVUELY-UHFFFAOYSA-N 0 0 199.253 3.066 50 0 AGAARN CS/C=C\c1ccccc1 4571163 168296427 /nfs/dbraw/zinc/29/64/27/168296427.db2.gz BWRWWBWZSDMTFX-FPLPWBNLSA-N 0 0 150.246 3.020 50 0 AGAARN CS/C=C/c1ccccc1 6019647 168297500 /nfs/dbraw/zinc/29/75/00/168297500.db2.gz BWRWWBWZSDMTFX-BQYQJAHWSA-N 0 0 150.246 3.020 50 0 AGAARN CSCCOc1cc(C)cc(C)c1 95351463 168300031 /nfs/dbraw/zinc/30/00/31/168300031.db2.gz PTSAQHZMADSJOK-UHFFFAOYSA-N 0 0 196.315 3.045 50 0 AGAARN CSCCCCCCSC 1635716 168300247 /nfs/dbraw/zinc/30/02/47/168300247.db2.gz YRPUVJJVONDEFR-UHFFFAOYSA-N 0 0 178.366 3.273 50 0 AGAARN CSCSc1ccc(C)cc1 2170737 168303148 /nfs/dbraw/zinc/30/31/48/168303148.db2.gz VWJRMPDZVCTYRP-UHFFFAOYSA-N 0 0 184.329 3.408 50 0 AGAARN CSCc1ccc(Cl)cc1 396535 168304049 /nfs/dbraw/zinc/30/40/49/168304049.db2.gz IXJYIAHRRUZCOB-UHFFFAOYSA-N 0 0 172.680 3.203 50 0 AGAARN CSCc1cccc(Cl)c1 95740320 168304418 /nfs/dbraw/zinc/30/44/18/168304418.db2.gz RMQRHXYQFAARKY-UHFFFAOYSA-N 0 0 172.680 3.203 50 0 AGAARN CSCc1ccc(SC)cc1 95740314 168304492 /nfs/dbraw/zinc/30/44/92/168304492.db2.gz GPHHGTBCBWUEJV-UHFFFAOYSA-N 0 0 184.329 3.272 50 0 AGAARN CSCc1ccc(CSC)cc1 393973 168305303 /nfs/dbraw/zinc/30/53/03/168305303.db2.gz RXSOGQQIXHXMGS-UHFFFAOYSA-N 0 0 198.356 3.413 50 0 in-vitro AGAARN CSc1cc(C)cc(C)c1 2511085 168308801 /nfs/dbraw/zinc/30/88/01/168308801.db2.gz ZHRCEGLNBBUOOS-UHFFFAOYSA-N 0 0 152.262 3.025 50 0 in-vitro AGAARN CSc1cc(Cl)cnc1Cl 95631127 168309216 /nfs/dbraw/zinc/30/92/16/168309216.db2.gz GCAFVNUXYHVHMT-UHFFFAOYSA-N 0 0 194.086 3.110 50 0 AGAARN CSc1cc(C)ccc1C 2511082 168309982 /nfs/dbraw/zinc/30/99/82/168309982.db2.gz GUMBTPYGNZMDCU-UHFFFAOYSA-N 0 0 152.262 3.025 50 0 AGAARN CSc1cc(Cl)ccc1C 95729839 168309985 /nfs/dbraw/zinc/30/99/85/168309985.db2.gz QZJQMSZMALQQGO-UHFFFAOYSA-N 0 0 172.680 3.370 50 0 AGAARN CSc1c(C)cccc1C 2511083 168310125 /nfs/dbraw/zinc/31/01/25/168310125.db2.gz ITVXUDPAZIIEKD-UHFFFAOYSA-N 0 0 152.262 3.025 50 0 AGAARN CSc1ccc(C)cc1C 1737373 168310285 /nfs/dbraw/zinc/31/02/85/168310285.db2.gz CNEKIVLPGGFVJY-UHFFFAOYSA-N 0 0 152.262 3.025 50 0 AGAARN CSc1ccc(C)c(C)c1 2511084 168310346 /nfs/dbraw/zinc/31/03/46/168310346.db2.gz ICBFAPOIXKAENG-UHFFFAOYSA-N 0 0 152.262 3.025 50 0 in-vitro AGAARN CSc1ccc(NC(C)C)cc1 19906417 168310496 /nfs/dbraw/zinc/31/04/96/168310496.db2.gz KQGAQVVCQATXBR-UHFFFAOYSA-N 0 0 181.304 3.229 50 0 AGAARN CSc1ccc(C)c(Cl)c1 78379028 168310679 /nfs/dbraw/zinc/31/06/79/168310679.db2.gz WHADXSMKJDNHKP-UHFFFAOYSA-N 0 0 172.680 3.370 50 0 AGAARN CSc1ccc(NCC(C)C)cc1 19906340 168311046 /nfs/dbraw/zinc/31/10/46/168311046.db2.gz FUXFXRVYAKZCDJ-UHFFFAOYSA-N 0 0 195.331 3.476 50 0 AGAARN CSc1ccc(C(=O)C(C)C)cc1 387535 168311273 /nfs/dbraw/zinc/31/12/73/168311273.db2.gz VYUGBDJOQZSDQV-UHFFFAOYSA-N 0 0 194.299 3.247 50 0 in-vitro AGAARN CSc1ccc(Cl)cc1F 261493921 168311285 /nfs/dbraw/zinc/31/12/85/168311285.db2.gz LYZOENDXICGBFB-UHFFFAOYSA-N 0 0 176.643 3.201 50 0 AGAARN CSc1ccc(C(=O)C2CC2)cc1 2514273 168311384 /nfs/dbraw/zinc/31/13/84/168311384.db2.gz BQBFVDZHFJWWEN-UHFFFAOYSA-N 0 0 192.283 3.001 50 0 AGAARN CSc1ccc(Cl)cc1 161046 168311543 /nfs/dbraw/zinc/31/15/43/168311543.db2.gz KIQQUVJOLVCZKG-UHFFFAOYSA-N 0 0 158.653 3.062 50 0 AGAARN CSc1ccccc1C(F)(F)F 2387481 168311784 /nfs/dbraw/zinc/31/17/84/168311784.db2.gz DZBNBTCLFBOHJR-UHFFFAOYSA-N 0 0 192.205 3.427 50 0 AGAARN CSc1cccc(Cl)c1 404210 168311923 /nfs/dbraw/zinc/31/19/23/168311923.db2.gz PTGSDZVASWKUHK-UHFFFAOYSA-N 0 0 158.653 3.062 50 0 in-vitro AGAARN CSc1cccc(NC(C)C)c1 19900613 168312079 /nfs/dbraw/zinc/31/20/79/168312079.db2.gz MXNVHFHZVPRDCW-UHFFFAOYSA-N 0 0 181.304 3.229 50 0 AGAARN CSc1cccc(C(F)(F)F)c1 2511086 168312191 /nfs/dbraw/zinc/31/21/91/168312191.db2.gz ZOFFWLOMDITUHD-UHFFFAOYSA-N 0 0 192.205 3.427 50 0 in-vitro AGAARN CSc1ccccc1Cl 404216 168312322 /nfs/dbraw/zinc/31/23/22/168312322.db2.gz IHLDFHCSSCVPQW-UHFFFAOYSA-N 0 0 158.653 3.062 50 0 in-vitro AGAARN CSc1ccc2cc(C)ccc2n1 3877498 168312471 /nfs/dbraw/zinc/31/24/71/168312471.db2.gz HMZSYSHZKFSTCR-UHFFFAOYSA-N 0 0 189.283 3.265 50 0 AGAARN CSc1cccc(Cl)c1F 16159492 168312680 /nfs/dbraw/zinc/31/26/80/168312680.db2.gz BKBZGYSOFAPDJC-UHFFFAOYSA-N 0 0 176.643 3.201 50 0 in-vitro AGAARN CSc1cccc(NCC(C)C)c1 19900533 168313327 /nfs/dbraw/zinc/31/33/27/168313327.db2.gz WRCTVUOBZUBFFE-UHFFFAOYSA-N 0 0 195.331 3.476 50 0 AGAARN CSc1ccccc1C(=O)C1CC1 2514272 168313373 /nfs/dbraw/zinc/31/33/73/168313373.db2.gz UKCFBWHXINMIEC-UHFFFAOYSA-N 0 0 192.283 3.001 50 0 AGAARN CSc1nc2c(F)cccc2s1 38537874 168314945 /nfs/dbraw/zinc/31/49/45/168314945.db2.gz PDJMWBTVBFQLAY-UHFFFAOYSA-N 0 0 199.275 3.157 50 0 in-vitro AGAARN CSc1nc2ccc(Cl)cc2o1 34925156 168315119 /nfs/dbraw/zinc/31/51/19/168315119.db2.gz URXIJEWVHCFAHG-UHFFFAOYSA-N 0 0 199.662 3.203 50 0 AGAARN CSc1nc2cc(Cl)ccc2o1 1615418 168315289 /nfs/dbraw/zinc/31/52/89/168315289.db2.gz DDQGNGANBLTNFD-UHFFFAOYSA-N 0 0 199.662 3.203 50 0 in-vitro AGAARN CSc1nc2ccccc2s1 156707 168316564 /nfs/dbraw/zinc/31/65/64/168316564.db2.gz UTBVIMLZIRIFFR-UHFFFAOYSA-N 0 0 181.285 3.018 50 0 in-vitro AGAARN C[C@@H](Nc1ccccc1)c1ccccn1 798240 168385188 /nfs/dbraw/zinc/38/51/88/168385188.db2.gz OTQPFEBBTYKNCP-LLVKDONJSA-N 0 0 198.269 3.255 50 0 AGAARN C[C@@H](Nc1ccccn1)c1ccccc1 21514587 168385373 /nfs/dbraw/zinc/38/53/73/168385373.db2.gz IWMMJPDCLGWNLZ-LLVKDONJSA-N 0 0 198.269 3.255 50 0 in-vitro AGAARN C[C@@H](Nc1ccccc1)c1cccnc1 586719 168386169 /nfs/dbraw/zinc/38/61/69/168386169.db2.gz HLOSIEUNEDTQHV-LLVKDONJSA-N 0 0 198.269 3.255 50 0 in-vitro AGAARN C[C@@H](Nc1ccccc1)c1ccncc1 798243 168386458 /nfs/dbraw/zinc/38/64/58/168386458.db2.gz GKIQEMNPCOCAJX-LLVKDONJSA-N 0 0 198.269 3.255 50 0 AGAARN C[C@@H](O)CCCCCc1ccccc1 70770814 168389148 /nfs/dbraw/zinc/38/91/48/168389148.db2.gz JAMXBYPXXIAEQV-GFCCVEGCSA-N 0 0 192.302 3.170 50 0 AGAARN C[C@@H](O)c1ccc(Cl)cc1Cl 394859 168398417 /nfs/dbraw/zinc/39/84/17/168398417.db2.gz KWZDYNBHZMQRLS-RXMQYKEDSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN C[C@@H](O)c1c(Cl)cccc1Cl 2566071 168398682 /nfs/dbraw/zinc/39/86/82/168398682.db2.gz VUSOJMQVQGKPNN-RXMQYKEDSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN C[C@@H](O)c1cc(Cl)ccc1Cl 410250 168399229 /nfs/dbraw/zinc/39/92/29/168399229.db2.gz RDMKUSDLLGKMCK-RXMQYKEDSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN C[C@@H](O)c1ccc(Cl)c(Cl)c1 393620 168399440 /nfs/dbraw/zinc/39/94/40/168399440.db2.gz VZTGSONNNMGQNQ-RXMQYKEDSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN C[C@@H](O)c1ccc(C(C)(C)C)cc1 1510341 168399798 /nfs/dbraw/zinc/39/97/98/168399798.db2.gz KEJQAXFZHFUFBI-SECBINFHSA-N 0 0 178.275 3.037 50 0 in-vitro AGAARN C[C@@H](O)c1ccc(-c2ccccc2)cc1 1688881 168399900 /nfs/dbraw/zinc/39/99/00/168399900.db2.gz GOISDOCZKZYADO-LLVKDONJSA-N 0 0 198.265 3.407 50 0 in-vitro AGAARN C[C@@H](c1ccccc1)C(F)F 66325783 168405744 /nfs/dbraw/zinc/40/57/44/168405744.db2.gz UEXINFYSJKARLO-ZETCQYMHSA-N 0 0 156.175 3.055 50 0 AGAARN C[C@@H]1C(=O)CC[C@]2(C)CCCC[C@@H]12 16929109 168406217 /nfs/dbraw/zinc/40/62/17/168406217.db2.gz QRVYMYQHRABGQW-NHCYSSNCSA-N 0 0 180.291 3.182 50 0 AGAARN C[C@@H]1C(=O)CC[C@@]2(C)CCCC[C@H]12 4831111 168406769 /nfs/dbraw/zinc/40/67/69/168406769.db2.gz QRVYMYQHRABGQW-HOSYDEDBSA-N 0 0 180.291 3.182 50 0 AGAARN C[C@@H](c1ccccc1)n1cccc1 1421752 168407577 /nfs/dbraw/zinc/40/75/77/168407577.db2.gz KEDQNBIZJNAJJP-NSHDSACASA-N 0 0 171.243 3.097 50 0 AGAARN C[C@@H]1C=COC2(CCCCC2)C1 6037401 168409534 /nfs/dbraw/zinc/40/95/34/168409534.db2.gz WJHAXQNOQJKTQV-SNVBAGLBSA-N 0 0 166.264 3.259 50 0 AGAARN C[C@@H]1CC(=O)C[C@H](c2ccccc2)C1 62719686 168409968 /nfs/dbraw/zinc/40/99/68/168409968.db2.gz UXNQEKBXCVHUOD-CMPLNLGQSA-N 0 0 188.270 3.159 50 0 in-vitro AGAARN C[C@@H]1CC(C)(C)Nc2c(O)cccc21 1075998 168411854 /nfs/dbraw/zinc/41/18/54/168411854.db2.gz HMBHFDWNPXCSFW-MRVPVSSYSA-N 0 0 191.274 3.090 50 0 in-vitro AGAARN C[C@@H]1CCCCC[C@@H]2C[C@H]12 71785492 168413327 /nfs/dbraw/zinc/41/33/27/168413327.db2.gz FIVBUSZJGDDMHL-OPRDCNLKSA-N 0 0 138.254 3.223 50 0 AGAARN C[C@@H]1CCCC(=O)[C@H]1[Si](C)(C)C 169827539 168413919 /nfs/dbraw/zinc/41/39/19/168413919.db2.gz YVXWROXGZFGVGS-SCZZXKLOSA-N 0 0 184.355 3.084 50 0 AGAARN C[C@@H]1CCC[C@@H]2C[C@@H]2CC1 71785495 168425829 /nfs/dbraw/zinc/42/58/29/168425829.db2.gz BBFUJUCIDMDKFM-BBBLOLIVSA-N 0 0 138.254 3.223 50 0 AGAARN C[C@@H]1CCC[C@H]([C@H]2CCCC[C@H]2O)C1 238857229 168428138 /nfs/dbraw/zinc/42/81/38/168428138.db2.gz YJRKICUHINGZKG-YVECIDJPSA-N 0 0 196.334 3.364 50 0 in-vitro AGAARN C[C@@H]1CC[C@H]2[C@@H]1C(=O)CCC2(C)C 71786132 168444212 /nfs/dbraw/zinc/44/42/12/168444212.db2.gz AVUXQDQHGOQGAS-WCABBAIRSA-N 0 0 180.291 3.038 50 0 AGAARN C[C@@](F)(Cl)C(Cl)(Cl)Cl 59020197 168495265 /nfs/dbraw/zinc/49/52/65/168495265.db2.gz XHWJTHXIDJSPNF-REOHCLBHSA-N 0 0 199.867 3.281 50 0 in-vitro AGAARN C[C@H](c1ccccc1)n1cccc1 1421753 168591278 /nfs/dbraw/zinc/59/12/78/168591278.db2.gz KEDQNBIZJNAJJP-LLVKDONJSA-N 0 0 171.243 3.097 50 0 AGAARN C[C@H]1CC(=O)C[C@H](c2ccccc2)C1 62719683 168593755 /nfs/dbraw/zinc/59/37/55/168593755.db2.gz UXNQEKBXCVHUOD-ZYHUDNBSSA-N 0 0 188.270 3.159 50 0 in-vitro AGAARN C[C@H]1CC(C)(C)Nc2ccccc21 1235052 168595582 /nfs/dbraw/zinc/59/55/82/168595582.db2.gz KSNRDYQOHXQKAB-VIFPVBQESA-N 0 0 175.275 3.384 50 0 in-vitro AGAARN C[C@H]1CCCC(C)(C)CCC1=O 45027933 168596906 /nfs/dbraw/zinc/59/69/06/168596906.db2.gz OSJZBZPBSSATMP-VIFPVBQESA-N 0 0 168.280 3.182 50 0 AGAARN C[C@H]1CCC[C@@H](Nc2ccccn2)C1 37256004 168610229 /nfs/dbraw/zinc/61/02/29/168610229.db2.gz CHVPRQHUZNJCFJ-WDEREUQCSA-N 0 0 190.290 3.072 50 0 AGAARN C[C@H]1CC[C@@H]2C[C@H]1SC2(C)C 39381754 168623060 /nfs/dbraw/zinc/62/30/60/168623060.db2.gz FAXNZPOZWCWYBD-DJLDLDEBSA-N 0 0 170.321 3.317 50 0 AGAARN C[C@H]1CC[C@H]2C[C@@H]1SC2(C)C 6037750 168626117 /nfs/dbraw/zinc/62/61/17/168626117.db2.gz FAXNZPOZWCWYBD-CIUDSAMLSA-N 0 0 170.321 3.317 50 0 endogenous,in-man AGAARN C[C@]1(c2ccccc2)CCCCC1=O 4569419 168689688 /nfs/dbraw/zinc/68/96/88/168689688.db2.gz NKJLGNHULJVJGL-CYBMUJFWSA-N 0 0 188.270 3.087 50 0 in-vitro AGAARN Cc1[nH]c(=S)[nH]c1-c1ccccc1 12372009 168695752 /nfs/dbraw/zinc/69/57/52/168695752.db2.gz IPAKKGNEAWAPJQ-UHFFFAOYSA-N 0 0 190.271 3.048 50 0 in-vitro AGAARN Cc1c(C)n2c3c(cccc13)CCC2 4015347 168707111 /nfs/dbraw/zinc/70/71/11/168707111.db2.gz DAYGQMSLWLLBBZ-UHFFFAOYSA-N 0 0 185.270 3.204 50 0 AGAARN Cc1c(Cl)cccc1Cl 388517 168710049 /nfs/dbraw/zinc/71/00/49/168710049.db2.gz DMEDNTFWIHCBRK-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 AGAARN Cc1c(Cl)ccc2cccnc12 38537032 168711087 /nfs/dbraw/zinc/71/10/87/168711087.db2.gz NKWDCLXGUJHNHS-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1c(F)cc(Cl)c2ncccc12 306842708 168712117 /nfs/dbraw/zinc/71/21/17/168712117.db2.gz CCHRRDRHMOJMJL-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 AGAARN Cc1c(F)cc(C(F)(F)F)cc1F 169795576 168713291 /nfs/dbraw/zinc/71/32/91/168713291.db2.gz FJMMRXAZCRYJET-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN Cc1cc(-c2ccccc2)ccc1O 13840550 168723190 /nfs/dbraw/zinc/72/31/90/168723190.db2.gz WWDJZBIPKJNQBZ-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN Cc1cc(C)c2sc(C)nc2c1 236095 168742770 /nfs/dbraw/zinc/74/27/70/168742770.db2.gz RAXRNJIUSJAKMT-UHFFFAOYSA-N 0 0 177.272 3.222 50 0 AGAARN Cc1cc(C)c2nccc(C)c2c1 37624948 168742891 /nfs/dbraw/zinc/74/28/91/168742891.db2.gz HNCYZWOTJQPKTQ-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 AGAARN Cc1cc(C)cc(C(=O)C2CCC2)c1 2514324 168743574 /nfs/dbraw/zinc/74/35/74/168743574.db2.gz ANELQVVZWRFILR-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN Cc1cc(C)c2cccc(C)c2n1 2564314 168744288 /nfs/dbraw/zinc/74/42/88/168744288.db2.gz UAPYNUQREMCVSV-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 AGAARN Cc1cc(C)cc([C@@H]2CCCC2=O)c1 60710721 168746119 /nfs/dbraw/zinc/74/61/19/168746119.db2.gz SSCFSWPCUPNIJY-LBPRGKRZSA-N 0 0 188.270 3.140 50 0 in-vitro AGAARN Cc1cc(C=O)c(Cl)cc1Cl 36532801 168751502 /nfs/dbraw/zinc/75/15/02/168751502.db2.gz FUZMBIPHAGPZEY-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 AGAARN Cc1cc(Cl)cc2cccnc12 20283492 168759114 /nfs/dbraw/zinc/75/91/14/168759114.db2.gz RORDIMHIJASOBE-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1cc(Cl)c2cc[nH]c2c1 14984694 168759330 /nfs/dbraw/zinc/75/93/30/168759330.db2.gz BVKCEPCPTRIIFU-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 AGAARN Cc1cc(Cl)c2ccc(F)cc2n1 2564316 168759342 /nfs/dbraw/zinc/75/93/42/168759342.db2.gz BBZQRRHOPBBNRO-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN Cc1cc(Cl)c2ncccc2c1 82049603 168759589 /nfs/dbraw/zinc/75/95/89/168759589.db2.gz YCKJRSIWSMRLCJ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1cc(Cl)c(C)nc1Cl 1279111 168759645 /nfs/dbraw/zinc/75/96/45/168759645.db2.gz CKIXVTGXNLASGL-UHFFFAOYSA-N 0 0 176.046 3.005 50 0 AGAARN Cc1cc(Cl)c(C=O)c(Cl)c1 40448733 168759911 /nfs/dbraw/zinc/75/99/11/168759911.db2.gz AACXQAPPAREFQR-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 in-vitro AGAARN Cc1cc(Cl)cc2ccncc12 397116 168759983 /nfs/dbraw/zinc/75/99/83/168759983.db2.gz CVTCTTATZILNNT-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1cc(Cl)nc(C)c1Cl 95930597 168760563 /nfs/dbraw/zinc/76/05/63/168760563.db2.gz PTSFSNGMYIAAJK-UHFFFAOYSA-N 0 0 176.046 3.005 50 0 AGAARN Cc1cc(F)c(Cl)cc1Cl 63457972 168760753 /nfs/dbraw/zinc/76/07/53/168760753.db2.gz JXWCOCIEGOAZOG-UHFFFAOYSA-N 0 0 179.021 3.441 50 0 AGAARN Cc1cc(Cl)ccc1OC(C)C 34965293 168761150 /nfs/dbraw/zinc/76/11/50/168761150.db2.gz WTWVNXIDAJYLJQ-UHFFFAOYSA-N 0 0 184.666 3.436 50 0 AGAARN Cc1cc(Cl)nc(C(F)(F)F)c1 20443884 168761189 /nfs/dbraw/zinc/76/11/89/168761189.db2.gz KAYVWTDOIYYSDL-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 in-vitro AGAARN Cc1cc(Cl)sc1Cl 396801 168761310 /nfs/dbraw/zinc/76/13/10/168761310.db2.gz BUWSFDLUTRHPBO-UHFFFAOYSA-N 0 0 167.060 3.363 50 0 in-vitro AGAARN Cc1cc(F)cc(C(F)(F)F)c1 66329356 168761491 /nfs/dbraw/zinc/76/14/91/168761491.db2.gz UWBNDZJSKMKSOD-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 AGAARN Cc1cc(F)cc(F)c1C(F)F 263624619 168762154 /nfs/dbraw/zinc/76/21/54/168762154.db2.gz SAVLBHMOFYFMOF-UHFFFAOYSA-N 0 0 178.128 3.211 50 0 AGAARN Cc1cc(F)ccc1OC(F)(F)F 95215641 168763014 /nfs/dbraw/zinc/76/30/14/168763014.db2.gz NNKUBJLOYGXKKN-UHFFFAOYSA-N 0 0 194.127 3.033 50 0 AGAARN Cc1cc(N)ccc1-c1ccccc1 2032111 168766651 /nfs/dbraw/zinc/76/66/51/168766651.db2.gz MHXYCLFSHMBXSD-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1cc(O)c(C(C)C)cc1Cl 1130 168773419 /nfs/dbraw/zinc/77/34/19/168773419.db2.gz KFZXVMNBUMVKLN-UHFFFAOYSA-N 0 0 184.666 3.477 50 0 in-man AGAARN Cc1cc2[nH]ccc2cc1Cl 14985749 168784359 /nfs/dbraw/zinc/78/43/59/168784359.db2.gz LJCGPVBAKRGTSE-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Cc1cc2c(Cl)cccc2[nH]1 44137084 168785282 /nfs/dbraw/zinc/78/52/82/168785282.db2.gz PAFKJCJIJXBWED-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Cc1cc2ccccc2cc1C 1669603 168789738 /nfs/dbraw/zinc/78/97/38/168789738.db2.gz WWGUMAYGTYQSGA-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN Cc1cc2ccccc2c(C=O)c1C 62719364 168789803 /nfs/dbraw/zinc/78/98/03/168789803.db2.gz KCKAGGPNSPNAOR-UHFFFAOYSA-N 0 0 184.238 3.269 50 0 AGAARN Cc1cc2ccc(C(F)(F)F)cc2[nH]1 60088162 168789955 /nfs/dbraw/zinc/78/99/55/168789955.db2.gz SYCSFEDUZAUSQN-UHFFFAOYSA-N 0 0 199.175 3.495 50 0 in-vitro AGAARN Cc1cc2nc(C(C)C)[nH]c2cc1C 31943787 168790222 /nfs/dbraw/zinc/79/02/22/168790222.db2.gz KBNPIBOOPFUXEM-UHFFFAOYSA-N 0 0 188.274 3.303 50 0 AGAARN Cc1cc2ccccc2nc1Cl 162139 168790622 /nfs/dbraw/zinc/79/06/22/168790622.db2.gz UMYPPRQNLXTIEQ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc(-c2ccccc2N)cc1 1431205 168792840 /nfs/dbraw/zinc/79/28/40/168792840.db2.gz POVQFNGGFMEIKA-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1ccc(-c2ccccc2)cn1 13208845 168793245 /nfs/dbraw/zinc/79/32/45/168793245.db2.gz JXNAIOCJWBJGFQ-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN Cc1ccc(-c2cccc(F)c2)cn1 40443094 168793299 /nfs/dbraw/zinc/79/32/99/168793299.db2.gz RLNYZKWSFIPXRO-UHFFFAOYSA-N 0 0 187.217 3.196 50 0 AGAARN Cc1ccc(-c2ccccc2N)s1 41048949 168793623 /nfs/dbraw/zinc/79/36/23/168793623.db2.gz YIUDVQJOAJNECC-UHFFFAOYSA-N 0 0 189.283 3.306 50 0 in-vitro AGAARN Cc1ccc(-c2ccc(C=O)cc2)o1 2525671 168793657 /nfs/dbraw/zinc/79/36/57/168793657.db2.gz XVPPZRZUEUFYSM-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN Cc1ccc(-c2ccccc2)nc1C 1430547 168793910 /nfs/dbraw/zinc/79/39/10/168793910.db2.gz XNULOZZMFMHFSE-UHFFFAOYSA-N 0 0 183.254 3.365 50 0 AGAARN Cc1ccc(-c2ccccc2O)cc1 16947248 168793921 /nfs/dbraw/zinc/79/39/21/168793921.db2.gz ZZFKRTRYOSBWQY-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN Cc1ccc(-c2cccc(N)c2)cc1 1074359 168794083 /nfs/dbraw/zinc/79/40/83/168794083.db2.gz LCYGPGAOVHOANX-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1ccc(-c2ccccn2)cc1 2564038 168794320 /nfs/dbraw/zinc/79/43/20/168794320.db2.gz KJNZQKYSNAQLEO-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN Cc1ccc(-c2csc(C)n2)cc1 6592 168794350 /nfs/dbraw/zinc/79/43/50/168794350.db2.gz UNKWGSWPXYCNPW-UHFFFAOYSA-N 0 0 189.283 3.427 50 0 in-vitro AGAARN Cc1ccc(-c2cccnc2)cc1F 47217192 168794389 /nfs/dbraw/zinc/79/43/89/168794389.db2.gz FSMCAZITLIMOJR-UHFFFAOYSA-N 0 0 187.217 3.196 50 0 AGAARN Cc1ccc(-c2nccs2)cc1 32627206 168794561 /nfs/dbraw/zinc/79/45/61/168794561.db2.gz LHXIZCFNFNHOPM-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 in-vitro AGAARN Cc1ccc(-c2cscn2)cc1 1520032 168794925 /nfs/dbraw/zinc/79/49/25/168794925.db2.gz KHTXVFJHWRJTOR-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 in-vitro AGAARN Cc1ccc(-c2nc3ccccc3[nH]2)o1 348876 168795188 /nfs/dbraw/zinc/79/51/88/168795188.db2.gz BLIMSOPINYXOID-UHFFFAOYSA-N 0 0 198.225 3.131 50 0 in-vivo AGAARN Cc1ccc(C(=O)C2CCC2)cc1C 2514323 168799422 /nfs/dbraw/zinc/79/94/22/168799422.db2.gz GCJOQYCUFPVCMQ-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN Cc1ccc(C(F)(F)F)c(F)c1F 2509683 168801827 /nfs/dbraw/zinc/80/18/27/168801827.db2.gz FMCHYRFKNBELEA-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN Cc1ccc(C(C)(C)C)cc1 1693666 168802473 /nfs/dbraw/zinc/80/24/73/168802473.db2.gz QCWXDVFBZVHKLV-UHFFFAOYSA-N 0 0 148.249 3.293 50 0 AGAARN Cc1ccc(C(C)C)cc1C 1760822 168803067 /nfs/dbraw/zinc/80/30/67/168803067.db2.gz MGMSKQZIAGFMRU-UHFFFAOYSA-N 0 0 148.249 3.427 50 0 in-vitro AGAARN Cc1ccc(C(F)(F)F)c(Cl)n1 30718787 168803148 /nfs/dbraw/zinc/80/31/48/168803148.db2.gz DIFCQOVMVHCCHY-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 in-vitro AGAARN Cc1ccc(C)c(-n2cccc2)c1 1519659 168803947 /nfs/dbraw/zinc/80/39/47/168803947.db2.gz ZHLMNAGNAPHOOK-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 in-vitro AGAARN Cc1ccc(C)c(NCC2CC2)c1 19737776 168805997 /nfs/dbraw/zinc/80/59/97/168805997.db2.gz QVDIVBLXWFNRNA-UHFFFAOYSA-N 0 0 175.275 3.125 50 0 AGAARN Cc1ccc(C)n1CCC(C)C 6051847 168808221 /nfs/dbraw/zinc/80/82/21/168808221.db2.gz JNEXBMQSIRLCSG-UHFFFAOYSA-N 0 0 165.280 3.151 50 0 AGAARN Cc1ccc(Cl)c2ncccc12 34383546 168817312 /nfs/dbraw/zinc/81/73/12/168817312.db2.gz HWLMKLASYACBEA-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc(Cl)c(OC(F)F)c1 41206111 168817762 /nfs/dbraw/zinc/81/77/62/168817762.db2.gz MSQWWFRWHKYEAU-UHFFFAOYSA-N 0 0 192.592 3.250 50 0 in-vitro AGAARN Cc1ccc(Cl)cc1Cl 388272 168818979 /nfs/dbraw/zinc/81/89/79/168818979.db2.gz FUNUTBJJKQIVSY-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 in-vitro AGAARN Cc1ccc(Cl)cc1NC(C)C 19875301 168819087 /nfs/dbraw/zinc/81/90/87/168819087.db2.gz ZNIXLDHLEVAHGL-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN Cc1ccc(F)c(C(C)(F)F)c1 66330542 168819185 /nfs/dbraw/zinc/81/91/85/168819185.db2.gz BKSUYSAHUQESQY-UHFFFAOYSA-N 0 0 174.165 3.246 50 0 AGAARN Cc1ccc(F)c(NCC(C)C)c1 20471812 168819391 /nfs/dbraw/zinc/81/93/91/168819391.db2.gz ZUMKEEKYFPDBDD-UHFFFAOYSA-N 0 0 181.254 3.202 50 0 AGAARN Cc1ccc(F)cc1C(F)(F)F 66329438 168820376 /nfs/dbraw/zinc/82/03/76/168820376.db2.gz XXLNKGOPDHIOCS-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 AGAARN Cc1ccc(F)cc1CC(F)(F)F 66329369 168820733 /nfs/dbraw/zinc/82/07/33/168820733.db2.gz QSDHGBAIHPTQOM-UHFFFAOYSA-N 0 0 192.155 3.239 50 0 AGAARN Cc1ccc(F)cc1NC1CCCC1 19953192 168821451 /nfs/dbraw/zinc/82/14/51/168821451.db2.gz OLKHNWGAOUZOAQ-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN Cc1ccc(F)cc1NCC(C)C 19953244 168821575 /nfs/dbraw/zinc/82/15/75/168821575.db2.gz FHUASRIXUDLDEN-UHFFFAOYSA-N 0 0 181.254 3.202 50 0 AGAARN Cc1ccc(N)c(OCCC(C)C)c1 14629685 168822032 /nfs/dbraw/zinc/82/20/32/168822032.db2.gz XHXBOHSLVXNGJL-UHFFFAOYSA-N 0 0 193.290 3.002 50 0 in-vitro AGAARN Cc1ccc(N)c(Oc2ccccc2)c1 14629720 168823017 /nfs/dbraw/zinc/82/30/17/168823017.db2.gz MBQYYHXCCOKJOQ-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1ccc(NC2CCCC2)c(F)c1 20372255 168825242 /nfs/dbraw/zinc/82/52/42/168825242.db2.gz BMBMTJVOFKGNMP-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN Cc1ccc(NC2CCCC2)cc1 19964378 168826427 /nfs/dbraw/zinc/82/64/27/168826427.db2.gz FWDBPLYIOHDSKF-UHFFFAOYSA-N 0 0 175.275 3.350 50 0 AGAARN Cc1ccc(OC(C)(C)C)cc1 2576144 168829042 /nfs/dbraw/zinc/82/90/42/168829042.db2.gz FETIWDPIODONQB-UHFFFAOYSA-N 0 0 164.248 3.172 50 0 in-vitro AGAARN Cc1ccc(SCc2ccco2)o1 2324175 168832676 /nfs/dbraw/zinc/83/26/76/168832676.db2.gz JPVNRWYDZXYVLH-UHFFFAOYSA-N 0 0 194.255 3.473 50 0 AGAARN Cc1ccc([C@@H]2CCCC(=O)C2)cc1 42784250 168837203 /nfs/dbraw/zinc/83/72/03/168837203.db2.gz FRQUGZXADTWFGO-GFCCVEGCSA-N 0 0 188.270 3.222 50 0 AGAARN Cc1ccc([C@@H](O)c2ccccc2)cc1 1680849 168837497 /nfs/dbraw/zinc/83/74/97/168837497.db2.gz IHASOVONMUHDND-AWEZNQCLSA-N 0 0 198.265 3.077 50 0 AGAARN Cc1ccc([C@@H]2CCCC[C@@H]2O)cc1 15440904 168837811 /nfs/dbraw/zinc/83/78/11/168837811.db2.gz RQYIVDKZUCZTSO-STQMWFEESA-N 0 0 190.286 3.014 50 0 AGAARN Cc1ccc([C@@](C)(O)C2(C)CC2)cc1 1855211 168839207 /nfs/dbraw/zinc/83/92/07/168839207.db2.gz LSFLKQLAYCHFNX-CYBMUJFWSA-N 0 0 190.286 3.003 50 0 AGAARN Cc1ccc([C@H]2CCCC(=O)C2)cc1 34087476 168841531 /nfs/dbraw/zinc/84/15/31/168841531.db2.gz FRQUGZXADTWFGO-LBPRGKRZSA-N 0 0 188.270 3.222 50 0 AGAARN Cc1ccc([C@H](O)c2ccccc2)cc1 2140967 168842774 /nfs/dbraw/zinc/84/27/74/168842774.db2.gz IHASOVONMUHDND-CQSZACIVSA-N 0 0 198.265 3.077 50 0 AGAARN Cc1ccc([C@H]2CCCC[C@H]2O)cc1 15440911 168842798 /nfs/dbraw/zinc/84/27/98/168842798.db2.gz RQYIVDKZUCZTSO-CHWSQXEVSA-N 0 0 190.286 3.014 50 0 AGAARN Cc1ccc([C@](C)(O)C2(C)CC2)cc1 1855209 168843620 /nfs/dbraw/zinc/84/36/20/168843620.db2.gz LSFLKQLAYCHFNX-ZDUSSCGKSA-N 0 0 190.286 3.003 50 0 AGAARN Cc1ccc2c(Cl)nccc2c1 32501161 168846458 /nfs/dbraw/zinc/84/64/58/168846458.db2.gz VBKBNFQWNBALDD-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc2c(C)cccc2c1 1684247 168847226 /nfs/dbraw/zinc/84/72/26/168847226.db2.gz CBMXCNPQDUJNHT-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN Cc1ccc2c(c1)-c1ccccc1C2=O 1058076 168848277 /nfs/dbraw/zinc/84/82/77/168848277.db2.gz CCPOGGQELUULQK-UHFFFAOYSA-N 0 0 194.233 3.206 50 0 AGAARN Cc1ccc2c(c1)[C@@H]1CCCC[C@H]1N2 2292589 168850755 /nfs/dbraw/zinc/85/07/55/168850755.db2.gz GVYJONDNSWCNHQ-CMPLNLGQSA-N 0 0 187.286 3.447 50 0 AGAARN Cc1ccc2c(c1)[C@H]1CCCC[C@@H]1N2 2292592 168851054 /nfs/dbraw/zinc/85/10/54/168851054.db2.gz GVYJONDNSWCNHQ-PWSUYJOCSA-N 0 0 187.286 3.447 50 0 AGAARN Cc1ccc2c(c1)[C@H]1CCCC[C@H]1N2 4413112 168851911 /nfs/dbraw/zinc/85/19/11/168851911.db2.gz GVYJONDNSWCNHQ-ZYHUDNBSSA-N 0 0 187.286 3.447 50 0 AGAARN Cc1ccc2cc(Cl)ccc2n1 85663 168853201 /nfs/dbraw/zinc/85/32/01/168853201.db2.gz OCCIBGIEIBQGAJ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc2cc(C)c(C)cc2n1 32099224 168853401 /nfs/dbraw/zinc/85/34/01/168853401.db2.gz MMRWJFACJFPXEI-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 in-vitro AGAARN Cc1ccc2cccc3c2c1CC[C@H]3O 4569074 168854735 /nfs/dbraw/zinc/85/47/35/168854735.db2.gz OTSGENNJTHJIET-CYBMUJFWSA-N 0 0 198.265 3.128 50 0 AGAARN Cc1ccc2ccsc2c1 2010928 168854820 /nfs/dbraw/zinc/85/48/20/168854820.db2.gz WOGMIMNVXACKEB-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 in-vitro AGAARN Cc1ccc2nc(Cl)ccc2c1 3164729 168855380 /nfs/dbraw/zinc/85/53/80/168855380.db2.gz FHHZTIXPIXHMLC-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1ccc2nc(Cl)sc2c1 2455696 168855587 /nfs/dbraw/zinc/85/55/87/168855587.db2.gz PAKSGYIFUVNJQF-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN Cc1cccc(-c2cccc(C=O)c2)c1 1260121 168858427 /nfs/dbraw/zinc/85/84/27/168858427.db2.gz KAGSXBNQBKIILK-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 AGAARN Cc1cccc(-c2ccc(CO)cc2)c1 1258567 168858457 /nfs/dbraw/zinc/85/84/57/168858457.db2.gz AWWJGVBHUYQLEJ-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1cccc(-c2ccc(C=O)cc2)c1 4204288 168858474 /nfs/dbraw/zinc/85/84/74/168858474.db2.gz LUJIYJCRJKYCRK-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 AGAARN Cc1cccc(-c2ccccn2)c1 15441409 168858753 /nfs/dbraw/zinc/85/87/53/168858753.db2.gz JMTCQDNRTSGBGC-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN Cc1cccc(-c2ccccc2N)c1 1431203 168858776 /nfs/dbraw/zinc/85/87/76/168858776.db2.gz CEINGNAGTYZIMA-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 AGAARN Cc1cccc(-c2ccccc2)n1 13234470 168859625 /nfs/dbraw/zinc/85/96/25/168859625.db2.gz GREMYQDDZRJQEG-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN Cc1cccc(-c2cccc(O)c2)c1 16947001 168859675 /nfs/dbraw/zinc/85/96/75/168859675.db2.gz XABKCKBNYAFHGB-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN Cc1cccc(-c2cscn2)c1 1520202 168859843 /nfs/dbraw/zinc/85/98/43/168859843.db2.gz DTQQALVRFJPRTN-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 in-vitro AGAARN Cc1ccc2sc(C=O)cc2c1 2563896 168859856 /nfs/dbraw/zinc/85/98/56/168859856.db2.gz SIHFZJLPKQUYAH-UHFFFAOYSA-N 0 0 176.240 3.022 50 0 in-vitro AGAARN Cc1cccc(C)c1-n1cccc1 4235166 168861891 /nfs/dbraw/zinc/86/18/91/168861891.db2.gz BRHOVWCDYRJKAW-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 in-vitro AGAARN Cc1cccc(C)c1C1CC1 91364289 168861970 /nfs/dbraw/zinc/86/19/70/168861970.db2.gz YGASVBATYMYOFN-UHFFFAOYSA-N 0 0 146.233 3.181 50 0 AGAARN Cc1cccc(C(C)C)c1 1699438 168862367 /nfs/dbraw/zinc/86/23/67/168862367.db2.gz XCYJPXQACVEIOS-UHFFFAOYSA-N 0 0 134.222 3.118 50 0 endogenous,in-man AGAARN Cc1cccc(C)c1C(=O)C1CCC1 2514322 168862523 /nfs/dbraw/zinc/86/25/23/168862523.db2.gz MLPMVPJDPBTASK-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN Cc1cccc(C(C)(C)C)c1 1602841 168862794 /nfs/dbraw/zinc/86/27/94/168862794.db2.gz JTIAYWZZZOZUTK-UHFFFAOYSA-N 0 0 148.249 3.293 50 0 in-vitro AGAARN Cc1cccc(N)c1Oc1ccccc1 75601268 168867598 /nfs/dbraw/zinc/86/75/98/168867598.db2.gz XKHJBOMKTIVLMP-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1cccc(Cl)c1NC(C)C 85387762 168868422 /nfs/dbraw/zinc/86/84/22/168868422.db2.gz JKIJTEKYCLUFOB-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN Cc1cccc(NC2CCCC2)c1 19877060 168869204 /nfs/dbraw/zinc/86/92/04/168869204.db2.gz SVXBISMQGDORIF-UHFFFAOYSA-N 0 0 175.275 3.350 50 0 AGAARN Cc1cccc(NC(C)C)c1C 19772370 168869991 /nfs/dbraw/zinc/86/99/91/168869991.db2.gz IUEHLAXLHVYGLI-UHFFFAOYSA-N 0 0 163.264 3.124 50 0 AGAARN Cc1cccc(Oc2ccccc2N)c1 2533920 168870540 /nfs/dbraw/zinc/87/05/40/168870540.db2.gz FIOLZDYDNLDKJZ-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 AGAARN Cc1cccc(Oc2cccnc2)c1 95918149 168870553 /nfs/dbraw/zinc/87/05/53/168870553.db2.gz OKCYLMWSGYDGKY-UHFFFAOYSA-N 0 0 185.226 3.182 50 0 AGAARN Cc1cccc([C@H]2C=CCCC2)n1 45028372 168874531 /nfs/dbraw/zinc/87/45/31/168874531.db2.gz ZSNPJUFIKVIOFC-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cccc2c1-c1ccccc1C2=O 1853558 168877706 /nfs/dbraw/zinc/87/77/06/168877706.db2.gz QCVMLXNTSUFLGI-UHFFFAOYSA-N 0 0 194.233 3.206 50 0 AGAARN Cc1cccc2c1CCC[C@H]2C 57988961 168878322 /nfs/dbraw/zinc/87/83/22/168878322.db2.gz BMADLDGHUBLVMQ-SNVBAGLBSA-N 0 0 160.260 3.435 50 0 in-vitro AGAARN Cc1cccc2c1N[C@H](C)C[C@@H]2C 1293503 168879399 /nfs/dbraw/zinc/87/93/99/168879399.db2.gz WHMVYUBNTUXFMP-VHSXEESVSA-N 0 0 175.275 3.303 50 0 AGAARN Cc1cccc2c1S[C@@H](C)CC2=O 37665867 168879957 /nfs/dbraw/zinc/87/99/57/168879957.db2.gz CVEUXQJOLACEEO-QMMMGPOBSA-N 0 0 192.283 3.062 50 0 AGAARN Cc1cccc2cccc(C)c12 2034704 168881141 /nfs/dbraw/zinc/88/11/41/168881141.db2.gz XAABPYINPXYOLM-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN Cc1ccccc1-c1ccccc1C=O 1258066 168881478 /nfs/dbraw/zinc/88/14/78/168881478.db2.gz SEEYJCMPEVOYTF-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1ccccc1-c1cccc(O)c1 16947004 168881517 /nfs/dbraw/zinc/88/15/17/168881517.db2.gz MCSAAIIHOSTYBC-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN Cc1ccccc1-c1ccc(C=O)cc1 1258895 168881786 /nfs/dbraw/zinc/88/17/86/168881786.db2.gz HERVRULEZPWOIG-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1cccc2sccc12 2538938 168882334 /nfs/dbraw/zinc/88/23/34/168882334.db2.gz RPKWIZPGQZKQKY-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 AGAARN Cc1cccc2ccsc12 2504561 168882377 /nfs/dbraw/zinc/88/23/77/168882377.db2.gz PIHVNUSWMTZFBD-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 in-vitro AGAARN Cc1ccnc(-c2ccsc2)c1 45028394 168888240 /nfs/dbraw/zinc/88/82/40/168888240.db2.gz LEYVUBQZJAYOOV-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1ccnc([C@@H]2C=CCCC2)c1 45028377 168890011 /nfs/dbraw/zinc/89/00/11/168890011.db2.gz AOAGBWFKRQVCIR-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccnc(NCc2ccccc2)c1 2141063 168890145 /nfs/dbraw/zinc/89/01/45/168890145.db2.gz QHDJYTUZWBABGW-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN Cc1ccncc1-c1ccsc1 45028397 168892168 /nfs/dbraw/zinc/89/21/68/168892168.db2.gz SBQCIQZRUGSFRG-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1ccncc1[C@@H]1C=CCCC1 45028385 168893358 /nfs/dbraw/zinc/89/33/58/168893358.db2.gz ZFYRWLYEWWQUFS-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccncc1[C@H]1C=CCCC1 45028384 168893644 /nfs/dbraw/zinc/89/36/44/168893644.db2.gz ZFYRWLYEWWQUFS-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cnc2[nH]c3ccccc3c2c1 22062778 168909209 /nfs/dbraw/zinc/90/92/09/168909209.db2.gz KZCHBHJWVHWOCE-UHFFFAOYSA-N 0 0 182.226 3.025 50 0 in-vitro AGAARN Cc1coc2ccc(Cl)cc12 34545736 168919494 /nfs/dbraw/zinc/91/94/94/168919494.db2.gz GBSSYXMLLXIOCV-UHFFFAOYSA-N 0 0 166.607 3.395 50 0 AGAARN Cc1csc(-c2ccccc2)n1 2564312 168919849 /nfs/dbraw/zinc/91/98/49/168919849.db2.gz IPOHWQDCODUHTD-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1csc(Nc2ccccc2)n1 8306914 168921217 /nfs/dbraw/zinc/92/12/17/168921217.db2.gz NTVCLKICUVTCND-UHFFFAOYSA-N 0 0 190.271 3.195 50 0 AGAARN Cc1csc2sc(C=O)c(C)c12 161077 168921825 /nfs/dbraw/zinc/92/18/25/168921825.db2.gz WEAXSPMHCXWYPF-UHFFFAOYSA-N 0 0 196.296 3.392 50 0 in-vitro AGAARN Cc1csc2ccc(F)cc12 161495 168923347 /nfs/dbraw/zinc/92/33/47/168923347.db2.gz ARYSXQXKEJNADL-UHFFFAOYSA-N 0 0 166.220 3.349 50 0 in-vitro AGAARN Cc1nc(-c2ccccc2C)cs1 95616941 168929664 /nfs/dbraw/zinc/92/96/64/168929664.db2.gz UFZGMGWMVWKZEU-UHFFFAOYSA-N 0 0 189.283 3.427 50 0 AGAARN Cc1nc2c(ccc3ccccc32)o1 179492 168954640 /nfs/dbraw/zinc/95/46/40/168954640.db2.gz JCTNVNANPZAULC-UHFFFAOYSA-N 0 0 183.210 3.289 50 0 in-vitro AGAARN Cc1nc2cc(Cl)c(C)cc2o1 410209 168956289 /nfs/dbraw/zinc/95/62/89/168956289.db2.gz MZVRZUMWXILVOE-UHFFFAOYSA-N 0 0 181.622 3.098 50 0 AGAARN Cc1nc2cccc3cccc(c32)n1C 205502 168958931 /nfs/dbraw/zinc/95/89/31/168958931.db2.gz STQXWPANZYEXBI-UHFFFAOYSA-N 0 0 196.253 3.035 50 0 AGAARN Cc1ncc(-c2c[nH]c3ccccc23)o1 1639669 168962552 /nfs/dbraw/zinc/96/25/52/168962552.db2.gz WZJPGCHCOHYLMB-UHFFFAOYSA-N 0 0 198.225 3.131 50 0 in-vitro AGAARN Cc1ncc(C(F)(F)F)cc1Cl 2539763 168964611 /nfs/dbraw/zinc/96/46/11/168964611.db2.gz NKYBAQUYKRUCIO-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 in-vitro AGAARN Cc1nsc2ccc(Cl)cc12 339079 169007218 /nfs/dbraw/zinc/00/72/18/169007218.db2.gz GCERLHGSIDVQQQ-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN Cc1oc(-c2ccccc2)cc1C=O 158809 169007983 /nfs/dbraw/zinc/00/79/83/169007983.db2.gz QRBXYIYZWZGINC-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN Cc1oc2ccccc2c1C 2555390 169009980 /nfs/dbraw/zinc/00/99/80/169009980.db2.gz YGBXXWTZWLALGR-UHFFFAOYSA-N 0 0 146.189 3.050 50 0 endogenous,in-man AGAARN Cc1sc2ccccc2c1C=O 5724454 169015095 /nfs/dbraw/zinc/01/50/95/169015095.db2.gz GDAUIGNXYBQHNU-UHFFFAOYSA-N 0 0 176.240 3.022 50 0 in-vitro AGAARN Cc1sc(N)nc1C1CCCCC1 238853579 169015424 /nfs/dbraw/zinc/01/54/24/169015424.db2.gz KEOSPSSPJQDGQW-UHFFFAOYSA-N 0 0 196.319 3.081 50 0 AGAARN Cc1scc(Br)c1C 86035929 169015908 /nfs/dbraw/zinc/01/59/08/169015908.db2.gz GJHAWQJOXYVXFF-UHFFFAOYSA-N 0 0 191.093 3.127 50 0 AGAARN ClC1=C[C@H]2O[C@@H](C1)c1ccccc12 45028162 169017941 /nfs/dbraw/zinc/01/79/41/169017941.db2.gz NNPPALXGPICMTJ-MNOVXSKESA-N 0 0 192.645 3.325 50 0 AGAARN Clc1cc2ccccc2o1 6118045 169021110 /nfs/dbraw/zinc/02/11/10/169021110.db2.gz GDRNNORFRGCNGA-UHFFFAOYSA-N 0 0 152.580 3.086 50 0 AGAARN Clc1ccc(-c2cccnc2)s1 45028337 169021136 /nfs/dbraw/zinc/02/11/36/169021136.db2.gz ICAMVATULJAWLY-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 AGAARN Clc1cc2ncoc2cc1Cl 59512276 169021190 /nfs/dbraw/zinc/02/11/90/169021190.db2.gz LMICINUYKWISNU-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 AGAARN Clc1cc(Cl)nc(Cl)c1 158339 169021319 /nfs/dbraw/zinc/02/13/19/169021319.db2.gz FJNNGKMAGDPVIU-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1ccc(-c2cscn2)cc1 1520192 169021367 /nfs/dbraw/zinc/02/13/67/169021367.db2.gz NHPGTSMKZRIWCJ-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 in-vitro AGAARN Clc1cc(Cl)c2[nH]ccc2c1 21987777 169021491 /nfs/dbraw/zinc/02/14/91/169021491.db2.gz RKGKZFMRYKCMEJ-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 AGAARN Clc1ccc(-c2ccncc2)cc1 13281610 169021643 /nfs/dbraw/zinc/02/16/43/169021643.db2.gz AVQOPXNLTUXDRU-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 AGAARN Clc1ccc(-c2ccccn2)s1 34265471 169021690 /nfs/dbraw/zinc/02/16/90/169021690.db2.gz YSAKLCVWYHBULP-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 AGAARN Clc1cc(Cl)c(Cl)cn1 21986485 169021735 /nfs/dbraw/zinc/02/17/35/169021735.db2.gz ZJKMPIAMSJCNFI-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1cc2occc2c(Cl)n1 39369289 169021745 /nfs/dbraw/zinc/02/17/45/169021745.db2.gz ACNXCJXVMOWCRQ-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 AGAARN Clc1ccc(-c2ccccn2)cc1 15441416 169021818 /nfs/dbraw/zinc/02/18/18/169021818.db2.gz WHXIEVDMCNQVOV-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 in-vitro AGAARN Clc1ccc(-c2ccsc2)cn1 45028400 169021853 /nfs/dbraw/zinc/02/18/53/169021853.db2.gz AOZCXDZJFSHRGH-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 AGAARN Clc1cc2cc[nH]c2cc1Cl 2572506 169021862 /nfs/dbraw/zinc/02/18/62/169021862.db2.gz ILINOHVVKWYAFM-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1ccc(-c2cccnc2)cc1 19721862 169021884 /nfs/dbraw/zinc/02/18/84/169021884.db2.gz TYNIXEJSFQOEQF-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 AGAARN Clc1[nH]c2ccccc2c1Cl 32299821 169021936 /nfs/dbraw/zinc/02/19/36/169021936.db2.gz QOQGUYAEXRBZQN-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1cc(-c2ccccc2)ccn1 2599003 169022147 /nfs/dbraw/zinc/02/21/47/169022147.db2.gz MROTUXXYBNRZSG-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 in-vitro AGAARN Clc1cc(C2CCCCC2)ncn1 38579932 169022281 /nfs/dbraw/zinc/02/22/81/169022281.db2.gz LSVULPMVIPIAEE-UHFFFAOYSA-N 0 0 196.681 3.178 50 0 AGAARN Clc1ccc(-c2ccccc2)cn1 2599019 169022286 /nfs/dbraw/zinc/02/22/86/169022286.db2.gz GPTCNPDHDYHZER-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 in-vitro AGAARN Clc1ccc(-n2cccc2)cc1 138294 169022333 /nfs/dbraw/zinc/02/23/33/169022333.db2.gz LTOQUFIOYDCJFJ-UHFFFAOYSA-N 0 0 177.634 3.131 50 0 in-vitro AGAARN Clc1cc(Cl)c2cc[nH]c2c1 12647773 169022351 /nfs/dbraw/zinc/02/23/51/169022351.db2.gz NIXGYRHZQFZCCV-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1cc(Br)cs1 6661630 169022477 /nfs/dbraw/zinc/02/24/77/169022477.db2.gz FEDTVFXCDOSSOK-UHFFFAOYSA-N 0 0 197.484 3.164 50 0 in-vitro AGAARN Clc1ccc(C2CCCCC2)nn1 37367472 169022762 /nfs/dbraw/zinc/02/27/62/169022762.db2.gz OSBMBMWDFRMICE-UHFFFAOYSA-N 0 0 196.681 3.178 50 0 AGAARN Clc1ccc(Cl)c(Cl)n1 2033905 169022888 /nfs/dbraw/zinc/02/28/88/169022888.db2.gz GPAKJVMKNDXBHH-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1ccc([C@H]2CO2)cc1Cl 12649719 169022899 /nfs/dbraw/zinc/02/28/99/169022899.db2.gz HIOFHWTUAOODBJ-MRVPVSSYSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc2cc[nH]c2c1Cl 39198721 169022901 /nfs/dbraw/zinc/02/29/01/169022901.db2.gz UWHWAXCLSNQVAG-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1ccc2c(c1)NCCCS2 72296311 169022923 /nfs/dbraw/zinc/02/29/23/169022923.db2.gz FDJOXOUWWNWVSE-UHFFFAOYSA-N 0 0 199.706 3.248 50 0 in-vitro AGAARN Clc1ccc2[nH]ccc2c1Cl 34291471 169022976 /nfs/dbraw/zinc/02/29/76/169022976.db2.gz MUWQPYPTCAUUGM-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1ccc(Cl)s1 1690277 169022979 /nfs/dbraw/zinc/02/29/79/169022979.db2.gz FGYBDASKYMSNCX-UHFFFAOYSA-N 0 0 153.033 3.055 50 0 in-vitro AGAARN Clc1ccc([C@H]2CO2)c(Cl)c1 6091991 169023133 /nfs/dbraw/zinc/02/31/33/169023133.db2.gz ZRMLHFOKDLDAIB-MRVPVSSYSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc2ccccc2c1 2041199 169023196 /nfs/dbraw/zinc/02/31/96/169023196.db2.gz CGYGETOMCSJHJU-UHFFFAOYSA-N 0 0 162.619 3.493 50 0 in-vitro AGAARN Clc1ccc(NCC2CC2)cc1 8699706 169023284 /nfs/dbraw/zinc/02/32/84/169023284.db2.gz WFMRFDUZTOOYKV-UHFFFAOYSA-N 0 0 181.666 3.162 50 0 in-vitro AGAARN Clc1ccc(Cl)c([C@@H]2CO2)c1 22176367 169023321 /nfs/dbraw/zinc/02/33/21/169023321.db2.gz NYBOOEJUTPHCNU-QMMMGPOBSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc([C@@H]2CO2)cc1Cl 12649714 169023556 /nfs/dbraw/zinc/02/35/56/169023556.db2.gz HIOFHWTUAOODBJ-QMMMGPOBSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc2nc(Cl)oc2c1 3880827 169023578 /nfs/dbraw/zinc/02/35/78/169023578.db2.gz LVVQTPZQNHQLOM-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 AGAARN Clc1ccc([C@@H]2CO2)c(Cl)c1 6091972 169023705 /nfs/dbraw/zinc/02/37/05/169023705.db2.gz ZRMLHFOKDLDAIB-QMMMGPOBSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc(Cl)c([C@H]2CO2)c1 22176370 169023752 /nfs/dbraw/zinc/02/37/52/169023752.db2.gz NYBOOEJUTPHCNU-MRVPVSSYSA-N 0 0 189.041 3.065 50 0 in-vitro AGAARN Clc1ccc2c(c1)CCCCN2 19795743 169023829 /nfs/dbraw/zinc/02/38/29/169023829.db2.gz FMZMCEKXCHBLKI-UHFFFAOYSA-N 0 0 181.666 3.088 50 0 in-vitro AGAARN Clc1ccc2c(c1)NCCCC2 19795753 169023917 /nfs/dbraw/zinc/02/39/17/169023917.db2.gz MFGIVSYMDUSOGY-UHFFFAOYSA-N 0 0 181.666 3.088 50 0 in-vitro AGAARN Clc1ccc(Cl)c2[nH]ccc12 14986085 169023927 /nfs/dbraw/zinc/02/39/27/169023927.db2.gz WYCCABIEVMZKJK-UHFFFAOYSA-N 0 0 186.041 3.475 50 0 in-vitro AGAARN Clc1ccc(OCC2CC2)cc1 73711335 169023994 /nfs/dbraw/zinc/02/39/94/169023994.db2.gz OHSBEOTUHJXLGV-UHFFFAOYSA-N 0 0 182.650 3.129 50 0 AGAARN Clc1ccc2c(Cl)noc2c1 34091285 169024089 /nfs/dbraw/zinc/02/40/89/169024089.db2.gz POPXRBHETNDMFP-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 in-vitro AGAARN Clc1cccc(-c2ccccc2)n1 2382952 169024369 /nfs/dbraw/zinc/02/43/69/169024369.db2.gz YTAGJMFBUAHVDP-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 in-vitro AGAARN Clc1cccc2c1CCCCN2 19795733 169024412 /nfs/dbraw/zinc/02/44/12/169024412.db2.gz CBLJVSNJJAVSEL-UHFFFAOYSA-N 0 0 181.666 3.088 50 0 in-vitro AGAARN Clc1ccnc(-c2ccccc2)c1 2599005 169024424 /nfs/dbraw/zinc/02/44/24/169024424.db2.gz BFRWDRFLYBYSFX-UHFFFAOYSA-N 0 0 189.645 3.402 50 0 AGAARN Clc1ccc2oc(Cl)nc2c1 14988042 169024549 /nfs/dbraw/zinc/02/45/49/169024549.db2.gz JOXBFDPBVQGJOJ-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 in-vitro AGAARN Clc1cccnc1OC1CCCC1 95495951 169024608 /nfs/dbraw/zinc/02/46/08/169024608.db2.gz AWPCNBQOOZZCTF-UHFFFAOYSA-N 0 0 197.665 3.056 50 0 AGAARN Clc1cccc(OCC2CC2)c1 73711338 169024809 /nfs/dbraw/zinc/02/48/09/169024809.db2.gz LYNGTZHUXZKHFW-UHFFFAOYSA-N 0 0 182.650 3.129 50 0 AGAARN Clc1cccc(C2CC2)c1 79006896 169024821 /nfs/dbraw/zinc/02/48/21/169024821.db2.gz DMNVVDKAAZRUGR-UHFFFAOYSA-N 0 0 152.624 3.217 50 0 AGAARN Clc1ccc2occc2c1 6094320 169024901 /nfs/dbraw/zinc/02/49/01/169024901.db2.gz CPJOPFBXUHIQQL-UHFFFAOYSA-N 0 0 152.580 3.086 50 0 in-vitro AGAARN Clc1ccccc1-c1cscn1 1520194 169024953 /nfs/dbraw/zinc/02/49/53/169024953.db2.gz ROCHUAAGBAFUFU-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 in-vitro AGAARN Clc1cccc(Br)c1 388148 169025084 /nfs/dbraw/zinc/02/50/84/169025084.db2.gz JRGGUPZKKTVKOV-UHFFFAOYSA-N 0 0 191.455 3.103 50 0 AGAARN Clc1ccc2onc(Cl)c2c1 34091284 169025109 /nfs/dbraw/zinc/02/51/09/169025109.db2.gz PJMDBZXSQGQSDQ-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 in-vitro AGAARN Clc1cccc(-c2cscn2)c1 1520193 169025138 /nfs/dbraw/zinc/02/51/38/169025138.db2.gz KFPWVAITWYKXDQ-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 in-vitro AGAARN Clc1cccc(NC2CCCC2)n1 42783963 169025175 /nfs/dbraw/zinc/02/51/75/169025175.db2.gz NUKXRZVOIWRVFT-UHFFFAOYSA-N 0 0 196.681 3.090 50 0 AGAARN Clc1ccccc1Br 404308 169025201 /nfs/dbraw/zinc/02/52/01/169025201.db2.gz QBELEDRHMPMKHP-UHFFFAOYSA-N 0 0 191.455 3.103 50 0 AGAARN Clc1ccccc1-n1cccc1 1519665 169025256 /nfs/dbraw/zinc/02/52/56/169025256.db2.gz YNSZCXYIEIKMGI-UHFFFAOYSA-N 0 0 177.634 3.131 50 0 in-vitro AGAARN Clc1cccc2ccoc12 6095049 169025296 /nfs/dbraw/zinc/02/52/96/169025296.db2.gz AROWSPBDKGWJNQ-UHFFFAOYSA-N 0 0 152.580 3.086 50 0 in-vitro AGAARN Clc1ccccc1OCC1CC1 73711339 169025315 /nfs/dbraw/zinc/02/53/15/169025315.db2.gz YQINGCRCZMDZMX-UHFFFAOYSA-N 0 0 182.650 3.129 50 0 AGAARN Clc1ccnc(Cl)c1Cl 91301721 169025558 /nfs/dbraw/zinc/02/55/58/169025558.db2.gz VMHZXXPDUOVTHD-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1cccc2ccccc12 1693310 169025669 /nfs/dbraw/zinc/02/56/69/169025669.db2.gz JTPNRXUCIXHOKM-UHFFFAOYSA-N 0 0 162.619 3.493 50 0 in-vitro AGAARN Clc1cccnc1C1CCC1 97758338 169025753 /nfs/dbraw/zinc/02/57/53/169025753.db2.gz XCZDYRFNNSWVPT-UHFFFAOYSA-N 0 0 167.639 3.003 50 0 in-vitro AGAARN Clc1cccc(-n2cccc2)c1 1519679 169025775 /nfs/dbraw/zinc/02/57/75/169025775.db2.gz HWMRXZSUBAGZCK-UHFFFAOYSA-N 0 0 177.634 3.131 50 0 in-vitro AGAARN Clc1cscc1Br 39213303 169026356 /nfs/dbraw/zinc/02/63/56/169026356.db2.gz VNCFHBFARUKCOA-UHFFFAOYSA-N 0 0 197.484 3.164 50 0 in-vitro AGAARN Clc1cncc(Cl)c1Cl 403158 169026427 /nfs/dbraw/zinc/02/64/27/169026427.db2.gz KKWRVUBDCJQHBZ-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1cscc1Cl 6091144 169026498 /nfs/dbraw/zinc/02/64/98/169026498.db2.gz QVFXSOFIEKYPOE-UHFFFAOYSA-N 0 0 153.033 3.055 50 0 in-vitro AGAARN Clc1cnc(Cl)c(Cl)c1 84933 169026535 /nfs/dbraw/zinc/02/65/35/169026535.db2.gz CNLIIAKAAMFCJG-UHFFFAOYSA-N 0 0 182.437 3.042 50 0 in-vitro AGAARN Clc1ccsc1Cl 2584557 169026891 /nfs/dbraw/zinc/02/68/91/169026891.db2.gz LVNVLQIXMBTMPH-UHFFFAOYSA-N 0 0 153.033 3.055 50 0 AGAARN Clc1ccsc1Br 12959127 169026894 /nfs/dbraw/zinc/02/68/94/169026894.db2.gz MHRHSJIWGVBMLY-UHFFFAOYSA-N 0 0 197.484 3.164 50 0 in-vitro AGAARN Clc1coc2ccccc12 39136297 169026940 /nfs/dbraw/zinc/02/69/40/169026940.db2.gz GTCFHQUPWIYIIY-UHFFFAOYSA-N 0 0 152.580 3.086 50 0 AGAARN Clc1sccc1Br 1023254 169027404 /nfs/dbraw/zinc/02/74/04/169027404.db2.gz KSHOQKKCPJELBV-UHFFFAOYSA-N 0 0 197.484 3.164 50 0 in-vitro AGAARN Clc1noc2c(Cl)cccc12 34559478 169028314 /nfs/dbraw/zinc/02/83/14/169028314.db2.gz AUVGGVBYFLRRQX-UHFFFAOYSA-N 0 0 188.013 3.135 50 0 in-vitro AGAARN Clc1ncc(-c2ccccc2)s1 21982994 169028468 /nfs/dbraw/zinc/02/84/68/169028468.db2.gz UNVPEJONCUTPSB-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 in-vitro AGAARN Cn1c(C(C)(C)C)csc1=S 343071 169031435 /nfs/dbraw/zinc/03/14/35/169031435.db2.gz ABLRWXROYIRJHO-UHFFFAOYSA-N 0 0 187.333 3.114 50 0 AGAARN Cn1c2ccccc2c2ccccc21 1710634 169035459 /nfs/dbraw/zinc/03/54/59/169035459.db2.gz SDFLTYHTFPTIGX-UHFFFAOYSA-N 0 0 181.238 3.332 50 0 in-vitro AGAARN F/C(Cl)=C(\Cl)C(F)(F)F 2525256 169070444 /nfs/dbraw/zinc/07/04/44/169070444.db2.gz BJDGSGIFQVXSGD-UPHRSURJSA-N 0 0 182.931 3.165 50 0 in-vitro AGAARN FC(F)(F)/C=C(\Cl)C(F)(F)F 63148354 169070859 /nfs/dbraw/zinc/07/08/59/169070859.db2.gz JRENXZBKMHPULY-UPHRSURJSA-N 0 0 198.493 3.234 50 0 in-vitro AGAARN FC(F)(F)C1(C(F)(F)F)CCC1 44404998 169070892 /nfs/dbraw/zinc/07/08/92/169070892.db2.gz FTEQKPHQBGGWFL-UHFFFAOYSA-N 0 0 192.102 3.281 50 0 AGAARN FC(F)(F)Cc1ccc(Cl)cc1 72265647 169071048 /nfs/dbraw/zinc/07/10/48/169071048.db2.gz SLKTYKYFICQXID-UHFFFAOYSA-N 0 0 194.583 3.445 50 0 AGAARN FC(F)(F)C1CCCCC1 57218777 169071070 /nfs/dbraw/zinc/07/10/70/169071070.db2.gz QXPZOKVSFMRGMQ-UHFFFAOYSA-N 0 0 152.159 3.129 50 0 in-vitro AGAARN FC(F)(F)C1(c2ccccc2)CC1 63148495 169071117 /nfs/dbraw/zinc/07/11/17/169071117.db2.gz RBZAHILDWCBKFX-UHFFFAOYSA-N 0 0 186.176 3.281 50 0 in-vitro AGAARN FC(F)(F)CSc1ccccc1 37628830 169071149 /nfs/dbraw/zinc/07/11/49/169071149.db2.gz RIDGXQZZOXMNLI-UHFFFAOYSA-N 0 0 192.205 3.341 50 0 AGAARN FC(F)(F)Oc1ccc(Cl)cc1 5225638 169071170 /nfs/dbraw/zinc/07/11/70/169071170.db2.gz SELFZOLQRDPBKC-UHFFFAOYSA-N 0 0 196.555 3.239 50 0 in-vitro AGAARN FC(F)(F)Oc1cccc(Cl)c1 153363 169071293 /nfs/dbraw/zinc/07/12/93/169071293.db2.gz OLDJEKBXICPMAS-UHFFFAOYSA-N 0 0 196.555 3.239 50 0 in-vitro AGAARN FC(F)(F)C(F)(F)c1ccccc1 66329340 169071326 /nfs/dbraw/zinc/07/13/26/169071326.db2.gz XYKZEZPREAUXDQ-UHFFFAOYSA-N 0 0 196.118 3.341 50 0 in-vitro AGAARN FC(F)(F)C(Cl)=C(Cl)Cl 1847423 169071513 /nfs/dbraw/zinc/07/15/13/169071513.db2.gz QSSVZVNYQIGOJR-UHFFFAOYSA-N 0 0 199.386 3.434 50 0 in-vitro AGAARN FC(F)(F)CCCC(F)(F)F 64370139 169071570 /nfs/dbraw/zinc/07/15/70/169071570.db2.gz NZEXBCLLEJJKOM-UHFFFAOYSA-N 0 0 180.091 3.281 50 0 in-vitro AGAARN FC(F)(F)C1=CCc2ccccc21 66329376 169071802 /nfs/dbraw/zinc/07/18/02/169071802.db2.gz PCPRMODISMAALW-UHFFFAOYSA-N 0 0 184.160 3.188 50 0 in-vitro AGAARN FC(F)(F)Cc1ccccc1Cl 66329377 169071841 /nfs/dbraw/zinc/07/18/41/169071841.db2.gz WGQGWJIUZVXRKN-UHFFFAOYSA-N 0 0 194.583 3.445 50 0 AGAARN FC(F)(F)Oc1ccccc1Cl 2513202 169071893 /nfs/dbraw/zinc/07/18/93/169071893.db2.gz NZRLCYJRHKUVCV-UHFFFAOYSA-N 0 0 196.555 3.239 50 0 in-vitro AGAARN FC(F)(F)CCNc1ccccc1 37855088 169072020 /nfs/dbraw/zinc/07/20/20/169072020.db2.gz NKLPAFRXRSJJAD-UHFFFAOYSA-N 0 0 189.180 3.051 50 0 in-vitro AGAARN FC(F)(F)CC(F)(Cl)Cl 2578124 169072040 /nfs/dbraw/zinc/07/20/40/169072040.db2.gz JBSUEXFKGWKQFC-UHFFFAOYSA-N 0 0 184.947 3.040 50 0 AGAARN FC(F)(F)CCc1ccccc1 2555227 169072064 /nfs/dbraw/zinc/07/20/64/169072064.db2.gz NLMURJDGDBEMAB-UHFFFAOYSA-N 0 0 174.165 3.182 50 0 AGAARN FC(F)(F)c1ccnc2ccccc12 16159762 169072186 /nfs/dbraw/zinc/07/21/86/169072186.db2.gz CLYXBXQWMBMXLO-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 AGAARN FC(F)(F)c1ccc2cnccc2c1 82048497 169072197 /nfs/dbraw/zinc/07/21/97/169072197.db2.gz FFXLPXFDDMEXSB-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 AGAARN FC(F)(F)c1cccc2cc[nH]c12 26894090 169072228 /nfs/dbraw/zinc/07/22/28/169072228.db2.gz VRAYAPZSEPNOTI-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 AGAARN FC(F)(F)c1c[nH]c2ccccc12 21996034 169072248 /nfs/dbraw/zinc/07/22/48/169072248.db2.gz CLSZROKTPWVQKB-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 AGAARN FC(F)(F)c1ccc2ccccc2n1 12937044 169072263 /nfs/dbraw/zinc/07/22/63/169072263.db2.gz YZSRICFIQLVSMQ-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)(F)[C@H]1C[C@@H]1c1ccccc1 95628905 169072349 /nfs/dbraw/zinc/07/23/49/169072349.db2.gz QIPWAYGGNPOMGQ-BDAKNGLRSA-N 0 0 186.176 3.352 50 0 AGAARN FC(F)(F)c1ccc(Cl)s1 15442288 169072379 /nfs/dbraw/zinc/07/23/79/169072379.db2.gz NCAHHLZLBJDFMP-UHFFFAOYSA-N 0 0 186.585 3.420 50 0 AGAARN FC(F)(F)c1cccc2[nH]ccc12 26894081 169072405 /nfs/dbraw/zinc/07/24/05/169072405.db2.gz YTVBZSLUNRYKID-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 in-vitro AGAARN FC(F)(F)c1cccc(Cl)c1 1706163 169072426 /nfs/dbraw/zinc/07/24/26/169072426.db2.gz YTCGOUNVIAWCMG-UHFFFAOYSA-N 0 0 180.556 3.359 50 0 in-vitro AGAARN FC(F)(F)c1ccc(Cl)cc1 1706164 169072476 /nfs/dbraw/zinc/07/24/76/169072476.db2.gz QULYNCCPRWKEMF-UHFFFAOYSA-N 0 0 180.556 3.359 50 0 in-vitro AGAARN FC(F)(F)c1cc2ccccc2[nH]1 2539085 169072519 /nfs/dbraw/zinc/07/25/19/169072519.db2.gz QFHVHZJGQWMBTE-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 in-vitro AGAARN FC(F)(F)c1cccc2cccnc12 12359480 169072602 /nfs/dbraw/zinc/07/26/02/169072602.db2.gz AJXUSUNIYLSPER-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)(F)c1ccc2cc[nH]c2c1 2564310 169072663 /nfs/dbraw/zinc/07/26/63/169072663.db2.gz BPYBYPREOVLFED-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 in-vitro AGAARN FC(F)(F)c1ccc2c(c1)CC=C2 138431000 169072692 /nfs/dbraw/zinc/07/26/92/169072692.db2.gz YUVDIEALUPJKEE-UHFFFAOYSA-N 0 0 184.160 3.275 50 0 in-vitro AGAARN FC(F)(F)c1ccc2cccnc2c1 19615795 169072772 /nfs/dbraw/zinc/07/27/72/169072772.db2.gz CMMSEFHVUYEEDY-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)(F)c1cccc2cnccc12 30714870 169072776 /nfs/dbraw/zinc/07/27/76/169072776.db2.gz BFXXUPORXKYIBL-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)(F)c1ccccc1Cl 1706162 169072787 /nfs/dbraw/zinc/07/27/87/169072787.db2.gz DGRVQOKCSKDWIH-UHFFFAOYSA-N 0 0 180.556 3.359 50 0 AGAARN FC(F)(F)c1cnc2ccccc2c1 16677989 169072816 /nfs/dbraw/zinc/07/28/16/169072816.db2.gz GNURDPNECHIYFK-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 AGAARN FC(F)(F)c1ccc2occc2c1 72265792 169072885 /nfs/dbraw/zinc/07/28/85/169072885.db2.gz PZCIAKIDGUSIMF-UHFFFAOYSA-N 0 0 186.132 3.452 50 0 in-vitro AGAARN FC(F)(F)c1ccc2[nH]ccc2c1 2384138 169072957 /nfs/dbraw/zinc/07/29/57/169072957.db2.gz LCFDJWUYKUPBJM-UHFFFAOYSA-N 0 0 185.148 3.187 50 0 in-vitro AGAARN FC(F)(F)c1ccc2ncccc2c1 22016766 169073006 /nfs/dbraw/zinc/07/30/06/169073006.db2.gz YVALNRPQHHRMNT-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)(F)c1cccc2ncccc12 82789141 169073129 /nfs/dbraw/zinc/07/31/29/169073129.db2.gz YIFZKLFTSGGGQW-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 in-vitro AGAARN FC(F)Oc1ccc2ccccc2c1 1443208 169073428 /nfs/dbraw/zinc/07/34/28/169073428.db2.gz PHRDBYLNQKVKBB-UHFFFAOYSA-N 0 0 194.180 3.441 50 0 AGAARN FC(F)c1ccc2cccnc2c1 238661525 169073574 /nfs/dbraw/zinc/07/35/74/169073574.db2.gz CPYCSVBOWJMMBM-UHFFFAOYSA-N 0 0 179.169 3.172 50 0 in-vitro AGAARN FC(F)c1ccc2cc[nH]c2c1 3645913 169073610 /nfs/dbraw/zinc/07/36/10/169073610.db2.gz SSZMGMWFFIVDPL-UHFFFAOYSA-N 0 0 167.158 3.106 50 0 in-vitro AGAARN FC(F)=C[C@H]1C[C@H]2CC[C@@H]1C2 72482139 169073614 /nfs/dbraw/zinc/07/36/14/169073614.db2.gz KLUUNJKFMSNFBP-XLPZGREQSA-N 0 0 158.191 3.203 50 0 AGAARN FC(F)c1cnc(Cl)c(Cl)c1 39117347 169073627 /nfs/dbraw/zinc/07/36/27/169073627.db2.gz ODKRLOKESDPEPD-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 in-vitro AGAARN FC(F)c1ccc(Cl)cc1 71793123 169073735 /nfs/dbraw/zinc/07/37/35/169073735.db2.gz UNSMMYPOWHMIRS-UHFFFAOYSA-N 0 0 162.566 3.278 50 0 AGAARN FC(F)c1ncc(Cl)cc1Cl 77012129 169073935 /nfs/dbraw/zinc/07/39/35/169073935.db2.gz MGNVNKJDLXVVQR-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)c1ccnc(Cl)c1Cl 96179455 169073956 /nfs/dbraw/zinc/07/39/56/169073956.db2.gz OYUPPTKJLOFLJJ-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)c1nc2ccccc2s1 39625177 169074061 /nfs/dbraw/zinc/07/40/61/169074061.db2.gz VEWWMGMQZKGYPP-UHFFFAOYSA-N 0 0 185.198 3.234 50 0 AGAARN FC(F)c1cc(Cl)cnc1Cl 39117349 169074085 /nfs/dbraw/zinc/07/40/85/169074085.db2.gz GDFCUTHAIBYLSX-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 in-vitro AGAARN FC(F)c1c(Cl)cncc1Cl 73641060 169074094 /nfs/dbraw/zinc/07/40/94/169074094.db2.gz SQQNYQZGLSIAIG-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)SCc1ccccc1 32627719 169074144 /nfs/dbraw/zinc/07/41/44/169074144.db2.gz QMOWRNGLGDZHAF-UHFFFAOYSA-N 0 0 174.215 3.142 50 0 in-vitro AGAARN FC(F)c1cnc(Cl)cc1Cl 96179458 169074158 /nfs/dbraw/zinc/07/41/58/169074158.db2.gz TXSNCUKWHZYAGD-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)c1ccnc2ccccc12 77011941 169074175 /nfs/dbraw/zinc/07/41/75/169074175.db2.gz XZMKLTOLYFIMES-UHFFFAOYSA-N 0 0 179.169 3.172 50 0 AGAARN FC(F)Sc1ccccc1 2004047 169074275 /nfs/dbraw/zinc/07/42/75/169074275.db2.gz KDNBCPHMQJEQLV-UHFFFAOYSA-N 0 0 160.188 3.001 50 0 in-vitro AGAARN FC(F)c1cc(Cl)ncc1Cl 77012055 169074425 /nfs/dbraw/zinc/07/44/25/169074425.db2.gz SSHXHQFEKOXQKM-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)=C[C@H]1C[C@@H]2CC[C@H]1C2 72482138 169074523 /nfs/dbraw/zinc/07/45/23/169074523.db2.gz KLUUNJKFMSNFBP-GJMOJQLCSA-N 0 0 158.191 3.203 50 0 AGAARN FC(F)c1cc(-c2ccccc2)n[nH]1 4010074 169074543 /nfs/dbraw/zinc/07/45/43/169074543.db2.gz XLSJJOUDHYYMBG-UHFFFAOYSA-N 0 0 194.184 3.014 50 0 AGAARN FC(F)c1cc(Cl)nc(Cl)c1 77012052 169074577 /nfs/dbraw/zinc/07/45/77/169074577.db2.gz DSNKYXKLEBONAK-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 in-vitro AGAARN FC(F)c1nc(Cl)ccc1Cl 77012124 169074625 /nfs/dbraw/zinc/07/46/25/169074625.db2.gz CJBKXFSIJOYMGP-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)CNc1cccc(Cl)c1 2040809 169074777 /nfs/dbraw/zinc/07/47/77/169074777.db2.gz QSLIBRQKKASYQF-UHFFFAOYSA-N 0 0 191.608 3.017 50 0 in-vitro AGAARN FC(F)c1ccc(Cl)nc1Cl 77012069 169074807 /nfs/dbraw/zinc/07/48/07/169074807.db2.gz AODCNGJAAUFOII-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)c1ccc2ccccc2n1 77011925 169074950 /nfs/dbraw/zinc/07/49/50/169074950.db2.gz ZPSLQVUFNFDCGA-UHFFFAOYSA-N 0 0 179.169 3.172 50 0 AGAARN FC(F)c1c(Cl)ccnc1Cl 59206959 169075027 /nfs/dbraw/zinc/07/50/27/169075027.db2.gz KFPZXRBXQUGEJU-UHFFFAOYSA-N 0 0 197.999 3.326 50 0 AGAARN FC(F)c1cnc2ccccc2c1 77011934 169075096 /nfs/dbraw/zinc/07/50/96/169075096.db2.gz XDHSYBXDQCXLPM-UHFFFAOYSA-N 0 0 179.169 3.172 50 0 in-vitro AGAARN FC1(F)CC(OCc2ccccc2)C1 96032446 169075996 /nfs/dbraw/zinc/07/59/96/169075996.db2.gz FAMVCMFMKPHCPH-UHFFFAOYSA-N 0 0 198.212 3.001 50 0 AGAARN FC1(F)CC=C(Br)CC1 261494332 169076437 /nfs/dbraw/zinc/07/64/37/169076437.db2.gz VDVCIBBPVNAHOW-UHFFFAOYSA-N 0 0 197.022 3.084 50 0 AGAARN FC1=C(Br)CCCC1 71784991 169076491 /nfs/dbraw/zinc/07/64/91/169076491.db2.gz IVMHXVVKTNVPOT-UHFFFAOYSA-N 0 0 179.032 3.136 50 0 AGAARN FC12CC3CC(F)(C1)CC(F)(C3)C2 85412482 169076912 /nfs/dbraw/zinc/07/69/12/169076912.db2.gz XYBQGLJTESAKPT-UHFFFAOYSA-N 0 0 190.208 3.109 50 0 AGAARN FC1(F)CCC(C(F)(F)F)CC1 85650637 169077172 /nfs/dbraw/zinc/07/71/72/169077172.db2.gz JPWCGORNDYXDPH-UHFFFAOYSA-N 0 0 188.139 3.374 50 0 AGAARN Fc1ccc(-c2ccccn2)c(F)c1 21991817 169081208 /nfs/dbraw/zinc/08/12/08/169081208.db2.gz SSABEFIRGJISFH-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 in-vitro AGAARN Fc1ccc(-n2cccc2)cc1Cl 95933 169081321 /nfs/dbraw/zinc/08/13/21/169081321.db2.gz OTUVMHBKQQMSKB-UHFFFAOYSA-N 0 0 195.624 3.270 50 0 AGAARN Fc1cc(F)cc(CC(F)(F)F)c1 63361062 169081349 /nfs/dbraw/zinc/08/13/49/169081349.db2.gz UXVMFGQFAFZFBW-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN Fc1cc2ccncc2cc1Cl 90484645 169081504 /nfs/dbraw/zinc/08/15/04/169081504.db2.gz BCZPUVXMWIBIRE-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc(-c2ccccc2)cc1 1687561 169081633 /nfs/dbraw/zinc/08/16/33/169081633.db2.gz RUYZJEIKQYLEGZ-UHFFFAOYSA-N 0 0 172.202 3.493 50 0 in-vitro AGAARN Fc1ccc(-c2ccncc2F)cc1 47204575 169081883 /nfs/dbraw/zinc/08/18/83/169081883.db2.gz URLCYMOSLNOWLD-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 AGAARN Fc1cc(OC(F)F)ccc1Cl 95215461 169081994 /nfs/dbraw/zinc/08/19/94/169081994.db2.gz RKPZABLOAPYQPY-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 in-vitro AGAARN Fc1ccc(-c2cccnc2)cc1F 47216124 169082166 /nfs/dbraw/zinc/08/21/66/169082166.db2.gz FJSSLLWBMYKGDJ-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 in-vitro AGAARN Fc1cc2nccc(Cl)c2cc1F 35731098 169082246 /nfs/dbraw/zinc/08/22/46/169082246.db2.gz PQLSHJNDRZAUOG-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 in-vitro AGAARN Fc1cc(F)cc(NC2CCCC2)c1 19961647 169082271 /nfs/dbraw/zinc/08/22/71/169082271.db2.gz YCZTWADCGQTZQU-UHFFFAOYSA-N 0 0 197.228 3.319 50 0 AGAARN Fc1ccc(-c2c[nH]c(=S)o2)cc1 12505090 169082277 /nfs/dbraw/zinc/08/22/77/169082277.db2.gz DPACSQVMBJOBAK-UHFFFAOYSA-N 0 0 195.218 3.143 50 0 in-vitro AGAARN Fc1ccc(NC2CCCC2)cc1 19941993 169082449 /nfs/dbraw/zinc/08/24/49/169082449.db2.gz RPEBOBYTZXVRIK-UHFFFAOYSA-N 0 0 179.238 3.180 50 0 in-vitro AGAARN Fc1ccc(Cc2ccccc2)cc1 2565720 169082531 /nfs/dbraw/zinc/08/25/31/169082531.db2.gz ADCBAIUWZPOIMC-UHFFFAOYSA-N 0 0 186.229 3.417 50 0 in-vitro AGAARN Fc1ccc(Cc2cccs2)cc1 2569983 169082594 /nfs/dbraw/zinc/08/25/94/169082594.db2.gz YBIBLJMBFUFDOM-UHFFFAOYSA-N 0 0 192.258 3.478 50 0 in-vitro AGAARN Fc1ccc(F)c(-c2cccnc2)c1 47216119 169082722 /nfs/dbraw/zinc/08/27/22/169082722.db2.gz BVITXAGDOTVHCK-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 AGAARN Fc1ccc(F)c(NC2CCCC2)c1 19907770 169082784 /nfs/dbraw/zinc/08/27/84/169082784.db2.gz SBJBVEUXQPJPKT-UHFFFAOYSA-N 0 0 197.228 3.319 50 0 AGAARN Fc1ccc(NCc2ccco2)cc1 19942003 169082839 /nfs/dbraw/zinc/08/28/39/169082839.db2.gz ROZOFHGATNCKQS-UHFFFAOYSA-N 0 0 191.205 3.031 50 0 in-vitro AGAARN Fc1ccc(N2CCCC2)cc1Cl 16159043 169082949 /nfs/dbraw/zinc/08/29/49/169082949.db2.gz RYEWSNZSVSTBSF-UHFFFAOYSA-N 0 0 199.656 3.079 50 0 AGAARN Fc1ccc(OC(F)F)c(Cl)c1 34198316 169082977 /nfs/dbraw/zinc/08/29/77/169082977.db2.gz URIVXCYTLSMYHR-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1ccc(Cl)cc1Cl 157878 169082993 /nfs/dbraw/zinc/08/29/93/169082993.db2.gz BDJZCCWUSOZUQG-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 in-vitro AGAARN Fc1ccc(Cl)c(OC(F)F)c1 95215770 169083017 /nfs/dbraw/zinc/08/30/17/169083017.db2.gz QKWGYRSOAYSDFK-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1ccc(OC(F)F)cc1Cl 95215645 169083046 /nfs/dbraw/zinc/08/30/46/169083046.db2.gz GCKLRYNIRCSEQW-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1ccc(Cl)cc1OC(F)F 95215515 169083070 /nfs/dbraw/zinc/08/30/70/169083070.db2.gz PUFIYSDYTPNMHE-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1ccc(F)c(CC(F)(F)F)c1 66329397 169083144 /nfs/dbraw/zinc/08/31/44/169083144.db2.gz MECUPMKOWHDBBI-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN Fc1ccc(Cl)c(F)c1Cl 2512219 169083318 /nfs/dbraw/zinc/08/33/18/169083318.db2.gz XPHNTJXRSWNSNF-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 in-vitro AGAARN Fc1ccc(Cl)c2ncccc12 104467087 169083329 /nfs/dbraw/zinc/08/33/29/169083329.db2.gz LBYJRVZCGDZRCP-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc(Cl)cc1C(F)(F)F 49588096 169083337 /nfs/dbraw/zinc/08/33/37/169083337.db2.gz PFLGDQIWYTWKCM-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Fc1ccc(NC2CCCC2)cc1F 19918095 169083362 /nfs/dbraw/zinc/08/33/62/169083362.db2.gz AAMMQZAUOKLARI-UHFFFAOYSA-N 0 0 197.228 3.319 50 0 AGAARN Fc1ccc(F)c2c(Cl)ccnc12 35731094 169083473 /nfs/dbraw/zinc/08/34/73/169083473.db2.gz DZFRUXKPHJQFHH-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 in-vitro AGAARN Fc1ccc(Cl)c(Cl)c1 389655 169083623 /nfs/dbraw/zinc/08/36/23/169083623.db2.gz QSDKXMVGRLVIQV-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 in-vitro AGAARN Fc1ccc(Cl)c(C(F)(F)F)c1 63148593 169083700 /nfs/dbraw/zinc/08/37/00/169083700.db2.gz CBMMVERXHJUMCM-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Fc1ccc(Cl)cc1C(F)F 77012047 169083709 /nfs/dbraw/zinc/08/37/09/169083709.db2.gz CUIWMSBGEDMQLZ-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 in-vitro AGAARN Fc1ccc(F)c(C(F)F)c1F 112731933 169083761 /nfs/dbraw/zinc/08/37/61/169083761.db2.gz MNBYGCCILAZPAB-UHFFFAOYSA-N 0 0 182.091 3.042 50 0 AGAARN Fc1ccc2ccsc2c1 39088499 169084094 /nfs/dbraw/zinc/08/40/94/169084094.db2.gz IAWIFBMBSZRKGZ-UHFFFAOYSA-N 0 0 152.193 3.040 50 0 in-vitro AGAARN Fc1ccc2[nH]c3ccccc3c2c1 34754196 169084125 /nfs/dbraw/zinc/08/41/25/169084125.db2.gz IEUMYICVZHBVAV-UHFFFAOYSA-N 0 0 185.201 3.460 50 0 AGAARN Fc1ccc2[nH]c3c(c2c1)CCCC3 258546 169084141 /nfs/dbraw/zinc/08/41/41/169084141.db2.gz HSQOAURZPIFPOL-UHFFFAOYSA-N 0 0 189.233 3.186 50 0 AGAARN Fc1ccc2c(Cl)ccnc2c1F 36075570 169084329 /nfs/dbraw/zinc/08/43/29/169084329.db2.gz JFSJHYFLFHBTQL-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 in-vitro AGAARN Fc1ccc2cccnc2c1Cl 299805621 169084339 /nfs/dbraw/zinc/08/43/39/169084339.db2.gz XZDSHDNATUPBOV-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 AGAARN Fc1ccc2nc(Cl)ccc2c1 34450390 169084458 /nfs/dbraw/zinc/08/44/58/169084458.db2.gz USAYWGMYCNWTGO-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2c(c1)Cc1ccccc1-2 1679724 169084510 /nfs/dbraw/zinc/08/45/10/169084510.db2.gz SAKIZQTUUCRVJG-UHFFFAOYSA-N 0 0 184.213 3.397 50 0 in-vitro AGAARN Fc1ccc2cc(Cl)ncc2c1 95935333 169084576 /nfs/dbraw/zinc/08/45/76/169084576.db2.gz YGDRWTHVHZAKTA-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2ccc(Cl)nc2c1 71373499 169084745 /nfs/dbraw/zinc/08/47/45/169084745.db2.gz CZWRXWIIFBLBEH-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2c(Cl)nccc2c1 36258008 169084871 /nfs/dbraw/zinc/08/48/71/169084871.db2.gz QZBWBBHQRLUOTM-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2[nH]cc(CC3CC3)c2c1 96029509 169084894 /nfs/dbraw/zinc/08/48/94/169084894.db2.gz WJMUJJIUMVTFEG-UHFFFAOYSA-N 0 0 189.233 3.260 50 0 AGAARN Fc1ccc2[nH]cc(CC(F)F)c2c1 261508523 169084900 /nfs/dbraw/zinc/08/49/00/169084900.db2.gz UEKGEDKJZJCNMY-UHFFFAOYSA-N 0 0 199.175 3.115 50 0 AGAARN Fc1ccc2c(Cl)ccnc2c1 32099452 169084919 /nfs/dbraw/zinc/08/49/19/169084919.db2.gz TTXZTTXOYYOVEV-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2c(c1)[nH]c1ccccc12 22003766 169084971 /nfs/dbraw/zinc/08/49/71/169084971.db2.gz RQGSXFCTBTUNRR-UHFFFAOYSA-N 0 0 185.201 3.460 50 0 in-vitro AGAARN Fc1ccc(SC(F)(F)F)cc1 4334553 169084982 /nfs/dbraw/zinc/08/49/82/169084982.db2.gz BTKQCAUEXFTVNT-UHFFFAOYSA-N 0 0 196.168 3.438 50 0 in-vitro AGAARN Fc1ccc2c(CC3CC3)c[nH]c2c1 255190511 169085029 /nfs/dbraw/zinc/08/50/29/169085029.db2.gz XREZOFVBZFFWKE-UHFFFAOYSA-N 0 0 189.233 3.260 50 0 AGAARN Fc1ccc2nc(Cl)sc2c1 2455703 169085081 /nfs/dbraw/zinc/08/50/81/169085081.db2.gz ISIIQFDYFMPPOA-UHFFFAOYSA-N 0 0 187.626 3.089 50 0 in-vitro AGAARN Fc1ccc2ccnc(Cl)c2c1 82766574 169085214 /nfs/dbraw/zinc/08/52/14/169085214.db2.gz WZJWWTFRSPUCDG-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccc2nccc(Cl)c2c1 2565170 169085234 /nfs/dbraw/zinc/08/52/34/169085234.db2.gz CKTQPWIDUQGUGG-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cccc(Cl)c1C(F)F 96024796 169085437 /nfs/dbraw/zinc/08/54/37/169085437.db2.gz BYDKVPGJYJUHQU-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 AGAARN Fc1cccc(Cl)c1C(F)(F)F 2529875 169085532 /nfs/dbraw/zinc/08/55/32/169085532.db2.gz ILUCOEVDXAZECW-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Fc1cccc(-c2ccccc2)c1 65337260 169085664 /nfs/dbraw/zinc/08/56/64/169085664.db2.gz MRCAAFFMZODJBP-UHFFFAOYSA-N 0 0 172.202 3.493 50 0 in-vitro AGAARN Fc1cccc(/C=C/c2ccncc2)c1 34925433 169085781 /nfs/dbraw/zinc/08/57/81/169085781.db2.gz PIWWCRHLRHAEQD-SNAWJCMRSA-N 0 0 199.228 3.391 50 0 AGAARN Fc1cccc(F)c1CC(F)(F)F 66329424 169085791 /nfs/dbraw/zinc/08/57/91/169085791.db2.gz AVJSWZBVYWRUAJ-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN Fc1cccc(OC(F)F)c1Cl 95215535 169085825 /nfs/dbraw/zinc/08/58/25/169085825.db2.gz UPXOCIUSDYVHAZ-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1cccc(Cl)c1Cl 2528194 169085828 /nfs/dbraw/zinc/08/58/28/169085828.db2.gz NPXCSDPOOVOVDQ-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 AGAARN Fc1ccc2sccc2c1 36455756 169085875 /nfs/dbraw/zinc/08/58/75/169085875.db2.gz VKBPSLNJNKFVAC-UHFFFAOYSA-N 0 0 152.193 3.040 50 0 in-vitro AGAARN Fc1cccc(NCc2ccco2)c1 19920592 169085885 /nfs/dbraw/zinc/08/58/85/169085885.db2.gz JEBSIDAHOLYUIG-UHFFFAOYSA-N 0 0 191.205 3.031 50 0 in-vitro AGAARN Fc1cccc(CC(F)(F)F)c1F 66329337 169085920 /nfs/dbraw/zinc/08/59/20/169085920.db2.gz VAYWNVMYEGXERX-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN Fc1cccc(Cl)c1OC(F)F 84845387 169086028 /nfs/dbraw/zinc/08/60/28/169086028.db2.gz INHVSFGPYWTLQL-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1ccc2sc(Cl)nc2c1 71606447 169086143 /nfs/dbraw/zinc/08/61/43/169086143.db2.gz IHMBREJYLPBYSM-UHFFFAOYSA-N 0 0 187.626 3.089 50 0 in-vitro AGAARN Fc1cccc(C(F)(F)F)c1Cl 66329352 169086227 /nfs/dbraw/zinc/08/62/27/169086227.db2.gz JWVLYCBMEWUAIX-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Fc1cccc(Nc2nccs2)c1 2539890 169086271 /nfs/dbraw/zinc/08/62/71/169086271.db2.gz LREUJAJRFQOGEI-UHFFFAOYSA-N 0 0 194.234 3.026 50 0 AGAARN Fc1cccc(NC2CCCC2)c1 19920576 169086581 /nfs/dbraw/zinc/08/65/81/169086581.db2.gz WLXUGVGVURYYSI-UHFFFAOYSA-N 0 0 179.238 3.180 50 0 in-vitro AGAARN Fc1cccc(-c2ccncc2F)c1 47204574 169086610 /nfs/dbraw/zinc/08/66/10/169086610.db2.gz GLICPYNUAJYIEV-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 AGAARN Fc1cccc(NCc2ccoc2)c1 279937 169086623 /nfs/dbraw/zinc/08/66/23/169086623.db2.gz ZWQNOZWJDMSJAH-UHFFFAOYSA-N 0 0 191.205 3.031 50 0 AGAARN Fc1ccccc1NCc1ccco1 19772597 169087204 /nfs/dbraw/zinc/08/72/04/169087204.db2.gz JKHLVOFNCMLNRP-UHFFFAOYSA-N 0 0 191.205 3.031 50 0 in-vitro AGAARN Fc1ccccc1Cc1ccccc1 1654254 169087222 /nfs/dbraw/zinc/08/72/22/169087222.db2.gz YWWVDXKZLGXVHT-UHFFFAOYSA-N 0 0 186.229 3.417 50 0 in-vitro AGAARN Fc1ccccc1CCC(F)(F)F 263620205 169087293 /nfs/dbraw/zinc/08/72/93/169087293.db2.gz XKRVUZJSCBGRJO-UHFFFAOYSA-N 0 0 192.155 3.321 50 0 AGAARN Fc1ccccc1-c1ccccc1 1706194 169087361 /nfs/dbraw/zinc/08/73/61/169087361.db2.gz KLECYOQFQXJYBC-UHFFFAOYSA-N 0 0 172.202 3.493 50 0 in-vitro AGAARN Fc1cccc2nccc(Cl)c12 49582003 169087449 /nfs/dbraw/zinc/08/74/49/169087449.db2.gz DYIKKKLIBMNUEU-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cccc2c(Cl)ccnc12 2565171 169087519 /nfs/dbraw/zinc/08/75/19/169087519.db2.gz NUIMKHDPMIPYFI-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cccc2sccc12 39088481 169087535 /nfs/dbraw/zinc/08/75/35/169087535.db2.gz AOIWFWNSLJDPSZ-UHFFFAOYSA-N 0 0 152.193 3.040 50 0 AGAARN Fc1cccc2nc(Cl)ccc12 83331502 169087590 /nfs/dbraw/zinc/08/75/90/169087590.db2.gz QGVJVNBPDLHVHV-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccccc1NC1CCCC1 19944211 169087595 /nfs/dbraw/zinc/08/75/95/169087595.db2.gz FNUXCYMFOFEOTJ-UHFFFAOYSA-N 0 0 179.238 3.180 50 0 in-vitro AGAARN Fc1cccc2c(CC3CC3)c[nH]c12 255188777 169087684 /nfs/dbraw/zinc/08/76/84/169087684.db2.gz LOKHOZQVHYTNLD-UHFFFAOYSA-N 0 0 189.233 3.260 50 0 AGAARN Fc1cccc2c1NCC21CCCC1 71484990 169087713 /nfs/dbraw/zinc/08/77/13/169087713.db2.gz BRAJJLXWBJFLEV-UHFFFAOYSA-N 0 0 191.249 3.063 50 0 in-vitro AGAARN Fc1cccc2nc(Cl)sc12 36372670 169087727 /nfs/dbraw/zinc/08/77/27/169087727.db2.gz GQPCQNLKLWGDIX-UHFFFAOYSA-N 0 0 187.626 3.089 50 0 in-vitro AGAARN Fc1cccc2c(Cl)nccc12 82766575 169087829 /nfs/dbraw/zinc/08/78/29/169087829.db2.gz HPKPOKQSRYDGAM-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cccc2[nH]cc(CC3CC3)c12 98213773 169087875 /nfs/dbraw/zinc/08/78/75/169087875.db2.gz GRAZSBOEZGYODY-UHFFFAOYSA-N 0 0 189.233 3.260 50 0 AGAARN Fc1cccc2sc(Cl)nc12 2455693 169087962 /nfs/dbraw/zinc/08/79/62/169087962.db2.gz VCSYBEOXGIHVTR-UHFFFAOYSA-N 0 0 187.626 3.089 50 0 in-vitro AGAARN Fc1cccc2ccsc12 39088480 169088202 /nfs/dbraw/zinc/08/82/02/169088202.db2.gz SIJVBIZDVKSGSG-UHFFFAOYSA-N 0 0 152.193 3.040 50 0 in-vitro AGAARN Fc1ccccc1C(F)(F)Cl 71790219 169088281 /nfs/dbraw/zinc/08/82/81/169088281.db2.gz MAPGNFOESSJGBG-UHFFFAOYSA-N 0 0 180.556 3.114 50 0 in-vitro AGAARN Fc1cccc2ccc(Cl)nc12 65337467 169088346 /nfs/dbraw/zinc/08/83/46/169088346.db2.gz CSPMWYOOKWBXRI-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1ccccc1SC(F)(F)F 47843996 169088395 /nfs/dbraw/zinc/08/83/95/169088395.db2.gz TVPLRFBCAFOFTM-UHFFFAOYSA-N 0 0 196.168 3.438 50 0 in-vitro AGAARN Fc1cccc2c1C1(CCCC1)CN2 47843976 169088414 /nfs/dbraw/zinc/08/84/14/169088414.db2.gz VUURCLMFZDETJW-UHFFFAOYSA-N 0 0 191.249 3.063 50 0 in-vitro AGAARN Fc1cnc(Cl)c2ccccc12 95830405 169089787 /nfs/dbraw/zinc/08/97/87/169089787.db2.gz BKYLDYWBJSOIMD-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 AGAARN NC(=O)CCCCCC1CCCCC1 2518839 169148057 /nfs/dbraw/zinc/14/80/57/169148057.db2.gz BZXHFNXFQKMYFH-UHFFFAOYSA-N 0 0 197.322 3.003 50 0 AGAARN Nc1c(Cl)ccc(Cl)c1Cl 2583748 169282574 /nfs/dbraw/zinc/28/25/74/169282574.db2.gz ZJMMPUVJZQBMEM-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 AGAARN Nc1c(Cl)cc(Cl)cc1Cl 164529 169282692 /nfs/dbraw/zinc/28/26/92/169282692.db2.gz NATVSFWWYVJTAZ-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 AGAARN Nc1c2c(cc3ccccc13)CCCC2 85348043 169282764 /nfs/dbraw/zinc/28/27/64/169282764.db2.gz XLMJNBAZHRTJED-UHFFFAOYSA-N 0 0 197.281 3.301 50 0 AGAARN Nc1cc(-c2ccccc2)ccc1F 41203753 169284550 /nfs/dbraw/zinc/28/45/50/169284550.db2.gz IUFZECBBDNMEEE-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 AGAARN Nc1cc(Cl)c(Cl)cc1Cl 391971 169284778 /nfs/dbraw/zinc/28/47/78/169284778.db2.gz GUMCAKKKNKYFEB-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 in-vitro AGAARN Nc1cc(C2CCCCC2)ccc1O 155501 169285135 /nfs/dbraw/zinc/28/51/35/169285135.db2.gz LGIWCQVLZIYRAR-UHFFFAOYSA-N 0 0 191.274 3.022 50 0 in-vitro AGAARN Nc1cc(Cl)c(Cl)c(Cl)c1 391972 169285677 /nfs/dbraw/zinc/28/56/77/169285677.db2.gz XOGYQVITULCUGU-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 in-vitro AGAARN Nc1cc(Cl)cc(Cl)c1Cl 2598931 169285884 /nfs/dbraw/zinc/28/58/84/169285884.db2.gz MOTBXEPLFOLWHZ-UHFFFAOYSA-N 0 0 196.464 3.229 50 0 in-vitro AGAARN Nc1cc(Cl)cc2ccccc12 62718883 169286392 /nfs/dbraw/zinc/28/63/92/169286392.db2.gz NLGWROLEWGVGSB-UHFFFAOYSA-N 0 0 177.634 3.075 50 0 AGAARN Nc1ccc(-c2cccc(F)c2)cc1 2574123 169290015 /nfs/dbraw/zinc/29/00/15/169290015.db2.gz DOUHEBIOTFMLAJ-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccc(-c2ccccc2)cc1F 12480346 169290084 /nfs/dbraw/zinc/29/00/84/169290084.db2.gz XZXOKGACURMTIN-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccc(-c2cccs2)c(F)c1 43474377 169290288 /nfs/dbraw/zinc/29/02/88/169290288.db2.gz YPPDNAKUXNYDGL-UHFFFAOYSA-N 0 0 193.246 3.136 50 0 AGAARN Nc1ccc(/C=C/c2ccccc2)cc1 1088043 169290308 /nfs/dbraw/zinc/29/03/08/169290308.db2.gz VFPLSXYJYAKZCT-VOTSOKGWSA-N 0 0 195.265 3.439 50 0 in-vitro AGAARN Nc1ccc(-c2ccc(F)cc2)cc1 2022419 169290376 /nfs/dbraw/zinc/29/03/76/169290376.db2.gz HTRVALPKPVGOSZ-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccc(C2CCCCC2)cc1 1231960 169290881 /nfs/dbraw/zinc/29/08/81/169290881.db2.gz JLNMBIKJQAKQBH-UHFFFAOYSA-N 0 0 175.275 3.317 50 0 in-vitro AGAARN Nc1ccc(C2CC2)c2ccccc12 40435362 169291943 /nfs/dbraw/zinc/29/19/43/169291943.db2.gz NYKSBMRQNSCVMO-UHFFFAOYSA-N 0 0 183.254 3.299 50 0 in-vitro AGAARN Nc1ccc(Cl)c2ccccc12 404277 169292157 /nfs/dbraw/zinc/29/21/57/169292157.db2.gz DEPDZGNUVOAZCW-UHFFFAOYSA-N 0 0 177.634 3.075 50 0 AGAARN Nc1ccc(O)c(C2CCCCC2)c1 395250 169292456 /nfs/dbraw/zinc/29/24/56/169292456.db2.gz QDUSBPJVNWUNJH-UHFFFAOYSA-N 0 0 191.274 3.022 50 0 AGAARN Nc1ccc(SC2CCCC2)cc1 20282697 169293681 /nfs/dbraw/zinc/29/36/81/169293681.db2.gz OBTFPHQRXXYKIM-UHFFFAOYSA-N 0 0 193.315 3.304 50 0 in-vitro AGAARN Nc1ccc2ccccc2c1Cl 392748 169294612 /nfs/dbraw/zinc/29/46/12/169294612.db2.gz ZTSYGXLLTYTXCS-UHFFFAOYSA-N 0 0 177.634 3.075 50 0 AGAARN Nc1ccc2c(c1)oc1ccccc12 3900831 169294660 /nfs/dbraw/zinc/29/46/60/169294660.db2.gz GHQCIALFYKYZGS-UHFFFAOYSA-N 0 0 183.210 3.168 50 0 in-vitro AGAARN Nc1ccc2c3c(ccc2c1)CCCC3 2168054 169294713 /nfs/dbraw/zinc/29/47/13/169294713.db2.gz AJDZTGUCWFHVHY-UHFFFAOYSA-N 0 0 197.281 3.301 50 0 AGAARN Nc1ccc2c(c1)Oc1ccccc1O2 778019 169294851 /nfs/dbraw/zinc/29/48/51/169294851.db2.gz HEQHKDYXHRCKHZ-UHFFFAOYSA-N 0 0 199.209 3.167 50 0 AGAARN Nc1cccc(-c2ccc(F)cc2)c1 2574110 169295264 /nfs/dbraw/zinc/29/52/64/169295264.db2.gz ILWUJLSKEHCTSA-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 AGAARN Nc1cccc(-c2cccc(F)c2)c1 2574109 169295843 /nfs/dbraw/zinc/29/58/43/169295843.db2.gz CGGCBTFQZVWVJR-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccc2oc3ccccc3c2c1 3308501 169296120 /nfs/dbraw/zinc/29/61/20/169296120.db2.gz FFYZMBQLAYDJIG-UHFFFAOYSA-N 0 0 183.210 3.168 50 0 in-vitro AGAARN Nc1cccc(Nc2ccccc2)c1 52622 169296640 /nfs/dbraw/zinc/29/66/40/169296640.db2.gz VJTZHXQAZLGBHV-UHFFFAOYSA-N 0 0 184.242 3.012 50 0 in-vitro AGAARN Nc1cccc(Oc2ccccc2)c1 389600 169297229 /nfs/dbraw/zinc/29/72/29/169297229.db2.gz UCSYVYFGMFODMY-UHFFFAOYSA-N 0 0 185.226 3.061 50 0 in-vitro AGAARN Nc1cccc2cccc(Cl)c12 39218517 169297465 /nfs/dbraw/zinc/29/74/65/169297465.db2.gz LQIZPCZWJJQIKV-UHFFFAOYSA-N 0 0 177.634 3.075 50 0 in-vitro AGAARN Nc1cccc2oc3ccccc3c12 4498232 169297525 /nfs/dbraw/zinc/29/75/25/169297525.db2.gz RCDMUNHSQCVVBJ-UHFFFAOYSA-N 0 0 183.210 3.168 50 0 AGAARN Nc1cccc2c(Cl)cccc12 5331460 169297788 /nfs/dbraw/zinc/29/77/88/169297788.db2.gz JRFLIJXBMJNZQP-UHFFFAOYSA-N 0 0 177.634 3.075 50 0 in-vitro AGAARN Nc1cccc2c1oc1ccccc12 5939951 169297857 /nfs/dbraw/zinc/29/78/57/169297857.db2.gz QKBTTXJHJNXCOQ-UHFFFAOYSA-N 0 0 183.210 3.168 50 0 AGAARN Nc1ccccc1-c1ccc(F)cc1 2574097 169297892 /nfs/dbraw/zinc/29/78/92/169297892.db2.gz OIRYNNTWJJMYNB-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccccc1-c1cccc(F)c1 2574096 169298087 /nfs/dbraw/zinc/29/80/87/169298087.db2.gz FJACHRXXIHYHRZ-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccccc1-c1ccccc1F 13495671 169298259 /nfs/dbraw/zinc/29/82/59/169298259.db2.gz FMELKKXQAQGQMA-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 in-vitro AGAARN Nc1ccccc1CCc1ccccc1 1746581 169298544 /nfs/dbraw/zinc/29/85/44/169298544.db2.gz WTPXECNTVYUIGM-UHFFFAOYSA-N 0 0 197.281 3.054 50 0 in-vitro AGAARN Nc1ccccc1Oc1ccccc1 389666 169298769 /nfs/dbraw/zinc/29/87/69/169298769.db2.gz NMFFUUFPJJOWHK-UHFFFAOYSA-N 0 0 185.226 3.061 50 0 in-vitro AGAARN Nc1ccccc1Nc1ccccc1 58285 169298778 /nfs/dbraw/zinc/29/87/78/169298778.db2.gz NFCPRRWCTNLGSN-UHFFFAOYSA-N 0 0 184.242 3.012 50 0 in-vitro AGAARN Nc1ccccc1SC1CCCC1 19481703 169298879 /nfs/dbraw/zinc/29/88/79/169298879.db2.gz BLPGHIAZWJCNJA-UHFFFAOYSA-N 0 0 193.315 3.304 50 0 in-vitro AGAARN Nc1ccsc1Oc1ccccc1 67801424 169300806 /nfs/dbraw/zinc/30/08/06/169300806.db2.gz ALOLRJANUPKPGP-UHFFFAOYSA-N 0 0 191.255 3.123 50 0 AGAARN O=C(C1CCCCC1)C1CCCC1 37464226 169317120 /nfs/dbraw/zinc/31/71/20/169317120.db2.gz ZBKYZKPNVAXWPZ-UHFFFAOYSA-N 0 0 180.291 3.326 50 0 AGAARN O=C(CC1CC1)c1ccc(Cl)cc1 34069508 169317292 /nfs/dbraw/zinc/31/72/92/169317292.db2.gz QKCYUBJJPXLRFJ-UHFFFAOYSA-N 0 0 194.661 3.323 50 0 in-vitro AGAARN O=C(CC1CCCCC1)C(F)(F)F 2579825 169318026 /nfs/dbraw/zinc/31/80/26/169318026.db2.gz KHUKBKZRTMEANV-UHFFFAOYSA-N 0 0 194.196 3.088 50 0 AGAARN O=C(CC1CCC1)c1ccccc1 83840070 169318060 /nfs/dbraw/zinc/31/80/60/169318060.db2.gz YVHVQVZHGGIEFS-UHFFFAOYSA-N 0 0 174.243 3.060 50 0 in-vitro AGAARN O=C(CC1CCCC1)c1ccccc1 36432743 169318725 /nfs/dbraw/zinc/31/87/25/169318725.db2.gz SNPILNPIIQCQFR-UHFFFAOYSA-N 0 0 188.270 3.450 50 0 in-vitro AGAARN O=C(Cc1ccccc1)c1ccccc1 1504261 169323293 /nfs/dbraw/zinc/32/32/93/169323293.db2.gz OTKCEEWUXHVZQI-UHFFFAOYSA-N 0 0 196.249 3.112 50 0 in-vitro AGAARN O=C(c1ccc(Cl)c(F)c1)C1CC1 2514281 169362483 /nfs/dbraw/zinc/36/24/83/169362483.db2.gz PVIKVCBFWPACDN-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 AGAARN O=C(c1ccc(F)cc1)C1CCCC1 2514364 169362498 /nfs/dbraw/zinc/36/24/98/169362498.db2.gz OLMXMRIBMVPPJT-UHFFFAOYSA-N 0 0 192.233 3.199 50 0 in-vitro AGAARN O=C(c1cccc(Cl)c1F)C1CC1 84411442 169362565 /nfs/dbraw/zinc/36/25/65/169362565.db2.gz UXAUBAKETRIXRX-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 in-vitro AGAARN O=C(c1cccc2ccccc12)C1CC1 32192392 169362577 /nfs/dbraw/zinc/36/25/77/169362577.db2.gz DQZUXQUFBGGEHA-UHFFFAOYSA-N 0 0 196.249 3.433 50 0 AGAARN O=C(c1cc(F)cc(Cl)c1)C1CC1 2514290 169362590 /nfs/dbraw/zinc/36/25/90/169362590.db2.gz HHYDWKDFNRXHQZ-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 AGAARN O=C(c1ccc(F)c(Cl)c1)C1CC1 2514282 169362640 /nfs/dbraw/zinc/36/26/40/169362640.db2.gz UWLYSHCUFNFEPS-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 AGAARN O=C(c1cccc(F)c1)C1CCCC1 2514363 169362664 /nfs/dbraw/zinc/36/26/64/169362664.db2.gz GMAKXEZRHKICMG-UHFFFAOYSA-N 0 0 192.233 3.199 50 0 AGAARN O=C(c1ccccc1)C1CCCCC1 1433380 169362754 /nfs/dbraw/zinc/36/27/54/169362754.db2.gz BMFYCFSWWDXEPB-UHFFFAOYSA-N 0 0 188.270 3.450 50 0 in-vitro AGAARN O=C(c1ccc(Cl)cc1)C1(F)CC1 36466994 169362783 /nfs/dbraw/zinc/36/27/83/169362783.db2.gz JNAIPRZVBAOLMT-UHFFFAOYSA-N 0 0 198.624 3.025 50 0 AGAARN O=C(c1cccc(Cl)c1)C1CCC1 2514316 169362892 /nfs/dbraw/zinc/36/28/92/169362892.db2.gz LWVINGNTSZVZHE-UHFFFAOYSA-N 0 0 194.661 3.323 50 0 AGAARN O=C(c1cc2ccccc2o1)C1CC1 62151970 169363166 /nfs/dbraw/zinc/36/31/66/169363166.db2.gz FVXNYODYQKTLDF-UHFFFAOYSA-N 0 0 186.210 3.026 50 0 in-vitro AGAARN O=C(c1ccc(Cl)cc1)C1CCC1 2514317 169363194 /nfs/dbraw/zinc/36/31/94/169363194.db2.gz IHSRIIPWSHCVCZ-UHFFFAOYSA-N 0 0 194.661 3.323 50 0 in-vitro AGAARN O=C(c1ccc(Cl)cc1F)C1CC1 2514291 169363225 /nfs/dbraw/zinc/36/32/25/169363225.db2.gz YXKWPFIGAHBKIM-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 AGAARN O=C(c1ccccc1)C1CCCC1 1712450 169363270 /nfs/dbraw/zinc/36/32/70/169363270.db2.gz VYDIMQRLNMMJBW-UHFFFAOYSA-N 0 0 174.243 3.060 50 0 AGAARN O=C(c1ccc(F)cc1Cl)C1CC1 2514289 169363289 /nfs/dbraw/zinc/36/32/89/169363289.db2.gz QDTSLTYNCQDYNR-UHFFFAOYSA-N 0 0 198.624 3.072 50 0 AGAARN O=C(c1ccccc1F)C1CCCC1 2514374 169363488 /nfs/dbraw/zinc/36/34/88/169363488.db2.gz SAVZOQLBNNRMNY-UHFFFAOYSA-N 0 0 192.233 3.199 50 0 in-vitro AGAARN O=C(c1cccs1)C1CCCC1 11631674 169363515 /nfs/dbraw/zinc/36/35/15/169363515.db2.gz ZLEDQHMUUGXXTD-UHFFFAOYSA-N 0 0 180.272 3.121 50 0 in-vitro AGAARN O=C(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2 14808299 169363525 /nfs/dbraw/zinc/36/35/25/169363525.db2.gz RMHYEJKELLBHSV-UHTWSYAYSA-N 0 0 198.265 3.082 50 0 AGAARN O=C(c1cccs1)c1cccs1 108530 169363724 /nfs/dbraw/zinc/36/37/24/169363724.db2.gz GUTQMBQKTSGBPQ-UHFFFAOYSA-N 0 0 194.280 3.041 50 0 in-vitro AGAARN O=C(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 3860926 169363875 /nfs/dbraw/zinc/36/38/75/169363875.db2.gz RMHYEJKELLBHSV-KGYLQXTDSA-N 0 0 198.265 3.082 50 0 AGAARN O=C(c1ccccc1Cl)C1CCC1 2514328 169364114 /nfs/dbraw/zinc/36/41/14/169364114.db2.gz JMZNOEUZBSZFGM-UHFFFAOYSA-N 0 0 194.661 3.323 50 0 AGAARN O=C(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 1707759 169364152 /nfs/dbraw/zinc/36/41/52/169364152.db2.gz RMHYEJKELLBHSV-WXHSDQCUSA-N 0 0 198.265 3.082 50 0 AGAARN O=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2 2534409 169364163 /nfs/dbraw/zinc/36/41/63/169364163.db2.gz RMHYEJKELLBHSV-CYZMBNFOSA-N 0 0 198.265 3.082 50 0 AGAARN O=C(c1ccsc1)C1CCCC1 37464050 169364231 /nfs/dbraw/zinc/36/42/31/169364231.db2.gz TXKPSXSPBNZDFD-UHFFFAOYSA-N 0 0 180.272 3.121 50 0 AGAARN O=C(c1ccsc1)c1ccsc1 481523 169364293 /nfs/dbraw/zinc/36/42/93/169364293.db2.gz RMMZGPSYPUIIRO-UHFFFAOYSA-N 0 0 194.280 3.041 50 0 AGAARN O=C1CC23CC=CCC2(CC=CC3)C1 45027971 169368594 /nfs/dbraw/zinc/36/85/94/169368594.db2.gz GXTKZQDHMABDNF-UHFFFAOYSA-N 0 0 188.270 3.022 50 0 AGAARN O=C1CCC2(CCCCC2)CC1 32135915 169369297 /nfs/dbraw/zinc/36/92/97/169369297.db2.gz QIPAUQVWJAXYOQ-UHFFFAOYSA-N 0 0 166.264 3.080 50 0 in-vitro AGAARN O=C1CCC(c2ccc(F)cc2)CC1 39309507 169369361 /nfs/dbraw/zinc/36/93/61/169369361.db2.gz KSQIGHIYGAPXCW-UHFFFAOYSA-N 0 0 192.233 3.052 50 0 in-vitro AGAARN O=C1CCC(c2cccc(F)c2)CC1 71506074 169369748 /nfs/dbraw/zinc/36/97/48/169369748.db2.gz LIAPPURFKRACQO-UHFFFAOYSA-N 0 0 192.233 3.052 50 0 AGAARN O=C1CCC(C2CCCCC2)CC1 1589885 169370110 /nfs/dbraw/zinc/37/01/10/169370110.db2.gz JLYNSPSTPQAEAX-UHFFFAOYSA-N 0 0 180.291 3.326 50 0 AGAARN O=C1CCC23CCCCC12CCCC3 45028079 169370126 /nfs/dbraw/zinc/37/01/26/169370126.db2.gz YFVLYLMIFXVMOK-UHFFFAOYSA-N 0 0 192.302 3.470 50 0 AGAARN O=C1CCCC2(CCCCC2)C1 2172289 169370383 /nfs/dbraw/zinc/37/03/83/169370383.db2.gz FEYUTRZPSFLEST-UHFFFAOYSA-N 0 0 166.264 3.080 50 0 in-vitro AGAARN O=C1CCCC[C@@H]1c1ccc(F)cc1 39392478 169370500 /nfs/dbraw/zinc/37/05/00/169370500.db2.gz KEQMCCXBUGKEPF-LLVKDONJSA-N 0 0 192.233 3.052 50 0 in-vitro AGAARN O=C1CCCCCCC12CCCC2 1721865 169370538 /nfs/dbraw/zinc/37/05/38/169370538.db2.gz ZIBHAUBCYMTZOT-UHFFFAOYSA-N 0 0 180.291 3.470 50 0 AGAARN O=C1CCCC=C2CCC(CC2)C1 43198903 169370547 /nfs/dbraw/zinc/37/05/47/169370547.db2.gz OLHIGPMBMGQVLO-UHFFFAOYSA-N 0 0 178.275 3.246 50 0 AGAARN O=C1CCCCC[C@H]1c1ccccc1 2036326 169370592 /nfs/dbraw/zinc/37/05/92/169370592.db2.gz PVHNKILPLXXDDZ-LBPRGKRZSA-N 0 0 188.270 3.303 50 0 AGAARN O=C1CCCC[C@H](c2ccccc2)C1 34455195 169370597 /nfs/dbraw/zinc/37/05/97/169370597.db2.gz JLDCLDZGNYDRKX-LBPRGKRZSA-N 0 0 188.270 3.303 50 0 in-vitro AGAARN O=C1CCCCC[C@@H]1c1ccccc1 1639577 169370651 /nfs/dbraw/zinc/37/06/51/169370651.db2.gz PVHNKILPLXXDDZ-GFCCVEGCSA-N 0 0 188.270 3.303 50 0 AGAARN O=C1CCCCCCCCCCCO1 4533471 169370790 /nfs/dbraw/zinc/37/07/90/169370790.db2.gz DQGSJTVMODPFBK-UHFFFAOYSA-N 0 0 198.306 3.444 50 0 AGAARN O=C1CCCCC12CCCCC2 2566242 169370800 /nfs/dbraw/zinc/37/08/00/169370800.db2.gz ISUXBNXLVOPNBA-UHFFFAOYSA-N 0 0 166.264 3.080 50 0 in-vitro AGAARN O=C1CCCC[C@@H]1C1CCCCC1 2041202 169370833 /nfs/dbraw/zinc/37/08/33/169370833.db2.gz UOBQDYFTAJKQAL-LLVKDONJSA-N 0 0 180.291 3.326 50 0 AGAARN O=C1CCCCCCCCCCO1 389637 169370851 /nfs/dbraw/zinc/37/08/51/169370851.db2.gz MVOSYKNQRRHGKX-UHFFFAOYSA-N 0 0 184.279 3.054 50 0 in-vitro AGAARN O=C1CCCCCCCCC1 1575724 169370925 /nfs/dbraw/zinc/37/09/25/169370925.db2.gz SXOZDDAFVJANJP-UHFFFAOYSA-N 0 0 154.253 3.080 50 0 in-vitro AGAARN O=C1CCCCC12CCCCCC2 39254935 169370981 /nfs/dbraw/zinc/37/09/81/169370981.db2.gz LHMGIZJZOJJAFA-UHFFFAOYSA-N 0 0 180.291 3.470 50 0 AGAARN O=C1CCCC[C@@H]1C1=CCCCC1 2170344 169370999 /nfs/dbraw/zinc/37/09/99/169370999.db2.gz GVNVAWHJIKLAGL-LLVKDONJSA-N 0 0 178.275 3.246 50 0 AGAARN O=C1CCCCCCCCCCCN1 4521634 169371007 /nfs/dbraw/zinc/37/10/07/169371007.db2.gz JHWNWJKBPDFINM-UHFFFAOYSA-N 0 0 197.322 3.017 50 0 AGAARN O=C1CCCC[C@@H](c2ccccc2)C1 34455194 169371103 /nfs/dbraw/zinc/37/11/03/169371103.db2.gz JLDCLDZGNYDRKX-GFCCVEGCSA-N 0 0 188.270 3.303 50 0 in-vitro AGAARN O=C1CCCCCCCCCC1 1627057 169371122 /nfs/dbraw/zinc/37/11/22/169371122.db2.gz UPOSSYJVWXLPTA-UHFFFAOYSA-N 0 0 168.280 3.470 50 0 AGAARN O=C1CCCCCC12CCCCC2 1722060 169371134 /nfs/dbraw/zinc/37/11/34/169371134.db2.gz KCDWPGLRMHNEPK-UHFFFAOYSA-N 0 0 180.291 3.470 50 0 in-vitro AGAARN O=C1CCCC[C@H]1c1ccc(F)cc1 39392477 169371308 /nfs/dbraw/zinc/37/13/08/169371308.db2.gz KEQMCCXBUGKEPF-NSHDSACASA-N 0 0 192.233 3.052 50 0 in-vitro AGAARN O=C1CCCCc2cc(Cl)ccc21 34104143 169371483 /nfs/dbraw/zinc/37/14/83/169371483.db2.gz IJVMAZHBJAEZEB-UHFFFAOYSA-N 0 0 194.661 3.249 50 0 in-vitro AGAARN O=C1CCC[C@@H](c2ccccc2F)C1 42784248 169371608 /nfs/dbraw/zinc/37/16/08/169371608.db2.gz GWFDDEVKTLLHSH-SECBINFHSA-N 0 0 192.233 3.052 50 0 AGAARN O=C1CCCC[C@H]1C1=CCCCC1 1604700 169371729 /nfs/dbraw/zinc/37/17/29/169371729.db2.gz GVNVAWHJIKLAGL-NSHDSACASA-N 0 0 178.275 3.246 50 0 AGAARN O=C1CCCC[C@H]1C1CCCCC1 1589884 169371817 /nfs/dbraw/zinc/37/18/17/169371817.db2.gz UOBQDYFTAJKQAL-NSHDSACASA-N 0 0 180.291 3.326 50 0 AGAARN O=C1CCCCc2ccc(Cl)cc21 19726982 169372019 /nfs/dbraw/zinc/37/20/19/169372019.db2.gz MAZWTWNQNWOKGG-UHFFFAOYSA-N 0 0 194.661 3.249 50 0 in-vitro AGAARN O=C1CCCCc2c1[nH]c1ccccc21 61714999 169372032 /nfs/dbraw/zinc/37/20/32/169372032.db2.gz PHIOOOPODSRCSJ-UHFFFAOYSA-N 0 0 199.253 3.077 50 0 biogenic AGAARN O=C1CCC[C@H](c2ccccc2F)C1 42784249 169372452 /nfs/dbraw/zinc/37/24/52/169372452.db2.gz GWFDDEVKTLLHSH-VIFPVBQESA-N 0 0 192.233 3.052 50 0 AGAARN O=C1CCC[C@H]1c1ccc(Cl)cc1 39374631 169372630 /nfs/dbraw/zinc/37/26/30/169372630.db2.gz QYRJGCLTALWPLU-JTQLQIEISA-N 0 0 194.661 3.177 50 0 AGAARN O=C1CCC[C@@H]1c1ccc(Cl)cc1 39374632 169372633 /nfs/dbraw/zinc/37/26/33/169372633.db2.gz QYRJGCLTALWPLU-SNVBAGLBSA-N 0 0 194.661 3.177 50 0 AGAARN O=C1CCC[C@@H]1c1ccccc1Cl 60710879 169372759 /nfs/dbraw/zinc/37/27/59/169372759.db2.gz PUZOTYDHLWXFFP-SECBINFHSA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CCCc2c1ccc1ccccc21 1706870 169372826 /nfs/dbraw/zinc/37/28/26/169372826.db2.gz KBARGPSSEIXDQU-UHFFFAOYSA-N 0 0 196.249 3.359 50 0 AGAARN O=C1CCC[C@H]1c1ccccc1Cl 60710875 169372878 /nfs/dbraw/zinc/37/28/78/169372878.db2.gz PUZOTYDHLWXFFP-VIFPVBQESA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CCCc2ccc3ccccc3c21 1037160 169373081 /nfs/dbraw/zinc/37/30/81/169373081.db2.gz HQVRULPLURPAJY-UHFFFAOYSA-N 0 0 196.249 3.359 50 0 in-vitro AGAARN O=C1CC[C@@H](c2ccc(Cl)cc2)C1 32009093 169375534 /nfs/dbraw/zinc/37/55/34/169375534.db2.gz ACPYGZVNDNYVPM-SECBINFHSA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CC[C@@]23CC=CC[C@@]12CCCC3 45028078 169375658 /nfs/dbraw/zinc/37/56/58/169375658.db2.gz DKWQTWDNXXYPTM-QWHCGFSZSA-N 0 0 190.286 3.246 50 0 AGAARN O=C1CC[C@@H](c2cccc(Cl)c2)C1 32009089 169375717 /nfs/dbraw/zinc/37/57/17/169375717.db2.gz MAFXUOFXJARAPN-SECBINFHSA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CC[C@H](c2ccc(Cl)cc2)C1 32009095 169376164 /nfs/dbraw/zinc/37/61/64/169376164.db2.gz ACPYGZVNDNYVPM-VIFPVBQESA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CC[C@H](c2cccc(Cl)c2)C1 32009091 169376243 /nfs/dbraw/zinc/37/62/43/169376243.db2.gz MAFXUOFXJARAPN-VIFPVBQESA-N 0 0 194.661 3.177 50 0 in-vitro AGAARN O=C1CC[C@]23CC=CC[C@]12CCCC3 45028077 169376768 /nfs/dbraw/zinc/37/67/68/169376768.db2.gz DKWQTWDNXXYPTM-OLZOCXBDSA-N 0 0 190.286 3.246 50 0 AGAARN O=C1CCc2sc3ccccc3c21 43199409 169377758 /nfs/dbraw/zinc/37/77/58/169377758.db2.gz VUQNVBHDBXJWMA-UHFFFAOYSA-N 0 0 188.251 3.030 50 0 AGAARN O=C1C[C@H]2CCCCC[C@@]3(C=C[C@@H]13)C2 45072138 169383013 /nfs/dbraw/zinc/38/30/13/169383013.db2.gz XJPGYRKQNNNZPS-NTZNESFSSA-N 0 0 190.286 3.102 50 0 AGAARN O=C1Sc2cccc3cccc1c23 173120 169392792 /nfs/dbraw/zinc/39/27/92/169392792.db2.gz DCOGILWIIRCRGM-UHFFFAOYSA-N 0 0 186.235 3.086 50 0 AGAARN O=C1c2ccccc2-c2ccc(F)cc21 404415 169393527 /nfs/dbraw/zinc/39/35/27/169393527.db2.gz CNCFLCLXJBPMIR-UHFFFAOYSA-N 0 0 198.196 3.037 50 0 in-vitro AGAARN O=C1c2ccccc2-c2cccc(F)c21 1687577 169393539 /nfs/dbraw/zinc/39/35/39/169393539.db2.gz WJRBIZJUWCBZCT-UHFFFAOYSA-N 0 0 198.196 3.037 50 0 AGAARN O=C1c2ccccc2-c2cc(F)ccc21 1682491 169393700 /nfs/dbraw/zinc/39/37/00/169393700.db2.gz WNABGBVMUJCYJP-UHFFFAOYSA-N 0 0 198.196 3.037 50 0 in-vitro AGAARN O=C1c2ccccc2C[C@H]2CC=CC[C@@H]12 1229962 169394121 /nfs/dbraw/zinc/39/41/21/169394121.db2.gz BNTGBPZTDZWKFA-DGCLKSJQSA-N 0 0 198.265 3.008 50 0 AGAARN O=C1c2ccccc2C[C@H]2CC=CC[C@H]12 1229963 169394223 /nfs/dbraw/zinc/39/42/23/169394223.db2.gz BNTGBPZTDZWKFA-YPMHNXCESA-N 0 0 198.265 3.008 50 0 biogenic AGAARN O=C1c2ccsc2-c2sccc21 71253281 169394240 /nfs/dbraw/zinc/39/42/40/169394240.db2.gz HFIUHKXJUKKOIZ-UHFFFAOYSA-N 0 0 192.264 3.021 50 0 in-vitro AGAARN O=C1c2ccccc2C[C@@H]2CC=CC[C@H]12 1229965 169394252 /nfs/dbraw/zinc/39/42/52/169394252.db2.gz BNTGBPZTDZWKFA-AAEUAGOBSA-N 0 0 198.265 3.008 50 0 AGAARN O=C1c2ccccc2C[C@@H]2CC=CC[C@@H]12 1229964 169394299 /nfs/dbraw/zinc/39/42/99/169394299.db2.gz BNTGBPZTDZWKFA-WCQYABFASA-N 0 0 198.265 3.008 50 0 AGAARN O=Cc1cc(-c2ccccc2)cs1 2509920 169402048 /nfs/dbraw/zinc/40/20/48/169402048.db2.gz TXIFKGWOQSVIMZ-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN O=Cc1cc(-c2cccs2)cs1 16739891 169402097 /nfs/dbraw/zinc/40/20/97/169402097.db2.gz BTZMKZIXZVISIV-UHFFFAOYSA-N 0 0 194.280 3.289 50 0 in-vitro AGAARN O=Cc1c[nH]c2c1ccc1ccccc12 1504181 169402302 /nfs/dbraw/zinc/40/23/02/169402302.db2.gz NYIGHGXJJVOYCQ-UHFFFAOYSA-N 0 0 195.221 3.134 50 0 AGAARN O=Cc1cc(C2CCCC2)cs1 40449060 169402931 /nfs/dbraw/zinc/40/29/31/169402931.db2.gz YUNJCBBGJMMSBF-UHFFFAOYSA-N 0 0 180.272 3.218 50 0 AGAARN O=Cc1cc2cccc(Cl)c2s1 75426528 169403876 /nfs/dbraw/zinc/40/38/76/169403876.db2.gz AMLIAHVNZRIOKN-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 AGAARN O=Cc1cc2ccsc2cc1Cl 60138223 169404006 /nfs/dbraw/zinc/40/40/06/169404006.db2.gz FCOWENHBSUGMDM-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 AGAARN O=Cc1ccc(-c2cccs2)s1 158797 169404033 /nfs/dbraw/zinc/40/40/33/169404033.db2.gz FYBWRAXKYXTOQC-UHFFFAOYSA-N 0 0 194.280 3.289 50 0 in-vitro AGAARN O=Cc1ccc(-c2ccsc2)cc1 2525696 169404149 /nfs/dbraw/zinc/40/41/49/169404149.db2.gz MGPZYZLJJSEFLU-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN O=Cc1ccc(-c2ccsc2)s1 3883875 169404254 /nfs/dbraw/zinc/40/42/54/169404254.db2.gz DLUYARULRKBGQN-UHFFFAOYSA-N 0 0 194.280 3.289 50 0 AGAARN O=Cc1ccc(-c2ccccc2)cc1 1677755 169404292 /nfs/dbraw/zinc/40/42/92/169404292.db2.gz ISDBWOPVZKNQDW-UHFFFAOYSA-N 0 0 182.222 3.166 50 0 AGAARN O=Cc1ccc(Oc2ccccc2)cc1 2015903 169405231 /nfs/dbraw/zinc/40/52/31/169405231.db2.gz QWLHJVDRPZNVBS-UHFFFAOYSA-N 0 0 198.221 3.291 50 0 in-vitro AGAARN O=Cc1cccc(-c2ccccc2)c1 2383275 169405676 /nfs/dbraw/zinc/40/56/76/169405676.db2.gz KFKSIUOALVIACE-UHFFFAOYSA-N 0 0 182.222 3.166 50 0 in-vitro AGAARN O=Cc1cnc(C2CCCCC2)s1 40996397 169405857 /nfs/dbraw/zinc/40/58/57/169405857.db2.gz PLBXFRGUUPATMB-UHFFFAOYSA-N 0 0 195.287 3.003 50 0 AGAARN O=Cc1csc2ccc(Cl)cc12 165950 169406750 /nfs/dbraw/zinc/40/67/50/169406750.db2.gz JDEWSTAKAXZTOX-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 in-vitro AGAARN O=C1N[C@@H](c2ccccc2)C12CC=CC2 328579623 169422238 /nfs/dbraw/zinc/42/22/38/169422238.db2.gz RRIMOACMUDWLKI-NSHDSACASA-N 0 0 199.253 3.034 50 0 AGAARN OCCCCCCCc1ccccc1 2384851 169425232 /nfs/dbraw/zinc/42/52/32/169425232.db2.gz UXMUSYTXSNVRMW-UHFFFAOYSA-N 0 0 192.302 3.172 50 0 in-vitro AGAARN OCc1cc2c(Cl)cccc2s1 32911429 169437660 /nfs/dbraw/zinc/43/76/60/169437660.db2.gz LKONFPJHMRSPAD-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 in-vitro AGAARN OCc1cc2cccc(Cl)c2s1 91305296 169438627 /nfs/dbraw/zinc/43/86/27/169438627.db2.gz RMYKLPWNVJZSCL-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 AGAARN O[C@@H]1/C=C\CCCCCCCCC1 39238891 169443312 /nfs/dbraw/zinc/44/33/12/169443312.db2.gz HNTAJRDNEDXPDP-VPUINMBXSA-N 0 0 182.307 3.428 50 0 AGAARN O[C@@H]1CCCC[C@@H](c2ccccc2)C1 70776749 169444046 /nfs/dbraw/zinc/44/40/46/169444046.db2.gz PWEFIUJVBSBVHN-CHWSQXEVSA-N 0 0 190.286 3.095 50 0 in-vitro AGAARN O[C@@H]1CCCc2ccc3ccccc3c21 2143259 169444843 /nfs/dbraw/zinc/44/48/43/169444843.db2.gz XATSUTOXPXWMRG-CYBMUJFWSA-N 0 0 198.265 3.210 50 0 AGAARN O[C@@]12CCCCCCCC[C@@H]1CC2 71774296 169448623 /nfs/dbraw/zinc/44/86/23/169448623.db2.gz QKMQHTQCWWUCOQ-VXGBXAGGSA-N 0 0 182.307 3.262 50 0 AGAARN O[C@H](c1cccc(F)c1)C1CCCC1 37464451 169449375 /nfs/dbraw/zinc/44/93/75/169449375.db2.gz YJXHONVUEUPTHT-LBPRGKRZSA-N 0 0 194.249 3.049 50 0 AGAARN O[C@H]1C=CC23CCCCC12CCCC3 45028067 169449806 /nfs/dbraw/zinc/44/98/06/169449806.db2.gz NFNBLBPJYAPMSI-HIFPTAJRSA-N 0 0 192.302 3.038 50 0 AGAARN O[C@]12CCCCCCCC[C@H]1CC2 71774293 169455771 /nfs/dbraw/zinc/45/57/71/169455771.db2.gz QKMQHTQCWWUCOQ-RYUDHWBXSA-N 0 0 182.307 3.262 50 0 AGAARN Oc1ccc(-c2ccccc2F)cc1 1595367 169456076 /nfs/dbraw/zinc/45/60/76/169456076.db2.gz FEHGAYLOAATVGN-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN Oc1ccc(SC2CCCC2)cc1 38079143 169457728 /nfs/dbraw/zinc/45/77/28/169457728.db2.gz OWCKMTKXPPCMAA-UHFFFAOYSA-N 0 0 194.299 3.427 50 0 AGAARN Oc1ccc2[nH]c3ccccc3c2c1 6117853 169458353 /nfs/dbraw/zinc/45/83/53/169458353.db2.gz ZIKXHZSORLSPCO-UHFFFAOYSA-N 0 0 183.210 3.027 50 0 in-vitro AGAARN Oc1ccccc1-c1cccs1 16945865 169458882 /nfs/dbraw/zinc/45/88/82/169458882.db2.gz IGXFRPBULGVNKY-UHFFFAOYSA-N 0 0 176.240 3.121 50 0 AGAARN Oc1cccc2ccc(Cl)cc12 39424642 169459384 /nfs/dbraw/zinc/45/93/84/169459384.db2.gz PLQNWWDBCZCCOA-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 AGAARN Oc1ccccc1-c1ccccc1 968134 169459931 /nfs/dbraw/zinc/45/99/31/169459931.db2.gz LLEMOWNGBBNAJR-UHFFFAOYSA-N 0 0 170.211 3.059 50 0 endogenous,in-man AGAARN S=c1ccc2ccccc2o1 2038201 169462774 /nfs/dbraw/zinc/46/27/74/169462774.db2.gz FRZDLTCXOSFHJC-UHFFFAOYSA-N 0 0 162.213 3.162 50 0 AGAARN S=c1[nH]ccn1C1CCCCC1 26422995 169462801 /nfs/dbraw/zinc/46/28/01/169462801.db2.gz OUOCKULYVNFTIL-UHFFFAOYSA-N 0 0 182.292 3.051 50 0 in-vitro AGAARN S=c1ssc2c1CCC2 345303 169463170 /nfs/dbraw/zinc/46/31/70/169463170.db2.gz AVSGTGUIBQOXJK-UHFFFAOYSA-N 0 0 174.315 3.028 50 0 AGAARN OC1c2ccccc2Oc2ccccc21 100059521 169469580 /nfs/dbraw/zinc/46/95/80/169469580.db2.gz WFHAUSLYAPOCKW-UHFFFAOYSA-N 0 0 197.213 3.312 50 0 AGAARN c1cc(-c2ccc3[nH]ccc3c2)ccn1 44830641 169469951 /nfs/dbraw/zinc/46/99/51/169469951.db2.gz FRUSCDHKJYONLE-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1cc2ccc(-c3ccoc3)cc2[nH]1 2526970 169473587 /nfs/dbraw/zinc/47/35/87/169473587.db2.gz SESUSXJVWJHEOW-UHFFFAOYSA-N 0 0 183.210 3.428 50 0 in-vitro AGAARN c1ccc(-c2cn3ccccc3n2)cc1 122018 169473920 /nfs/dbraw/zinc/47/39/20/169473920.db2.gz KDHWCFCNNGUJCP-UHFFFAOYSA-N 0 0 194.237 3.001 50 0 in-vitro AGAARN c1ccc(-c2ccc3c[nH]nc3c2)cc1 75629442 169473945 /nfs/dbraw/zinc/47/39/45/169473945.db2.gz OPJICVPEFWXDDJ-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 AGAARN c1ccc(-c2cccs2)cc1 1845652 169474632 /nfs/dbraw/zinc/47/46/32/169474632.db2.gz PJRGDKFLFAYRBV-UHFFFAOYSA-N 0 0 160.241 3.415 50 0 in-vitro AGAARN c1ccc(-n2cnc3ccccc32)cc1 334446 169474952 /nfs/dbraw/zinc/47/49/52/169474952.db2.gz XNCMQRWVMWLODV-UHFFFAOYSA-N 0 0 194.237 3.026 50 0 in-vivo AGAARN c1ccc(-c2onc3ccccc23)cc1 396982 169475102 /nfs/dbraw/zinc/47/51/02/169475102.db2.gz HTNPXVDBSMVQMI-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 AGAARN c1ccc(-c2nc3ccccc3[nH]2)cc1 1932 169475214 /nfs/dbraw/zinc/47/52/14/169475214.db2.gz DWYHDSLIWMUSOO-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1ccc(-c2n[nH]c3ccccc23)cc1 6498249 169475234 /nfs/dbraw/zinc/47/52/34/169475234.db2.gz MXBKCOLSUUYOHT-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 AGAARN c1ccc(Cc2ccccc2)cc1 1680359 169476136 /nfs/dbraw/zinc/47/61/36/169476136.db2.gz CZZYITDELCSZES-UHFFFAOYSA-N 0 0 168.239 3.277 50 0 in-vitro AGAARN c1ccc(OC2CCCC2)cc1 37626009 169476874 /nfs/dbraw/zinc/47/68/74/169476874.db2.gz NNKOHFRNPSBBQP-UHFFFAOYSA-N 0 0 162.232 3.008 50 0 in-vitro AGAARN c1ccc(SC23CC(C2)C3)cc1 137045764 169477099 /nfs/dbraw/zinc/47/70/99/169477099.db2.gz AXGWEHWIGICNLX-UHFFFAOYSA-N 0 0 176.284 3.331 50 0 AGAARN c1ccc(Sc2ccncc2)cc1 13281609 169477163 /nfs/dbraw/zinc/47/71/63/169477163.db2.gz SIXGMZJXZNKUIN-UHFFFAOYSA-N 0 0 187.267 3.233 50 0 AGAARN c1ccc2c(-c3ccncc3)c[nH]c2c1 80555 169477678 /nfs/dbraw/zinc/47/76/78/169477678.db2.gz LLJRXVHJOJRCSM-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vivo AGAARN c1ccc2c(c1)NC1(CCCC1)S2 35673416 169478629 /nfs/dbraw/zinc/47/86/29/169478629.db2.gz VOYZBGVSNIQACE-UHFFFAOYSA-N 0 0 191.299 3.475 50 0 AGAARN c1ccc2c(c1)CCc1ccccc1C2 1760834 169478665 /nfs/dbraw/zinc/47/86/65/169478665.db2.gz PJQCANLCUDUPRF-UHFFFAOYSA-N 0 0 194.277 3.376 50 0 in-vitro AGAARN c1ccc2c(c1)C[C@H]1CCCC[C@@H]1N2 39208694 169478677 /nfs/dbraw/zinc/47/86/77/169478677.db2.gz LDGKFQONDQVMAF-YPMHNXCESA-N 0 0 187.286 3.213 50 0 in-vitro AGAARN c1ccc2c(c1)C[C@H]1CCCC[C@H]1N2 39208696 169478905 /nfs/dbraw/zinc/47/89/05/169478905.db2.gz LDGKFQONDQVMAF-DGCLKSJQSA-N 0 0 187.286 3.213 50 0 in-vitro AGAARN c1ccc2c(c1)Cc1ccccc1-2 968333 169478932 /nfs/dbraw/zinc/47/89/32/169478932.db2.gz NIHNNTQXNPWCJQ-UHFFFAOYSA-N 0 0 166.223 3.258 50 0 in-vitro AGAARN c1ccc2c(c1)CNc1ccccc1O2 356516 169479212 /nfs/dbraw/zinc/47/92/12/169479212.db2.gz YUFONPPSLOZSAT-UHFFFAOYSA-N 0 0 197.237 3.404 50 0 in-vitro AGAARN c1ccc2c(c1)ccc1[nH]ccc12 95642024 169479871 /nfs/dbraw/zinc/47/98/71/169479871.db2.gz ALGIYXGLGIECNT-UHFFFAOYSA-N 0 0 167.211 3.321 50 0 AGAARN c1ccc2c(c1)[nH]c1ccccc12 100009863 169479977 /nfs/dbraw/zinc/47/99/77/169479977.db2.gz UJOBWOGCFQCDNV-UHFFFAOYSA-N 0 0 167.211 3.321 50 0 biogenic,in-vivo AGAARN c1ccc2c3c([nH]c2c1)CCCC3 967256 169480186 /nfs/dbraw/zinc/48/01/86/169480186.db2.gz XKLNOVWDVMWTOB-UHFFFAOYSA-N 0 0 171.243 3.047 50 0 in-vitro AGAARN c1ccc2c(c1)N[C@@H]1CCCC[C@@H]21 4532307 169480314 /nfs/dbraw/zinc/48/03/14/169480314.db2.gz HYKFPJAARRNNRX-CMPLNLGQSA-N 0 0 173.259 3.138 50 0 AGAARN c1ccc2c3c(cnc2c1)CCCC3 4015346 169480476 /nfs/dbraw/zinc/48/04/76/169480476.db2.gz OGJFULQWWMMHAA-UHFFFAOYSA-N 0 0 183.254 3.114 50 0 AGAARN c1ccc2c(c1)ncn2C1CCCC1 34216328 169480542 /nfs/dbraw/zinc/48/05/42/169480542.db2.gz UGMJPHBCEDSFNM-UHFFFAOYSA-N 0 0 186.258 3.151 50 0 AGAARN c1ccc2cc(-c3cc[nH]n3)ccc2c1 16123986 169481077 /nfs/dbraw/zinc/48/10/77/169481077.db2.gz CDBVYNAEDCHKAV-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1ccc2cc(N3CCCC3)ccc2c1 32180784 169481503 /nfs/dbraw/zinc/48/15/03/169481503.db2.gz LMMLREAOKVIBSO-UHFFFAOYSA-N 0 0 197.281 3.440 50 0 AGAARN c1coc(-c2cccs2)c1 2548258 169484737 /nfs/dbraw/zinc/48/47/37/169484737.db2.gz RVYKTPRETIBSPK-UHFFFAOYSA-N 0 0 150.202 3.008 50 0 endogenous,in-man AGAARN c1coc(CSCc2ccco2)c1 120502 169485415 /nfs/dbraw/zinc/48/54/15/169485415.db2.gz UYLKDZXJEKFFHJ-UHFFFAOYSA-N 0 0 194.255 3.306 50 0 endogenous,in-man AGAARN CC(C)c1ccc2[nH]c(Cl)nc2c1 145657165 344034985 /nfs/dbraw/zinc/03/49/85/344034985.db2.gz ZGBUQNOMHIEGSZ-UHFFFAOYSA-N 0 0 194.665 3.340 50 0 AGAARN CC(=O)Nc1c(C)cccc1C(C)C 140336 170991370 /nfs/dbraw/zinc/99/13/70/170991370.db2.gz HRUQHSNFWGFGGR-UHFFFAOYSA-N 0 0 191.274 3.077 50 0 AGAARN CNc1ccc(Cl)c(Cl)c1 167054 170992930 /nfs/dbraw/zinc/99/29/30/170992930.db2.gz DUSNCFKVMGTTFK-UHFFFAOYSA-N 0 0 176.046 3.035 50 0 in-vitro AGAARN Oc1cccc(Nc2ccccc2)c1 404423 170995232 /nfs/dbraw/zinc/99/52/32/170995232.db2.gz NDACNGSDAFKTGE-UHFFFAOYSA-N 0 0 185.226 3.136 50 0 AGAARN c1ccc(CCc2ccccc2)cc1 1000250 170996157 /nfs/dbraw/zinc/99/61/57/170996157.db2.gz QWUWMCYKGHVNAV-UHFFFAOYSA-N 0 0 182.266 3.472 50 0 biogenic,in-vitro AGAARN Oc1ccc(O)c(C2CCCCC2)c1 1600211 170998517 /nfs/dbraw/zinc/99/85/17/170998517.db2.gz SNWSZCGYPHRJEY-UHFFFAOYSA-N 0 0 192.258 3.146 50 0 AGAARN C=Cc1c(F)c(F)c(F)c(F)c1F 1627121 170999048 /nfs/dbraw/zinc/99/90/48/170999048.db2.gz LVJZCPNIJXVIAT-UHFFFAOYSA-N 0 0 194.102 3.025 50 0 in-vitro AGAARN c1ccc(C2SCCS2)cc1 1672773 170999906 /nfs/dbraw/zinc/99/99/06/170999906.db2.gz RKBPDPLCHXWHRQ-UHFFFAOYSA-N 0 0 182.313 3.165 50 0 in-vitro AGAARN C=Cc1c(C)cc(C)cc1C 1682315 171000214 /nfs/dbraw/zinc/00/02/14/171000214.db2.gz PDELBHCVXBSVPJ-UHFFFAOYSA-N 0 0 146.233 3.255 50 0 in-vitro AGAARN CC(C)(C)SC(C)(C)C 1679948 171000301 /nfs/dbraw/zinc/00/03/01/171000301.db2.gz LNMBCRKRCIMQLW-UHFFFAOYSA-N 0 0 146.299 3.317 50 0 AGAARN C/C=C/CCCCC 1693961 171000779 /nfs/dbraw/zinc/00/07/79/171000779.db2.gz ILPBINAXDRFYPL-HWKANZROSA-N 0 0 112.216 3.143 50 0 in-vitro AGAARN Cc1ccccc1C(=O)c1ccccc1 1694419 171000821 /nfs/dbraw/zinc/00/08/21/171000821.db2.gz CKGKXGQVRVAKEA-UHFFFAOYSA-N 0 0 196.249 3.226 50 0 AGAARN Cc1ccc(Br)cc1C 1690022 171000857 /nfs/dbraw/zinc/00/08/57/171000857.db2.gz QOGHRLGTXVMRLM-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 in-vitro AGAARN Oc1ccc(C2CCCCC2)c(O)c1 1689817 171000901 /nfs/dbraw/zinc/00/09/01/171000901.db2.gz LSEHCENPUMUIKC-UHFFFAOYSA-N 0 0 192.258 3.146 50 0 in-vitro AGAARN Cc1ccccc1C1(O)CCCCC1 1693730 171000934 /nfs/dbraw/zinc/00/09/34/171000934.db2.gz MCZGYWBDNZZZTJ-UHFFFAOYSA-N 0 0 190.286 3.147 50 0 AGAARN Cc1ccc(Br)c(C)c1 1692091 171000947 /nfs/dbraw/zinc/00/09/47/171000947.db2.gz YSFLQVNTBBUKEA-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 in-vitro AGAARN c1ccc(C2CCCC2)cc1 1715598 171001539 /nfs/dbraw/zinc/00/15/39/171001539.db2.gz VDIHFNQRHGYISG-UHFFFAOYSA-N 0 0 146.233 3.344 50 0 AGAARN Oc1ccc(Cl)c(C(F)(F)F)c1 1718562 171001671 /nfs/dbraw/zinc/00/16/71/171001671.db2.gz ZLFPIEUWXNRPNM-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN ClC12CC3CC(CC(C3)C1)C2 1727389 171002272 /nfs/dbraw/zinc/00/22/72/171002272.db2.gz OZNXTQSXSHODFR-UHFFFAOYSA-N 0 0 170.683 3.194 50 0 AGAARN C=C(Br)c1ccccc1 1848429 171002524 /nfs/dbraw/zinc/00/25/24/171002524.db2.gz SRXJYTZCORKVNA-UHFFFAOYSA-N 0 0 183.048 3.052 50 0 AGAARN CC/C=C/CCOC(=O)C/C=C/CC 1850283 171002585 /nfs/dbraw/zinc/00/25/85/171002585.db2.gz UZJQQWFHPLYECS-KQQUZDAGSA-N 0 0 196.290 3.242 50 0 AGAARN Clc1ccc(Br)s1 1840973 171002677 /nfs/dbraw/zinc/00/26/77/171002677.db2.gz ZFAJPWYXLYGUJU-UHFFFAOYSA-N 0 0 197.484 3.164 50 0 in-vitro AGAARN FC(F)(F)Sc1ccccc1 1847401 171002700 /nfs/dbraw/zinc/00/27/00/171002700.db2.gz YQQKTCBMKQQOSM-UHFFFAOYSA-N 0 0 178.178 3.299 50 0 in-vitro AGAARN CC(C)=C(C)c1ccccc1 1765643 171002798 /nfs/dbraw/zinc/00/27/98/171002798.db2.gz ZTHJQCDAHYOPIK-UHFFFAOYSA-N 0 0 146.233 3.500 50 0 AGAARN c1ccc(CCCc2ccncc2)cc1 1846673 171002864 /nfs/dbraw/zinc/00/28/64/171002864.db2.gz AQIIVEISJBBUCR-UHFFFAOYSA-N 0 0 197.281 3.257 50 0 AGAARN CCCCCC(=O)CCCC 1765573 171003030 /nfs/dbraw/zinc/00/30/30/171003030.db2.gz JDPQWHLMBJZURR-UHFFFAOYSA-N 0 0 156.269 3.326 50 0 AGAARN Oc1cccc(C2CCCCC2)c1 2012894 171003252 /nfs/dbraw/zinc/00/32/52/171003252.db2.gz WFKNYMUYMWAGCV-UHFFFAOYSA-N 0 0 176.259 3.440 50 0 AGAARN Cc1ccc2[nH]c(C)c(C)c2c1 2016231 171003449 /nfs/dbraw/zinc/00/34/49/171003449.db2.gz HOFNMMIHFZBKPW-UHFFFAOYSA-N 0 0 159.232 3.093 50 0 AGAARN O=Cc1ccc(Cc2ccccc2)cc1 1996240 171003451 /nfs/dbraw/zinc/00/34/51/171003451.db2.gz DHARILAASAAGJJ-UHFFFAOYSA-N 0 0 196.249 3.090 50 0 in-vitro AGAARN CC(C)c1cccc(C(C)(C)O)c1 2018979 171003536 /nfs/dbraw/zinc/00/35/36/171003536.db2.gz GCFSLINNKUVOJH-UHFFFAOYSA-N 0 0 178.275 3.037 50 0 AGAARN c1ccc(CCNc2ccccc2)cc1 1995185 171003829 /nfs/dbraw/zinc/00/38/29/171003829.db2.gz REUFZACIJMPYOK-UHFFFAOYSA-N 0 0 197.281 3.341 50 0 AGAARN CCCCCCC(=O)CCC 2034322 171004171 /nfs/dbraw/zinc/00/41/71/171004171.db2.gz MKJDUHZPLQYUCB-UHFFFAOYSA-N 0 0 156.269 3.326 50 0 in-vitro AGAARN COC(/C=C(\C)CCC=C(C)C)OC 2036918 171004178 /nfs/dbraw/zinc/00/41/78/171004178.db2.gz ZSKAJFSSXURRGL-PKNBQFBNSA-N 0 0 198.306 3.298 50 0 in-vitro AGAARN C=Cc1ccccc1Br 2038971 171004190 /nfs/dbraw/zinc/00/41/90/171004190.db2.gz SSZOCHFYWWVSAI-UHFFFAOYSA-N 0 0 183.048 3.092 50 0 in-vitro AGAARN Oc1c(Cl)ccc2ccccc12 2034477 171004389 /nfs/dbraw/zinc/00/43/89/171004389.db2.gz WONRDHPFOHAWOG-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 in-vitro AGAARN CC(=O)OCC[C@H](C)CC(C)(C)C 2032996 171004436 /nfs/dbraw/zinc/00/44/36/171004436.db2.gz DGKXDLCVQSQVBC-VIFPVBQESA-N 0 0 186.295 3.012 50 0 AGAARN CCCCc1ccc(C)cc1 2039417 171004458 /nfs/dbraw/zinc/00/44/58/171004458.db2.gz SBBKUBSYOVDBBC-UHFFFAOYSA-N 0 0 148.249 3.338 50 0 AGAARN CC(C)c1ccccc1Cl 2038928 171004468 /nfs/dbraw/zinc/00/44/68/171004468.db2.gz RNEMUWDQJSRDMQ-UHFFFAOYSA-N 0 0 154.640 3.463 50 0 AGAARN CCC/C=C/c1ccccc1 2166621 171004552 /nfs/dbraw/zinc/00/45/52/171004552.db2.gz KHMYONNPZWOTKW-VMPITWQZSA-N 0 0 146.233 3.500 50 0 biogenic,in-vitro AGAARN OC(C1CCCCC1)(C1CC1)C1CC1 2162265 171004689 /nfs/dbraw/zinc/00/46/89/171004689.db2.gz JGIFCDXLSBRZQP-UHFFFAOYSA-N 0 0 194.318 3.118 50 0 AGAARN C[C@@H]1CCOC2(CCCCC2)C1 2252053 171004715 /nfs/dbraw/zinc/00/47/15/171004715.db2.gz NZQSUCLQBVGGNO-SNVBAGLBSA-N 0 0 168.280 3.136 50 0 AGAARN CCC/C=C/C(C)(C)C 2168404 171004806 /nfs/dbraw/zinc/00/48/06/171004806.db2.gz BQOCYCICSYUPRF-BQYQJAHWSA-N 0 0 126.243 3.389 50 0 in-vitro AGAARN Cc1ccccc1C(=O)C(C)(C)C 2165394 171005017 /nfs/dbraw/zinc/00/50/17/171005017.db2.gz AWNJETOROKEWCH-UHFFFAOYSA-N 0 0 176.259 3.224 50 0 in-vitro AGAARN C=CC(=C)Sc1ccccc1 2166320 171005034 /nfs/dbraw/zinc/00/50/34/171005034.db2.gz FZYZQXWNPNJNGX-UHFFFAOYSA-N 0 0 162.257 3.478 50 0 AGAARN CCCCCCC(=O)c1ccccn1 2077789 171005038 /nfs/dbraw/zinc/00/50/38/171005038.db2.gz RDLKKRWBZLFOAU-UHFFFAOYSA-N 0 0 191.274 3.235 50 0 biogenic AGAARN CN(C)c1ccc(C(C)(C)C)cc1 2166881 171005083 /nfs/dbraw/zinc/00/50/83/171005083.db2.gz SJDILFZCXQHCRB-UHFFFAOYSA-N 0 0 177.291 3.050 50 0 AGAARN C=Cc1ccccc1C(F)(F)F 2243596 171005087 /nfs/dbraw/zinc/00/50/87/171005087.db2.gz VGWWQZSCLBZOGK-UHFFFAOYSA-N 0 0 172.149 3.348 50 0 in-vitro AGAARN CCCCc1ccc(C(C)=O)cc1 2146983 171005104 /nfs/dbraw/zinc/00/51/04/171005104.db2.gz MQESVSITPLILCO-UHFFFAOYSA-N 0 0 176.259 3.232 50 0 AGAARN C[C@H]1CCOC2(CCCCC2)C1 2252052 171005118 /nfs/dbraw/zinc/00/51/18/171005118.db2.gz NZQSUCLQBVGGNO-JTQLQIEISA-N 0 0 168.280 3.136 50 0 AGAARN CCC/C=C/COC(=O)CCCCC 2384564 171005258 /nfs/dbraw/zinc/00/52/58/171005258.db2.gz UQPLEMTXCSYMEK-VQHVLOKHSA-N 0 0 198.306 3.466 50 0 endogenous,in-man AGAARN O=Cc1ccccc1-c1ccccc1 2383274 171005444 /nfs/dbraw/zinc/00/54/44/171005444.db2.gz LCRCBXLHWTVPEQ-UHFFFAOYSA-N 0 0 182.222 3.166 50 0 in-vitro AGAARN Oc1cccc2[nH]c3ccccc3c12 2391423 171005579 /nfs/dbraw/zinc/00/55/79/171005579.db2.gz UEOHATPGKDSULR-UHFFFAOYSA-N 0 0 183.210 3.027 50 0 in-vitro AGAARN O=Cc1ccccc1-c1cccs1 2525693 171006012 /nfs/dbraw/zinc/00/60/12/171006012.db2.gz MWYVQGTVFMAUOH-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN Cc1ccccc1C(=O)C1CCCC1 2514346 171006204 /nfs/dbraw/zinc/00/62/04/171006204.db2.gz ZJOOCSZEDQMGTQ-UHFFFAOYSA-N 0 0 188.270 3.368 50 0 in-vitro AGAARN Cc1ccccc1C(F)(F)F 2526244 171006258 /nfs/dbraw/zinc/00/62/58/171006258.db2.gz DVFVNJHIVAPTMS-UHFFFAOYSA-N 0 0 160.138 3.014 50 0 in-vitro AGAARN O=Cc1ccccc1-c1ccsc1 2525694 171006335 /nfs/dbraw/zinc/00/63/35/171006335.db2.gz ICLJIEBWQYGNIU-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 AGAARN Fc1cc(Cl)cc(Cl)c1 2528197 171006761 /nfs/dbraw/zinc/00/67/61/171006761.db2.gz BLWGKIXZAUOECS-UHFFFAOYSA-N 0 0 164.994 3.133 50 0 in-vitro AGAARN Fc1ccc(C(F)(F)F)c(Cl)c1 2529874 171006992 /nfs/dbraw/zinc/00/69/92/171006992.db2.gz UHHZGIHGBLCIJM-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Fc1cc(C(F)(F)F)ccc1Cl 2528193 171007024 /nfs/dbraw/zinc/00/70/24/171007024.db2.gz HKBWIKAFHCGRTH-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN c1ccc(CCCc2ccccn2)cc1 2556747 171007338 /nfs/dbraw/zinc/00/73/38/171007338.db2.gz JJJPNTQYUJPWGQ-UHFFFAOYSA-N 0 0 197.281 3.257 50 0 endogenous,in-man AGAARN Fc1cc(F)c2nccc(Cl)c2c1 2565169 171007427 /nfs/dbraw/zinc/00/74/27/171007427.db2.gz NBYDBLFWTPXYFH-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 in-vitro AGAARN Oc1cc(C(F)(F)F)ccc1Cl 2566263 171007587 /nfs/dbraw/zinc/00/75/87/171007587.db2.gz SUIZARUATMVYRT-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 AGAARN Oc1cccc(C(F)(F)F)c1Cl 2558676 171007626 /nfs/dbraw/zinc/00/76/26/171007626.db2.gz BGXZMBZFGAIBDH-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN CCCCc1ccc(NC)cc1 2571289 171008040 /nfs/dbraw/zinc/00/80/40/171008040.db2.gz HGQUVYMHEGKTRL-UHFFFAOYSA-N 0 0 163.264 3.071 50 0 AGAARN CCCCc1ccc(C)s1 2575250 171008109 /nfs/dbraw/zinc/00/81/09/171008109.db2.gz GVCKDFUWZSZTLQ-UHFFFAOYSA-N 0 0 154.278 3.399 50 0 AGAARN COc1ccc2[nH]c3ccccc3c2c1 2910703 171008554 /nfs/dbraw/zinc/00/85/54/171008554.db2.gz BISIQSCKDZYPLR-UHFFFAOYSA-N 0 0 197.237 3.330 50 0 biogenic,in-vitro AGAARN Oc1ccc(C(F)(F)F)cc1Cl 2584282 171008636 /nfs/dbraw/zinc/00/86/36/171008636.db2.gz YNWKEXMSQQUMEL-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN c1ccc(CCOc2ccccc2)cc1 2584484 171008759 /nfs/dbraw/zinc/00/87/59/171008759.db2.gz JKSGBCQEHZWHHL-UHFFFAOYSA-N 0 0 198.265 3.308 50 0 in-vitro AGAARN Fc1ccc(C(F)(F)F)cc1Cl 2584278 171008798 /nfs/dbraw/zinc/00/87/98/171008798.db2.gz BKHVEYHSOXVAOP-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 AGAARN CC/C=C/COc1ccc(C)cc1 3164017 171009012 /nfs/dbraw/zinc/00/90/12/171009012.db2.gz KHBPLNSPYAXCDQ-SNAWJCMRSA-N 0 0 176.259 3.340 50 0 AGAARN FC(F)(Cl)c1ccc(Cl)nc1 3887769 171010303 /nfs/dbraw/zinc/01/03/03/171010303.db2.gz WXQQAFKXPWZPKW-UHFFFAOYSA-N 0 0 197.999 3.023 50 0 AGAARN O=Cc1cccc2c1oc1ccccc12 4559789 171013633 /nfs/dbraw/zinc/01/36/33/171013633.db2.gz GQYTWBPRZFRASB-UHFFFAOYSA-N 0 0 196.205 3.399 50 0 in-vitro AGAARN C/C=C\Sc1ccccc1 4973150 171014866 /nfs/dbraw/zinc/01/48/66/171014866.db2.gz QAKDINZUNLASCF-WAPJZHGLSA-N 0 0 150.246 3.312 50 0 AGAARN S=c1cc[nH]c2cc(Cl)ccc12 5997711 171019021 /nfs/dbraw/zinc/01/90/21/171019021.db2.gz LROUTHKFTJVYHL-UHFFFAOYSA-N 0 0 195.674 3.177 50 0 AGAARN Cc1ccccc1NCc1ccncc1 6663766 171020413 /nfs/dbraw/zinc/02/04/13/171020413.db2.gz PCXBRRFJAPAMFO-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN ClC(Cl)=C(Cl)Cl 8214691 171021413 /nfs/dbraw/zinc/02/14/13/171021413.db2.gz CYTYCFOTNPOANT-UHFFFAOYSA-N 0 0 165.834 3.068 50 0 biogenic,in-man AGAARN c1cc(CC2CCCCC2)ccn1 8701010 171021854 /nfs/dbraw/zinc/02/18/54/171021854.db2.gz JPEWTYAEMIQXTO-UHFFFAOYSA-N 0 0 175.275 3.204 50 0 AGAARN CC(C)(C)Sc1ccc(C=O)cc1 12336345 171024931 /nfs/dbraw/zinc/02/49/31/171024931.db2.gz RRXBEPPOMHZDBO-UHFFFAOYSA-N 0 0 194.299 3.390 50 0 in-vitro AGAARN FC(F)(F)c1nccc2ccccc12 16677986 171030376 /nfs/dbraw/zinc/03/03/76/171030376.db2.gz YMIKANRMRRBHTB-UHFFFAOYSA-N 0 0 197.159 3.254 50 0 AGAARN Oc1cccc(CNc2ccccc2)c1 16576886 171030568 /nfs/dbraw/zinc/03/05/68/171030568.db2.gz ZPLBVHYGJXHULA-UHFFFAOYSA-N 0 0 199.253 3.004 50 0 in-vitro AGAARN COc1ccc(Nc2ccccc2)cc1 16978792 171031079 /nfs/dbraw/zinc/03/10/79/171031079.db2.gz OBHGSIGHEBGGFS-UHFFFAOYSA-N 0 0 199.253 3.439 50 0 in-vitro AGAARN O=Cc1ccc(C2CCCC2)s1 19087816 171033520 /nfs/dbraw/zinc/03/35/20/171033520.db2.gz MKNMAERGHGGRSK-UHFFFAOYSA-N 0 0 180.272 3.218 50 0 in-vitro AGAARN CC(C)c1ccccc1C(C)(C)O 19801544 171035935 /nfs/dbraw/zinc/03/59/35/171035935.db2.gz XDCJCXXZGKALOS-UHFFFAOYSA-N 0 0 178.275 3.037 50 0 AGAARN CCNc1ccc(C(C)C)cc1 19772329 171035951 /nfs/dbraw/zinc/03/59/51/171035951.db2.gz NVGKYFZZTVCLLI-UHFFFAOYSA-N 0 0 163.264 3.242 50 0 AGAARN Cc1ccccc1N[C@H](C)C(C)C 19965020 171036434 /nfs/dbraw/zinc/03/64/34/171036434.db2.gz QQRPWTQVJGSRIE-LLVKDONJSA-N 0 0 177.291 3.451 50 0 AGAARN COc1ccc(N[C@H](C)C(C)C)cc1 19964793 171036438 /nfs/dbraw/zinc/03/64/38/171036438.db2.gz DCTBFCRADOZWBX-SNVBAGLBSA-N 0 0 193.290 3.152 50 0 AGAARN CC(C)(C)Sc1ccccc1N 19869656 171036455 /nfs/dbraw/zinc/03/64/55/171036455.db2.gz CDGJIZYNUMYKJN-UHFFFAOYSA-N 0 0 181.304 3.159 50 0 AGAARN COc1ccccc1N[C@@H](C)C(C)C 19901936 171036553 /nfs/dbraw/zinc/03/65/53/171036553.db2.gz TVQFAUZKQRGQQX-JTQLQIEISA-N 0 0 193.290 3.152 50 0 AGAARN COc1ccccc1NC1CCCC1 19901765 171036566 /nfs/dbraw/zinc/03/65/66/171036566.db2.gz FRRFEMSXMDYIGS-UHFFFAOYSA-N 0 0 191.274 3.050 50 0 AGAARN CCNc1ccc(C)c(Cl)c1 19900767 171036648 /nfs/dbraw/zinc/03/66/48/171036648.db2.gz YURADVWZGMLOPT-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 AGAARN COc1ccc(NCCC(C)C)cc1 19964721 171036667 /nfs/dbraw/zinc/03/66/67/171036667.db2.gz FSJPCHUXEINIFX-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 in-vitro AGAARN Cc1ccccc1N[C@@H](C)C(C)C 19965021 171036673 /nfs/dbraw/zinc/03/66/73/171036673.db2.gz QQRPWTQVJGSRIE-NSHDSACASA-N 0 0 177.291 3.451 50 0 AGAARN CC(C)(C)Sc1ccc(N)cc1 19869652 171036684 /nfs/dbraw/zinc/03/66/84/171036684.db2.gz RIVJAEWJKBJWRF-UHFFFAOYSA-N 0 0 181.304 3.159 50 0 in-vitro AGAARN COc1ccccc1NCCC(C)C 19901797 171036740 /nfs/dbraw/zinc/03/67/40/171036740.db2.gz WEAKBLOOWJOQEN-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN CC(C)(C)SCc1cccc(N)c1 19869983 171036750 /nfs/dbraw/zinc/03/67/50/171036750.db2.gz UALMRUHIVCQBGA-UHFFFAOYSA-N 0 0 195.331 3.301 50 0 in-vitro AGAARN COc1ccccc1N[C@H](C)C(C)C 19901938 171036788 /nfs/dbraw/zinc/03/67/88/171036788.db2.gz TVQFAUZKQRGQQX-SNVBAGLBSA-N 0 0 193.290 3.152 50 0 AGAARN COc1ccc(N[C@@H](C)C(C)C)cc1 19964792 171036849 /nfs/dbraw/zinc/03/68/49/171036849.db2.gz DCTBFCRADOZWBX-JTQLQIEISA-N 0 0 193.290 3.152 50 0 AGAARN CCNc1ccc(C(F)(F)F)cc1 19909905 171036887 /nfs/dbraw/zinc/03/68/87/171036887.db2.gz ZFVSSAGTWMDGJX-UHFFFAOYSA-N 0 0 189.180 3.137 50 0 in-vitro AGAARN Cc1ccccc1NCc1ccco1 19964943 171036989 /nfs/dbraw/zinc/03/69/89/171036989.db2.gz GVAFADHNSYZXOJ-UHFFFAOYSA-N 0 0 187.242 3.200 50 0 AGAARN Oc1cccc(NCc2ccccc2)c1 20193951 171037460 /nfs/dbraw/zinc/03/74/60/171037460.db2.gz FJOQLJFFNTWVOV-UHFFFAOYSA-N 0 0 199.253 3.004 50 0 AGAARN Oc1cccc(NC2CCCCC2)c1 20193974 171037891 /nfs/dbraw/zinc/03/78/91/171037891.db2.gz UYCQPUOZMLYRFO-UHFFFAOYSA-N 0 0 191.274 3.137 50 0 AGAARN CCNc1ccc(C)cc1Cl 20359194 171038294 /nfs/dbraw/zinc/03/82/94/171038294.db2.gz MRULNKGYQCBQPZ-UHFFFAOYSA-N 0 0 169.655 3.080 50 0 AGAARN O=C1CCSc2c(Cl)cccc21 20437143 171039301 /nfs/dbraw/zinc/03/93/01/171039301.db2.gz POOZGJPLPGPWGR-UHFFFAOYSA-N 0 0 198.674 3.019 50 0 in-vitro AGAARN CC(C)(C)Sc1ccc(N)cc1F 20475000 171039731 /nfs/dbraw/zinc/03/97/31/171039731.db2.gz LGRLBZUSPANJLX-UHFFFAOYSA-N 0 0 199.294 3.299 50 0 AGAARN CC(C)c1cccc2sc(N)nc12 20432686 171039774 /nfs/dbraw/zinc/03/97/74/171039774.db2.gz GRUGSZVVRNGXOX-UHFFFAOYSA-N 0 0 192.287 3.002 50 0 in-vitro AGAARN Oc1ccc(Cl)cc1C(F)(F)F 21304553 171040004 /nfs/dbraw/zinc/04/00/04/171040004.db2.gz LUYVFIYUQPJQOJ-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN CC(C)c1cccc2c1OC(C)(C)O2 22058091 171042005 /nfs/dbraw/zinc/04/20/05/171042005.db2.gz DHDJXCHGRUOYCV-UHFFFAOYSA-N 0 0 192.258 3.317 50 0 in-vitro AGAARN OC1(C2CCCCC2)CCCCC1 25624556 171044338 /nfs/dbraw/zinc/04/43/38/171044338.db2.gz PVSNMDAHWMHSBD-UHFFFAOYSA-N 0 0 182.307 3.262 50 0 AGAARN CC(C)CC(=O)C1CCCCC1 3074772 171044711 /nfs/dbraw/zinc/04/47/11/171044711.db2.gz NQUJMAMSZWHAIC-UHFFFAOYSA-N 0 0 168.280 3.182 50 0 AGAARN CC/C=C\CC(=O)OCC/C=C/CC 31290760 171048520 /nfs/dbraw/zinc/04/85/20/171048520.db2.gz UZJQQWFHPLYECS-YMBWGVAGSA-N 0 0 196.290 3.242 50 0 AGAARN CC(C)C(=O)Cc1ccc(Cl)cc1 32009429 171049444 /nfs/dbraw/zinc/04/94/44/171049444.db2.gz AMBVFARIMNOUMI-UHFFFAOYSA-N 0 0 196.677 3.108 50 0 in-vitro AGAARN Clc1nc(Cl)c(Cl)s1 33506840 171051342 /nfs/dbraw/zinc/05/13/42/171051342.db2.gz FDWSIACICRBLGW-UHFFFAOYSA-N 0 0 188.466 3.103 50 0 in-vitro AGAARN O=Cc1ccc(C2CCCC2)cc1 33506551 171051473 /nfs/dbraw/zinc/05/14/73/171051473.db2.gz PYEFFBOZWVJKEU-UHFFFAOYSA-N 0 0 174.243 3.157 50 0 in-vitro AGAARN C=Cc1ccccc1OC(C)C 33915345 171052489 /nfs/dbraw/zinc/05/24/89/171052489.db2.gz SXCKVSZTZAMSRS-UHFFFAOYSA-N 0 0 162.232 3.117 50 0 in-vitro AGAARN Oc1ccc(C(F)(F)F)c(Cl)c1 34104114 171052987 /nfs/dbraw/zinc/05/29/87/171052987.db2.gz KQFQPAJCFHNHKB-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN CC(C)=CCC/C(C)=C/CON=O 34195172 171053985 /nfs/dbraw/zinc/05/39/85/171053985.db2.gz YLVRMVKGRUMAEM-JXMROGBWSA-N 0 0 183.251 3.377 50 0 AGAARN C[C@@H]1CC(C)(C)c2cccc(N)c21 34311538 171054564 /nfs/dbraw/zinc/05/45/64/171054564.db2.gz KYWYAWFSWFSPAY-MRVPVSSYSA-N 0 0 175.275 3.054 50 0 in-vitro AGAARN C[C@H]1CC(C)(C)c2cccc(N)c21 34408276 171055029 /nfs/dbraw/zinc/05/50/29/171055029.db2.gz KYWYAWFSWFSPAY-QMMMGPOBSA-N 0 0 175.275 3.054 50 0 in-vitro AGAARN O[C@@H](CC1CCCC1)c1ccccc1 34614663 171056268 /nfs/dbraw/zinc/05/62/68/171056268.db2.gz PQNHZPZKBSINCJ-ZDUSSCGKSA-N 0 0 190.286 3.300 50 0 in-vitro AGAARN O=Cc1cccc2c(Cl)cccc12 34622648 171056288 /nfs/dbraw/zinc/05/62/88/171056288.db2.gz ZKTLLQZEGPAYNW-UHFFFAOYSA-N 0 0 190.629 3.306 50 0 AGAARN CCOC(=O)C[C@@H](C)C1CCCCC1 34611799 171056705 /nfs/dbraw/zinc/05/67/05/171056705.db2.gz ILIIDBKOIBLECO-SNVBAGLBSA-N 0 0 198.306 3.156 50 0 in-vitro AGAARN Oc1cccc(Cl)c1C(F)(F)F 34768507 171057403 /nfs/dbraw/zinc/05/74/03/171057403.db2.gz WIMFOMTYQPDJBK-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 AGAARN Fc1cc(F)c2nc(Cl)ccc2c1 70054987 171058879 /nfs/dbraw/zinc/05/88/79/171058879.db2.gz HVUJMZQHTOKLAE-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 AGAARN Fc1cc(F)c2c(Cl)ccnc2c1 35731064 171059056 /nfs/dbraw/zinc/05/90/56/171059056.db2.gz ZJTFMBZVSQOTPA-UHFFFAOYSA-N 0 0 199.587 3.166 50 0 in-vitro AGAARN Cc1ccccc1C(=O)CC(C)C 36179694 171060028 /nfs/dbraw/zinc/06/00/28/171060028.db2.gz NXHBKNYNOYNTDZ-UHFFFAOYSA-N 0 0 176.259 3.224 50 0 in-vitro AGAARN C=C(c1c[nH]cn1)c1cccc(C)c1C 36377903 171060768 /nfs/dbraw/zinc/06/07/68/171060768.db2.gz YJOFSWIMUJKAGV-UHFFFAOYSA-N 0 0 198.269 3.088 50 0 in-vitro AGAARN CC(C)(C)Sc1ccc(CO)cc1 36466953 171061659 /nfs/dbraw/zinc/06/16/59/171061659.db2.gz FWIQXERLOIUQBV-UHFFFAOYSA-N 0 0 196.315 3.070 50 0 AGAARN Oc1ccc(NC2CCCCC2)cc1 37131989 171062877 /nfs/dbraw/zinc/06/28/77/171062877.db2.gz ZWNKVPHOSQGNRP-UHFFFAOYSA-N 0 0 191.274 3.137 50 0 in-vitro AGAARN FC(F)(F)c1sccc1Cl 67802882 171062901 /nfs/dbraw/zinc/06/29/01/171062901.db2.gz RKERFDGHTJHRNL-UHFFFAOYSA-N 0 0 186.585 3.420 50 0 AGAARN CC(C)(C)C(=O)CCc1ccccc1 37408518 171064279 /nfs/dbraw/zinc/06/42/79/171064279.db2.gz ABLXCWZAGVGYGN-UHFFFAOYSA-N 0 0 190.286 3.234 50 0 in-vitro AGAARN S=C1N=C(c2cccs2)CS1 37637216 171065288 /nfs/dbraw/zinc/06/52/88/171065288.db2.gz XQKXMSMXFMHYTE-UHFFFAOYSA-N 0 0 199.325 3.160 50 0 AGAARN Fc1c(Cl)ccc2cccnc12 38537401 171070053 /nfs/dbraw/zinc/07/00/53/171070053.db2.gz LAJPQDMKHLGGQH-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN O=Cc1ccccc1Nc1ccccc1 38541150 171070210 /nfs/dbraw/zinc/07/02/10/171070210.db2.gz AZBHVSHRTSHTKQ-UHFFFAOYSA-N 0 0 197.237 3.243 50 0 AGAARN Oc1cccc2c1C1CCC2CC1 39218340 171077606 /nfs/dbraw/zinc/07/76/06/171077606.db2.gz GRCBPHUNBYTWRP-UHFFFAOYSA-N 0 0 174.243 3.147 50 0 AGAARN C[C@@H]1CC(C)(C)c2ccccc2N1 39271547 171078218 /nfs/dbraw/zinc/07/82/18/171078218.db2.gz IGZBTTJKEYOSEM-SECBINFHSA-N 0 0 175.275 3.168 50 0 in-vitro AGAARN C[C@H]1CC(C)(C)c2ccccc2N1 39271548 171078283 /nfs/dbraw/zinc/07/82/83/171078283.db2.gz IGZBTTJKEYOSEM-VIFPVBQESA-N 0 0 175.275 3.168 50 0 in-vitro AGAARN O=Cc1cccc(Cc2ccccc2)c1 39395629 171078977 /nfs/dbraw/zinc/07/89/77/171078977.db2.gz RMOKWSUUUYFPRQ-UHFFFAOYSA-N 0 0 196.249 3.090 50 0 in-vitro AGAARN C[C@H]1CC[C@@H](C)C[C@H]1C 40135785 171079645 /nfs/dbraw/zinc/07/96/45/171079645.db2.gz VCJPCEVERINRSG-HRDYMLBCSA-N 0 0 126.243 3.079 50 0 in-vitro AGAARN Cc1ccccc1NCC(C)(C)C 41051143 171082567 /nfs/dbraw/zinc/08/25/67/171082567.db2.gz HWJVXLISVLDQNV-UHFFFAOYSA-N 0 0 177.291 3.453 50 0 AGAARN COc1ccccc1NCC(C)(C)C 41051073 171082603 /nfs/dbraw/zinc/08/26/03/171082603.db2.gz ZCFNMYVNMCURNH-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN CC(C)c1cccc2cc[nH]c12 39103637 171084175 /nfs/dbraw/zinc/08/41/75/171084175.db2.gz PRBCLRPANHSTBW-UHFFFAOYSA-N 0 0 159.232 3.291 50 0 AGAARN c1cnc2c(NC3CCC3)cccc2c1 44479898 171090691 /nfs/dbraw/zinc/09/06/91/171090691.db2.gz VKQYWDSZLUKRDJ-UHFFFAOYSA-N 0 0 198.269 3.199 50 0 in-vitro AGAARN Fc1cc(F)cc(-c2ccncc2)c1 47216129 171094326 /nfs/dbraw/zinc/09/43/26/171094326.db2.gz BCJCQRMCICHLLK-UHFFFAOYSA-N 0 0 191.180 3.027 50 0 AGAARN Fc1cc(Cl)cc(C(F)(F)F)c1 49588071 171094548 /nfs/dbraw/zinc/09/45/48/171094548.db2.gz KLZMNQRDDPSCLS-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN ClC1(Cl)C[C@H]1c1ccccc1 49538681 171094609 /nfs/dbraw/zinc/09/46/09/171094609.db2.gz WLWFQGXZIDYWQF-QMMMGPOBSA-N 0 0 187.069 3.348 50 0 in-vitro AGAARN c1c2c(cc3c1CCCC3)CCCC2 54962223 171099208 /nfs/dbraw/zinc/09/92/08/171099208.db2.gz LFAYMJXHGYUQNV-UHFFFAOYSA-N 0 0 186.298 3.444 50 0 AGAARN Fc1cc(Cl)c(F)c(Cl)c1 55161501 171100063 /nfs/dbraw/zinc/10/00/63/171100063.db2.gz XPBKEVCFKWTLHO-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 AGAARN Br/C=C\c1ccccc1 56953483 171100341 /nfs/dbraw/zinc/10/03/41/171100341.db2.gz YMOONIIMQBGTDU-SREVYHEPSA-N 0 0 183.048 3.052 50 0 AGAARN Fc1cc(Cl)ccc1C(F)(F)F 55161541 171100503 /nfs/dbraw/zinc/10/05/03/171100503.db2.gz VRVYSPQZUGVNKJ-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN BrC=C1CCCCC1 57989232 171100926 /nfs/dbraw/zinc/10/09/26/171100926.db2.gz OVYGOCFMWWWMBP-UHFFFAOYSA-N 0 0 175.069 3.229 50 0 AGAARN Cc1ccccc1CCC(F)(F)F 59497155 171101517 /nfs/dbraw/zinc/10/15/17/171101517.db2.gz LRBCKWUXIUDRHH-UHFFFAOYSA-N 0 0 188.192 3.490 50 0 AGAARN CC(C)=CC(C)=C(C)C 59268704 171101724 /nfs/dbraw/zinc/10/17/24/171101724.db2.gz QDXHAIXUUZMTLO-UHFFFAOYSA-N 0 0 124.227 3.309 50 0 AGAARN Brc1ccc(C2CC2)cc1 59530900 171101861 /nfs/dbraw/zinc/10/18/61/171101861.db2.gz JRDNBWVMEFUNCQ-UHFFFAOYSA-N 0 0 197.075 3.327 50 0 in-vitro AGAARN Fc1ccc(C(F)F)c(Cl)c1 63926204 171104056 /nfs/dbraw/zinc/10/40/56/171104056.db2.gz PFBUYSAQGBJZMH-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 AGAARN F[C@H](c1ccccc1)C(F)(F)F 63361046 171104097 /nfs/dbraw/zinc/10/40/97/171104097.db2.gz XWGSIHMDPAMKMV-SSDOTTSWSA-N 0 0 178.128 3.260 50 0 AGAARN Fc1ccc(CC(F)(F)F)c(F)c1 63361065 171104236 /nfs/dbraw/zinc/10/42/36/171104236.db2.gz VDNQQGMKNJPUTB-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN BrC1=CCCCCC1 63363107 171104238 /nfs/dbraw/zinc/10/42/38/171104238.db2.gz VYAZDEWSYBZNPG-UHFFFAOYSA-N 0 0 175.069 3.229 50 0 in-vitro AGAARN Fc1ccc(CC(F)(F)F)cc1F 63361061 171104280 /nfs/dbraw/zinc/10/42/80/171104280.db2.gz JOUUDFQQSQBLKL-UHFFFAOYSA-N 0 0 196.118 3.070 50 0 AGAARN F[C@@H](c1ccccc1)C(F)(F)F 63361039 171104340 /nfs/dbraw/zinc/10/43/40/171104340.db2.gz XWGSIHMDPAMKMV-ZETCQYMHSA-N 0 0 178.128 3.260 50 0 AGAARN Fc1cc(Cl)cc(F)c1Cl 66318960 171104403 /nfs/dbraw/zinc/10/44/03/171104403.db2.gz BGLYRDVGSKIPGA-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 AGAARN Fc1cc(C(F)F)ccc1Cl 66323212 171104553 /nfs/dbraw/zinc/10/45/53/171104553.db2.gz SOMCNJINLBUZFH-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 in-vitro AGAARN Cc1ccccc1CC(F)(F)F 63361096 171104567 /nfs/dbraw/zinc/10/45/67/171104567.db2.gz METWOZJZQQFALO-UHFFFAOYSA-N 0 0 174.165 3.100 50 0 in-vitro AGAARN Fc1cc(Cl)ccc1C(F)F 66323207 171104582 /nfs/dbraw/zinc/10/45/82/171104582.db2.gz ZSQOIEFMDVCVEH-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 AGAARN Fc1cc(F)c(C(F)F)cc1F 64270020 171104639 /nfs/dbraw/zinc/10/46/39/171104639.db2.gz QCDSGWYQEVHVOG-UHFFFAOYSA-N 0 0 182.091 3.042 50 0 AGAARN Fc1ccc(C(F)F)cc1Cl 66323214 171104791 /nfs/dbraw/zinc/10/47/91/171104791.db2.gz XEHBLRGJWPBARX-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 in-vitro AGAARN Fc1cc(F)c(C(F)F)c(F)c1 66323378 171104844 /nfs/dbraw/zinc/10/48/44/171104844.db2.gz UTBTXMURKRFVAB-UHFFFAOYSA-N 0 0 182.091 3.042 50 0 in-vitro AGAARN Fc1ccc(CCC(F)(F)F)cc1 66329360 171104912 /nfs/dbraw/zinc/10/49/12/171104912.db2.gz PVMWDUDSMZXNGK-UHFFFAOYSA-N 0 0 192.155 3.321 50 0 AGAARN Fc1c(Cl)cccc1C(F)(F)F 66329347 171105251 /nfs/dbraw/zinc/10/52/51/171105251.db2.gz XBBZLOUANPLRIR-UHFFFAOYSA-N 0 0 198.546 3.498 50 0 in-vitro AGAARN Brc1ccc2c(c1)CC=C2 66347928 171105316 /nfs/dbraw/zinc/10/53/16/171105316.db2.gz BIRDZFUEYJFWNV-UHFFFAOYSA-N 0 0 195.059 3.018 50 0 in-vitro AGAARN S=c1[nH]c(C2CCCCC2)cs1 70598278 171106358 /nfs/dbraw/zinc/10/63/58/171106358.db2.gz HBTSHIJCNGWNEF-UHFFFAOYSA-N 0 0 199.344 3.480 50 0 AGAARN C=Cc1cc(C(F)(F)F)ccc1F 71790041 171108412 /nfs/dbraw/zinc/10/84/12/171108412.db2.gz GOJAEEVORJLQKK-UHFFFAOYSA-N 0 0 190.139 3.488 50 0 in-vitro AGAARN Cc1ccccc1Oc1cccnc1 71773168 171108446 /nfs/dbraw/zinc/10/84/46/171108446.db2.gz VFYVWDNXJBRZGV-UHFFFAOYSA-N 0 0 185.226 3.182 50 0 AGAARN FC(=C(Cl)Cl)C(F)(F)F 71613636 171108557 /nfs/dbraw/zinc/10/85/57/171108557.db2.gz QGYLHZMNVGBXDQ-UHFFFAOYSA-N 0 0 182.931 3.165 50 0 in-vitro AGAARN CCC/C=C\CCC 71795273 171108674 /nfs/dbraw/zinc/10/86/74/171108674.db2.gz IRUCBBFNLDIMIK-FPLPWBNLSA-N 0 0 112.216 3.143 50 0 in-vitro AGAARN CC(C)c1cccc(Cl)c1 75838882 171115006 /nfs/dbraw/zinc/11/50/06/171115006.db2.gz MCGSDKVOKTWDRB-UHFFFAOYSA-N 0 0 154.640 3.463 50 0 AGAARN FC(F)(c1ccccc1)C1CC1 77011915 171120622 /nfs/dbraw/zinc/12/06/22/171120622.db2.gz IODBYEJURXZPLZ-UHFFFAOYSA-N 0 0 168.186 3.188 50 0 AGAARN Fc1ccc(C(F)(F)C2CC2)cc1 77011807 171120718 /nfs/dbraw/zinc/12/07/18/171120718.db2.gz ANDRDMBZTIJWGD-UHFFFAOYSA-N 0 0 186.176 3.328 50 0 AGAARN CCC/C=C\C(C)(C)C 79428429 171120978 /nfs/dbraw/zinc/12/09/78/171120978.db2.gz BQOCYCICSYUPRF-FPLPWBNLSA-N 0 0 126.243 3.389 50 0 AGAARN Clc1ccc(C2CC2)cc1 79006902 171121397 /nfs/dbraw/zinc/12/13/97/171121397.db2.gz HXBOFIGSLNDZRW-UHFFFAOYSA-N 0 0 152.624 3.217 50 0 in-vitro AGAARN C=Cc1c(F)cccc1Cl 82762120 171124463 /nfs/dbraw/zinc/12/44/63/171124463.db2.gz QZJOXVRGPDLFBA-UHFFFAOYSA-N 0 0 156.587 3.122 50 0 in-vitro AGAARN Fc1cc(F)c(Cl)cc1Cl 90413286 171133980 /nfs/dbraw/zinc/13/39/80/171133980.db2.gz VEAMVMLHBNGAQB-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 in-vitro AGAARN O=Cc1ccc(C2CC2)cc1C1CC1 91363867 171134345 /nfs/dbraw/zinc/13/43/45/171134345.db2.gz GXPYLTPYTXRBDU-UHFFFAOYSA-N 0 0 186.254 3.254 50 0 AGAARN Clc1ccc(C2CC2)c(Cl)n1 91363901 171134848 /nfs/dbraw/zinc/13/48/48/171134848.db2.gz LAZLCDLJSWZTPE-UHFFFAOYSA-N 0 0 188.057 3.266 50 0 AGAARN c1cnc2[nH]c(C3CCCC3)cc2c1 91690295 171134866 /nfs/dbraw/zinc/13/48/66/171134866.db2.gz QKUZZMQAOURDTJ-UHFFFAOYSA-N 0 0 186.258 3.221 50 0 AGAARN Fc1cc(Cl)ccc1OC(F)F 95215404 171136196 /nfs/dbraw/zinc/13/61/96/171136196.db2.gz CZWQOCXNJXSOTG-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1c(Cl)cccc1OC(F)F 95215582 171136235 /nfs/dbraw/zinc/13/62/35/171136235.db2.gz HTRDTBDVNKQTDB-UHFFFAOYSA-N 0 0 196.555 3.081 50 0 AGAARN Fc1cc(Cl)cc2cccnc12 95704726 171136761 /nfs/dbraw/zinc/13/67/61/171136761.db2.gz VRDHJZRIMIKGRW-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cc(Cl)c2ncccc2c1 95831024 171140097 /nfs/dbraw/zinc/14/00/97/171140097.db2.gz DDHQDCGPYDWFNY-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 in-vitro AGAARN Fc1cc(Cl)cc(C(F)F)c1 96024798 171141088 /nfs/dbraw/zinc/14/10/88/171141088.db2.gz RIBPSSSCRZSNSV-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 AGAARN COc1ccccc1SC(C)C 96024701 171141132 /nfs/dbraw/zinc/14/11/32/171141132.db2.gz HMEXWXWOVBCHJI-UHFFFAOYSA-N 0 0 182.288 3.196 50 0 AGAARN Fc1c(Cl)cccc1C(F)F 96024689 171141391 /nfs/dbraw/zinc/14/13/91/171141391.db2.gz OELHRDFHVBBIOF-UHFFFAOYSA-N 0 0 180.556 3.417 50 0 AGAARN Cc1ccnc(C2CCCCC2)c1 98095743 171142394 /nfs/dbraw/zinc/14/23/94/171142394.db2.gz AUUSSUJITFZKAX-UHFFFAOYSA-N 0 0 175.275 3.438 50 0 in-vitro AGAARN C[C@H]1CC[C@@H](C)C[C@@H]1C 100199965 171144208 /nfs/dbraw/zinc/14/42/08/171144208.db2.gz VCJPCEVERINRSG-VGMNWLOBSA-N 0 0 126.243 3.079 50 0 in-vitro AGAARN Fc1cc(C(F)F)cc(F)c1F 112731935 171153436 /nfs/dbraw/zinc/15/34/36/171153436.db2.gz XTNCNVRMQOSBRM-UHFFFAOYSA-N 0 0 182.091 3.042 50 0 AGAARN Fc1cc(F)c(F)c(C(F)F)c1 112731932 171153777 /nfs/dbraw/zinc/15/37/77/171153777.db2.gz IDGVRAVWQIVVHG-UHFFFAOYSA-N 0 0 182.091 3.042 50 0 AGAARN CC(C)(O)CCc1cccc(Cl)c1 49811932 171155250 /nfs/dbraw/zinc/15/52/50/171155250.db2.gz VAAHUZJVQOVZBA-UHFFFAOYSA-N 0 0 198.693 3.044 50 0 AGAARN Oc1cccc(SC2CCCC2)c1 126981271 171157641 /nfs/dbraw/zinc/15/76/41/171157641.db2.gz FQIXWBLQDIGJGS-UHFFFAOYSA-N 0 0 194.299 3.427 50 0 AGAARN Oc1cccc(SC(F)(F)F)c1 5226455 171159470 /nfs/dbraw/zinc/15/94/70/171159470.db2.gz FRSIRCKEPOPEFZ-UHFFFAOYSA-N 0 0 194.177 3.004 50 0 AGAARN CCCCCCC(=O)C(F)(F)F 1675551 171162830 /nfs/dbraw/zinc/16/28/30/171162830.db2.gz DPXNESFWZZBKJM-UHFFFAOYSA-N 0 0 182.185 3.088 50 0 AGAARN CC1(C)[C@H]2CC=CC[C@]2(C)CC[C@H]1O 4831120 171164386 /nfs/dbraw/zinc/16/43/86/171164386.db2.gz XUUUMEITYRJSBU-NQBHXWOUSA-N 0 0 194.318 3.140 50 0 AGAARN C[Si](C)(C)C(Cl)(Cl)Cl 169991467 171165776 /nfs/dbraw/zinc/16/57/76/171165776.db2.gz GJDRPXAFGRVSQK-UHFFFAOYSA-N 0 0 191.561 3.234 50 0 AGAARN C[Si](C)(C)C(F)(F)C(F)(F)F 169744846 171165957 /nfs/dbraw/zinc/16/59/57/171165957.db2.gz MTPVUVINMAGMJL-UHFFFAOYSA-N 0 0 192.203 3.061 50 0 AGAARN C[Si](C)(C)Cc1ccccc1 169746301 171166069 /nfs/dbraw/zinc/16/60/69/171166069.db2.gz MRIWRLGWLMRJIW-UHFFFAOYSA-N 0 0 164.324 3.107 50 0 AGAARN C[Si](C)(C)C1SCCCS1 169746431 171166112 /nfs/dbraw/zinc/16/61/12/171166112.db2.gz BTTUMVHWIAXYPJ-UHFFFAOYSA-N 0 0 192.425 3.060 50 0 AGAARN C[Si](C)(C)C[Si](C)(C)C 169746532 171166141 /nfs/dbraw/zinc/16/61/41/171166141.db2.gz GYIODRUWWNNGPI-UHFFFAOYSA-N 0 0 160.409 3.202 50 0 AGAARN O=Cc1cccc(Oc2ccccc2)c1 164537 171172459 /nfs/dbraw/zinc/17/24/59/171172459.db2.gz MRLGCTNJRREZHZ-UHFFFAOYSA-N 0 0 198.221 3.291 50 0 in-vitro AGAARN CC(=O)OCC[C@@H](C)CC(C)(C)C 2032997 171172912 /nfs/dbraw/zinc/17/29/12/171172912.db2.gz DGKXDLCVQSQVBC-SECBINFHSA-N 0 0 186.295 3.012 50 0 AGAARN Fc1c(Cl)ccc(Cl)c1F 216495680 171180952 /nfs/dbraw/zinc/18/09/52/171180952.db2.gz QDHPLDUYQJGJKC-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 AGAARN CC1(C)[C@H](O)CC[C@@]2(C)CC=CC[C@@H]12 25625220 171183064 /nfs/dbraw/zinc/18/30/64/171183064.db2.gz XUUUMEITYRJSBU-DMDPSCGWSA-N 0 0 194.318 3.140 50 0 AGAARN Oc1cccc(C2CCCC2)c1 72193163 171185592 /nfs/dbraw/zinc/18/55/92/171185592.db2.gz NZJMQFDGADIRLV-UHFFFAOYSA-N 0 0 162.232 3.050 50 0 in-vitro AGAARN C[Si](C)(C)[C@@H]1[C@H]2CCC[C@H]21 247550800 171187440 /nfs/dbraw/zinc/18/74/40/171187440.db2.gz VYHRTWSRYQTMSL-BRPSZJMVSA-N 0 0 154.329 3.125 50 0 AGAARN Fc1cc(Cl)c2ccncc2c1 238857289 171187596 /nfs/dbraw/zinc/18/75/96/171187596.db2.gz YQCZMOLZFQYURU-UHFFFAOYSA-N 0 0 181.597 3.027 50 0 AGAARN BrC1=C2CCC[C@H]2CC1 71786106 171194842 /nfs/dbraw/zinc/19/48/42/171194842.db2.gz FNCMNVJZDPKOOJ-LURJTMIESA-N 0 0 187.080 3.229 50 0 AGAARN BrC1=C2CCC[C@@H]2CC1 71786105 171195336 /nfs/dbraw/zinc/19/53/36/171195336.db2.gz FNCMNVJZDPKOOJ-ZCFIWIBFSA-N 0 0 187.080 3.229 50 0 AGAARN Fc1cc(F)c(Cl)c(Cl)c1 59060437 171197132 /nfs/dbraw/zinc/19/71/32/171197132.db2.gz STOSMWQAAYSGOB-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 AGAARN Fc1cc(Cl)c(F)cc1Cl 1706145 171197292 /nfs/dbraw/zinc/19/72/92/171197292.db2.gz ZETUVEHHRFNQKW-UHFFFAOYSA-N 0 0 182.984 3.272 50 0 AGAARN C[Si](C)(C)[C@H]1[C@H]2CCC=C[C@H]21 216415974 171208822 /nfs/dbraw/zinc/20/88/22/171208822.db2.gz DIYAPDGWLVZPNR-KXUCPTDWSA-N 0 0 166.340 3.291 50 0 AGAARN C[Si](C)(C)CC1(O)CCCCC1 169794765 171214130 /nfs/dbraw/zinc/21/41/30/171214130.db2.gz LWZOXVQMYFPPRL-UHFFFAOYSA-N 0 0 186.371 3.020 50 0 AGAARN Oc1cccc(CCc2ccccc2)c1 6096240 171215164 /nfs/dbraw/zinc/21/51/64/171215164.db2.gz AIHZDRMFOVBNAV-UHFFFAOYSA-N 0 0 198.265 3.177 50 0 in-vitro AGAARN c1csc(C2SCCS2)c1 2010925 171221353 /nfs/dbraw/zinc/22/13/53/171221353.db2.gz QSBDAIIMYXRMIJ-UHFFFAOYSA-N 0 0 188.342 3.227 50 0 AGAARN Cc1cc(F)cc(C(F)(F)F)c1F 149602688 344068755 /nfs/dbraw/zinc/06/87/55/344068755.db2.gz SQVSCRNEQLCSBV-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN Cc1cc(Cl)cc(Cl)c1F 149603808 344068758 /nfs/dbraw/zinc/06/87/58/344068758.db2.gz GSCWHXKTPRMGSF-UHFFFAOYSA-N 0 0 179.021 3.441 50 0 AGAARN Cc1cc(F)cc(F)c1C(F)(F)F 149603352 344068773 /nfs/dbraw/zinc/06/87/73/344068773.db2.gz ZSLOVCXCPWPGQP-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN C[C@H]1CCC[C@H](c2cnc(N)s2)C1 163733011 344228649 /nfs/dbraw/zinc/22/86/49/344228649.db2.gz JHADEYLVZOKGRU-YUMQZZPRSA-N 0 0 196.319 3.019 50 0 AGAARN CCCCC[C@@](C)(O)[Si](C)(C)C 169828521 344352651 /nfs/dbraw/zinc/35/26/51/344352651.db2.gz ZYWUQEYSWOPLJH-JTQLQIEISA-N 0 0 188.387 3.195 50 0 AGAARN COc1cc(C)cc(Cl)c1Cl 218011700 344408918 /nfs/dbraw/zinc/40/89/18/344408918.db2.gz ZUUMBKUGSZTBQK-UHFFFAOYSA-N 0 0 191.057 3.310 50 0 AGAARN C[C@H]1CC(C)(C)c2c(F)ccc(N)c21 217693431 344405243 /nfs/dbraw/zinc/40/52/43/344405243.db2.gz USXBDIZEJAVICB-ZETCQYMHSA-N 0 0 193.265 3.193 50 0 AGAARN C[C@@H]1CC(C)(C)c2c(F)ccc(N)c21 217693356 344405245 /nfs/dbraw/zinc/40/52/45/344405245.db2.gz USXBDIZEJAVICB-SSDOTTSWSA-N 0 0 193.265 3.193 50 0 AGAARN BrC1=CCCC=CCC1 100552505 190611947 /nfs/dbraw/zinc/61/19/47/190611947.db2.gz JOINPZWCMNJNSJ-UHFFFAOYSA-N 0 0 187.080 3.395 50 0 in-vitro AGAARN CCc1nc(-c2cccnc2)ccc1C 426377846 190614313 /nfs/dbraw/zinc/61/43/13/190614313.db2.gz BXMIPAAHZYEMFJ-UHFFFAOYSA-N 0 0 198.269 3.014 50 0 AGAARN COc1ccc(OC)c(C(C)(C)C)c1 5439787 207350891 /nfs/dbraw/zinc/35/08/91/207350891.db2.gz ALVJDUNBMKMTDC-UHFFFAOYSA-N 0 0 194.274 3.001 50 0 AGAARN CC(C)c1cccc2cccnc12 5447554 207351389 /nfs/dbraw/zinc/35/13/89/207351389.db2.gz FAHUZGNYQXPESZ-UHFFFAOYSA-N 0 0 171.243 3.358 50 0 in-vitro AGAARN C/C=C\CCCCC 54962117 207353293 /nfs/dbraw/zinc/35/32/93/207353293.db2.gz ILPBINAXDRFYPL-HYXAFXHYSA-N 0 0 112.216 3.143 50 0 AGAARN CC[C@@H](C)c1nc2ccccc2[nH]1 570401 351282619 /nfs/dbraw/zinc/28/26/19/351282619.db2.gz USXMXTFULSFXKU-MRVPVSSYSA-N 0 0 174.247 3.076 50 0 in-vitro AGAARN S=c1[nH]cc(-c2ccccc2)o1 36379471 351456620 /nfs/dbraw/zinc/45/66/20/351456620.db2.gz OKGRCDVKEPEXFQ-UHFFFAOYSA-N 0 0 177.228 3.004 50 0 in-vitro AGAARN Oc1ccc(Cl)c2ccccc12 402822 229142300 /nfs/dbraw/zinc/14/23/00/229142300.db2.gz LVSPDZAGCBEQAV-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 in-vitro AGAARN CCC/C=C/CCC 1699403 325595854 /nfs/dbraw/zinc/59/58/54/325595854.db2.gz IRUCBBFNLDIMIK-BQYQJAHWSA-N 0 0 112.216 3.143 50 0 in-vitro AGAARN Cc1ccccc1C(C)C 1699439 325595995 /nfs/dbraw/zinc/59/59/95/325595995.db2.gz WWRCMNKATXZARA-UHFFFAOYSA-N 0 0 134.222 3.118 50 0 endogenous,in-man AGAARN CC(C)(C)[C@H]1CNc2ccccc2C1 71049670 325605799 /nfs/dbraw/zinc/60/57/99/325605799.db2.gz PIIMDIGMTSIGDL-LLVKDONJSA-N 0 0 189.302 3.317 50 0 AGAARN C1=C[C@@]23C=C[C@]2(C=C1)CCCC3 71785765 325606062 /nfs/dbraw/zinc/60/60/62/325606062.db2.gz PATIUEOBXCLCSQ-TXEJJXNPSA-N 0 0 158.244 3.229 50 0 AGAARN CC(=O)C[C@H](C)SC1CCCC1 82794476 325608096 /nfs/dbraw/zinc/60/80/96/325608096.db2.gz BRYQGPNTQLFIIC-VIFPVBQESA-N 0 0 186.320 3.030 50 0 AGAARN Cc1cc(Cl)c2ccsc2n1 95635268 325612527 /nfs/dbraw/zinc/61/25/27/325612527.db2.gz JNAZSLMYYIZJFC-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN Cc1c(N)cc(Cl)cc1C(C)C 95643265 325612603 /nfs/dbraw/zinc/61/26/03/325612603.db2.gz XAJOSZUGWBKOBC-UHFFFAOYSA-N 0 0 183.682 3.354 50 0 in-vitro AGAARN CC1(C)C2=CCCCC(=O)C[C@H]1CC2 101054713 325615528 /nfs/dbraw/zinc/61/55/28/325615528.db2.gz RKLAOPHXEBUYNH-GULOHRGCSA-N 0 0 192.302 3.492 50 0 AGAARN C[Si](C)(C)C1([C@@H]2CCCC2=O)CC1 169829278 325626474 /nfs/dbraw/zinc/62/64/74/325626474.db2.gz CVYCKCMPUVFYJX-SECBINFHSA-N 0 0 196.366 3.228 50 0 AGAARN C[Si](C)(C)C1([C@H]2CCCC2=O)CC1 169829280 325626479 /nfs/dbraw/zinc/62/64/79/325626479.db2.gz CVYCKCMPUVFYJX-VIFPVBQESA-N 0 0 196.366 3.228 50 0 AGAARN Cc1cc(O)c(Cl)c(C)c1Cl 1280 342923709 /nfs/dbraw/zinc/92/37/09/342923709.db2.gz IYOLBFFHPZOQGW-UHFFFAOYSA-N 0 0 191.057 3.316 50 0 in-man AGAARN Cc1[nH]cnc1-c1ccc(Cl)cc1 1627 342923751 /nfs/dbraw/zinc/92/37/51/342923751.db2.gz MBKWNJVQSFBLQI-UHFFFAOYSA-N 0 0 192.649 3.039 50 0 in-man AGAARN Cc1nc2ccc(Cl)cc2s1 39647 342924584 /nfs/dbraw/zinc/92/45/84/342924584.db2.gz DGMXMWBHUAEUQK-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN Cc1nc(-c2ccccc2)cs1 76753 342925808 /nfs/dbraw/zinc/92/58/08/342925808.db2.gz XROORURTAQOYLW-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 in-vitro AGAARN Cc1ccc(CNc2ccccn2)cc1 96787 342926232 /nfs/dbraw/zinc/92/62/32/342926232.db2.gz OCTICYCGZSQLOX-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 in-vitro AGAARN Cc1ccc(CNc2cccnc2)cc1 96793 342926427 /nfs/dbraw/zinc/92/64/27/342926427.db2.gz QUNLZMPCBPGMLH-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN Cc1ccc2cccc(Cl)c2n1 85660 342926517 /nfs/dbraw/zinc/92/65/17/342926517.db2.gz VVLYDFPOGMTMFJ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN CN(C)c1cc(Cl)cc(Cl)c1 111666 342926718 /nfs/dbraw/zinc/92/67/18/342926718.db2.gz YJCNUSPWDQIVAI-UHFFFAOYSA-N 0 0 190.073 3.059 50 0 AGAARN O=C1CCSc2ccc(Cl)cc21 106039 342926896 /nfs/dbraw/zinc/92/68/96/342926896.db2.gz OKHUUKHZUNKSQA-UHFFFAOYSA-N 0 0 198.674 3.019 50 0 in-vitro AGAARN Cc1csc2sc(CO)c(C)c12 125591 342927460 /nfs/dbraw/zinc/92/74/60/342927460.db2.gz VLNHLFCDQQFNBH-UHFFFAOYSA-N 0 0 198.312 3.072 50 0 AGAARN Cc1n[nH]cc1-c1ccc(Cl)cc1 141317 342928144 /nfs/dbraw/zinc/92/81/44/342928144.db2.gz GIPOXCHFUQCEPZ-UHFFFAOYSA-N 0 0 192.649 3.039 50 0 in-vitro AGAARN CCCC(=O)Nc1cc(C)ccc1C 146677 342928256 /nfs/dbraw/zinc/92/82/56/342928256.db2.gz LEPMTPQUHNTEMS-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN Cc1nc(-c2cccs2)cs1 152345 342928275 /nfs/dbraw/zinc/92/82/75/342928275.db2.gz HILMKDNBZMYHDJ-UHFFFAOYSA-N 0 0 181.285 3.180 50 0 AGAARN Cc1nc(-c2ccc(F)cc2)cs1 145757 342928280 /nfs/dbraw/zinc/92/82/80/342928280.db2.gz BVTLCUSPIGZVKE-UHFFFAOYSA-N 0 0 193.246 3.258 50 0 in-vitro AGAARN Cc1cc(Cl)c2ccccc2n1 152832 342928604 /nfs/dbraw/zinc/92/86/04/342928604.db2.gz HQAIROMRVBVWSK-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1ccc2ccc(Cl)cc2n1 156876 342929374 /nfs/dbraw/zinc/92/93/74/342929374.db2.gz WQZQFYRSYLXBGP-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1c(C=O)sc2ccccc12 162047 342930037 /nfs/dbraw/zinc/93/00/37/342930037.db2.gz DRZGHNXLEQHVHB-UHFFFAOYSA-N 0 0 176.240 3.022 50 0 in-vitro AGAARN Cc1cccc(NCc2ccncc2)c1 169324 342930749 /nfs/dbraw/zinc/93/07/49/342930749.db2.gz PVHUUGKPAJJYPK-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN O=Cc1ccccc1Oc1ccccc1 167427 342930800 /nfs/dbraw/zinc/93/08/00/342930800.db2.gz IMPIIVKYTNMBCD-UHFFFAOYSA-N 0 0 198.221 3.291 50 0 AGAARN Cc1nc(-c2ccccc2)c(C)s1 169444 342930923 /nfs/dbraw/zinc/93/09/23/342930923.db2.gz MSTZWWAYEIGOJI-UHFFFAOYSA-N 0 0 189.283 3.427 50 0 AGAARN CCCC(=O)c1c[nH]c2ccccc12 191083 342931043 /nfs/dbraw/zinc/93/10/43/342931043.db2.gz CPSCIKJSJRJTMF-UHFFFAOYSA-N 0 0 187.242 3.151 50 0 in-vitro AGAARN Cc1nc2ccc3ccccc3c2o1 182010 342931078 /nfs/dbraw/zinc/93/10/78/342931078.db2.gz JKYSRHYQAVELLH-UHFFFAOYSA-N 0 0 183.210 3.289 50 0 in-vitro AGAARN CCn1cnc2cccc3cccc1c32 198685 342931451 /nfs/dbraw/zinc/93/14/51/342931451.db2.gz CQHQYCYSGAZQKE-UHFFFAOYSA-N 0 0 196.253 3.209 50 0 AGAARN Cc1nc2c([nH]c3ccccc32)s1 241928 342932071 /nfs/dbraw/zinc/93/20/71/342932071.db2.gz MGZNOQWQKLREHO-UHFFFAOYSA-N 0 0 188.255 3.086 50 0 AGAARN Cc1ccc(NCc2ccncc2)cc1 240927 342932092 /nfs/dbraw/zinc/93/20/92/342932092.db2.gz YEJSALZRRXJDHB-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN Oc1cccc(Oc2ccccc2)c1 261807 342932447 /nfs/dbraw/zinc/93/24/47/342932447.db2.gz HBUCPZGYBSEEHF-UHFFFAOYSA-N 0 0 186.210 3.185 50 0 biogenic,in-vitro AGAARN Cc1ccccc1Oc1ccccc1N 265039 342932456 /nfs/dbraw/zinc/93/24/56/342932456.db2.gz JYJPXACGURQSCB-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1nc2cc(Cl)ccc2s1 294925 342932822 /nfs/dbraw/zinc/93/28/22/342932822.db2.gz XCALAYIRFYALSX-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN CCn1c(C)nc2cc(Cl)ccc21 285235 342932923 /nfs/dbraw/zinc/93/29/23/342932923.db2.gz WOUUWYXDNDKIGX-UHFFFAOYSA-N 0 0 194.665 3.018 50 0 AGAARN Cc1cc(Cl)nc2ccc(F)cc12 333000 342933704 /nfs/dbraw/zinc/93/37/04/342933704.db2.gz NWUZTEJFFHETQP-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN Cc1cc(Cl)c(Cl)nc1Cl 334917 342933994 /nfs/dbraw/zinc/93/39/94/342933994.db2.gz DBOPDFFTUIMICA-UHFFFAOYSA-N 0 0 196.464 3.350 50 0 AGAARN Cc1ccc(-n2cccc2)cc1Cl 336032 342934016 /nfs/dbraw/zinc/93/40/16/342934016.db2.gz CGNNQGOLXHUUHO-UHFFFAOYSA-N 0 0 191.661 3.439 50 0 in-vitro AGAARN CC1(C)CC(=O)c2ccccc2S1 343796 342934271 /nfs/dbraw/zinc/93/42/71/342934271.db2.gz FJMCSSKIPWJNLP-UHFFFAOYSA-N 0 0 192.283 3.144 50 0 AGAARN Cc1ccc2nccc(Cl)c2c1 343382 342934275 /nfs/dbraw/zinc/93/42/75/342934275.db2.gz HZWWPOQFLMUYOX-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN CCCC(=O)Oc1ccc(C)cc1C 362387 342934707 /nfs/dbraw/zinc/93/47/07/342934707.db2.gz PKFKXJAEUZXNPL-UHFFFAOYSA-N 0 0 192.258 3.009 50 0 AGAARN Cc1[nH]c2ccc3ncccc3c2c1C 346150 342934753 /nfs/dbraw/zinc/93/47/53/342934753.db2.gz XHNDJXVUEBFYGM-UHFFFAOYSA-N 0 0 196.253 3.333 50 0 AGAARN CCCC(=O)Nc1ccc(C)c(C)c1 362085 342934804 /nfs/dbraw/zinc/93/48/04/342934804.db2.gz RUZVDDCQVWWHIS-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN CCC(=O)Nc1cccc2ccccc12 362574 342934844 /nfs/dbraw/zinc/93/48/44/342934844.db2.gz CEXMYXRLKBMHFX-UHFFFAOYSA-N 0 0 199.253 3.188 50 0 AGAARN CCCC(=O)Nc1cc(C)cc(C)c1 362076 342934859 /nfs/dbraw/zinc/93/48/59/342934859.db2.gz SXVXNILRGWXNJF-UHFFFAOYSA-N 0 0 191.274 3.042 50 0 AGAARN CCCC(=O)Oc1cccc(C)c1C 363978 342935117 /nfs/dbraw/zinc/93/51/17/342935117.db2.gz VNBUTQXTVRUSJE-UHFFFAOYSA-N 0 0 192.258 3.009 50 0 AGAARN CCCC(=O)Nc1cccc(Cl)c1 383497 342935233 /nfs/dbraw/zinc/93/52/33/342935233.db2.gz QOKSOJARIYYAAO-UHFFFAOYSA-N 0 0 197.665 3.079 50 0 AGAARN Cc1nc2cc3ccccc3cc2o1 370129 342935286 /nfs/dbraw/zinc/93/52/86/342935286.db2.gz WMIHEWJRNFUVNR-UHFFFAOYSA-N 0 0 183.210 3.289 50 0 in-vitro AGAARN CCCC(=O)Nc1ccccc1Cl 383501 342935296 /nfs/dbraw/zinc/93/52/96/342935296.db2.gz SUINBJHPZPYMTI-UHFFFAOYSA-N 0 0 197.665 3.079 50 0 AGAARN Cc1ccc(Cl)c(Cl)c1 388384 342935673 /nfs/dbraw/zinc/93/56/73/342935673.db2.gz WYUIWKFIFOJVKW-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 in-vitro AGAARN CCc1ccc(Cl)c(CC)c1N 389530 342935921 /nfs/dbraw/zinc/93/59/21/342935921.db2.gz VDJBIPLKIGSVRG-UHFFFAOYSA-N 0 0 183.682 3.047 50 0 in-vitro AGAARN Cc1cccc(NCc2ccccc2)n1 389644 342936024 /nfs/dbraw/zinc/93/60/24/342936024.db2.gz FJZQUYGOKRVORO-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN C[C@H](O)c1ccc(Cl)c(Cl)c1 393619 342936675 /nfs/dbraw/zinc/93/66/75/342936675.db2.gz VZTGSONNNMGQNQ-YFKPBYRVSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN CCC(=O)c1c(C)[nH]c2ccccc12 393773 342937193 /nfs/dbraw/zinc/93/71/93/342937193.db2.gz WLQTXDOOTSNIRO-UHFFFAOYSA-N 0 0 187.242 3.069 50 0 in-vitro AGAARN CCc1cccc2c(Cl)ccnc12 395017 342937441 /nfs/dbraw/zinc/93/74/41/342937441.db2.gz CVXOQZWXTYPOCJ-UHFFFAOYSA-N 0 0 191.661 3.451 50 0 AGAARN CC[C@H](C)OC(=O)Nc1ccccc1 394872 342937496 /nfs/dbraw/zinc/93/74/96/342937496.db2.gz IAZMIVQLMAXXLT-VIFPVBQESA-N 0 0 193.246 3.034 50 0 AGAARN CCCC(=O)c1sccc1C 395099 342937498 /nfs/dbraw/zinc/93/74/98/342937498.db2.gz WTBDSHNPFLPAET-UHFFFAOYSA-N 0 0 168.261 3.039 50 0 in-vitro AGAARN C[C@H](O)c1ccc(Cl)cc1Cl 394858 342937525 /nfs/dbraw/zinc/93/75/25/342937525.db2.gz KWZDYNBHZMQRLS-YFKPBYRVSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN Cc1cc(Cl)cc(Cl)c1O 394665 342937549 /nfs/dbraw/zinc/93/75/49/342937549.db2.gz WJQZZLQMLJPKQH-UHFFFAOYSA-N 0 0 177.030 3.007 50 0 in-vitro AGAARN CC1SC(C)SC(C)S1 398630 342937782 /nfs/dbraw/zinc/93/77/82/342937782.db2.gz XQVYLDFSPBXACS-UHFFFAOYSA-N 0 0 180.363 3.238 50 0 endogenous,in-man AGAARN CC(C)SC(=O)Nc1ccccc1 396621 342937854 /nfs/dbraw/zinc/93/78/54/342937854.db2.gz FIFBHCAODLQDTA-UHFFFAOYSA-N 0 0 195.287 3.360 50 0 AGAARN Cc1ccc(Nc2ccc(O)cc2)cc1 396532 342937888 /nfs/dbraw/zinc/93/78/88/342937888.db2.gz PJCNSVHWHHVSMK-UHFFFAOYSA-N 0 0 199.253 3.444 50 0 AGAARN Cc1cc(Cl)nc2ccccc12 404326 342938451 /nfs/dbraw/zinc/93/84/51/342938451.db2.gz PFEIMKNQOIFKSW-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1cc(Cl)ccc1Cl 404354 342938542 /nfs/dbraw/zinc/93/85/42/342938542.db2.gz KFAKZJUYBOYVKA-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 in-vitro AGAARN Clc1ccc(Br)cc1 404309 342938723 /nfs/dbraw/zinc/93/87/23/342938723.db2.gz NHDODQWIKUYWMW-UHFFFAOYSA-N 0 0 191.455 3.103 50 0 AGAARN Cc1c(Cl)ccc(O)c1Cl 406325 342938812 /nfs/dbraw/zinc/93/88/12/342938812.db2.gz GIXSFSVVKULPEK-UHFFFAOYSA-N 0 0 177.030 3.007 50 0 AGAARN Cc1nc2cc(C)c(C)cc2s1 405841 342938897 /nfs/dbraw/zinc/93/88/97/342938897.db2.gz ZZLZXZFVVOXVRG-UHFFFAOYSA-N 0 0 177.272 3.222 50 0 in-vitro AGAARN Clc1nc(-c2ccccc2)cs1 406856 342938975 /nfs/dbraw/zinc/93/89/75/342938975.db2.gz PNWMACLGSAOQCI-UHFFFAOYSA-N 0 0 195.674 3.464 50 0 in-vitro AGAARN Cc1cccc(Cl)c1Cl 407048 342939015 /nfs/dbraw/zinc/93/90/15/342939015.db2.gz GWLKCPXYBLCEKC-UHFFFAOYSA-N 0 0 161.031 3.302 50 0 in-vitro AGAARN Cc1cc(-n2cccc2)ccc1Cl 478994 342939559 /nfs/dbraw/zinc/93/95/59/342939559.db2.gz JAEBAUTZYMHOLN-UHFFFAOYSA-N 0 0 191.661 3.439 50 0 AGAARN C[C@H](O)c1cc(Cl)ccc1Cl 410249 342939724 /nfs/dbraw/zinc/93/97/24/342939724.db2.gz RDMKUSDLLGKMCK-YFKPBYRVSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN C=Cc1c(C)nn(-c2ccccc2)c1C 499654 342939885 /nfs/dbraw/zinc/93/98/85/342939885.db2.gz ILDQEQZYQPNHLX-UHFFFAOYSA-N 0 0 198.269 3.132 50 0 AGAARN Cc1nc2ccccc2n1CC(C)C 500768 342939940 /nfs/dbraw/zinc/93/99/40/342939940.db2.gz SWFRJPMGFXDUMD-UHFFFAOYSA-N 0 0 188.274 3.001 50 0 AGAARN Cc1cn2ccn3c(C)ccc3c2c1C 500234 342940101 /nfs/dbraw/zinc/94/01/01/342940101.db2.gz DZPKYIVCWLNFDB-UHFFFAOYSA-N 0 0 198.269 3.117 50 0 AGAARN CCc1cc2ccccc2nc1Cl 801469 342941096 /nfs/dbraw/zinc/94/10/96/342941096.db2.gz YODDHGXTAMHZHI-UHFFFAOYSA-N 0 0 191.661 3.451 50 0 in-vitro AGAARN C[C@H](Nc1ccccc1)c1ccncc1 798242 342941125 /nfs/dbraw/zinc/94/11/25/342941125.db2.gz GKIQEMNPCOCAJX-NSHDSACASA-N 0 0 198.269 3.255 50 0 AGAARN C[C@H](Nc1ccccc1)c1cccnc1 586718 342941182 /nfs/dbraw/zinc/94/11/82/342941182.db2.gz HLOSIEUNEDTQHV-NSHDSACASA-N 0 0 198.269 3.255 50 0 in-vitro AGAARN C[C@H](Nc1ccccc1)c1ccccn1 798238 342941226 /nfs/dbraw/zinc/94/12/26/342941226.db2.gz OTQPFEBBTYKNCP-NSHDSACASA-N 0 0 198.269 3.255 50 0 AGAARN CC[C@H](C)c1nc2ccccc2[nH]1 570403 342941239 /nfs/dbraw/zinc/94/12/39/342941239.db2.gz USXMXTFULSFXKU-QMMMGPOBSA-N 0 0 174.247 3.076 50 0 in-vitro AGAARN CC1=CCC(C(C)C)=CC1 967594 342942321 /nfs/dbraw/zinc/94/23/21/342942321.db2.gz YKFLAYDHMOASIY-UHFFFAOYSA-N 0 0 136.238 3.309 50 0 endogenous,in-man AGAARN CC(=O)CCC=C1CCCCC1 967418 342942427 /nfs/dbraw/zinc/94/24/27/342942427.db2.gz PQIXRYBSJBIXHN-UHFFFAOYSA-N 0 0 166.264 3.246 50 0 AGAARN Cc1ccc2c(c1)C(=O)c1ccccc1-2 969511 342942543 /nfs/dbraw/zinc/94/25/43/342942543.db2.gz KXXOMIPLRDTZCC-UHFFFAOYSA-N 0 0 194.233 3.206 50 0 in-vitro AGAARN Cc1cc(-c2ccc(Cl)cc2)n[nH]1 999055 342942681 /nfs/dbraw/zinc/94/26/81/342942681.db2.gz UEOSSIMPKPNOEJ-UHFFFAOYSA-N 0 0 192.649 3.039 50 0 AGAARN CCC(=O)Nc1ccc(C(C)C)cc1 1016943 342942686 /nfs/dbraw/zinc/94/26/86/342942686.db2.gz HSQGZADLZGLGAK-UHFFFAOYSA-N 0 0 191.274 3.159 50 0 AGAARN Cc1cc(C(C)(C)C)cc(C)c1N 1009010 342942694 /nfs/dbraw/zinc/94/26/94/342942694.db2.gz CHHGWEBJQVWINZ-UHFFFAOYSA-N 0 0 177.291 3.183 50 0 in-vitro AGAARN C[C@H]1CCc2[nH]c3ccccc3c2C1 1015873 342942778 /nfs/dbraw/zinc/94/27/78/342942778.db2.gz RPHFTDJMHACDKH-VIFPVBQESA-N 0 0 185.270 3.293 50 0 AGAARN Cc1ccccc1-c1ccccc1N 977095 342942837 /nfs/dbraw/zinc/94/28/37/342942837.db2.gz JISVTVYXQCPMEN-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN [S-]c1ccc2cccc3c2c1CC3 1019538 342942840 /nfs/dbraw/zinc/94/28/40/342942840.db2.gz GGYYAEBAHPWFNO-UHFFFAOYSA-N 0 0 186.279 3.227 50 0 AGAARN CCc1[nH]c2ccc(C)cc2c1C 980085 342942857 /nfs/dbraw/zinc/94/28/57/342942857.db2.gz AOVDIBSCXYCQQF-UHFFFAOYSA-N 0 0 173.259 3.347 50 0 AGAARN Cc1ccc(C(C)C)cc1 968246 342942867 /nfs/dbraw/zinc/94/28/67/342942867.db2.gz HFPZCAJZSCWRBC-UHFFFAOYSA-N 0 0 134.222 3.118 50 0 in-man,metabolite AGAARN Cc1ccc(-c2ccc(N)cc2)cc1 1074361 342943134 /nfs/dbraw/zinc/94/31/34/342943134.db2.gz NQVLOHKMEASTMW-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN CN1c2ccccc2C[C@H]1C(C)(C)C 1027354 342943190 /nfs/dbraw/zinc/94/31/90/342943190.db2.gz MGDLQTNULNSEHV-LBPRGKRZSA-N 0 0 189.302 3.094 50 0 AGAARN Cc1ccccc1C1(C)CCOCC1 1058140 342943213 /nfs/dbraw/zinc/94/32/13/342943213.db2.gz PQDAAMPBTJEAEI-UHFFFAOYSA-N 0 0 190.286 3.063 50 0 AGAARN Cc1ccccc1NC1CCCC1 1027363 342943262 /nfs/dbraw/zinc/94/32/62/342943262.db2.gz XLQBKVMDWIZQEV-UHFFFAOYSA-N 0 0 175.275 3.350 50 0 AGAARN CN1c2ccccc2C[C@@H]1C(C)(C)C 1027352 342943269 /nfs/dbraw/zinc/94/32/69/342943269.db2.gz MGDLQTNULNSEHV-GFCCVEGCSA-N 0 0 189.302 3.094 50 0 AGAARN C[C@H]1CC(C)(C)Nc2c(O)cccc21 1075997 342943276 /nfs/dbraw/zinc/94/32/76/342943276.db2.gz HMBHFDWNPXCSFW-QMMMGPOBSA-N 0 0 191.274 3.090 50 0 in-vitro AGAARN Cc1ccc2nc(C)cc(C)c2c1 1038929 342943286 /nfs/dbraw/zinc/94/32/86/342943286.db2.gz ZXGXGZGKWSUMJK-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 in-vitro AGAARN Cc1ccc2cc(F)ccc2c1 1043248 342943291 /nfs/dbraw/zinc/94/32/91/342943291.db2.gz IKKGPHTUCGWMPE-UHFFFAOYSA-N 0 0 160.191 3.287 50 0 in-vitro AGAARN C[C@H]1CC(C)(C)Nc2ccc(O)cc21 1076000 342943298 /nfs/dbraw/zinc/94/32/98/342943298.db2.gz WYUZAQKIFRPZED-QMMMGPOBSA-N 0 0 191.274 3.090 50 0 in-vitro AGAARN Cc1ccc2[nH]c3c(c2c1)CCCC3 1043220 342943316 /nfs/dbraw/zinc/94/33/16/342943316.db2.gz BMBRPEXJJPILQP-UHFFFAOYSA-N 0 0 185.270 3.355 50 0 AGAARN Cc1cc(C)c(Br)c(C)c1 1081252 342943500 /nfs/dbraw/zinc/94/35/00/342943500.db2.gz RRTLQRYOJOSPEA-UHFFFAOYSA-N 0 0 199.091 3.374 50 0 AGAARN Cc1ccc(-c2ccc(O)cc2)cc1 1236437 342943506 /nfs/dbraw/zinc/94/35/06/342943506.db2.gz DDZACMDGXVXOOH-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN Nc1ccc(/C=C/[C@H]2C=CC=CC2)cc1 1232427 342943525 /nfs/dbraw/zinc/94/35/25/342943525.db2.gz AKYSKUJKWIDLEY-SYTKJHMZSA-N 0 0 197.281 3.414 50 0 AGAARN Cc1cccc(-c2ccc(O)cc2)c1 1236438 342943540 /nfs/dbraw/zinc/94/35/40/342943540.db2.gz DMTSNKPXUWEOBB-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN CCc1[nH]c2ccccc2c1C 1226820 342943569 /nfs/dbraw/zinc/94/35/69/342943569.db2.gz MCTKUHAXKKOMSW-UHFFFAOYSA-N 0 0 159.232 3.039 50 0 AGAARN Nc1ccc(/C=C/[C@@H]2C=CC=CC2)cc1 1232425 342943571 /nfs/dbraw/zinc/94/35/71/342943571.db2.gz AKYSKUJKWIDLEY-NNNHXZLVSA-N 0 0 197.281 3.414 50 0 AGAARN Cc1ccccc1[C@H](O)c1ccccc1 1232430 342943602 /nfs/dbraw/zinc/94/36/02/342943602.db2.gz MXHXXJOHFRHBFB-CQSZACIVSA-N 0 0 198.265 3.077 50 0 in-vitro AGAARN Cc1ccccc1[C@@H](O)c1ccccc1 1232431 342943603 /nfs/dbraw/zinc/94/36/03/342943603.db2.gz MXHXXJOHFRHBFB-AWEZNQCLSA-N 0 0 198.265 3.077 50 0 in-vitro AGAARN Cc1cc(Cc2ccccc2)c(C)cn1 1235057 342943644 /nfs/dbraw/zinc/94/36/44/342943644.db2.gz QVWNSYCJECMLGA-UHFFFAOYSA-N 0 0 197.281 3.289 50 0 AGAARN Cc1csc2ccccc12 1081482 342943673 /nfs/dbraw/zinc/94/36/73/342943673.db2.gz SEBRPHZZSLCDRQ-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 in-vitro AGAARN Cc1cccc(-c2cccc(CO)c2)c1 1259657 342943937 /nfs/dbraw/zinc/94/39/37/342943937.db2.gz MBKQKCTWSSMQGW-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1ccc(-c2cccc(C=O)c2)cc1 1257046 342943939 /nfs/dbraw/zinc/94/39/39/342943939.db2.gz VEEXIHQTCQUWED-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 AGAARN Cc1ccccc1-c1ccccc1CO 1257116 342943953 /nfs/dbraw/zinc/94/39/53/342943953.db2.gz AOMHBKWJLSGNIZ-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1cccc2c1N[C@@H](C)C[C@H]2C 1293500 342943961 /nfs/dbraw/zinc/94/39/61/342943961.db2.gz WHMVYUBNTUXFMP-ZJUUUORDSA-N 0 0 175.275 3.303 50 0 AGAARN Cc1ccc(-c2ccc(C=O)cc2)cc1 1257409 342943975 /nfs/dbraw/zinc/94/39/75/342943975.db2.gz BCINBWXQYBLSKO-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1ccccc1-c1cccc(C=O)c1 1256703 342944015 /nfs/dbraw/zinc/94/40/15/342944015.db2.gz WVNBJBQNNBVFGV-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1cccc2c1N[C@H](C)C[C@H]2C 1293502 342944042 /nfs/dbraw/zinc/94/40/42/342944042.db2.gz WHMVYUBNTUXFMP-NXEZZACHSA-N 0 0 175.275 3.303 50 0 AGAARN Cc1cccc(-c2ccccc2C=O)c1 1257397 342944044 /nfs/dbraw/zinc/94/40/44/342944044.db2.gz OTYFSYHNGKILGT-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1ccc(-c2cccc(CO)c2)cc1 1258069 342944066 /nfs/dbraw/zinc/94/40/66/342944066.db2.gz UPANSIDQWGNVBX-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1ccccc1-c1ccc(CO)cc1 1257428 342944110 /nfs/dbraw/zinc/94/41/10/342944110.db2.gz KNPCHSOAWDGHNI-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 AGAARN Cc1cccc2c1N[C@@H](C)C[C@@H]2C 1293501 342944158 /nfs/dbraw/zinc/94/41/58/342944158.db2.gz WHMVYUBNTUXFMP-UWVGGRQHSA-N 0 0 175.275 3.303 50 0 AGAARN Cc1ccc(-c2ccccc2CO)cc1 1256861 342944188 /nfs/dbraw/zinc/94/41/88/342944188.db2.gz HZKTVZWAAJNVPE-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1ccc(-c2ccc(CO)cc2)cc1 1260160 342944198 /nfs/dbraw/zinc/94/41/98/342944198.db2.gz BNMMMXOMDSTFKQ-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1ccc(-c2ccccc2C=O)cc1 1259590 342944230 /nfs/dbraw/zinc/94/42/30/342944230.db2.gz BNZMLIHMNWLHRL-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN Cc1ccccc1-c1cccc(CO)c1 1257743 342944237 /nfs/dbraw/zinc/94/42/37/342944237.db2.gz CEHQWCFLTWFAOL-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 AGAARN Cc1cccc(-c2cccc(N)c2)c1 1431204 342945216 /nfs/dbraw/zinc/94/52/16/342945216.db2.gz IGBRHNWAPXUJRL-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1ccccc1-c1ccc(N)cc1 1438469 342945267 /nfs/dbraw/zinc/94/52/67/342945267.db2.gz QBYQOTZDHUGJAZ-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1ccccc1-c1cccc(N)c1 1438470 342945268 /nfs/dbraw/zinc/94/52/68/342945268.db2.gz VSKSSQACZWHPED-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1ccc(Nc2cccc(O)c2)cc1 1433178 342945357 /nfs/dbraw/zinc/94/53/57/342945357.db2.gz TWYLNUMRYUFZIN-UHFFFAOYSA-N 0 0 199.253 3.444 50 0 in-vitro AGAARN CCC(=O)c1ccc(OC(C)C)cc1 1456683 342945747 /nfs/dbraw/zinc/94/57/47/342945747.db2.gz UQVJVUWEYMWXOL-UHFFFAOYSA-N 0 0 192.258 3.067 50 0 in-vitro AGAARN Oc1ccc(C2CCCCC2)cc1 1474003 342945751 /nfs/dbraw/zinc/94/57/51/342945751.db2.gz OAHMVZYHIJQTQC-UHFFFAOYSA-N 0 0 176.259 3.440 50 0 in-vitro AGAARN CC(C)Sc1nc2ccccc2[nH]1 1467997 342945755 /nfs/dbraw/zinc/94/57/55/342945755.db2.gz LTAKQCSXVMTUGQ-UHFFFAOYSA-N 0 0 192.287 3.063 50 0 in-vitro AGAARN Cc1c(Cl)cccc1-n1cccc1 1519678 342946119 /nfs/dbraw/zinc/94/61/19/342946119.db2.gz IHXLWGQRCWAVFT-UHFFFAOYSA-N 0 0 191.661 3.439 50 0 in-vitro AGAARN CCc1ccc(-n2cccc2)cc1 1519692 342946147 /nfs/dbraw/zinc/94/61/47/342946147.db2.gz HRTKQDKQUCWRGT-UHFFFAOYSA-N 0 0 171.243 3.040 50 0 in-vitro AGAARN Cc1ccc(-n2cccc2)cc1C 1519675 342946154 /nfs/dbraw/zinc/94/61/54/342946154.db2.gz VCLKRNGEWADHGI-UHFFFAOYSA-N 0 0 171.243 3.094 50 0 AGAARN c1cc(C2CCCCC2)ccn1 1506995 342946164 /nfs/dbraw/zinc/94/61/64/342946164.db2.gz NUEPSEIJKVLLEJ-UHFFFAOYSA-N 0 0 161.248 3.129 50 0 in-vitro AGAARN CNc1ccc(C=C2C=CC=C2)cc1 1556099 342947082 /nfs/dbraw/zinc/94/70/82/342947082.db2.gz DUTYFFLEPMIKDH-UHFFFAOYSA-N 0 0 183.254 3.238 50 0 AGAARN Cc1cc2ccccc2s1 1561920 342947264 /nfs/dbraw/zinc/94/72/64/342947264.db2.gz BLZKSRBAQDZAIX-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 in-vitro AGAARN Cc1cc(C)c(C)c(C)c1C 1577075 342948406 /nfs/dbraw/zinc/94/84/06/342948406.db2.gz BEZDDPMMPIDMGJ-UHFFFAOYSA-N 0 0 148.249 3.229 50 0 in-vitro AGAARN CCCCOCCc1ccccc1 1577236 342948412 /nfs/dbraw/zinc/94/84/12/342948412.db2.gz KLJOZKBZXLRMLU-UHFFFAOYSA-N 0 0 178.275 3.046 50 0 AGAARN Cc1cc(C)cc(C(C)C)c1 1575605 342948436 /nfs/dbraw/zinc/94/84/36/342948436.db2.gz RMKJTYPFCFNTGQ-UHFFFAOYSA-N 0 0 148.249 3.427 50 0 in-vitro AGAARN CCC(=O)c1ccc2ccccc2c1 1577331 342948523 /nfs/dbraw/zinc/94/85/23/342948523.db2.gz QLYPHTMKMPIJNG-UHFFFAOYSA-N 0 0 184.238 3.433 50 0 in-vitro AGAARN Cc1[nH]c2c(C)cccc2c1C 1581014 342948854 /nfs/dbraw/zinc/94/88/54/342948854.db2.gz USKKDNORVCJALM-UHFFFAOYSA-N 0 0 159.232 3.093 50 0 in-vitro AGAARN CCC(C)(C)C1CCC(=O)CC1 1577479 342948865 /nfs/dbraw/zinc/94/88/65/342948865.db2.gz DCSKAMGZSIRJAQ-UHFFFAOYSA-N 0 0 168.280 3.182 50 0 AGAARN CC(C)c1nc2cc(Cl)ccc2[nH]1 1580073 342948907 /nfs/dbraw/zinc/94/89/07/342948907.db2.gz GAFJAHXSMPRMJQ-UHFFFAOYSA-N 0 0 194.665 3.340 50 0 AGAARN Cc1cc(Cl)c2ccccc2c1N 1583220 342949324 /nfs/dbraw/zinc/94/93/24/342949324.db2.gz GHWBKWABPGGSQT-UHFFFAOYSA-N 0 0 191.661 3.384 50 0 in-vitro AGAARN Cc1cc(C)c(O)c(C(C)(C)C)c1 1586423 342949469 /nfs/dbraw/zinc/94/94/69/342949469.db2.gz OPLCSTZDXXUYDU-UHFFFAOYSA-N 0 0 178.275 3.307 50 0 AGAARN CCCCc1ccccc1 1586756 342949553 /nfs/dbraw/zinc/94/95/53/342949553.db2.gz OCKPCBLVNKHBMX-UHFFFAOYSA-N 0 0 134.222 3.029 50 0 in-man AGAARN CCCCOc1ccc(C(C)=O)cc1 1586816 342949560 /nfs/dbraw/zinc/94/95/60/342949560.db2.gz YYLCJWIQUFHYMY-UHFFFAOYSA-N 0 0 192.258 3.068 50 0 in-vitro AGAARN Cc1ccc(C)c(Br)c1 1586375 342949611 /nfs/dbraw/zinc/94/96/11/342949611.db2.gz QXISTPDUYKNPLU-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 in-vitro AGAARN CCCC[C@H](CC)C(=O)OCCC 1586504 342949625 /nfs/dbraw/zinc/94/96/25/342949625.db2.gz IHIQOKFJGANDOX-JTQLQIEISA-N 0 0 186.295 3.156 50 0 AGAARN CCCCCC(=O)c1ccccc1 1586774 342949660 /nfs/dbraw/zinc/94/96/60/342949660.db2.gz MAHPVQDVMLWUAG-UHFFFAOYSA-N 0 0 176.259 3.450 50 0 AGAARN CCCCCC(=O)c1ccc(O)cc1 1594900 342949982 /nfs/dbraw/zinc/94/99/82/342949982.db2.gz YDGNMJZDWLQUTE-UHFFFAOYSA-N 0 0 192.258 3.155 50 0 in-vitro AGAARN CCCC(=O)c1ccc(C)s1 1596519 342950336 /nfs/dbraw/zinc/95/03/36/342950336.db2.gz GDOVKRSCOWPYAI-UHFFFAOYSA-N 0 0 168.261 3.039 50 0 in-vitro AGAARN S=C1N=C(c2ccccc2)CS1 1596410 342950509 /nfs/dbraw/zinc/95/05/09/342950509.db2.gz CYCKHTAVNBPQDB-UHFFFAOYSA-N 0 0 193.296 3.099 50 0 in-vivo AGAARN CCC(=O)c1cccc2ccccc12 1599560 342950892 /nfs/dbraw/zinc/95/08/92/342950892.db2.gz QFLRYLKUSFJFTK-UHFFFAOYSA-N 0 0 184.238 3.433 50 0 in-vitro AGAARN CCc1cc(CC)cc(CC)c1 1599298 342950897 /nfs/dbraw/zinc/95/08/97/342950897.db2.gz WJYMPXJVHNDZHD-UHFFFAOYSA-N 0 0 162.276 3.374 50 0 AGAARN Cc1cccc([C@@H]2CCCC[C@H]2O)c1 1600497 342951092 /nfs/dbraw/zinc/95/10/92/342951092.db2.gz PZCGHHIUHVDILA-QWHCGFSZSA-N 0 0 190.286 3.014 50 0 AGAARN Oc1ccc(C2CCCC2)cc1 1600127 342951216 /nfs/dbraw/zinc/95/12/16/342951216.db2.gz SNBKPVVDUBFDEJ-UHFFFAOYSA-N 0 0 162.232 3.050 50 0 in-vitro AGAARN C[C@@]1(c2ccccc2)CCCCC1=O 1602335 342951220 /nfs/dbraw/zinc/95/12/20/342951220.db2.gz NKJLGNHULJVJGL-ZDUSSCGKSA-N 0 0 188.270 3.087 50 0 in-vitro AGAARN Cc1ccccc1C(C)(C)C 1602835 342951281 /nfs/dbraw/zinc/95/12/81/342951281.db2.gz AXHVNJGQOJFMHT-UHFFFAOYSA-N 0 0 148.249 3.293 50 0 in-vitro AGAARN CC(C)CC(=O)CCc1ccccc1 1609602 342951980 /nfs/dbraw/zinc/95/19/80/342951980.db2.gz SHOGWIDFQWGDID-UHFFFAOYSA-N 0 0 190.286 3.234 50 0 in-vitro AGAARN CCCCCC(C)C 1615323 342952218 /nfs/dbraw/zinc/95/22/18/342952218.db2.gz JVSWJIKNEAIKJW-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 biogenic,in-vitro AGAARN Cc1ccc(Oc2ccccc2N)cc1 1617604 342952228 /nfs/dbraw/zinc/95/22/28/342952228.db2.gz CBFBLDXMJDSGJZ-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN CCCC[C@@H](C)CC 1615324 342952284 /nfs/dbraw/zinc/95/22/84/342952284.db2.gz LAIUFBWHERIJIH-QMMMGPOBSA-N 0 0 114.232 3.223 50 0 endogenous,in-man AGAARN CC/C=C/CCCC 1615751 342952290 /nfs/dbraw/zinc/95/22/90/342952290.db2.gz YCTDZYMMFQCTEO-FNORWQNLSA-N 0 0 112.216 3.143 50 0 AGAARN Cc1cccnc1-c1ccccc1 1634132 342953339 /nfs/dbraw/zinc/95/33/39/342953339.db2.gz BJATUPPYBZHEIO-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN CC(=O)OC1CCC(C(C)(C)C)CC1 1635537 342953347 /nfs/dbraw/zinc/95/33/47/342953347.db2.gz MBZRJSQZCBXRGK-UHFFFAOYSA-N 0 0 198.306 3.154 50 0 AGAARN Cc1cc(C)c(Br)cc1C 1634214 342953418 /nfs/dbraw/zinc/95/34/18/342953418.db2.gz SCZXFZRJDVZMJI-UHFFFAOYSA-N 0 0 199.091 3.374 50 0 in-vitro AGAARN CC(C)Oc1ccccc1Cl 1634129 342953432 /nfs/dbraw/zinc/95/34/32/342953432.db2.gz JJOKVZBVPCSGJM-UHFFFAOYSA-N 0 0 170.639 3.127 50 0 AGAARN Cc1cc(C)c(F)c(C)c1C 1638505 342953470 /nfs/dbraw/zinc/95/34/70/342953470.db2.gz WGOOHIBXEKJTGZ-UHFFFAOYSA-N 0 0 152.212 3.059 50 0 AGAARN Cc1c(C)c(C)c(C=O)c(C)c1C 1643306 342953675 /nfs/dbraw/zinc/95/36/75/342953675.db2.gz RWOZGGOKRKSHKN-UHFFFAOYSA-N 0 0 176.259 3.041 50 0 in-vitro AGAARN CCCCCCC(=O)c1ccco1 1641354 342953821 /nfs/dbraw/zinc/95/38/21/342953821.db2.gz BTNRWSUWLFMXEL-UHFFFAOYSA-N 0 0 180.247 3.433 50 0 AGAARN CCCCCC(=O)c1ccco1 1641352 342953896 /nfs/dbraw/zinc/95/38/96/342953896.db2.gz YUAYWSBSIJVIBS-UHFFFAOYSA-N 0 0 166.220 3.043 50 0 endogenous,in-man AGAARN CCCCCC[C@H](O)CCC 1641048 342953911 /nfs/dbraw/zinc/95/39/11/342953911.db2.gz DTDMYWXTWWFLGJ-SNVBAGLBSA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN C[C@H](O)c1ccccc1-c1ccccc1 1654197 342954574 /nfs/dbraw/zinc/95/45/74/342954574.db2.gz ZCJANMPFIVCFCY-NSHDSACASA-N 0 0 198.265 3.407 50 0 in-vitro AGAARN CCCCOC(=O)Nc1ccccc1 1655942 342954841 /nfs/dbraw/zinc/95/48/41/342954841.db2.gz ZTIMKJROOYMUMU-UHFFFAOYSA-N 0 0 193.246 3.035 50 0 AGAARN ClC1(Cl)C[C@@H]1c1ccccc1 1666527 342955550 /nfs/dbraw/zinc/95/55/50/342955550.db2.gz WLWFQGXZIDYWQF-MRVPVSSYSA-N 0 0 187.069 3.348 50 0 in-vitro AGAARN Cc1ccc2ccccc2c1 1666853 342955560 /nfs/dbraw/zinc/95/55/60/342955560.db2.gz QIMMUPPBPVKWKM-UHFFFAOYSA-N 0 0 142.201 3.148 50 0 in-vitro AGAARN Cc1ccc2cc(C)ccc2c1 1669605 342955940 /nfs/dbraw/zinc/95/59/40/342955940.db2.gz YGYNBBAUIYTWBF-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-man AGAARN Cc1ccc2ccc(C)cc2c1 1669604 342956035 /nfs/dbraw/zinc/95/60/35/342956035.db2.gz LRQYSMQNJLZKPS-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN CCC(C)(C)c1ccccc1 1672956 342956731 /nfs/dbraw/zinc/95/67/31/342956731.db2.gz QHTJSSMHBLGUHV-UHFFFAOYSA-N 0 0 148.249 3.374 50 0 in-vitro AGAARN CCCCCC1CCC(O)CC1 1673952 342956760 /nfs/dbraw/zinc/95/67/60/342956760.db2.gz VHWGPISIUNUREA-UHFFFAOYSA-N 0 0 170.296 3.118 50 0 in-vitro AGAARN CCCCCCc1cccnc1 1675443 342957172 /nfs/dbraw/zinc/95/71/72/342957172.db2.gz LWEQIZSFZFUWIE-UHFFFAOYSA-N 0 0 163.264 3.204 50 0 endogenous,in-man AGAARN CCCC1CCCCC1 1677093 342957291 /nfs/dbraw/zinc/95/72/91/342957291.db2.gz DEDZSLCZHWTGOR-UHFFFAOYSA-N 0 0 126.243 3.367 50 0 biogenic,in-vitro AGAARN CCCCC[C@](C)(O)CCC 1680238 342957512 /nfs/dbraw/zinc/95/75/12/342957512.db2.gz GDCOAKPWVJCNGI-SNVBAGLBSA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN Cc1ccc(C(=O)c2ccccc2)cc1 1680440 342957595 /nfs/dbraw/zinc/95/75/95/342957595.db2.gz WXPWZZHELZEVPO-UHFFFAOYSA-N 0 0 196.249 3.226 50 0 in-vitro AGAARN CCCCC=C(C)C 1680035 342957653 /nfs/dbraw/zinc/95/76/53/342957653.db2.gz WEPNJTDVIIKRIK-UHFFFAOYSA-N 0 0 112.216 3.143 50 0 AGAARN CCC(C)(C)c1ccc(OC)cc1 1683481 342958001 /nfs/dbraw/zinc/95/80/01/342958001.db2.gz BBKHJZSTQDGANW-UHFFFAOYSA-N 0 0 178.275 3.383 50 0 AGAARN CCCN(CCC)c1ccccc1 1687132 342958439 /nfs/dbraw/zinc/95/84/39/342958439.db2.gz MMFBQHXDINNBMW-UHFFFAOYSA-N 0 0 177.291 3.313 50 0 AGAARN CCCCCC(=O)OC1CCCCC1 1684883 342958480 /nfs/dbraw/zinc/95/84/80/342958480.db2.gz DTNOERNOMHQUCN-UHFFFAOYSA-N 0 0 198.306 3.443 50 0 AGAARN Cc1cc(C)c(Cl)cc1C 1689971 342958617 /nfs/dbraw/zinc/95/86/17/342958617.db2.gz LJQDRBHJSRPHEP-UHFFFAOYSA-N 0 0 154.640 3.265 50 0 AGAARN Cc1ccc2ccccc2c1C 1689808 342958681 /nfs/dbraw/zinc/95/86/81/342958681.db2.gz QNLZIZAQLLYXTC-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN Cc1cccc2c(C)cccc12 1689598 342958752 /nfs/dbraw/zinc/95/87/52/342958752.db2.gz SDDBCEWUYXVGCQ-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN Cc1ccc(O)c(Cc2ccccc2)c1 1689954 342958755 /nfs/dbraw/zinc/95/87/55/342958755.db2.gz WGIJGSLQJSMKAH-UHFFFAOYSA-N 0 0 198.265 3.291 50 0 AGAARN CCCCOC(C)(C)OCCCC 1688906 342958772 /nfs/dbraw/zinc/95/87/72/342958772.db2.gz CXBFTMAIVDLZLG-UHFFFAOYSA-N 0 0 188.311 3.356 50 0 AGAARN CCc1ccc2ccccc2c1 1689599 342958839 /nfs/dbraw/zinc/95/88/39/342958839.db2.gz RJTJVVYSTUQWNI-UHFFFAOYSA-N 0 0 156.228 3.402 50 0 in-vitro AGAARN CCc1cccc2ccccc12 1689600 342958878 /nfs/dbraw/zinc/95/88/78/342958878.db2.gz ZMXIYERNXPIYFR-UHFFFAOYSA-N 0 0 156.228 3.402 50 0 in-vitro AGAARN Cc1cc(O)c(Cl)cc1Cl 1690426 342958921 /nfs/dbraw/zinc/95/89/21/342958921.db2.gz NDCNJVOXMCCKBP-UHFFFAOYSA-N 0 0 177.030 3.007 50 0 AGAARN CCC(CC)C[C@H]1CCCC[C@@H]1O 1690310 342958958 /nfs/dbraw/zinc/95/89/58/342958958.db2.gz DNPIKQAQDBSXHV-NEPJUHHUSA-N 0 0 184.323 3.364 50 0 in-vitro AGAARN Cc1ccc(C)c2ccccc12 1690839 342958991 /nfs/dbraw/zinc/95/89/91/342958991.db2.gz APQSQLNWAIULLK-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN CCc1ccc(Br)cc1 1690019 342959039 /nfs/dbraw/zinc/95/90/39/342959039.db2.gz URFPRAHGGBYNPW-UHFFFAOYSA-N 0 0 185.064 3.012 50 0 in-vitro AGAARN CCC(CC)C[C@@H]1CCCC[C@H]1O 1690309 342959071 /nfs/dbraw/zinc/95/90/71/342959071.db2.gz DNPIKQAQDBSXHV-NWDGAFQWSA-N 0 0 184.323 3.364 50 0 in-vitro AGAARN CCC(CC)C[C@@H]1CCCC[C@@H]1O 1690311 342959151 /nfs/dbraw/zinc/95/91/51/342959151.db2.gz DNPIKQAQDBSXHV-RYUDHWBXSA-N 0 0 184.323 3.364 50 0 in-vitro AGAARN Cc1ccc(C2(O)CCCCC2)cc1 1693732 342959257 /nfs/dbraw/zinc/95/92/57/342959257.db2.gz OBMCONSUAQQHNK-UHFFFAOYSA-N 0 0 190.286 3.147 50 0 in-vitro AGAARN Cc1cccc(C2(O)CCCCC2)c1 1693731 342959287 /nfs/dbraw/zinc/95/92/87/342959287.db2.gz BUMLNDUUDOQELU-UHFFFAOYSA-N 0 0 190.286 3.147 50 0 AGAARN Cc1cc(C)c2ccccc2c1 1694147 342959643 /nfs/dbraw/zinc/95/96/43/342959643.db2.gz QHJMFSMPSZREIF-UHFFFAOYSA-N 0 0 156.228 3.457 50 0 in-vitro AGAARN C[C@H]1CCCC(C)(C)C1 1699429 342960188 /nfs/dbraw/zinc/96/01/88/342960188.db2.gz PYOLJOJPIPCRDP-QMMMGPOBSA-N 0 0 126.243 3.223 50 0 AGAARN CCC(C)(CC)CC 1699421 342960199 /nfs/dbraw/zinc/96/01/99/342960199.db2.gz GIEZWIDCIFCQPS-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 in-vitro AGAARN CC[C@H](C)CC(C)C 1699552 342960415 /nfs/dbraw/zinc/96/04/15/342960415.db2.gz HDGQICNBXPAKLR-QMMMGPOBSA-N 0 0 114.232 3.079 50 0 in-vitro AGAARN CCCC(C)(C)CC 1699558 342960421 /nfs/dbraw/zinc/96/04/21/342960421.db2.gz KUMXLFIBWFCMOJ-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 endogenous,in-man AGAARN CCCCCc1ccccc1 1699444 342960441 /nfs/dbraw/zinc/96/04/41/342960441.db2.gz PWATWSYOIIXYMA-UHFFFAOYSA-N 0 0 148.249 3.419 50 0 biogenic,in-man AGAARN CCCCC(C)(C)C 1702380 342960578 /nfs/dbraw/zinc/96/05/78/342960578.db2.gz FLTJDUOFAQWHDF-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 in-vitro AGAARN CC(C)[C@H](C)c1ccccc1 1704010 342960629 /nfs/dbraw/zinc/96/06/29/342960629.db2.gz NQRMTOKLHZNAQH-JTQLQIEISA-N 0 0 148.249 3.446 50 0 in-vitro AGAARN Cc1ccc(C)c(Br)c1C 1702411 342960643 /nfs/dbraw/zinc/96/06/43/342960643.db2.gz RPEKBTJJOCWRNP-UHFFFAOYSA-N 0 0 199.091 3.374 50 0 AGAARN Cc1cc2ccc(Cl)cc2[nH]1 1705020 342960742 /nfs/dbraw/zinc/96/07/42/342960742.db2.gz NNJZGKJLPCDYQB-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 AGAARN Cc1cccc(Br)c1C 1707943 342961032 /nfs/dbraw/zinc/96/10/32/342961032.db2.gz WLPXNBYWDDYJTN-UHFFFAOYSA-N 0 0 185.064 3.066 50 0 in-vitro AGAARN CCCC[C@H](CC)CC[C@H](C)O 1711258 342961282 /nfs/dbraw/zinc/96/12/82/342961282.db2.gz WYXKGYXADPUOOM-QWRGUYRKSA-N 0 0 172.312 3.364 50 0 in-vitro AGAARN CCCC[C@H](CC)CC[C@@H](C)O 1711256 342961395 /nfs/dbraw/zinc/96/13/95/342961395.db2.gz WYXKGYXADPUOOM-MNOVXSKESA-N 0 0 172.312 3.364 50 0 in-vitro AGAARN Cc1nc(Cl)cc(Cl)c1C 1716280 342961812 /nfs/dbraw/zinc/96/18/12/342961812.db2.gz UKBCCVZZQCQJRX-UHFFFAOYSA-N 0 0 176.046 3.005 50 0 AGAARN Cc1ccc(CC(F)(F)F)cc1 1726690 342962668 /nfs/dbraw/zinc/96/26/68/342962668.db2.gz DSJJCEACYWFWAH-UHFFFAOYSA-N 0 0 174.165 3.100 50 0 AGAARN Cc1cnc2ccccc2c1Cl 1736863 342963541 /nfs/dbraw/zinc/96/35/41/342963541.db2.gz PQBLNZUMJQLZAC-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1cccc(C(=O)c2ccccc2)c1 1845874 342964741 /nfs/dbraw/zinc/96/47/41/342964741.db2.gz URBLVRAVOIVZFJ-UHFFFAOYSA-N 0 0 196.249 3.226 50 0 in-vitro AGAARN CCCCCCC(OCC)OCC 1845823 342964970 /nfs/dbraw/zinc/96/49/70/342964970.db2.gz UGOCNHASEZIJFQ-UHFFFAOYSA-N 0 0 188.311 3.356 50 0 AGAARN CCCCCNc1ccccc1 1841113 342964971 /nfs/dbraw/zinc/96/49/71/342964971.db2.gz UMNSMBWAESLVOC-UHFFFAOYSA-N 0 0 163.264 3.289 50 0 in-vitro AGAARN CCCC[C@@H]1OC(=O)c2ccccc21 1850826 342965193 /nfs/dbraw/zinc/96/51/93/342965193.db2.gz HJXMNVQARNZTEE-NSHDSACASA-N 0 0 190.242 3.088 50 0 endogenous,investigational AGAARN CC/C=C/CCOC(=O)CCCCC 1850561 342965217 /nfs/dbraw/zinc/96/52/17/342965217.db2.gz RGACQXBDYBCJCY-FNORWQNLSA-N 0 0 198.306 3.466 50 0 AGAARN CC(C)N(c1ccccc1)C(C)C 1850842 342965261 /nfs/dbraw/zinc/96/52/61/342965261.db2.gz OVSARSKQWCLSJT-UHFFFAOYSA-N 0 0 177.291 3.310 50 0 AGAARN CCCCCc1ccco1 1997926 342965910 /nfs/dbraw/zinc/96/59/10/342965910.db2.gz YVBAUDVGOFCUSG-UHFFFAOYSA-N 0 0 138.210 3.012 50 0 endogenous,in-man AGAARN CCCCCCOc1cccc(N)c1 2025168 342967053 /nfs/dbraw/zinc/96/70/53/342967053.db2.gz NFUUFPNUOVKOIG-UHFFFAOYSA-N 0 0 193.290 3.228 50 0 in-vitro AGAARN Cc1cc(-c2ccccc2)ccc1N 2032110 342967545 /nfs/dbraw/zinc/96/75/45/342967545.db2.gz WAFBISYQIGCOQU-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN CCCCCc1ccc(C=O)cc1 2029775 342967578 /nfs/dbraw/zinc/96/75/78/342967578.db2.gz NQVZPRUSNWNSQH-UHFFFAOYSA-N 0 0 176.259 3.232 50 0 AGAARN CC[C@@H]1CCCC[C@@H]1C 2034448 342967784 /nfs/dbraw/zinc/96/77/84/342967784.db2.gz XARGIVYWQPXRTC-DTWKUNHWSA-N 0 0 126.243 3.223 50 0 AGAARN CC[C@@H]1CCCC[C@H]1C 2034445 342967789 /nfs/dbraw/zinc/96/77/89/342967789.db2.gz XARGIVYWQPXRTC-RKDXNWHRSA-N 0 0 126.243 3.223 50 0 AGAARN CC[C@@H]1CCC[C@H](C)C1 2034455 342967790 /nfs/dbraw/zinc/96/77/90/342967790.db2.gz UDDVMPHNQKRNNS-DTWKUNHWSA-N 0 0 126.243 3.223 50 0 in-vitro AGAARN CC[C@H]1CCCC[C@H]1C 2034443 342967810 /nfs/dbraw/zinc/96/78/10/342967810.db2.gz XARGIVYWQPXRTC-BDAKNGLRSA-N 0 0 126.243 3.223 50 0 AGAARN CCCC[C@H](C)CC 2034630 342967824 /nfs/dbraw/zinc/96/78/24/342967824.db2.gz LAIUFBWHERIJIH-MRVPVSSYSA-N 0 0 114.232 3.223 50 0 endogenous,in-man AGAARN CC[C@H]1CCC[C@H](C)C1 2034454 342967848 /nfs/dbraw/zinc/96/78/48/342967848.db2.gz UDDVMPHNQKRNNS-IUCAKERBSA-N 0 0 126.243 3.223 50 0 in-vitro AGAARN CCCC[C@H](C)C(C)C 2034524 342967852 /nfs/dbraw/zinc/96/78/52/342967852.db2.gz WBRFDUJXCLCKPX-VIFPVBQESA-N 0 0 128.259 3.469 50 0 biogenic,in-vitro AGAARN CCCC[C@](CC)(CO)CCC 2035847 342967864 /nfs/dbraw/zinc/96/78/64/342967864.db2.gz GPMZMENGTUFHPF-LLVKDONJSA-N 0 0 172.312 3.365 50 0 in-vitro AGAARN CC(C)c1ccc(Cl)cc1 2035997 342967901 /nfs/dbraw/zinc/96/79/01/342967901.db2.gz FHBSIIZALGOVLM-UHFFFAOYSA-N 0 0 154.640 3.463 50 0 AGAARN CC1[C@@H](C)CCC[C@@H]1C 2034550 342967902 /nfs/dbraw/zinc/96/79/02/342967902.db2.gz DQTVJLHNWPRPPH-YUMQZZPRSA-N 0 0 126.243 3.079 50 0 AGAARN CC1CCC(C)(C)CC1 2034554 342967908 /nfs/dbraw/zinc/96/79/08/342967908.db2.gz UIWORXHEVNIOJG-UHFFFAOYSA-N 0 0 126.243 3.223 50 0 AGAARN CC[C@@H]1CCC[C@@H](C)C1 2034451 342967967 /nfs/dbraw/zinc/96/79/67/342967967.db2.gz UDDVMPHNQKRNNS-RKDXNWHRSA-N 0 0 126.243 3.223 50 0 in-vitro AGAARN CC[C@H]1CCCC[C@@H]1C 2034447 342967990 /nfs/dbraw/zinc/96/79/90/342967990.db2.gz XARGIVYWQPXRTC-IUCAKERBSA-N 0 0 126.243 3.223 50 0 AGAARN CCCC[C@@H](C)C(C)C 2034522 342967997 /nfs/dbraw/zinc/96/79/97/342967997.db2.gz WBRFDUJXCLCKPX-SECBINFHSA-N 0 0 128.259 3.469 50 0 in-vitro AGAARN CCCCCc1cccs1 2037537 342968181 /nfs/dbraw/zinc/96/81/81/342968181.db2.gz NOYVOSGVFSEKPR-UHFFFAOYSA-N 0 0 154.278 3.481 50 0 endogenous,in-man AGAARN CCc1ccc(C(C)C)cc1 2038007 342968403 /nfs/dbraw/zinc/96/84/03/342968403.db2.gz GUUDUUDWUWUTPD-UHFFFAOYSA-N 0 0 148.249 3.372 50 0 AGAARN CCc1ccc(CC)c(CC)c1 2040253 342968617 /nfs/dbraw/zinc/96/86/17/342968617.db2.gz WNLWIOJSURYFIB-UHFFFAOYSA-N 0 0 162.276 3.374 50 0 AGAARN CCCCCOc1ccccc1 2038953 342968625 /nfs/dbraw/zinc/96/86/25/342968625.db2.gz HPUOAJPGWQQRNT-UHFFFAOYSA-N 0 0 164.248 3.256 50 0 AGAARN CCCCCC[C@@H](O)CCC 2038947 342968636 /nfs/dbraw/zinc/96/86/36/342968636.db2.gz DTDMYWXTWWFLGJ-JTQLQIEISA-N 0 0 158.285 3.118 50 0 in-vitro AGAARN CCC(=O)[C@@H](CC)c1ccc(C)cc1 2043721 342969121 /nfs/dbraw/zinc/96/91/21/342969121.db2.gz BFKWOJUMLYZWEE-LBPRGKRZSA-N 0 0 190.286 3.468 50 0 AGAARN CCc1ccc(O)c(C(C)(C)C)c1 2041170 342969126 /nfs/dbraw/zinc/96/91/26/342969126.db2.gz LZHCVNIARUXHAL-UHFFFAOYSA-N 0 0 178.275 3.252 50 0 AGAARN CCC(=O)[C@@H](CC)c1ccccc1 2043722 342969270 /nfs/dbraw/zinc/96/92/70/342969270.db2.gz QYLKEKKESJKLTD-NSHDSACASA-N 0 0 176.259 3.159 50 0 AGAARN C[C@H](O)c1ccc(-c2ccccc2)cc1 2044378 342969368 /nfs/dbraw/zinc/96/93/68/342969368.db2.gz GOISDOCZKZYADO-NSHDSACASA-N 0 0 198.265 3.407 50 0 in-vitro AGAARN CCCC[C@H](C(C)=O)C(C)C 2044002 342969401 /nfs/dbraw/zinc/96/94/01/342969401.db2.gz LGWFXZVSAAZOQC-JTQLQIEISA-N 0 0 156.269 3.038 50 0 in-vitro AGAARN CCCCC(=O)Nc1cccc(C)c1 2057618 342969543 /nfs/dbraw/zinc/96/95/43/342969543.db2.gz RTVXANSLXIIIKG-UHFFFAOYSA-N 0 0 191.274 3.124 50 0 AGAARN CCCCS[C@@H](C)CC 2166613 342970455 /nfs/dbraw/zinc/97/04/55/342970455.db2.gz JEJBXIHZMUVILV-QMMMGPOBSA-N 0 0 146.299 3.318 50 0 AGAARN CCCCC[C@](C)(O)CC(C)C 2164098 342969922 /nfs/dbraw/zinc/96/99/22/342969922.db2.gz ZCYIZHWZWCLYQE-NSHDSACASA-N 0 0 172.312 3.364 50 0 endogenous,in-man AGAARN CCC(=O)c1ccc(CC(C)C)cc1 2144727 342969928 /nfs/dbraw/zinc/96/99/28/342969928.db2.gz GPZIKPBHFMNTOH-UHFFFAOYSA-N 0 0 190.286 3.478 50 0 in-vitro AGAARN CCCCC[C@@](C)(O)CC(C)C 2164100 342969962 /nfs/dbraw/zinc/96/99/62/342969962.db2.gz ZCYIZHWZWCLYQE-LLVKDONJSA-N 0 0 172.312 3.364 50 0 endogenous,in-man AGAARN Cc1ccc(Cc2ccccc2O)cc1 2163564 342970089 /nfs/dbraw/zinc/97/00/89/342970089.db2.gz TVGZELAGISCEBS-UHFFFAOYSA-N 0 0 198.265 3.291 50 0 AGAARN CCCCOc1ccccc1C 2160429 342970122 /nfs/dbraw/zinc/97/01/22/342970122.db2.gz JRMXMUCILWKNNW-UHFFFAOYSA-N 0 0 164.248 3.174 50 0 AGAARN CCC(C)(C)C(=O)c1ccccc1 2145673 342970164 /nfs/dbraw/zinc/97/01/64/342970164.db2.gz MVDVPOYBSSFMQI-UHFFFAOYSA-N 0 0 176.259 3.306 50 0 AGAARN CCCC[C@H](O)C1CCCCC1 2168882 342970368 /nfs/dbraw/zinc/97/03/68/342970368.db2.gz PKXSPCMDZCKLCI-NSHDSACASA-N 0 0 170.296 3.118 50 0 in-vitro AGAARN CCc1cccc([C@@H](C)CC)c1N 2165082 342970437 /nfs/dbraw/zinc/97/04/37/342970437.db2.gz ZZWRNKKMYDEAIK-VIFPVBQESA-N 0 0 177.291 3.345 50 0 AGAARN CCCCCC(=O)[C@@H](C)CC 2167278 342970482 /nfs/dbraw/zinc/97/04/82/342970482.db2.gz SAXOGZBJENMQMR-VIFPVBQESA-N 0 0 156.269 3.182 50 0 in-vitro AGAARN CC1=C(C)CC(C)=C(C)C1 2166989 342970497 /nfs/dbraw/zinc/97/04/97/342970497.db2.gz GACALPFXAWHEBC-UHFFFAOYSA-N 0 0 136.238 3.453 50 0 AGAARN Cc1ccc(C(C)C)c(C)c1N 2166288 342970517 /nfs/dbraw/zinc/97/05/17/342970517.db2.gz GLAQHASROVXNKU-UHFFFAOYSA-N 0 0 163.264 3.009 50 0 AGAARN CC(C)[C@@H](C)c1ccccc1 2169570 342970831 /nfs/dbraw/zinc/97/08/31/342970831.db2.gz NQRMTOKLHZNAQH-SNVBAGLBSA-N 0 0 148.249 3.446 50 0 in-vitro AGAARN CCCCCC(=O)Oc1ccccc1 2171956 342970844 /nfs/dbraw/zinc/97/08/44/342970844.db2.gz SOOXQKVMQBCEGW-UHFFFAOYSA-N 0 0 192.258 3.172 50 0 AGAARN CCCCCC[C@H]1CCCC1=O 2169597 342970875 /nfs/dbraw/zinc/97/08/75/342970875.db2.gz JTHVYOIHZNYRCC-JTQLQIEISA-N 0 0 168.280 3.326 50 0 in-vitro AGAARN CCC1(Cl)CCCCC1 2170637 342970932 /nfs/dbraw/zinc/97/09/32/342970932.db2.gz UHVWECHVTHLPMP-UHFFFAOYSA-N 0 0 146.661 3.338 50 0 AGAARN Cc1cccc(C(C)C)c1N(C)C 2243806 342971158 /nfs/dbraw/zinc/97/11/58/342971158.db2.gz XTYKPEMLMDLYKC-UHFFFAOYSA-N 0 0 177.291 3.184 50 0 in-vitro AGAARN CC[C@H](C)n1c(C)nc2ccccc21 2310003 342971165 /nfs/dbraw/zinc/97/11/65/342971165.db2.gz GGPXWEGJLMZHEK-VIFPVBQESA-N 0 0 188.274 3.316 50 0 AGAARN CCCCCn1cnc2ccccc21 2268028 342971174 /nfs/dbraw/zinc/97/11/74/342971174.db2.gz LCTJVCKLBZGNTC-UHFFFAOYSA-N 0 0 188.274 3.227 50 0 AGAARN CC[C@@H](C)n1c(C)nc2ccccc21 2310002 342971214 /nfs/dbraw/zinc/97/12/14/342971214.db2.gz GGPXWEGJLMZHEK-SECBINFHSA-N 0 0 188.274 3.316 50 0 AGAARN CC[C@@H](C)n1cnc2ccccc21 2310330 342971230 /nfs/dbraw/zinc/97/12/30/342971230.db2.gz GZEVRYRWJBIWAV-SECBINFHSA-N 0 0 174.247 3.007 50 0 AGAARN CCC(=O)c1ccc(C2CC2)cc1 2275640 342971356 /nfs/dbraw/zinc/97/13/56/342971356.db2.gz WHBZLGZWRBQYGB-UHFFFAOYSA-N 0 0 174.243 3.157 50 0 AGAARN CCC(=O)CC(C)(C)c1ccccc1 2294896 342971366 /nfs/dbraw/zinc/97/13/66/342971366.db2.gz VEZKFOIEZCNFBT-UHFFFAOYSA-N 0 0 190.286 3.333 50 0 AGAARN CC[C@H](C)n1cnc2ccccc21 2310331 342971527 /nfs/dbraw/zinc/97/15/27/342971527.db2.gz GZEVRYRWJBIWAV-VIFPVBQESA-N 0 0 174.247 3.007 50 0 AGAARN CCCC[C@@H]1Cc2ccccc2C1=O 2387233 342971936 /nfs/dbraw/zinc/97/19/36/342971936.db2.gz AWYXNIWXOXKRDQ-LLVKDONJSA-N 0 0 188.270 3.232 50 0 AGAARN CC(C)c1ccc2nc(N)sc2c1 2455733 342972413 /nfs/dbraw/zinc/97/24/13/342972413.db2.gz JKQDAIVDZXQKCT-UHFFFAOYSA-N 0 0 192.287 3.002 50 0 AGAARN CCCCSC(=O)c1ccccc1 2389872 342972256 /nfs/dbraw/zinc/97/22/56/342972256.db2.gz KXXZPIFZTPWOJJ-UHFFFAOYSA-N 0 0 194.299 3.360 50 0 in-vitro AGAARN Cc1cccc2sc(Cl)nc12 2455686 342972393 /nfs/dbraw/zinc/97/23/93/342972393.db2.gz NYNLRPVNVRAELQ-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN Cc1c(CO)cccc1-c1ccccc1 2504665 342972664 /nfs/dbraw/zinc/97/26/64/342972664.db2.gz BGTLHJPGBIVQLJ-UHFFFAOYSA-N 0 0 198.265 3.154 50 0 in-vitro AGAARN Cc1ccc(-c2cccc(C=O)c2)o1 2505855 342972706 /nfs/dbraw/zinc/97/27/06/342972706.db2.gz GYXOZCFCYNADKN-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN CCCCCC[C@@](C)(O)CC 2508046 342972799 /nfs/dbraw/zinc/97/27/99/342972799.db2.gz VZBFPIMCUSPDLS-JTQLQIEISA-N 0 0 158.285 3.118 50 0 AGAARN CC(F)(F)C(Cl)(Cl)Cl 2507468 342972821 /nfs/dbraw/zinc/97/28/21/342972821.db2.gz YXEBARDKWGXGRC-UHFFFAOYSA-N 0 0 183.412 3.012 50 0 AGAARN CCCCC[C@@H](O)[C@H](C)CCC 2508099 342972900 /nfs/dbraw/zinc/97/29/00/342972900.db2.gz IWDFXEWIRIPTIB-GHMZBOCLSA-N 0 0 172.312 3.364 50 0 AGAARN CCCC[C@@H](CC)C[C@H](O)CC 2508083 342972911 /nfs/dbraw/zinc/97/29/11/342972911.db2.gz DWMKGYOHPSYFCS-GHMZBOCLSA-N 0 0 172.312 3.364 50 0 AGAARN CCCCCC[C@H](O)[C@H](C)CC 2508100 342973013 /nfs/dbraw/zinc/97/30/13/342973013.db2.gz SBMFCRFCWMMVQC-MNOVXSKESA-N 0 0 172.312 3.364 50 0 AGAARN Cc1ccc2sccc2c1 2510203 342973254 /nfs/dbraw/zinc/97/32/54/342973254.db2.gz DOHZWDWNQFZIKH-UHFFFAOYSA-N 0 0 148.230 3.210 50 0 in-vitro AGAARN CCCCCCc1ccco1 2510293 342973215 /nfs/dbraw/zinc/97/32/15/342973215.db2.gz XBLCAKKYMZVLPU-UHFFFAOYSA-N 0 0 152.237 3.402 50 0 endogenous,in-man AGAARN CCCCCc1ccsc1 2512479 342973390 /nfs/dbraw/zinc/97/33/90/342973390.db2.gz PIQKSZYJGUXAQF-UHFFFAOYSA-N 0 0 154.278 3.481 50 0 in-vitro AGAARN CCC(C)(C)C(=O)c1cccc(F)c1 2514192 342973642 /nfs/dbraw/zinc/97/36/42/342973642.db2.gz CCHZNRKLSQSJCT-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 AGAARN CC1=C(C)C(C)=C(C)C1 2516994 342973735 /nfs/dbraw/zinc/97/37/35/342973735.db2.gz VNPQQEYMXYCAEZ-UHFFFAOYSA-N 0 0 122.211 3.063 50 0 in-vitro AGAARN Cc1ccc(C)c(C(=O)C2CCC2)c1 2514321 342973764 /nfs/dbraw/zinc/97/37/64/342973764.db2.gz YNFYWQWJVBKDNU-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN Cc1ccc(C(=O)C2CCCC2)cc1 2514348 342973847 /nfs/dbraw/zinc/97/38/47/342973847.db2.gz ATPGKQPKLIKHTF-UHFFFAOYSA-N 0 0 188.270 3.368 50 0 in-vitro AGAARN Cc1cccc(C(=O)C2CCC2)c1C 2514319 342973870 /nfs/dbraw/zinc/97/38/70/342973870.db2.gz KZGKDKPRWOAODJ-UHFFFAOYSA-N 0 0 188.270 3.286 50 0 AGAARN CCC(C)(C)C(=O)c1ccc(F)cc1 2514193 342973875 /nfs/dbraw/zinc/97/38/75/342973875.db2.gz RWPGJNSOUNNSIW-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 AGAARN CCC(C)(C)C(=O)c1ccccc1F 2514204 342973904 /nfs/dbraw/zinc/97/39/04/342973904.db2.gz PWRFZWXSNABNGM-UHFFFAOYSA-N 0 0 194.249 3.445 50 0 AGAARN Cc1cccc(C(=O)C2CCCC2)c1 2514347 342973958 /nfs/dbraw/zinc/97/39/58/342973958.db2.gz PCHUAJXSGOXIRN-UHFFFAOYSA-N 0 0 188.270 3.368 50 0 AGAARN Cc1cccc(C(=O)C(C)(C)C)c1 2514221 342974009 /nfs/dbraw/zinc/97/40/09/342974009.db2.gz FIRWPECOXVVSRF-UHFFFAOYSA-N 0 0 176.259 3.224 50 0 in-vitro AGAARN CCC(=O)c1cc(F)cc(Cl)c1 2527759 342974102 /nfs/dbraw/zinc/97/41/02/342974102.db2.gz ACOVATHOZRDABU-UHFFFAOYSA-N 0 0 186.613 3.072 50 0 AGAARN Cc1ccc(-c2ccccc2C=O)o1 2525670 342974256 /nfs/dbraw/zinc/97/42/56/342974256.db2.gz XBNQFPPQJHCVIB-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN C[C@H]1C[C@H](C)CC(C)(C)C1 2528244 342974679 /nfs/dbraw/zinc/97/46/79/342974679.db2.gz WOJSMJIXPQLESQ-IUCAKERBSA-N 0 0 140.270 3.469 50 0 AGAARN C[C@](F)(Cl)C(Cl)(Cl)Cl 2529925 342974771 /nfs/dbraw/zinc/97/47/71/342974771.db2.gz XHWJTHXIDJSPNF-UWTATZPHSA-N 0 0 199.867 3.281 50 0 in-vitro AGAARN CCc1cccc(Br)c1 2530963 342974940 /nfs/dbraw/zinc/97/49/40/342974940.db2.gz ZRFJYAZQMFCUIX-UHFFFAOYSA-N 0 0 185.064 3.012 50 0 AGAARN C[C@H]1CC[C@H]2C[C@@H]1C2(C)C 2539613 342975386 /nfs/dbraw/zinc/97/53/86/342975386.db2.gz XOKSLPVRUOBDEW-CIUDSAMLSA-N 0 0 138.254 3.079 50 0 in-vitro AGAARN C[C@H]1CC[C@@H]2C[C@H]1C2(C)C 2539612 342975507 /nfs/dbraw/zinc/97/55/07/342975507.db2.gz XOKSLPVRUOBDEW-DJLDLDEBSA-N 0 0 138.254 3.079 50 0 AGAARN CC(C)Oc1ccc(F)cc1Cl 2545240 342975759 /nfs/dbraw/zinc/97/57/59/342975759.db2.gz BCCUKKDNZSHVFV-UHFFFAOYSA-N 0 0 188.629 3.266 50 0 in-vitro AGAARN Cc1cc(F)ccc1C(F)(F)F 2540330 342975768 /nfs/dbraw/zinc/97/57/68/342975768.db2.gz XBUKSKTZQURUDT-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 in-vitro AGAARN Cc1ccc(C(F)(F)F)cc1 2545372 342975885 /nfs/dbraw/zinc/97/58/85/342975885.db2.gz LRLRAYMYEXQKID-UHFFFAOYSA-N 0 0 160.138 3.014 50 0 in-vitro AGAARN Cc1cccc(C(F)(F)F)c1 2556405 342976139 /nfs/dbraw/zinc/97/61/39/342976139.db2.gz VJYXZJGDFJJDGF-UHFFFAOYSA-N 0 0 160.138 3.014 50 0 in-vitro AGAARN CCC(C)(C)c1ccccc1O 2556749 342976205 /nfs/dbraw/zinc/97/62/05/342976205.db2.gz BGRKGHSKCFAPCL-UHFFFAOYSA-N 0 0 164.248 3.080 50 0 AGAARN Cc1cc(Cl)nc2cc(F)ccc12 2559683 342976458 /nfs/dbraw/zinc/97/64/58/342976458.db2.gz CNCKWJPUEAAFAY-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN CC1C2CC3CC(C2)CC1C3 2558883 342976604 /nfs/dbraw/zinc/97/66/04/342976604.db2.gz VMODAALDMAYACB-UHFFFAOYSA-N 0 0 150.265 3.079 50 0 AGAARN Cc1ccc(-c2ccccc2)cc1N 2562432 342976901 /nfs/dbraw/zinc/97/69/01/342976901.db2.gz YLKSTPDTTKOSIL-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1c(F)cc(Cl)cc1Cl 2560296 342976958 /nfs/dbraw/zinc/97/69/58/342976958.db2.gz SBGOYRYAPGPCJO-UHFFFAOYSA-N 0 0 179.021 3.441 50 0 AGAARN Cc1cc(Cl)c2cccc(F)c2n1 2564318 342977165 /nfs/dbraw/zinc/97/71/65/342977165.db2.gz PKLIYBDVJXLAHP-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN CCCCC(=O)[C@H](C)CCC 2564082 342977175 /nfs/dbraw/zinc/97/71/75/342977175.db2.gz CGHJMKONNFWXHO-SECBINFHSA-N 0 0 156.269 3.182 50 0 AGAARN CCC(=O)c1c(C)cc(C)cc1C 2566138 342977268 /nfs/dbraw/zinc/97/72/68/342977268.db2.gz BMMJTVCPHGOCSW-UHFFFAOYSA-N 0 0 176.259 3.205 50 0 in-vitro AGAARN Cc1cccc2c(Cl)ccnc12 2564313 342977322 /nfs/dbraw/zinc/97/73/22/342977322.db2.gz PGDPMZFATHZAIQ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN CCCC[C@@H](CC)C(=O)OCCC 2564091 342977347 /nfs/dbraw/zinc/97/73/47/342977347.db2.gz IHIQOKFJGANDOX-SNVBAGLBSA-N 0 0 186.295 3.156 50 0 AGAARN Cc1cc(Cl)c2cc(F)ccc2n1 2564315 342977377 /nfs/dbraw/zinc/97/73/77/342977377.db2.gz GMMVVJJBQBYMNZ-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN CC/C=C(\C)[C@H](O)CCCCC 2567601 342977643 /nfs/dbraw/zinc/97/76/43/342977643.db2.gz WSTQLNQRVZNEDV-RJCSOLBVSA-N 0 0 170.296 3.284 50 0 AGAARN Cc1ncccc1-c1ccccc1 2568847 342977693 /nfs/dbraw/zinc/97/76/93/342977693.db2.gz YLUZKERNKYNCLG-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN Cc1ccc(C(F)(F)F)cc1C 2571874 342977943 /nfs/dbraw/zinc/97/79/43/342977943.db2.gz XBHTYKIYEUHMIA-UHFFFAOYSA-N 0 0 174.165 3.322 50 0 in-vitro AGAARN Cc1cccc(-c2ccc(N)cc2)c1 2574117 342978015 /nfs/dbraw/zinc/97/80/15/342978015.db2.gz GFBVVPBMYMZYGY-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN CCC(=O)c1cc(C(C)C)ccc1O 2573988 342978083 /nfs/dbraw/zinc/97/80/83/342978083.db2.gz HEDRGRJCHGRJHM-UHFFFAOYSA-N 0 0 192.258 3.108 50 0 in-vitro AGAARN CCCCC[C@@H](O)c1ccccc1 2578943 342978421 /nfs/dbraw/zinc/97/84/21/342978421.db2.gz SVCRDVHXRDRHCP-GFCCVEGCSA-N 0 0 178.275 3.300 50 0 in-vitro AGAARN CCCC[C@@H](C)CCC(=O)OCC 2581441 342978785 /nfs/dbraw/zinc/97/87/85/342978785.db2.gz GXARNRCIGKRBAP-SNVBAGLBSA-N 0 0 186.295 3.156 50 0 AGAARN Cc1cc2ncccc2cc1Cl 2583530 342979278 /nfs/dbraw/zinc/97/92/78/342979278.db2.gz NIRLXILGYDMNCN-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN CCCCCCO[C@H]1CCCCO1 3121786 342980605 /nfs/dbraw/zinc/98/06/05/342980605.db2.gz LMUWFXQGRIPPJK-LLVKDONJSA-N 0 0 186.295 3.110 50 0 AGAARN CCCCCCO[C@@H]1CCCCO1 3121787 342980747 /nfs/dbraw/zinc/98/07/47/342980747.db2.gz LMUWFXQGRIPPJK-NSHDSACASA-N 0 0 186.295 3.110 50 0 AGAARN CC1(C)C(=O)CC[C@]2(C)CCCC=C12 3121791 342980764 /nfs/dbraw/zinc/98/07/64/342980764.db2.gz GRCMSFFGWKAZLY-ZDUSSCGKSA-N 0 0 192.302 3.492 50 0 AGAARN CC(C)Cc1cccc(CC(C)C)n1 3107418 342980800 /nfs/dbraw/zinc/98/08/00/342980800.db2.gz SQFGWKWMFKRMEM-UHFFFAOYSA-N 0 0 191.318 3.479 50 0 AGAARN Cc1c(C)c(C)c2c(c1C)CC2 3122078 342980825 /nfs/dbraw/zinc/98/08/25/342980825.db2.gz BTTXMGUWIGYGNH-UHFFFAOYSA-N 0 0 160.260 3.019 50 0 AGAARN CCC(=O)[C@@](C)(CC)c1ccccc1 3137143 342980877 /nfs/dbraw/zinc/98/08/77/342980877.db2.gz SYCUVOGGYGSUSC-ZDUSSCGKSA-N 0 0 190.286 3.333 50 0 AGAARN CCC(=O)C1(c2ccccc2)CCC1 3136793 342980940 /nfs/dbraw/zinc/98/09/40/342980940.db2.gz ARAUJQAGYFJYNN-UHFFFAOYSA-N 0 0 188.270 3.087 50 0 AGAARN CC[C@@](C)(c1ccccc1)C(C)(C)O 3137140 342980957 /nfs/dbraw/zinc/98/09/57/342980957.db2.gz VGONHHOAVOUWPA-ZDUSSCGKSA-N 0 0 192.302 3.125 50 0 AGAARN CCC(O)(CC)[C@H](C)c1ccccc1 3132779 342981021 /nfs/dbraw/zinc/98/10/21/342981021.db2.gz DEJRITRBLCHADO-LLVKDONJSA-N 0 0 192.302 3.341 50 0 AGAARN C[C@H]1c2ccccc2-c2ccc(N)cc21 3132305 342980970 /nfs/dbraw/zinc/98/09/70/342980970.db2.gz FPNJXWYDQNLTPC-VIFPVBQESA-N 0 0 195.265 3.401 50 0 AGAARN CCC(C)(C)c1ccc(C=O)cc1 3123604 342981086 /nfs/dbraw/zinc/98/10/86/342981086.db2.gz CFMSVJPRGKKHRS-UHFFFAOYSA-N 0 0 176.259 3.187 50 0 in-vitro AGAARN CC1=CCCc2ccccc21 3133254 342981097 /nfs/dbraw/zinc/98/10/97/342981097.db2.gz NACZXFJTTCJDJR-UHFFFAOYSA-N 0 0 144.217 3.036 50 0 AGAARN CC[C@](C)(c1ccccc1)C(C)(C)O 3137141 342981111 /nfs/dbraw/zinc/98/11/11/342981111.db2.gz VGONHHOAVOUWPA-CYBMUJFWSA-N 0 0 192.302 3.125 50 0 AGAARN CCC(=O)[C@](C)(CC)c1ccccc1 3137144 342981115 /nfs/dbraw/zinc/98/11/15/342981115.db2.gz SYCUVOGGYGSUSC-CYBMUJFWSA-N 0 0 190.286 3.333 50 0 AGAARN Cc1ccc2c3c(cccc13)C(=O)CC2 3132830 342981139 /nfs/dbraw/zinc/98/11/39/342981139.db2.gz GAUXNEUCSSTBDV-UHFFFAOYSA-N 0 0 196.249 3.277 50 0 AGAARN Cc1[nH]c2c(ccc3cccnc32)c1C 3162965 342981322 /nfs/dbraw/zinc/98/13/22/342981322.db2.gz APTDWHWHMIIOLV-UHFFFAOYSA-N 0 0 196.253 3.333 50 0 AGAARN Cc1cc(=S)oc2ccccc12 3184474 342981773 /nfs/dbraw/zinc/98/17/73/342981773.db2.gz XOUSCMHNRGQPDS-UHFFFAOYSA-N 0 0 176.240 3.471 50 0 AGAARN Cc1cccnc1NC1CCCCC1 3249313 342981938 /nfs/dbraw/zinc/98/19/38/342981938.db2.gz LKMFUVVVZFUIES-UHFFFAOYSA-N 0 0 190.290 3.135 50 0 in-vitro AGAARN Cc1ccc(Nc2ccccc2N)cc1 3212908 342981985 /nfs/dbraw/zinc/98/19/85/342981985.db2.gz UUFIHEBXYDLWTO-UHFFFAOYSA-N 0 0 198.269 3.321 50 0 in-vitro AGAARN CC(C)[C@H](O)c1ccc(Cl)cc1 3635893 342983012 /nfs/dbraw/zinc/98/30/12/342983012.db2.gz IUDYYMMLSPXXSL-JTQLQIEISA-N 0 0 184.666 3.029 50 0 AGAARN Cc1cccc([C@@H](O)c2ccccc2)c1 3847801 342984963 /nfs/dbraw/zinc/98/49/63/342984963.db2.gz OIBXYJGRPCDUBE-AWEZNQCLSA-N 0 0 198.265 3.077 50 0 AGAARN Cc1cccc([C@H](O)c2ccccc2)c1 3847800 342985096 /nfs/dbraw/zinc/98/50/96/342985096.db2.gz OIBXYJGRPCDUBE-CQSZACIVSA-N 0 0 198.265 3.077 50 0 AGAARN CCC(=O)C12CC3CC(CC(C3)C1)C2 3864766 342985349 /nfs/dbraw/zinc/98/53/49/342985349.db2.gz CUQIZWVVFUGCDM-UHFFFAOYSA-N 0 0 192.302 3.182 50 0 in-vitro AGAARN CC1=CC(C)(C)Nc2ccccc21 3874054 342985355 /nfs/dbraw/zinc/98/53/55/342985355.db2.gz ZNRLMGFXSPUZNR-UHFFFAOYSA-N 0 0 173.259 3.294 50 0 in-vitro AGAARN Cc1ccc2c(Cl)cccc2n1 3880898 342985694 /nfs/dbraw/zinc/98/56/94/342985694.db2.gz VNFYMAPAENTMMO-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN CC12CC3(C)CC(C)(C1)CC(O)(C2)C3 3896859 342986046 /nfs/dbraw/zinc/98/60/46/342986046.db2.gz DVKFVAJDHKVYLK-UHFFFAOYSA-N 0 0 194.318 3.118 50 0 AGAARN Cc1[nH]c(=S)n(C2CCCC2)c1C 3888405 342986178 /nfs/dbraw/zinc/98/61/78/342986178.db2.gz MDTFIYLCTDKVBM-UHFFFAOYSA-N 0 0 196.319 3.278 50 0 in-vitro AGAARN CC(C)n1cc(C(C)(C)C)[nH]c1=S 4113130 342987786 /nfs/dbraw/zinc/98/77/86/342987786.db2.gz IMNFEKWUDGOZHN-UHFFFAOYSA-N 0 0 198.335 3.424 50 0 AGAARN Cc1cc(Cl)ccc1-n1cccc1 4237747 342989411 /nfs/dbraw/zinc/98/94/11/342989411.db2.gz QXIIAZZHEXLCJY-UHFFFAOYSA-N 0 0 191.661 3.439 50 0 in-vitro AGAARN Cc1cc(C)c(-n2cccc2)c(C)c1 4237795 342989415 /nfs/dbraw/zinc/98/94/15/342989415.db2.gz VSUNUXMFHZNGKX-UHFFFAOYSA-N 0 0 185.270 3.403 50 0 in-vitro AGAARN CC(C)c1nc2ccc(N)cc2s1 4245351 342989897 /nfs/dbraw/zinc/98/98/97/342989897.db2.gz HWXYBXYFYWOVAS-UHFFFAOYSA-N 0 0 192.287 3.002 50 0 in-vitro AGAARN Cc1ccc2c(c1)[C@@H]1CCCC[C@@H]1N2 4413110 342991502 /nfs/dbraw/zinc/99/15/02/342991502.db2.gz GVYJONDNSWCNHQ-JQWIXIFHSA-N 0 0 187.286 3.447 50 0 AGAARN CC[C@H](C)S[C@H](C)CC 4501396 342991949 /nfs/dbraw/zinc/99/19/49/342991949.db2.gz IEBAOPMEYUWQPD-OCAPTIKFSA-N 0 0 146.299 3.317 50 0 in-vitro AGAARN CCCCCC[C@H]1CCCC(=O)O1 4529333 342992578 /nfs/dbraw/zinc/99/25/78/342992578.db2.gz YZRXRLLRSPQHDK-JTQLQIEISA-N 0 0 184.279 3.053 50 0 endogenous,in-man AGAARN CC1(C)CCCc2c(O)cccc21 4557283 342992670 /nfs/dbraw/zinc/99/26/70/342992670.db2.gz RIAUQNNBRKWTBO-UHFFFAOYSA-N 0 0 176.259 3.006 50 0 AGAARN CC(C)[C@H]1CCc2ccccc2C1=O 4530509 342992891 /nfs/dbraw/zinc/99/28/91/342992891.db2.gz QIPFDLNTNZBKOU-LLVKDONJSA-N 0 0 188.270 3.088 50 0 in-vitro AGAARN Cc1ccc2cccc3c2c1CC[C@@H]3O 4569069 342993017 /nfs/dbraw/zinc/99/30/17/342993017.db2.gz OTSGENNJTHJIET-ZDUSSCGKSA-N 0 0 198.265 3.128 50 0 AGAARN CCCCC(=O)Oc1ccc(C)cc1 4666341 342993476 /nfs/dbraw/zinc/99/34/76/342993476.db2.gz XDIFYXKFWPNGRV-UHFFFAOYSA-N 0 0 192.258 3.091 50 0 AGAARN CCCC[C@H](CC)C(=O)NC(C)(C)C 4672679 342993658 /nfs/dbraw/zinc/99/36/58/342993658.db2.gz YOPDNQVDEHNDLN-JTQLQIEISA-N 0 0 199.338 3.118 50 0 AGAARN CCCC[C@@H](CC)C(=O)NC(C)(C)C 4672678 342993679 /nfs/dbraw/zinc/99/36/79/342993679.db2.gz YOPDNQVDEHNDLN-SNVBAGLBSA-N 0 0 199.338 3.118 50 0 AGAARN CC[C@H](C)C[C@@](C)(O)C(C)(C)C 4824280 342996259 /nfs/dbraw/zinc/99/62/59/342996259.db2.gz HKFMKWBAYRMABT-GXSJLCMTSA-N 0 0 172.312 3.220 50 0 AGAARN Cc1ccc2c(N)c(C)ccc2c1 4851399 342996487 /nfs/dbraw/zinc/99/64/87/342996487.db2.gz QZTOWNGXBZSHHV-UHFFFAOYSA-N 0 0 171.243 3.039 50 0 AGAARN CCCCCC[C@]1(C)CCC(=O)O1 5053120 342998801 /nfs/dbraw/zinc/99/88/01/342998801.db2.gz ALWUKGXLBSQSMA-LLVKDONJSA-N 0 0 184.279 3.053 50 0 endogenous,in-man AGAARN CCCCNc1cccc(C)c1 5138976 342999149 /nfs/dbraw/zinc/99/91/49/342999149.db2.gz UUSGZWZUYJHBJS-UHFFFAOYSA-N 0 0 163.264 3.207 50 0 AGAARN CCCCCCc1ccncc1 5138880 342999246 /nfs/dbraw/zinc/99/92/46/342999246.db2.gz YWSGFNIDQLIDGL-UHFFFAOYSA-N 0 0 163.264 3.204 50 0 in-vitro AGAARN CCCCC[C@H](O)[C@@H](C)CCC 5225266 342999721 /nfs/dbraw/zinc/99/97/21/342999721.db2.gz IWDFXEWIRIPTIB-QWRGUYRKSA-N 0 0 172.312 3.364 50 0 AGAARN CCCCCC[C@@H](O)[C@H](C)CC 5225204 342999804 /nfs/dbraw/zinc/99/98/04/342999804.db2.gz SBMFCRFCWMMVQC-GHMZBOCLSA-N 0 0 172.312 3.364 50 0 AGAARN CCCCC[C@@H](O)[C@@H](C)CCC 5225271 342999881 /nfs/dbraw/zinc/99/98/81/342999881.db2.gz IWDFXEWIRIPTIB-WDEREUQCSA-N 0 0 172.312 3.364 50 0 AGAARN CCCCCC[C@](C)(O)CC 5225381 343000167 /nfs/dbraw/zinc/00/01/67/343000167.db2.gz VZBFPIMCUSPDLS-SNVBAGLBSA-N 0 0 158.285 3.118 50 0 AGAARN CCCC[C@H](CC)C[C@@H](O)CC 5225318 343000109 /nfs/dbraw/zinc/00/01/09/343000109.db2.gz DWMKGYOHPSYFCS-QWRGUYRKSA-N 0 0 172.312 3.364 50 0 AGAARN CCCC[C@@H](CC)C[C@@H](O)CC 5225313 343000187 /nfs/dbraw/zinc/00/01/87/343000187.db2.gz DWMKGYOHPSYFCS-MNOVXSKESA-N 0 0 172.312 3.364 50 0 AGAARN CCCC[C@H](CC)C[C@H](O)CC 5225306 343000199 /nfs/dbraw/zinc/00/01/99/343000199.db2.gz DWMKGYOHPSYFCS-WDEREUQCSA-N 0 0 172.312 3.364 50 0 AGAARN C[C@H](O)c1c(Cl)cccc1Cl 5227547 343000303 /nfs/dbraw/zinc/00/03/03/343000303.db2.gz VUSOJMQVQGKPNN-YFKPBYRVSA-N 0 0 191.057 3.047 50 0 in-vitro AGAARN CCCCC[C@H](O)[C@H](C)CCC 5225276 343000365 /nfs/dbraw/zinc/00/03/65/343000365.db2.gz IWDFXEWIRIPTIB-MNOVXSKESA-N 0 0 172.312 3.364 50 0 AGAARN CC(C)c1cc2ccccc2[nH]1 5285179 343000550 /nfs/dbraw/zinc/00/05/50/343000550.db2.gz XSRLHGSAMGVDJU-UHFFFAOYSA-N 0 0 159.232 3.291 50 0 AGAARN CCCCC/C=C\CCC(=O)OCC 5297298 343000720 /nfs/dbraw/zinc/00/07/20/343000720.db2.gz AWNIQMQADACLCJ-HJWRWDBZSA-N 0 0 198.306 3.466 50 0 AGAARN CC(C)c1[nH]nc2c1Cc1ccccc1-2 5285153 343000737 /nfs/dbraw/zinc/00/07/37/343000737.db2.gz CWEJPFQPSJZIRD-UHFFFAOYSA-N 0 0 198.269 3.104 50 0 AGAARN Cc1ccc(Nc2ccccn2)c(C)c1 5337173 343001004 /nfs/dbraw/zinc/00/10/04/343001004.db2.gz YFFWPRQWMXLDJE-UHFFFAOYSA-N 0 0 198.269 3.442 50 0 AGAARN Cc1cc(O)c(C(C)C)cc1N=O 5469772 343003404 /nfs/dbraw/zinc/00/34/04/343003404.db2.gz YQVCMSSJMLGWAM-UHFFFAOYSA-N 0 0 179.219 3.222 50 0 in-vitro AGAARN CCCCC/C(C)=C/C(=O)OCC 5523634 343004531 /nfs/dbraw/zinc/00/45/31/343004531.db2.gz HOPWWZLAYCOLHH-MDZDMXLPSA-N 0 0 184.279 3.076 50 0 AGAARN CCCCCC[C@@]1(C)CCC(=O)O1 5524327 343004715 /nfs/dbraw/zinc/00/47/15/343004715.db2.gz ALWUKGXLBSQSMA-NSHDSACASA-N 0 0 184.279 3.053 50 0 endogenous,in-man AGAARN Cc1csc(-c2cccs2)n1 5669785 343006325 /nfs/dbraw/zinc/00/63/25/343006325.db2.gz JFNMEDQHLIJSKA-UHFFFAOYSA-N 0 0 181.285 3.180 50 0 in-vitro AGAARN CCC(=S)Nc1ccc(Cl)cc1 5734027 343007278 /nfs/dbraw/zinc/00/72/78/343007278.db2.gz NXRZBVQXCLWNFY-UHFFFAOYSA-N 0 0 199.706 3.489 50 0 in-vitro AGAARN CC(C)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@@H]2C1 5761205 343007488 /nfs/dbraw/zinc/00/74/88/343007488.db2.gz JBMLIVNFPGPRCB-FDYHWXHSSA-N 0 0 196.334 3.220 50 0 AGAARN CC1(C)CC(C)(C)c2cc(O)ccc21 5762162 343007911 /nfs/dbraw/zinc/00/79/11/343007911.db2.gz OJCRKGPORQMMRN-UHFFFAOYSA-N 0 0 190.286 3.351 50 0 in-vitro AGAARN Cc1cc(C(C)(C)C)c(C)cc1O 5765125 343007922 /nfs/dbraw/zinc/00/79/22/343007922.db2.gz ZSPDNAYHQYQUPC-UHFFFAOYSA-N 0 0 178.275 3.307 50 0 AGAARN CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)O 5766979 343008313 /nfs/dbraw/zinc/00/83/13/343008313.db2.gz PWDOJWCZWKWKSE-LASXONHFSA-N 0 0 194.318 3.306 50 0 endogenous,in-man AGAARN CCC(CC)c1ccc(O)cc1 5819217 343008500 /nfs/dbraw/zinc/00/85/00/343008500.db2.gz NXNCTLHHTLIVRD-UHFFFAOYSA-N 0 0 164.248 3.296 50 0 AGAARN CCCCC(=O)c1ccc(C)cc1O 5819916 343008716 /nfs/dbraw/zinc/00/87/16/343008716.db2.gz YPKVRMSJESHSBN-UHFFFAOYSA-N 0 0 192.258 3.074 50 0 AGAARN CCCCC[C@@H]1CCCCC1=O 5820909 343008790 /nfs/dbraw/zinc/00/87/90/343008790.db2.gz UXJMXERXJQAWSP-SNVBAGLBSA-N 0 0 168.280 3.326 50 0 AGAARN CCCC[C@H](C)CCC(=O)OCC 5821999 343008848 /nfs/dbraw/zinc/00/88/48/343008848.db2.gz GXARNRCIGKRBAP-JTQLQIEISA-N 0 0 186.295 3.156 50 0 AGAARN CCCC[C@H](CC)C(=O)OC(C)C 5822037 343008880 /nfs/dbraw/zinc/00/88/80/343008880.db2.gz KWJPCZGVGLPKMD-JTQLQIEISA-N 0 0 186.295 3.154 50 0 AGAARN CCCCC[C@H]1CCCCC1=O 5821034 343008914 /nfs/dbraw/zinc/00/89/14/343008914.db2.gz UXJMXERXJQAWSP-JTQLQIEISA-N 0 0 168.280 3.326 50 0 AGAARN COC1c2ccccc2-c2ccccc21 5997783 343011199 /nfs/dbraw/zinc/01/11/99/343011199.db2.gz JGLHXBNHKQAROV-UHFFFAOYSA-N 0 0 196.249 3.403 50 0 AGAARN Cc1cc2sccc2s1 6070460 343012274 /nfs/dbraw/zinc/01/22/74/343012274.db2.gz REFXKVVKFBUOND-UHFFFAOYSA-N 0 0 154.259 3.271 50 0 AGAARN Cc1ccc(SC(C)C)cc1 6071052 343012343 /nfs/dbraw/zinc/01/23/43/343012343.db2.gz LXDBBXHXMUZFBP-UHFFFAOYSA-N 0 0 166.289 3.496 50 0 AGAARN Cc1c(Cl)cnc(Cl)c1Cl 6069066 343012353 /nfs/dbraw/zinc/01/23/53/343012353.db2.gz QQRMKPWLEIQRSC-UHFFFAOYSA-N 0 0 196.464 3.350 50 0 in-vitro AGAARN Cc1cc2c([nH]c3ccccc32)c(C)n1 6070232 343012416 /nfs/dbraw/zinc/01/24/16/343012416.db2.gz TWAREIZVWJSHJJ-UHFFFAOYSA-N 0 0 196.253 3.333 50 0 biogenic AGAARN Cc1ccnc(NC2CCCCC2)c1 6404381 343014250 /nfs/dbraw/zinc/01/42/50/343014250.db2.gz VSKPIXLUZMPZKL-UHFFFAOYSA-N 0 0 190.290 3.135 50 0 in-vitro AGAARN Cc1cc(C)c2[nH]c3ccccc3c2n1 6556552 343015264 /nfs/dbraw/zinc/01/52/64/343015264.db2.gz XRPONBKONDUKRR-UHFFFAOYSA-N 0 0 196.253 3.333 50 0 AGAARN Cc1ccc(-c2cccnc2)cc1 6755272 343016389 /nfs/dbraw/zinc/01/63/89/343016389.db2.gz KUZNURGIXXKBEJ-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 AGAARN Cc1ccc(N)c(-c2ccccc2)c1 8411176 343018430 /nfs/dbraw/zinc/01/84/30/343018430.db2.gz KUDNAOXIFNMHEK-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN Cc1cc(-c2ccc(Cl)s2)n[nH]1 8579026 343018591 /nfs/dbraw/zinc/01/85/91/343018591.db2.gz GPJDVJRMHQFPBL-UHFFFAOYSA-N 0 0 198.678 3.100 50 0 AGAARN Cc1cc(=S)c2ccccc2[nH]1 8462088 343018679 /nfs/dbraw/zinc/01/86/79/343018679.db2.gz FQKLIBNGRKRDCL-UHFFFAOYSA-N 0 0 175.256 3.206 50 0 in-vitro AGAARN CC(C)c1nc(C(F)(F)F)cs1 8614798 343018982 /nfs/dbraw/zinc/01/89/82/343018982.db2.gz PRLMUSHZOWBWAM-UHFFFAOYSA-N 0 0 195.209 3.285 50 0 in-vitro AGAARN CCC(CC)c1ccncc1C 8701091 343020029 /nfs/dbraw/zinc/02/00/29/343020029.db2.gz AVCQNGQUFRAVJN-UHFFFAOYSA-N 0 0 163.264 3.294 50 0 AGAARN CCCCCCOc1ccccc1N 8702403 343020313 /nfs/dbraw/zinc/02/03/13/343020313.db2.gz YRYXVHAMZJRKQX-UHFFFAOYSA-N 0 0 193.290 3.228 50 0 AGAARN CCCCOc1c(N)cccc1Cl 8730284 343020835 /nfs/dbraw/zinc/02/08/35/343020835.db2.gz JIVQJKQXZRVSKG-UHFFFAOYSA-N 0 0 199.681 3.101 50 0 AGAARN Cc1nc2ccccc2c(C)c1C 8768978 343021169 /nfs/dbraw/zinc/02/11/69/343021169.db2.gz VBCFHWSPNHEYGE-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 in-vitro AGAARN Cc1ccc2cccnc2c1Cl 9477108 343021754 /nfs/dbraw/zinc/02/17/54/343021754.db2.gz DRLIVLYHIKQSCF-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1cc(C)c2c(n1)[nH]c1ccccc12 11919378 343026599 /nfs/dbraw/zinc/02/65/99/343026599.db2.gz BZDDKRSSKMTRDZ-UHFFFAOYSA-N 0 0 196.253 3.333 50 0 in-vitro AGAARN Cc1ccc(NCc2cccnc2)cc1 12341246 343028875 /nfs/dbraw/zinc/02/88/75/343028875.db2.gz BBZDHSKNNFBFKH-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN Cc1cc(C=O)c(-c2ccccc2)o1 12370402 343029389 /nfs/dbraw/zinc/02/93/89/343029389.db2.gz KWEAOVDZILYEET-UHFFFAOYSA-N 0 0 186.210 3.068 50 0 in-vitro AGAARN CCCC(=O)c1ccc(C)c(C)c1 12419246 343030928 /nfs/dbraw/zinc/03/09/28/343030928.db2.gz IZIFAKHVXFCHDW-UHFFFAOYSA-N 0 0 176.259 3.286 50 0 AGAARN CC(C)c1ccc2cc[nH]c2c1 12956288 343032536 /nfs/dbraw/zinc/03/25/36/343032536.db2.gz UUNKRAWCQSWCJE-UHFFFAOYSA-N 0 0 159.232 3.291 50 0 in-vitro AGAARN Cc1cc(-c2csc(C)n2)c(C)[nH]1 12972304 343032968 /nfs/dbraw/zinc/03/29/68/343032968.db2.gz FGNOTEIBBJVVBQ-UHFFFAOYSA-N 0 0 192.287 3.063 50 0 AGAARN Cc1ccc(-c2ccccc2)nc1 13208846 343033680 /nfs/dbraw/zinc/03/36/80/343033680.db2.gz ZYLPQYYLLRBVOK-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN Cc1ccccc1-c1ccc(O)cc1 13840560 343037867 /nfs/dbraw/zinc/03/78/67/343037867.db2.gz YHAIWSIWRGOXDL-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)O 14587709 343039110 /nfs/dbraw/zinc/03/91/10/343039110.db2.gz PWDOJWCZWKWKSE-ADYIUWEDSA-N 0 0 194.318 3.306 50 0 endogenous,in-man AGAARN Cc1cc(N)ccc1Oc1ccccc1 14630493 343039692 /nfs/dbraw/zinc/03/96/92/343039692.db2.gz QIELAZSZUTUYSQ-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 AGAARN Cc1cc(Oc2ccccc2)ccc1N 14630803 343039798 /nfs/dbraw/zinc/03/97/98/343039798.db2.gz LOXZCYZBCSAIIF-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1ccc(Oc2ccccc2)c(N)c1 14629588 343039836 /nfs/dbraw/zinc/03/98/36/343039836.db2.gz GZMMICGZSGLOHE-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1cc(N)ccc1OCCC(C)C 14630457 343039856 /nfs/dbraw/zinc/03/98/56/343039856.db2.gz DRAXYKJQRKFDHM-UHFFFAOYSA-N 0 0 193.290 3.002 50 0 in-vitro AGAARN Cc1cc(OCCC(C)C)ccc1N 14630767 343039908 /nfs/dbraw/zinc/03/99/08/343039908.db2.gz WBNATLZQZUZXJR-UHFFFAOYSA-N 0 0 193.290 3.002 50 0 AGAARN Cc1cc(-c2ccccc2)ccn1 14983242 343040578 /nfs/dbraw/zinc/04/05/78/343040578.db2.gz CRWNQZTZTZWPOF-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN Cc1ccc(Cl)c2cc[nH]c12 14985851 343041128 /nfs/dbraw/zinc/04/11/28/343041128.db2.gz VJAIQOKZWGJPDB-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Cc1ccc(Cl)c2[nH]ccc12 15021089 343041493 /nfs/dbraw/zinc/04/14/93/343041493.db2.gz VROAZBUBLKHGDJ-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Cc1ccc([C@H]2CCCC[C@@H]2O)cc1 15440907 343042146 /nfs/dbraw/zinc/04/21/46/343042146.db2.gz RQYIVDKZUCZTSO-OLZOCXBDSA-N 0 0 190.286 3.014 50 0 AGAARN CCCCCc1ccc(C)nc1 15781578 343042510 /nfs/dbraw/zinc/04/25/10/343042510.db2.gz BENBFJNTAAQSOG-UHFFFAOYSA-N 0 0 163.264 3.123 50 0 AGAARN Cc1cccnc1Nc1ccccc1 15781481 343042816 /nfs/dbraw/zinc/04/28/16/343042816.db2.gz BGTYIAUWAWXUHF-UHFFFAOYSA-N 0 0 184.242 3.134 50 0 AGAARN Cc1cc(OC(F)(F)F)ccc1F 16125803 343043450 /nfs/dbraw/zinc/04/34/50/343043450.db2.gz LDJIIVLZXUJESW-UHFFFAOYSA-N 0 0 194.127 3.033 50 0 in-vitro AGAARN Cc1c(Cl)cccc1N1CCCC1 16677924 343044116 /nfs/dbraw/zinc/04/41/16/343044116.db2.gz YJEJQJIFRRQPGO-UHFFFAOYSA-N 0 0 195.693 3.249 50 0 AGAARN CCCCSc1ccc(N)cc1 16639430 343044279 /nfs/dbraw/zinc/04/42/79/343044279.db2.gz LPOAFPIPCHFMQF-UHFFFAOYSA-N 0 0 181.304 3.161 50 0 AGAARN Cc1cc2ccccc2c(Cl)n1 16697546 343044659 /nfs/dbraw/zinc/04/46/59/343044659.db2.gz RWAHYDUCMPRQOP-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1cccc(-c2ccccc2O)c1 16947275 343044954 /nfs/dbraw/zinc/04/49/54/343044954.db2.gz FBMMSJUIGAXYJJ-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN Cc1ccc(-c2cccc(O)c2)cc1 16946998 343045127 /nfs/dbraw/zinc/04/51/27/343045127.db2.gz NRRCYQZPZNDJER-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN Cc1[nH]c2ccc(Cl)cc2c1C 17146050 343046104 /nfs/dbraw/zinc/04/61/04/343046104.db2.gz UGVBTQYPCQFAER-UHFFFAOYSA-N 0 0 179.650 3.438 50 0 AGAARN CC(C)c1ccc2c(c1)[C@@H](O)CCC2 19727028 343058832 /nfs/dbraw/zinc/05/88/32/343058832.db2.gz MMIFFKJOSAREFC-ZDUSSCGKSA-N 0 0 190.286 3.180 50 0 AGAARN CC(C)c1ccc2c(c1)C(=O)CCC2 19726979 343058875 /nfs/dbraw/zinc/05/88/75/343058875.db2.gz FTTPUMZADACVGJ-UHFFFAOYSA-N 0 0 188.270 3.329 50 0 in-vitro AGAARN CC(C)c1ccc2c(c1)[C@H](O)CCC2 19727027 343058950 /nfs/dbraw/zinc/05/89/50/343058950.db2.gz MMIFFKJOSAREFC-CYBMUJFWSA-N 0 0 190.286 3.180 50 0 in-vitro AGAARN Cc1ccc(NC(C)C)cc1C 19772181 343059790 /nfs/dbraw/zinc/05/97/90/343059790.db2.gz OQAIEKNGRUJACL-UHFFFAOYSA-N 0 0 163.264 3.124 50 0 AGAARN Cc1cccc(C)c1NCC1CC1 19738034 343059826 /nfs/dbraw/zinc/05/98/26/343059826.db2.gz PRUUBJBFQCCVRI-UHFFFAOYSA-N 0 0 175.275 3.125 50 0 AGAARN Cc1cc(Cl)ccc1OC(F)F 19770123 343059982 /nfs/dbraw/zinc/05/99/82/343059982.db2.gz CIJOHDFSCNTPPE-UHFFFAOYSA-N 0 0 192.592 3.250 50 0 AGAARN CC(C)Nc1ccccc1Cl 19772248 343060003 /nfs/dbraw/zinc/06/00/03/343060003.db2.gz JCRMYLUIMGTZSR-UHFFFAOYSA-N 0 0 169.655 3.160 50 0 AGAARN CC(C)Nc1cccc(Cl)c1 19772239 343060056 /nfs/dbraw/zinc/06/00/56/343060056.db2.gz AXUHIMZWGIXEDM-UHFFFAOYSA-N 0 0 169.655 3.160 50 0 AGAARN Cc1ccc(NC(C)C)c(C)c1 19772195 343060078 /nfs/dbraw/zinc/06/00/78/343060078.db2.gz PWKISCHZJJFHIE-UHFFFAOYSA-N 0 0 163.264 3.124 50 0 in-vitro AGAARN Cc1c(Cl)cccc1NCC1CC1 19737804 343060081 /nfs/dbraw/zinc/06/00/81/343060081.db2.gz LLXUSOJALXZXPR-UHFFFAOYSA-N 0 0 195.693 3.470 50 0 AGAARN CCc1ccc(N[C@@H](C)CC)cc1 19772319 343060216 /nfs/dbraw/zinc/06/02/16/343060216.db2.gz PRYQDAWNDVCHGI-JTQLQIEISA-N 0 0 177.291 3.459 50 0 AGAARN CC[C@H](C)Nc1ccccc1F 19772287 343060273 /nfs/dbraw/zinc/06/02/73/343060273.db2.gz YHLXCYHEGHDTEM-QMMMGPOBSA-N 0 0 167.227 3.036 50 0 AGAARN CCc1ccccc1N[C@H](C)CC 19772365 343060280 /nfs/dbraw/zinc/06/02/80/343060280.db2.gz XNNSAIGTQDFYRC-SNVBAGLBSA-N 0 0 177.291 3.459 50 0 AGAARN Cc1cc(C)cc(NC(C)C)c1 19772352 343060323 /nfs/dbraw/zinc/06/03/23/343060323.db2.gz YJJBVFMQPRKIQJ-UHFFFAOYSA-N 0 0 163.264 3.124 50 0 AGAARN CCc1ccc(N[C@H](C)CC)cc1 19772318 343060336 /nfs/dbraw/zinc/06/03/36/343060336.db2.gz PRYQDAWNDVCHGI-SNVBAGLBSA-N 0 0 177.291 3.459 50 0 AGAARN CCc1ccc(NC(C)C)cc1 19772313 343060387 /nfs/dbraw/zinc/06/03/87/343060387.db2.gz RXFIEKDCEQLLEH-UHFFFAOYSA-N 0 0 163.264 3.069 50 0 in-vitro AGAARN CCc1ccccc1N[C@@H](C)CC 19772367 343060449 /nfs/dbraw/zinc/06/04/49/343060449.db2.gz XNNSAIGTQDFYRC-JTQLQIEISA-N 0 0 177.291 3.459 50 0 AGAARN Cc1cccc(NCC(C)C)c1 19877072 343062445 /nfs/dbraw/zinc/06/24/45/343062445.db2.gz JWCZFFVZNIDFIM-UHFFFAOYSA-N 0 0 163.264 3.063 50 0 AGAARN Cc1cccc(NCc2cccnc2)c1 19877069 343062479 /nfs/dbraw/zinc/06/24/79/343062479.db2.gz BIQHHRCTMUGBGB-UHFFFAOYSA-N 0 0 198.269 3.002 50 0 AGAARN Cc1cccc(NCCC(C)C)c1 19877077 343062693 /nfs/dbraw/zinc/06/26/93/343062693.db2.gz KZQUOHIUOUYZEE-UHFFFAOYSA-N 0 0 177.291 3.453 50 0 AGAARN Cc1ccc(NCC(C)C)c(C)c1 19877371 343062948 /nfs/dbraw/zinc/06/29/48/343062948.db2.gz GWXKOPLNQUGANY-UHFFFAOYSA-N 0 0 177.291 3.371 50 0 in-vitro AGAARN Cc1cccc(N[C@H](C)C(C)C)c1 19877176 343062992 /nfs/dbraw/zinc/06/29/92/343062992.db2.gz VASLIRPHJGYHMQ-LLVKDONJSA-N 0 0 177.291 3.451 50 0 AGAARN Cc1cccc(N[C@@H](C)C(C)C)c1 19877178 343063021 /nfs/dbraw/zinc/06/30/21/343063021.db2.gz VASLIRPHJGYHMQ-NSHDSACASA-N 0 0 177.291 3.451 50 0 AGAARN CC(C)[C@H](C)Nc1ccccc1 19879403 343063087 /nfs/dbraw/zinc/06/30/87/343063087.db2.gz HLYASKUOTVQVGX-JTQLQIEISA-N 0 0 163.264 3.143 50 0 in-vitro AGAARN Cc1cc(N=O)cc(C(C)(C)C)c1O 19893276 343063743 /nfs/dbraw/zinc/06/37/43/343063743.db2.gz OWQGDXJYRASCMS-UHFFFAOYSA-N 0 0 193.246 3.396 50 0 AGAARN CCCCNc1ccc(OCC)cc1 19902389 343063761 /nfs/dbraw/zinc/06/37/61/343063761.db2.gz YZNWQTWYEDTUQH-UHFFFAOYSA-N 0 0 193.290 3.297 50 0 AGAARN CC(C)[C@H](C)Nc1cc(F)ccc1F 19907855 343064025 /nfs/dbraw/zinc/06/40/25/343064025.db2.gz PNLQMJFNITVXCI-QMMMGPOBSA-N 0 0 199.244 3.421 50 0 AGAARN CCCCNc1ccccc1OCC 19903987 343063864 /nfs/dbraw/zinc/06/38/64/343063864.db2.gz GKNXLWJHWHAQEQ-UHFFFAOYSA-N 0 0 193.290 3.297 50 0 AGAARN Cc1ccc(NC(C)C)cc1Cl 19900740 343063886 /nfs/dbraw/zinc/06/38/86/343063886.db2.gz TXQIWIOAMGBOPB-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN Cc1c(Cl)cccc1NC(C)C 19905499 343064004 /nfs/dbraw/zinc/06/40/04/343064004.db2.gz CDFGAXXPIIJXSS-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN CC(C)[C@@H](C)Nc1cc(F)ccc1F 19907854 343064023 /nfs/dbraw/zinc/06/40/23/343064023.db2.gz PNLQMJFNITVXCI-MRVPVSSYSA-N 0 0 199.244 3.421 50 0 AGAARN CC(C)Nc1cccc2c1CCCC2 19906211 343064109 /nfs/dbraw/zinc/06/41/09/343064109.db2.gz IIIFOQYYYOZEIB-UHFFFAOYSA-N 0 0 189.302 3.386 50 0 AGAARN CC[C@H](C)Nc1cc(F)ccc1F 19907920 343064149 /nfs/dbraw/zinc/06/41/49/343064149.db2.gz UVLSMGRSVYAZDL-ZETCQYMHSA-N 0 0 185.217 3.175 50 0 AGAARN CCCCNc1cc(F)ccc1F 19907909 343064209 /nfs/dbraw/zinc/06/42/09/343064209.db2.gz FPPZCENTPYZQSQ-UHFFFAOYSA-N 0 0 185.217 3.177 50 0 AGAARN CC[C@H](C)Nc1ccc2c(c1)CCC2 19913990 343064444 /nfs/dbraw/zinc/06/44/44/343064444.db2.gz GXZVIYCWXCXSNJ-JTQLQIEISA-N 0 0 189.302 3.386 50 0 AGAARN CCCCNc1ccc(F)c(F)c1 19918382 343064453 /nfs/dbraw/zinc/06/44/53/343064453.db2.gz WTBXDHNFOWMRKF-UHFFFAOYSA-N 0 0 185.217 3.177 50 0 AGAARN CCC(CC)Nc1cccc(F)c1 19920731 343064510 /nfs/dbraw/zinc/06/45/10/343064510.db2.gz OCORGQFMMGRYGV-UHFFFAOYSA-N 0 0 181.254 3.426 50 0 AGAARN CC(C)[C@H](C)Nc1ccc(F)c(F)c1 19918245 343064512 /nfs/dbraw/zinc/06/45/12/343064512.db2.gz PGOOYYZARIMWPT-QMMMGPOBSA-N 0 0 199.244 3.421 50 0 AGAARN Cc1ccc(NCC(C)C)cc1C 19920089 343064576 /nfs/dbraw/zinc/06/45/76/343064576.db2.gz AEYPGCGYILRJRO-UHFFFAOYSA-N 0 0 177.291 3.371 50 0 AGAARN CCC(CC)Nc1ccc(F)cc1 19942168 343064586 /nfs/dbraw/zinc/06/45/86/343064586.db2.gz OXBFHRFCWJZWIZ-UHFFFAOYSA-N 0 0 181.254 3.426 50 0 AGAARN CC[C@H](C)Nc1ccc(F)c(F)c1 19918404 343064592 /nfs/dbraw/zinc/06/45/92/343064592.db2.gz SCSYQTKCWBLXRB-ZETCQYMHSA-N 0 0 185.217 3.175 50 0 AGAARN CC(C)[C@@H](C)Nc1ccc(F)c(F)c1 19918243 343064663 /nfs/dbraw/zinc/06/46/63/343064663.db2.gz PGOOYYZARIMWPT-MRVPVSSYSA-N 0 0 199.244 3.421 50 0 AGAARN CC(C)[C@@H](C)Nc1ccc(F)cc1 19942237 343064675 /nfs/dbraw/zinc/06/46/75/343064675.db2.gz ZFJNMHPSPIAJRO-SECBINFHSA-N 0 0 181.254 3.282 50 0 AGAARN CCCCNc1cc(C)ccc1OC 19914541 343064687 /nfs/dbraw/zinc/06/46/87/343064687.db2.gz MWTMTSTYAPRRDZ-UHFFFAOYSA-N 0 0 193.290 3.216 50 0 AGAARN CC(C)[C@@H](C)Nc1cccc(F)c1 19920782 343064696 /nfs/dbraw/zinc/06/46/96/343064696.db2.gz LFFARENAVYFXOH-SECBINFHSA-N 0 0 181.254 3.282 50 0 AGAARN CCCCNc1cc(F)ccc1C 19953710 343064881 /nfs/dbraw/zinc/06/48/81/343064881.db2.gz RILFQJWTRLZPLU-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 AGAARN CC[C@H](C)Nc1ccc(C)c(F)c1 19956225 343064991 /nfs/dbraw/zinc/06/49/91/343064991.db2.gz IMOZNGQITFSINS-VIFPVBQESA-N 0 0 181.254 3.345 50 0 AGAARN CC(C)[C@H](C)Nc1ccccc1F 19944483 343065002 /nfs/dbraw/zinc/06/50/02/343065002.db2.gz DUPWXTJVEFVVOY-VIFPVBQESA-N 0 0 181.254 3.282 50 0 AGAARN Cc1cc(C)cc(NCC(C)C)c1 19952618 343065051 /nfs/dbraw/zinc/06/50/51/343065051.db2.gz NWSIZODEBGAOCT-UHFFFAOYSA-N 0 0 177.291 3.371 50 0 AGAARN CCCCNc1ccc(C)c(F)c1 19956181 343065085 /nfs/dbraw/zinc/06/50/85/343065085.db2.gz QOVLOXQCQSQCFP-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 AGAARN CCc1cccc(N[C@@H](C)CC)c1 19962303 343065287 /nfs/dbraw/zinc/06/52/87/343065287.db2.gz MMWPBQRZAJXVHV-JTQLQIEISA-N 0 0 177.291 3.459 50 0 AGAARN Cc1cc(F)ccc1NC1CCCC1 19961006 343065404 /nfs/dbraw/zinc/06/54/04/343065404.db2.gz OQFPLSPXHVXMAD-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN Cc1ccc(N[C@H](C)C(C)C)cc1 19964461 343065443 /nfs/dbraw/zinc/06/54/43/343065443.db2.gz HBBOZCYXQUEUEK-LLVKDONJSA-N 0 0 177.291 3.451 50 0 AGAARN Cc1ccc(NCCC(C)C)cc1 19964392 343065446 /nfs/dbraw/zinc/06/54/46/343065446.db2.gz LXFHYFSYVZYKNX-UHFFFAOYSA-N 0 0 177.291 3.453 50 0 AGAARN CCc1cccc(NC(C)C)c1 19962222 343065456 /nfs/dbraw/zinc/06/54/56/343065456.db2.gz VOCREDVHRZZESV-UHFFFAOYSA-N 0 0 163.264 3.069 50 0 AGAARN Cc1ccc(NCC(C)C)cc1 19964386 343065477 /nfs/dbraw/zinc/06/54/77/343065477.db2.gz WZWNIVYQWJRDQX-UHFFFAOYSA-N 0 0 163.264 3.063 50 0 in-vitro AGAARN CCC(CC)Nc1cccc(OC)c1 19964070 343065503 /nfs/dbraw/zinc/06/55/03/343065503.db2.gz BTKFSANXUUSTRO-UHFFFAOYSA-N 0 0 193.290 3.296 50 0 AGAARN Cc1cccc(NCC(C)C)c1C 19964243 343065507 /nfs/dbraw/zinc/06/55/07/343065507.db2.gz TXJXUCSVDRKKGE-UHFFFAOYSA-N 0 0 177.291 3.371 50 0 AGAARN Cc1ccc(NC2CCCCC2)nc1 20011037 343065969 /nfs/dbraw/zinc/06/59/69/343065969.db2.gz UBFIFUKQMCODHO-UHFFFAOYSA-N 0 0 190.290 3.135 50 0 in-vitro AGAARN CC[C@H](C)CNc1ccccc1OC 20086893 343067308 /nfs/dbraw/zinc/06/73/08/343067308.db2.gz KSYUOWDKOTYTCC-JTQLQIEISA-N 0 0 193.290 3.153 50 0 AGAARN Cc1cc(Cl)ccc1NC(C)C 20095189 343067552 /nfs/dbraw/zinc/06/75/52/343067552.db2.gz ICKAZDCJYBVRNR-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN CC[C@H](C)CNc1ccc(OC)cc1 20092861 343067732 /nfs/dbraw/zinc/06/77/32/343067732.db2.gz WBMYUMHFCCNMPG-JTQLQIEISA-N 0 0 193.290 3.153 50 0 AGAARN Cc1cc2cc(F)ccc2nc1Cl 20271027 343070678 /nfs/dbraw/zinc/07/06/78/343070678.db2.gz KPVOTWBHWHCHSB-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN Cc1cc2ccc(F)cc2nc1Cl 20271026 343070823 /nfs/dbraw/zinc/07/08/23/343070823.db2.gz MCJRQLTWWCMBJE-UHFFFAOYSA-N 0 0 195.624 3.336 50 0 in-vitro AGAARN CCCCNc1c(F)cccc1F 20359427 343071877 /nfs/dbraw/zinc/07/18/77/343071877.db2.gz ZQLAEBUCKACRGN-UHFFFAOYSA-N 0 0 185.217 3.177 50 0 AGAARN Cc1ccc(NC(C)C)c(Cl)c1 20359187 343071918 /nfs/dbraw/zinc/07/19/18/343071918.db2.gz WKYHSVGIBOXGOM-UHFFFAOYSA-N 0 0 183.682 3.469 50 0 AGAARN CC(C)Nc1cccc(Cl)c1F 20360392 343071923 /nfs/dbraw/zinc/07/19/23/343071923.db2.gz LXCHUOJRRMBROC-UHFFFAOYSA-N 0 0 187.645 3.299 50 0 AGAARN Cc1ccc(NCC(C)C)c(F)c1 20372170 343072370 /nfs/dbraw/zinc/07/23/70/343072370.db2.gz YNGOGYPOGOXNFP-UHFFFAOYSA-N 0 0 181.254 3.202 50 0 AGAARN CC[C@H](C)Nc1ccc(C)cc1F 20371443 343072453 /nfs/dbraw/zinc/07/24/53/343072453.db2.gz LPJWECNKVACUNL-VIFPVBQESA-N 0 0 181.254 3.345 50 0 AGAARN CN(c1ccccc1)c1ccccc1N 20393023 343072671 /nfs/dbraw/zinc/07/26/71/343072671.db2.gz PUSPDVXRRIWYJW-UHFFFAOYSA-N 0 0 198.269 3.037 50 0 in-vitro AGAARN CCc1ccc(-c2ccc(N)cc2)cc1 20390975 343072686 /nfs/dbraw/zinc/07/26/86/343072686.db2.gz NMCSKBJWADPKPK-UHFFFAOYSA-N 0 0 197.281 3.498 50 0 AGAARN CC[C@H](C)CNc1c(F)cccc1F 20476027 343073886 /nfs/dbraw/zinc/07/38/86/343073886.db2.gz PAFYKCYLXBJKNF-QMMMGPOBSA-N 0 0 199.244 3.423 50 0 AGAARN C[C@H]1CCCC[C@@H]1Nc1ccccn1 20561825 343074210 /nfs/dbraw/zinc/07/42/10/343074210.db2.gz SKFMOLHFUXZZPK-QWRGUYRKSA-N 0 0 190.290 3.072 50 0 AGAARN CC[C@H](C)CNc1cc(F)ccc1F 21504884 343075610 /nfs/dbraw/zinc/07/56/10/343075610.db2.gz CTJJVOZJCBXHEW-QMMMGPOBSA-N 0 0 199.244 3.423 50 0 AGAARN CC[C@H](C)CNc1ccc(C)cc1 21519219 343075743 /nfs/dbraw/zinc/07/57/43/343075743.db2.gz QZZIFPBHVUNAQI-JTQLQIEISA-N 0 0 177.291 3.453 50 0 AGAARN CC1CCC(Nc2ccccn2)CC1 21817669 343075749 /nfs/dbraw/zinc/07/57/49/343075749.db2.gz RRSIAPLWMGWKMJ-UHFFFAOYSA-N 0 0 190.290 3.072 50 0 in-vitro AGAARN C[C@H](Nc1ccccn1)c1ccccc1 21514589 343075755 /nfs/dbraw/zinc/07/57/55/343075755.db2.gz IWMMJPDCLGWNLZ-NSHDSACASA-N 0 0 198.269 3.255 50 0 in-vitro AGAARN CCc1c([C@H](C)O)oc2ccccc12 21953028 343076017 /nfs/dbraw/zinc/07/60/17/343076017.db2.gz AHPXQPLQXPMPKN-QMMMGPOBSA-N 0 0 190.242 3.049 50 0 in-vitro AGAARN Cc1ccnc(-c2ccccc2F)c1 21994562 343077250 /nfs/dbraw/zinc/07/72/50/343077250.db2.gz TZPAVDQMASHXDZ-UHFFFAOYSA-N 0 0 187.217 3.196 50 0 AGAARN Cc1ccc(-c2cc(C)ccn2)cc1 21994572 343077280 /nfs/dbraw/zinc/07/72/80/343077280.db2.gz ZOIHWNNIRAGRNZ-UHFFFAOYSA-N 0 0 183.254 3.365 50 0 in-vitro AGAARN Cc1ccnc(-c2ccccc2C)c1 21994560 343077296 /nfs/dbraw/zinc/07/72/96/343077296.db2.gz DECZVBVDSWDZBN-UHFFFAOYSA-N 0 0 183.254 3.365 50 0 AGAARN CC1(C)CCSc2ccccc21 22008648 343077821 /nfs/dbraw/zinc/07/78/21/343077821.db2.gz UKTQYFIDMREWNQ-UHFFFAOYSA-N 0 0 178.300 3.460 50 0 AGAARN C[C@H]1Cc2ccc3ccccc3c2C1=O 22113851 343078901 /nfs/dbraw/zinc/07/89/01/343078901.db2.gz WZQMTXDLOOIQDN-VIFPVBQESA-N 0 0 196.249 3.215 50 0 AGAARN Cc1ccc2ccc(Cl)nc2c1 22129897 343079390 /nfs/dbraw/zinc/07/93/90/343079390.db2.gz BETUAUWPUGRBOG-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN CC[C@H](C)CNc1cccc(F)c1 22154034 343079797 /nfs/dbraw/zinc/07/97/97/343079797.db2.gz XEUGFHWEUWBVHS-VIFPVBQESA-N 0 0 181.254 3.284 50 0 AGAARN Cc1ccc(Cl)c2c1NCCC2 22175723 343080175 /nfs/dbraw/zinc/08/01/75/343080175.db2.gz DAHWTNGDNFUKEA-UHFFFAOYSA-N 0 0 181.666 3.007 50 0 AGAARN Cc1cc(Cl)c2c(c1)CCCN2 22220911 343081101 /nfs/dbraw/zinc/08/11/01/343081101.db2.gz RKESXRFHEQOKIQ-UHFFFAOYSA-N 0 0 181.666 3.007 50 0 AGAARN Cc1ncc(-c2ccccc2)s1 22588705 343081729 /nfs/dbraw/zinc/08/17/29/343081729.db2.gz CUSBYOCOULLZEV-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN CCC(=O)c1cc(C)c(C)cc1C 24542175 343086101 /nfs/dbraw/zinc/08/61/01/343086101.db2.gz SZRQRVZXMWRVDM-UHFFFAOYSA-N 0 0 176.259 3.205 50 0 AGAARN CC1(C)[C@@H](O)CC[C@@]2(C)CC=CC[C@@H]12 25625213 343087116 /nfs/dbraw/zinc/08/71/16/343087116.db2.gz XUUUMEITYRJSBU-GMXVVIOVSA-N 0 0 194.318 3.140 50 0 AGAARN Cc1cc(Cl)ncc1C(F)(F)F 26460010 343088327 /nfs/dbraw/zinc/08/83/27/343088327.db2.gz VXQQNFYIASWQGE-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 AGAARN Cc1nc(Cl)ccc1C(F)(F)F 26459988 343088366 /nfs/dbraw/zinc/08/83/66/343088366.db2.gz AARZNTDIFKFZDK-UHFFFAOYSA-N 0 0 195.571 3.062 50 0 AGAARN Cc1cccc2ccc(Cl)nc12 26474739 343088648 /nfs/dbraw/zinc/08/86/48/343088648.db2.gz ZLKRFLIUXVCYKM-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1nc2ccc(C)c(C)c2s1 30955053 343092801 /nfs/dbraw/zinc/09/28/01/343092801.db2.gz DMCZLQTVFCYWDC-UHFFFAOYSA-N 0 0 177.272 3.222 50 0 AGAARN CC(C)[C@@H]1CC[C@@H]2C[C@@H](O)CC[C@@H]2C1 31334903 343093287 /nfs/dbraw/zinc/09/32/87/343093287.db2.gz JBMLIVNFPGPRCB-LPWJVIDDSA-N 0 0 196.334 3.220 50 0 AGAARN Cc1ccc(N)cc1-c1ccccc1 32002754 343095363 /nfs/dbraw/zinc/09/53/63/343095363.db2.gz COYWNBKOPFAEDG-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 in-vitro AGAARN CCc1cccc(C)c1NC(C)C 32007063 343095940 /nfs/dbraw/zinc/09/59/40/343095940.db2.gz NVLFOUKGUQZJBO-UHFFFAOYSA-N 0 0 177.291 3.378 50 0 AGAARN Cc1cc(C)c(NC(C)C)c(C)c1 32007065 343096209 /nfs/dbraw/zinc/09/62/09/343096209.db2.gz CWRYADQYOFXMND-UHFFFAOYSA-N 0 0 177.291 3.432 50 0 AGAARN CCc1ccc(C(=O)CC(C)C)cc1 32008299 343096319 /nfs/dbraw/zinc/09/63/19/343096319.db2.gz VCIGKTPSWBUYFI-UHFFFAOYSA-N 0 0 190.286 3.478 50 0 in-vitro AGAARN CC(C)Nc1ccccc1OC(C)C 32008857 343096735 /nfs/dbraw/zinc/09/67/35/343096735.db2.gz OHPRONFTYBGAHB-UHFFFAOYSA-N 0 0 193.290 3.294 50 0 AGAARN Cc1ccc(N)cc1OCCC(C)C 32008795 343096886 /nfs/dbraw/zinc/09/68/86/343096886.db2.gz OUBUBQFAEAGHLH-UHFFFAOYSA-N 0 0 193.290 3.002 50 0 in-vitro AGAARN CCCC(=O)Cc1ccc(Cl)cc1 32009442 343097347 /nfs/dbraw/zinc/09/73/47/343097347.db2.gz RNRJZLJPETUFRH-UHFFFAOYSA-N 0 0 196.677 3.252 50 0 AGAARN Cc1cc(C)c2ccc(C)nc2c1 32099257 343097669 /nfs/dbraw/zinc/09/76/69/343097669.db2.gz KUDYKIJCJSRIBX-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 in-vitro AGAARN Cc1ccc2c(Cl)ccnc2c1 32099454 343097681 /nfs/dbraw/zinc/09/76/81/343097681.db2.gz SLBWENCMEQRYEG-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc2c(C)ccc(C)c2n1 32099260 343097704 /nfs/dbraw/zinc/09/77/04/343097704.db2.gz BAPDDVZQIJZBPQ-UHFFFAOYSA-N 0 0 171.243 3.160 50 0 AGAARN CC[C@H](C)c1ccc(OC)cc1 32153659 343098518 /nfs/dbraw/zinc/09/85/18/343098518.db2.gz SNFIOPFQNROLBN-VIFPVBQESA-N 0 0 164.248 3.209 50 0 AGAARN CCCCC[C@H](C)OC(=O)CCC 32167576 343099414 /nfs/dbraw/zinc/09/94/14/343099414.db2.gz GTKUPJHQSAPWLL-JTQLQIEISA-N 0 0 186.295 3.299 50 0 AGAARN CC(C)c1cc(Cl)ccc1O 32192470 343100379 /nfs/dbraw/zinc/10/03/79/343100379.db2.gz JBEWAUJIUYSHQH-UHFFFAOYSA-N 0 0 170.639 3.169 50 0 in-vitro AGAARN Cc1cncc(-c2ccccc2)c1 32208636 343100950 /nfs/dbraw/zinc/10/09/50/343100950.db2.gz VPFKZMSXKPTQJG-UHFFFAOYSA-N 0 0 169.227 3.057 50 0 in-vitro AGAARN Cc1nc2cc(C(C)(C)C)ccc2[nH]1 32212307 343100996 /nfs/dbraw/zinc/10/09/96/343100996.db2.gz SQTKTADPLQXCCU-UHFFFAOYSA-N 0 0 188.274 3.169 50 0 AGAARN Cc1cccc(-c2ccccc2)c1N 32222276 343101433 /nfs/dbraw/zinc/10/14/33/343101433.db2.gz NTRUIXLRNRHYNS-UHFFFAOYSA-N 0 0 183.254 3.244 50 0 AGAARN O=C1CCC[C@H](c2ccccc2)CC1 32223290 343101519 /nfs/dbraw/zinc/10/15/19/343101519.db2.gz BVWZAWYJLYZIQD-LBPRGKRZSA-N 0 0 188.270 3.303 50 0 in-vitro AGAARN Oc1ccc(Cc2cccs2)cc1 32224205 343101552 /nfs/dbraw/zinc/10/15/52/343101552.db2.gz YHOIZMRUUWRATR-UHFFFAOYSA-N 0 0 190.267 3.045 50 0 AGAARN O=C1CCC[C@@H](c2ccccc2)CC1 32223288 343101738 /nfs/dbraw/zinc/10/17/38/343101738.db2.gz BVWZAWYJLYZIQD-GFCCVEGCSA-N 0 0 188.270 3.303 50 0 in-vitro AGAARN Cc1cccc2c(Cl)nccc12 32299964 343101792 /nfs/dbraw/zinc/10/17/92/343101792.db2.gz DPAPEFZCOKWLDM-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1cc(C)nc(Cc2ccccc2)c1 32233905 343101815 /nfs/dbraw/zinc/10/18/15/343101815.db2.gz SXKCQNRKJGBLCB-UHFFFAOYSA-N 0 0 197.281 3.289 50 0 AGAARN Cc1cc(Br)c(C)s1 32297516 343101876 /nfs/dbraw/zinc/10/18/76/343101876.db2.gz UODXWHPNUCOZEZ-UHFFFAOYSA-N 0 0 191.093 3.127 50 0 in-vitro AGAARN CC1(C)Cc2cccc(Cl)c2O1 32628496 343102744 /nfs/dbraw/zinc/10/27/44/343102744.db2.gz HQNCYHHQGGYKRZ-UHFFFAOYSA-N 0 0 182.650 3.054 50 0 in-vitro AGAARN Cc1cc(C)c2oc(Cl)nc2c1 33420154 343104833 /nfs/dbraw/zinc/10/48/33/343104833.db2.gz PALSAEILDPHFJA-UHFFFAOYSA-N 0 0 181.622 3.098 50 0 AGAARN Cc1ccc(-c2c[nH]c(=S)[nH]2)cc1 33610662 343105668 /nfs/dbraw/zinc/10/56/68/343105668.db2.gz HDMTYMPLHXYKEF-UHFFFAOYSA-N 0 0 190.271 3.048 50 0 AGAARN CCc1cccnc1-c1ccccc1 33608789 343105715 /nfs/dbraw/zinc/10/57/15/343105715.db2.gz LAQPYTPYLZTORG-UHFFFAOYSA-N 0 0 183.254 3.311 50 0 AGAARN CC/C=C\CCCCCOC(C)=O 33839808 343106813 /nfs/dbraw/zinc/10/68/13/343106813.db2.gz DFRXMRZQBMFKMI-PLNGDYQASA-N 0 0 184.279 3.076 50 0 AGAARN Cc1ccc(-c2c(C)noc2C)cc1 34076160 343109884 /nfs/dbraw/zinc/10/98/84/343109884.db2.gz CBPUZXDGLGAVDM-UHFFFAOYSA-N 0 0 187.242 3.267 50 0 AGAARN CC1=CC(C)(C)Nc2ccc(F)cc21 34156346 343111987 /nfs/dbraw/zinc/11/19/87/343111987.db2.gz WOWUXBKVJPNKRG-UHFFFAOYSA-N 0 0 191.249 3.433 50 0 AGAARN Cc1c(O)cccc1-c1ccccc1 34172877 343112551 /nfs/dbraw/zinc/11/25/51/343112551.db2.gz RDCHMDPGLCHQQM-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN CC(=O)CCCSc1ccccc1 34180202 343112840 /nfs/dbraw/zinc/11/28/40/343112840.db2.gz DPYONJUXZNJARY-UHFFFAOYSA-N 0 0 194.299 3.148 50 0 AGAARN CC(C)Oc1ccc(Cl)cc1 34227431 343114271 /nfs/dbraw/zinc/11/42/71/343114271.db2.gz WNHNKNDCZDDDTJ-UHFFFAOYSA-N 0 0 170.639 3.127 50 0 in-vitro AGAARN CCSCCC(=O)c1ccccc1 34250783 343114444 /nfs/dbraw/zinc/11/44/44/343114444.db2.gz WKLPXNATTWFHFK-UHFFFAOYSA-N 0 0 194.299 3.013 50 0 AGAARN Cc1ccc(C2CCC(=O)CC2)cc1 34317568 343116252 /nfs/dbraw/zinc/11/62/52/343116252.db2.gz XDHMORMQXOUOHT-UHFFFAOYSA-N 0 0 188.270 3.222 50 0 in-vitro AGAARN CCC1(CC)CNc2ccccc21 34478943 343120109 /nfs/dbraw/zinc/12/01/09/343120109.db2.gz VSAJILQTDDOIET-UHFFFAOYSA-N 0 0 175.275 3.170 50 0 in-vitro AGAARN Cc1cccc2ccnc(Cl)c12 34514587 343120730 /nfs/dbraw/zinc/12/07/30/343120730.db2.gz NUJXXDFSXKXXLS-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 AGAARN Cc1c[nH]c2cc(Cl)ccc12 34545722 343121478 /nfs/dbraw/zinc/12/14/78/343121478.db2.gz SRCFQMOGKWYADE-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 AGAARN COc1c(C)ccc2ccccc12 34596601 343123121 /nfs/dbraw/zinc/12/31/21/343123121.db2.gz GXIFCLBPAVRDAL-UHFFFAOYSA-N 0 0 172.227 3.157 50 0 AGAARN Cc1cc2cc(OC(C)C)ccc2[nH]1 34925386 343125382 /nfs/dbraw/zinc/12/53/82/343125382.db2.gz SMWFFWFMKZGCNM-UHFFFAOYSA-N 0 0 189.258 3.264 50 0 AGAARN CCCC(=O)c1ccc(C)cc1C 34976559 343127103 /nfs/dbraw/zinc/12/71/03/343127103.db2.gz SXTXIWHKFWESDQ-UHFFFAOYSA-N 0 0 176.259 3.286 50 0 in-vitro AGAARN CC(C)Nc1cc(Cl)ccc1F 35083577 343127601 /nfs/dbraw/zinc/12/76/01/343127601.db2.gz WLDRSPFHOGPUKE-UHFFFAOYSA-N 0 0 187.645 3.299 50 0 AGAARN CC(C)Nc1ccc(Cl)cc1F 35022666 343127757 /nfs/dbraw/zinc/12/77/57/343127757.db2.gz TYWVKNRTSXSSDC-UHFFFAOYSA-N 0 0 187.645 3.299 50 0 AGAARN Cc1cc2c(Cl)nccc2s1 35269826 343130664 /nfs/dbraw/zinc/13/06/64/343130664.db2.gz JMWVYCBWLOCZAB-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 in-vitro AGAARN Cc1cc(SC(C)(C)C)ccc1N 35278624 343131228 /nfs/dbraw/zinc/13/12/28/343131228.db2.gz CSPFOQLVTBPZLH-UHFFFAOYSA-N 0 0 195.331 3.468 50 0 in-vitro AGAARN CC[C@H](C)Sc1ccc(N)c(C)c1 35278617 343131260 /nfs/dbraw/zinc/13/12/60/343131260.db2.gz BHQBZLMFLIYLKF-VIFPVBQESA-N 0 0 195.331 3.468 50 0 in-vitro AGAARN Cc1ccc(-c2ccccc2)cc1O 35564985 343133167 /nfs/dbraw/zinc/13/31/67/343133167.db2.gz CAPGYRYSLXORFK-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 in-vitro AGAARN CC(C)c1cnc(C(C)C)c(Cl)n1 35882099 343140101 /nfs/dbraw/zinc/14/01/01/343140101.db2.gz BBIWVGIJONRRJB-UHFFFAOYSA-N 0 0 198.697 3.377 50 0 AGAARN CCC(=O)c1c(F)cccc1Cl 36179714 343141670 /nfs/dbraw/zinc/14/16/70/343141670.db2.gz HTMBPXWVGGBDTA-UHFFFAOYSA-N 0 0 186.613 3.072 50 0 in-vitro AGAARN CCCC(=O)c1ccccc1Cl 36179710 343141686 /nfs/dbraw/zinc/14/16/86/343141686.db2.gz FDPBBAUOCMWIAO-UHFFFAOYSA-N 0 0 182.650 3.323 50 0 AGAARN CCCCSc1ccc(O)cc1 36420140 343145214 /nfs/dbraw/zinc/14/52/14/343145214.db2.gz PKUQXIYIBNRPTF-UHFFFAOYSA-N 0 0 182.288 3.284 50 0 AGAARN CC1(C)C(=O)CC[C@H]2CCCC=C21 36438161 343145550 /nfs/dbraw/zinc/14/55/50/343145550.db2.gz OWSVCIYQLHAOCZ-SECBINFHSA-N 0 0 178.275 3.102 50 0 AGAARN CCc1nc2ccc(Cl)cc2o1 36438216 343145571 /nfs/dbraw/zinc/14/55/71/343145571.db2.gz GWVZBQGQQUJCCT-UHFFFAOYSA-N 0 0 181.622 3.044 50 0 in-vitro AGAARN CC1(C)C(=O)CC[C@@H]2CCCC=C21 36438162 343145669 /nfs/dbraw/zinc/14/56/69/343145669.db2.gz OWSVCIYQLHAOCZ-VIFPVBQESA-N 0 0 178.275 3.102 50 0 AGAARN CCc1ccc2cc(OC)ccc2c1 36438308 343145704 /nfs/dbraw/zinc/14/57/04/343145704.db2.gz HTNFZFBCAOZBRK-UHFFFAOYSA-N 0 0 186.254 3.411 50 0 in-vitro AGAARN Cc1cc2cccc(Cl)c2[nH]1 36455861 343146051 /nfs/dbraw/zinc/14/60/51/343146051.db2.gz YIJQQOHTYWFLQH-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN Cc1cc(Cl)cc(C=O)c1Cl 36532838 343146910 /nfs/dbraw/zinc/14/69/10/343146910.db2.gz RIHHQUIEAPKOKR-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 AGAARN CC(C)c1cc(Cl)nc(C(C)C)n1 36755718 343148973 /nfs/dbraw/zinc/14/89/73/343148973.db2.gz VTBIAIVKOAUJGU-UHFFFAOYSA-N 0 0 198.697 3.377 50 0 in-vitro AGAARN CCc1ccc(NCC2CC2)cc1 37118311 343160567 /nfs/dbraw/zinc/16/05/67/343160567.db2.gz KPSULWYVAMOJLW-UHFFFAOYSA-N 0 0 175.275 3.071 50 0 in-vitro AGAARN Cc1c([C@@H](C)O)sc2ccccc12 37180222 343161964 /nfs/dbraw/zinc/16/19/64/343161964.db2.gz HNPXTWCOGLBLHZ-MRVPVSSYSA-N 0 0 192.283 3.263 50 0 in-vitro AGAARN CCCSCC(=O)c1ccccc1 37353424 343165765 /nfs/dbraw/zinc/16/57/65/343165765.db2.gz CDHWYBOWDKPDJI-UHFFFAOYSA-N 0 0 194.299 3.013 50 0 AGAARN CCS[C@@H](C)C(=O)c1ccccc1 37353232 343165783 /nfs/dbraw/zinc/16/57/83/343165783.db2.gz VPBYENPHNLJEMI-VIFPVBQESA-N 0 0 194.299 3.011 50 0 AGAARN CCS[C@H](C)C(=O)c1ccccc1 37353234 343165879 /nfs/dbraw/zinc/16/58/79/343165879.db2.gz VPBYENPHNLJEMI-SECBINFHSA-N 0 0 194.299 3.011 50 0 AGAARN CCC1(O)CCC(C(C)(C)C)CC1 37375643 343166355 /nfs/dbraw/zinc/16/63/55/343166355.db2.gz ZRYBOCPSQCTIDH-UHFFFAOYSA-N 0 0 184.323 3.364 50 0 AGAARN Cc1ccc([C@H](O)C(C)(C)C)cc1 37465646 343169536 /nfs/dbraw/zinc/16/95/36/343169536.db2.gz IPMLKFCCZQQKIS-NSHDSACASA-N 0 0 178.275 3.075 50 0 in-vitro AGAARN Cc1ccc([C@@H](O)C(C)(C)C)cc1 37465648 343169577 /nfs/dbraw/zinc/16/95/77/343169577.db2.gz IPMLKFCCZQQKIS-LLVKDONJSA-N 0 0 178.275 3.075 50 0 in-vitro AGAARN CC(C)c1c[nH]c2ccccc12 37625182 343172290 /nfs/dbraw/zinc/17/22/90/343172290.db2.gz ZFDQHODXVZRPFG-UHFFFAOYSA-N 0 0 159.232 3.291 50 0 in-vitro AGAARN CC(=O)Cc1cccc(C(C)(C)C)c1 37593992 343172485 /nfs/dbraw/zinc/17/24/85/343172485.db2.gz FGAFKGGYMFTPPH-UHFFFAOYSA-N 0 0 190.286 3.116 50 0 AGAARN Cc1cccc2c1C(=O)c1ccccc1-2 37629068 343173001 /nfs/dbraw/zinc/17/30/01/343173001.db2.gz POMQQLMTQXTWLP-UHFFFAOYSA-N 0 0 194.233 3.206 50 0 in-vitro AGAARN Cc1cccc2c1S[C@H](C)CC2=O 37665866 343173224 /nfs/dbraw/zinc/17/32/24/343173224.db2.gz CVEUXQJOLACEEO-MRVPVSSYSA-N 0 0 192.283 3.062 50 0 AGAARN CC(=O)CCSc1ccccc1C 37666107 343173231 /nfs/dbraw/zinc/17/32/31/343173231.db2.gz JOIKFAHOSVWZCG-UHFFFAOYSA-N 0 0 194.299 3.066 50 0 AGAARN Cc1c(N)cccc1CSC(C)C 37685533 343173786 /nfs/dbraw/zinc/17/37/86/343173786.db2.gz ZMHDEGPQOFBTNS-UHFFFAOYSA-N 0 0 195.331 3.219 50 0 in-vitro AGAARN CC(C)SCC(=O)c1ccccc1 37687533 343174130 /nfs/dbraw/zinc/17/41/30/343174130.db2.gz YCKRTJJSPSXWSZ-UHFFFAOYSA-N 0 0 194.299 3.011 50 0 AGAARN Cc1nc(C(C)(C)C)nc(Cl)c1C 37947837 343182489 /nfs/dbraw/zinc/18/24/89/343182489.db2.gz PNMJMLUNNXAYOK-UHFFFAOYSA-N 0 0 198.697 3.044 50 0 in-vitro AGAARN Nc1ccc(F)c(-c2ccccc2)c1 38212663 343185529 /nfs/dbraw/zinc/18/55/29/343185529.db2.gz KGHJSTHVTOSNLM-UHFFFAOYSA-N 0 0 187.217 3.075 50 0 AGAARN Cc1cc(Cl)c(C)c(Cl)n1 38220545 343185578 /nfs/dbraw/zinc/18/55/78/343185578.db2.gz YGUQXFNMLHUBNR-UHFFFAOYSA-N 0 0 176.046 3.005 50 0 in-vitro AGAARN O=C1CCC[C@@H](C2CCCCC2)C1 38266128 343186145 /nfs/dbraw/zinc/18/61/45/343186145.db2.gz CANCZANBFBDGQT-LLVKDONJSA-N 0 0 180.291 3.326 50 0 AGAARN O=C1CCC[C@H](C2CCCCC2)C1 38266130 343186156 /nfs/dbraw/zinc/18/61/56/343186156.db2.gz CANCZANBFBDGQT-NSHDSACASA-N 0 0 180.291 3.326 50 0 AGAARN Cc1ccc2[nH]ccc2c1Cl 38337528 343187501 /nfs/dbraw/zinc/18/75/01/343187501.db2.gz PVHWNOJOJCOGOK-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 AGAARN Cc1ccc2cc(Cl)ncc2c1 38537027 343188931 /nfs/dbraw/zinc/18/89/31/343188931.db2.gz OZGPSMOHOBPNJI-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN COC1=NC(C)=CC(C)=C(C)C=C1C 38823966 343191032 /nfs/dbraw/zinc/19/10/32/343191032.db2.gz YYTIJTZLPIILOG-UHFFFAOYSA-N 0 0 191.274 3.231 50 0 AGAARN Cc1[nH]nc(-c2ccccc2)c1Cl 38855641 343191072 /nfs/dbraw/zinc/19/10/72/343191072.db2.gz JAOMICJGLIWHPJ-UHFFFAOYSA-N 0 0 192.649 3.039 50 0 AGAARN Cc1nc2cccc(Cl)c2s1 39038846 343193272 /nfs/dbraw/zinc/19/32/72/343193272.db2.gz DWIIVWLIRYTDOW-UHFFFAOYSA-N 0 0 183.663 3.258 50 0 AGAARN Cc1cc(O)cc(C)c1C(C)C 39103969 343198949 /nfs/dbraw/zinc/19/89/49/343198949.db2.gz HTJQXVJRONQICG-UHFFFAOYSA-N 0 0 164.248 3.132 50 0 AGAARN CC(C)[C@H]1CCc2ccccc2N1 39104868 343199163 /nfs/dbraw/zinc/19/91/63/343199163.db2.gz QTMOXLMMSRXXGQ-LLVKDONJSA-N 0 0 175.275 3.069 50 0 AGAARN Cc1csc(C)c1Br 39117587 343201930 /nfs/dbraw/zinc/20/19/30/343201930.db2.gz FJAWMIOGPDVYID-UHFFFAOYSA-N 0 0 191.093 3.127 50 0 AGAARN Cc1cc2ccccc2c(N)c1C 39119014 343202176 /nfs/dbraw/zinc/20/21/76/343202176.db2.gz HYYHZKJOMGKDEI-UHFFFAOYSA-N 0 0 171.243 3.039 50 0 AGAARN Cc1cccc(-c2ccccc2)c1O 39119213 343202232 /nfs/dbraw/zinc/20/22/32/343202232.db2.gz PGJXFACHLLIKFG-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN CC1(c2ccccc2)CCC(=O)CC1 39188462 343205441 /nfs/dbraw/zinc/20/54/41/343205441.db2.gz XPRFFLCYHYODMZ-UHFFFAOYSA-N 0 0 188.270 3.087 50 0 AGAARN Cc1cnc(-c2ccccc2)cc1C 39203209 343205779 /nfs/dbraw/zinc/20/57/79/343205779.db2.gz LMGVDGBKURRIHA-UHFFFAOYSA-N 0 0 183.254 3.365 50 0 AGAARN Cc1cccc(Oc2ccccc2)c1N 39202353 343205880 /nfs/dbraw/zinc/20/58/80/343205880.db2.gz UIYWSRILONNTRY-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 in-vitro AGAARN Cc1c(Cl)ccc(C=O)c1Cl 39213015 343206418 /nfs/dbraw/zinc/20/64/18/343206418.db2.gz JSGYCLCLCVBLLV-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 AGAARN CC1=CC[C@H](C[C@@H]2CCCO2)CC1 39247190 343208003 /nfs/dbraw/zinc/20/80/03/343208003.db2.gz TYUJHJFKMAIWDK-RYUDHWBXSA-N 0 0 180.291 3.302 50 0 AGAARN CC1=CC[C@@H](C[C@H]2CCCO2)CC1 39247193 343208082 /nfs/dbraw/zinc/20/80/82/343208082.db2.gz TYUJHJFKMAIWDK-VXGBXAGGSA-N 0 0 180.291 3.302 50 0 AGAARN CC1=CC[C@H](C[C@H]2CCCO2)CC1 39247192 343208137 /nfs/dbraw/zinc/20/81/37/343208137.db2.gz TYUJHJFKMAIWDK-NWDGAFQWSA-N 0 0 180.291 3.302 50 0 AGAARN Cc1cc(O)cc(-c2ccccc2)c1 39249373 343208145 /nfs/dbraw/zinc/20/81/45/343208145.db2.gz BRDBTVDUEPOHFO-UHFFFAOYSA-N 0 0 184.238 3.368 50 0 AGAARN CC1=CC[C@@H](C[C@@H]2CCCO2)CC1 39247191 343208249 /nfs/dbraw/zinc/20/82/49/343208249.db2.gz TYUJHJFKMAIWDK-NEPJUHHUSA-N 0 0 180.291 3.302 50 0 AGAARN Cc1nc2cc(C(C)(C)C)ccc2o1 39251528 343208450 /nfs/dbraw/zinc/20/84/50/343208450.db2.gz MMUQIBNMAXABSM-UHFFFAOYSA-N 0 0 189.258 3.434 50 0 in-vitro AGAARN Cc1ccnc2ccc(Cl)cc12 39258918 343208851 /nfs/dbraw/zinc/20/88/51/343208851.db2.gz NPPPLXJXZOCDHJ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1cc(Cl)c(Cl)cc1O 39259364 343208962 /nfs/dbraw/zinc/20/89/62/343208962.db2.gz YPWZTDHXTALQBZ-UHFFFAOYSA-N 0 0 177.030 3.007 50 0 AGAARN CC(C)c1cc(Cl)ccc1N 39261945 343208996 /nfs/dbraw/zinc/20/89/96/343208996.db2.gz KTOBPSWMBPNPCG-UHFFFAOYSA-N 0 0 169.655 3.046 50 0 in-vitro AGAARN CC(C)c1ccc(N)c(Cl)c1 39261948 343209119 /nfs/dbraw/zinc/20/91/19/343209119.db2.gz PLNPTWCBWDTKLR-UHFFFAOYSA-N 0 0 169.655 3.046 50 0 AGAARN CCc1cc(Br)cs1 39291202 343210201 /nfs/dbraw/zinc/21/02/01/343210201.db2.gz WQAHNJBJOOVOIQ-UHFFFAOYSA-N 0 0 191.093 3.073 50 0 AGAARN CC(C)n1c(Cl)nc2ccccc21 39384342 343211526 /nfs/dbraw/zinc/21/15/26/343211526.db2.gz MAVNZJBNKICAAC-UHFFFAOYSA-N 0 0 194.665 3.271 50 0 AGAARN COc1cccc(CC=C(C)C)c1 39476417 343212957 /nfs/dbraw/zinc/21/29/57/343212957.db2.gz YYOGXZOAGZPGDB-UHFFFAOYSA-N 0 0 176.259 3.204 50 0 AGAARN CC1(C)Cc2ccc(Cl)cc2O1 39604122 343213223 /nfs/dbraw/zinc/21/32/23/343213223.db2.gz SWTJGRNSQWJYMD-UHFFFAOYSA-N 0 0 182.650 3.054 50 0 AGAARN CC1(C)CNc2cccc(Cl)c21 39947641 343214443 /nfs/dbraw/zinc/21/44/43/343214443.db2.gz LMZKHSQQRCFDCU-UHFFFAOYSA-N 0 0 181.666 3.043 50 0 in-vitro AGAARN CC(C)Oc1cccc(OC(C)C)c1 39946813 343214461 /nfs/dbraw/zinc/21/44/61/343214461.db2.gz REKFSOLBSHAFDG-UHFFFAOYSA-N 0 0 194.274 3.261 50 0 AGAARN CCC(=O)Nc1cccc(C(C)C)c1 40160083 343215517 /nfs/dbraw/zinc/21/55/17/343215517.db2.gz HLYUCWQGFSEKML-UHFFFAOYSA-N 0 0 191.274 3.159 50 0 AGAARN Cc1ccc2ccnc(Cl)c2c1 40845040 343223072 /nfs/dbraw/zinc/22/30/72/343223072.db2.gz FBQJSTRRHBTMMQ-UHFFFAOYSA-N 0 0 177.634 3.197 50 0 in-vitro AGAARN Cc1ccc2[nH]c(C3CCC3)nc2c1 41043047 343226194 /nfs/dbraw/zinc/22/61/94/343226194.db2.gz XTEYRXWKEWIXHH-UHFFFAOYSA-N 0 0 186.258 3.139 50 0 AGAARN Cc1ccc(-c2ccc(C)c(N)c2)o1 41048881 343227099 /nfs/dbraw/zinc/22/70/99/343227099.db2.gz HKJNDMKMESONOK-UHFFFAOYSA-N 0 0 187.242 3.146 50 0 in-vitro AGAARN Cc1cccc(NCC(C)(C)C)c1 41051065 343227514 /nfs/dbraw/zinc/22/75/14/343227514.db2.gz XEGDRAJUSFMLGS-UHFFFAOYSA-N 0 0 177.291 3.453 50 0 AGAARN CC(C)[C@@H]1CC(=O)c2ccccc21 41198875 343231404 /nfs/dbraw/zinc/23/14/04/343231404.db2.gz HGKUHNKHAFJFPW-NSHDSACASA-N 0 0 174.243 3.013 50 0 in-vitro AGAARN CC(C)[C@H]1CC(=O)c2ccccc21 41198877 343231582 /nfs/dbraw/zinc/23/15/82/343231582.db2.gz HGKUHNKHAFJFPW-LLVKDONJSA-N 0 0 174.243 3.013 50 0 in-vitro AGAARN CCCC(=O)c1cc(Cl)ccc1O 41209587 343232846 /nfs/dbraw/zinc/23/28/46/343232846.db2.gz FRMGZNAZYJCRPV-UHFFFAOYSA-N 0 0 198.649 3.028 50 0 AGAARN Cc1ccsc1-c1cccc(N)c1 42735966 343248923 /nfs/dbraw/zinc/24/89/23/343248923.db2.gz QNCJNTPOWOJYMV-UHFFFAOYSA-N 0 0 189.283 3.306 50 0 AGAARN CC[C@H](C)c1ccc(OC)c(C=O)c1 42784130 343249855 /nfs/dbraw/zinc/24/98/55/343249855.db2.gz RUNRWJJIDVWRIQ-VIFPVBQESA-N 0 0 192.258 3.021 50 0 in-vitro AGAARN CC[C@H](C)c1cc(C=O)ccc1OC 42784101 343249857 /nfs/dbraw/zinc/24/98/57/343249857.db2.gz ICBNYMVJDIRCDW-VIFPVBQESA-N 0 0 192.258 3.021 50 0 AGAARN CCCC(CCC)C(=O)c1ncco1 43210546 343250510 /nfs/dbraw/zinc/25/05/10/343250510.db2.gz MYOKYMZQUXDWIG-UHFFFAOYSA-N 0 0 195.262 3.074 50 0 AGAARN Cc1nc2c(C)c(C)ccc2s1 43220513 343250532 /nfs/dbraw/zinc/25/05/32/343250532.db2.gz XUKYAGRJUUZOCZ-UHFFFAOYSA-N 0 0 177.272 3.222 50 0 in-vitro AGAARN CCCCC(=O)c1ccnc(Cl)c1 43210597 343250537 /nfs/dbraw/zinc/25/05/37/343250537.db2.gz HRCOUUGWAXCTQP-UHFFFAOYSA-N 0 0 197.665 3.108 50 0 AGAARN CCCCNc1cccc(F)c1C 43319683 343251084 /nfs/dbraw/zinc/25/10/84/343251084.db2.gz HUHJVLUBPYIRFB-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 AGAARN CC[C@H](C)Nc1cccc(F)c1C 43319703 343251113 /nfs/dbraw/zinc/25/11/13/343251113.db2.gz XHRCGRBTKMSFCO-QMMMGPOBSA-N 0 0 181.254 3.345 50 0 AGAARN Cc1c(F)cccc1NC1CCCC1 43319385 343251372 /nfs/dbraw/zinc/25/13/72/343251372.db2.gz PSUMWWBPIIDVME-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN Cc1c(C=O)cccc1-c1ccccc1 43502292 343252797 /nfs/dbraw/zinc/25/27/97/343252797.db2.gz IFMFMTSKMLYKOB-UHFFFAOYSA-N 0 0 196.249 3.475 50 0 in-vitro AGAARN CC1=CCC[C@@]2(CC[C@@H](C)CO2)C1 43763293 343259192 /nfs/dbraw/zinc/25/91/92/343259192.db2.gz UBDJPPXBXBGYSN-VXGBXAGGSA-N 0 0 180.291 3.302 50 0 AGAARN CCc1ccc(Br)s1 44120941 343260917 /nfs/dbraw/zinc/26/09/17/343260917.db2.gz HYRYQZIGBWDHAD-UHFFFAOYSA-N 0 0 191.093 3.073 50 0 AGAARN CCCCCCC1=NCCCS1 44122655 343260936 /nfs/dbraw/zinc/26/09/36/343260936.db2.gz WOFRGLIDDQOOFG-UHFFFAOYSA-N 0 0 185.336 3.492 50 0 AGAARN Cc1cccc(C)c1Oc1ccncc1 44124664 343260988 /nfs/dbraw/zinc/26/09/88/343260988.db2.gz OMKBWGUTXMSDFK-UHFFFAOYSA-N 0 0 199.253 3.491 50 0 AGAARN Cc1ccc([C@@H]2C=CCCC2)cn1 45028387 343270441 /nfs/dbraw/zinc/27/04/41/343270441.db2.gz WAZNOSRDMRPCON-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccc([C@H]2C=CCCC2)cn1 45028386 343270445 /nfs/dbraw/zinc/27/04/45/343270445.db2.gz WAZNOSRDMRPCON-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cccnc1[C@@H]1C=CCCC1 45028379 343270460 /nfs/dbraw/zinc/27/04/60/343270460.db2.gz DISKJQCEDBBWOL-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccc([C@@H]2C=CCCC2)nc1 45028375 343270472 /nfs/dbraw/zinc/27/04/72/343270472.db2.gz NPAWOQXIVDLAQL-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccc(-c2ccsc2)cn1 45028398 343270521 /nfs/dbraw/zinc/27/05/21/343270521.db2.gz RHDVNMOVUHKSKJ-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN CC(C)[C@]1(C)C=CC=CC(C)(C)C1=O 45028037 343270541 /nfs/dbraw/zinc/27/05/41/343270541.db2.gz OSYWVNIACHVUEX-ZDUSSCGKSA-N 0 0 192.302 3.370 50 0 AGAARN Cc1cccc([C@@H]2C=CCCC2)n1 45028373 343270602 /nfs/dbraw/zinc/27/06/02/343270602.db2.gz ZSNPJUFIKVIOFC-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cccnc1[C@H]1C=CCCC1 45028378 343270563 /nfs/dbraw/zinc/27/05/63/343270563.db2.gz DISKJQCEDBBWOL-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccc(-c2ccsc2)nc1 45028393 343270565 /nfs/dbraw/zinc/27/05/65/343270565.db2.gz UXJGBSHKYRDOPU-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1ccc([C@H]2C=CCCC2)nc1 45028374 343270569 /nfs/dbraw/zinc/27/05/69/343270569.db2.gz NPAWOQXIVDLAQL-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1ccnc([C@H]2C=CCCC2)c1 45028376 343270577 /nfs/dbraw/zinc/27/05/77/343270577.db2.gz AOAGBWFKRQVCIR-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cc([C@@H]2C=CCCC2)ccn1 45028389 343270593 /nfs/dbraw/zinc/27/05/93/343270593.db2.gz QWMKDIZYMOJOPB-LLVKDONJSA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cc([C@H]2C=CCCC2)ccn1 45028388 343270601 /nfs/dbraw/zinc/27/06/01/343270601.db2.gz QWMKDIZYMOJOPB-NSHDSACASA-N 0 0 173.259 3.214 50 0 AGAARN Cc1cc(-c2ccsc2)ccn1 45028399 343270613 /nfs/dbraw/zinc/27/06/13/343270613.db2.gz AAGUFRGVBBFNRD-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1cccc(-c2ccsc2)n1 45028392 343270629 /nfs/dbraw/zinc/27/06/29/343270629.db2.gz KEAGSBLOEKQHGT-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN Cc1cccnc1-c1ccsc1 45028395 343270634 /nfs/dbraw/zinc/27/06/34/343270634.db2.gz VDZJAWRJBIFHLK-UHFFFAOYSA-N 0 0 175.256 3.119 50 0 AGAARN CC1=CC=CC=Cc2occc21 45070849 343271152 /nfs/dbraw/zinc/27/11/52/343271152.db2.gz GXSGZMFMXSPQJQ-UHFFFAOYSA-N 0 0 158.200 3.266 50 0 AGAARN O=C1C[C@H]2CCCCC[C@@]3(C=C[C@H]13)C2 45072142 343271243 /nfs/dbraw/zinc/27/12/43/343271243.db2.gz XJPGYRKQNNNZPS-NQBHXWOUSA-N 0 0 190.286 3.102 50 0 AGAARN Cc1nc2c(C(C)(C)C)cccc2[nH]1 45238423 343271925 /nfs/dbraw/zinc/27/19/25/343271925.db2.gz FYLROOGGKDUUNU-UHFFFAOYSA-N 0 0 188.274 3.169 50 0 AGAARN Cc1cc(NCC(C)C)ccc1F 45796043 343272345 /nfs/dbraw/zinc/27/23/45/343272345.db2.gz BZZOBLBLOKTCJY-UHFFFAOYSA-N 0 0 181.254 3.202 50 0 AGAARN CCC(=O)c1cc(Cl)ccc1C 49805798 343276919 /nfs/dbraw/zinc/27/69/19/343276919.db2.gz VWJBDJMIASDRMJ-UHFFFAOYSA-N 0 0 182.650 3.241 50 0 AGAARN CCc1cccc(C)c1Br 49811938 343277301 /nfs/dbraw/zinc/27/73/01/343277301.db2.gz KOJNEAZHYRZOPM-UHFFFAOYSA-N 0 0 199.091 3.320 50 0 AGAARN CCC(=O)CSc1ccccc1C 50182037 343279567 /nfs/dbraw/zinc/27/95/67/343279567.db2.gz AEQDOIPMETZNOU-UHFFFAOYSA-N 0 0 194.299 3.066 50 0 AGAARN Cc1cccc2c1CCC[C@@H]2C 57988959 343338148 /nfs/dbraw/zinc/33/81/48/343338148.db2.gz BMADLDGHUBLVMQ-JTQLQIEISA-N 0 0 160.260 3.435 50 0 in-vitro AGAARN Cc1cccc(C)c1C(F)(F)F 59194951 343343111 /nfs/dbraw/zinc/34/31/11/343343111.db2.gz BGURHJHQZVSCHL-UHFFFAOYSA-N 0 0 174.165 3.322 50 0 AGAARN Fc1cccc2c3c([nH]c12)CCCC3 59282515 343343624 /nfs/dbraw/zinc/34/36/24/343343624.db2.gz YDEBGDVKCIHQHJ-UHFFFAOYSA-N 0 0 189.233 3.186 50 0 AGAARN CCCc1ccccc1Br 59290354 343343634 /nfs/dbraw/zinc/34/36/34/343343634.db2.gz SRXJZMLETPOSSJ-UHFFFAOYSA-N 0 0 199.091 3.402 50 0 AGAARN Cc1ccc(C=O)c(Cl)c1Cl 59467059 343345072 /nfs/dbraw/zinc/34/50/72/343345072.db2.gz FYLGSVWGWPLXGK-UHFFFAOYSA-N 0 0 189.041 3.114 50 0 in-vitro AGAARN CCC(F)(F)c1ccccc1 59499414 343345398 /nfs/dbraw/zinc/34/53/98/343345398.db2.gz MLVUDABJOWVGGC-UHFFFAOYSA-N 0 0 156.175 3.188 50 0 in-vitro AGAARN CCCCC1=CC=CC1 59651141 343346517 /nfs/dbraw/zinc/34/65/17/343346517.db2.gz FTFYDDRPCCMKBT-UHFFFAOYSA-N 0 0 122.211 3.063 50 0 in-vitro AGAARN CCOc1ccc(Cl)c(C)c1 59692321 343346796 /nfs/dbraw/zinc/34/67/96/343346796.db2.gz HNTNIOOVEQSIGD-UHFFFAOYSA-N 0 0 170.639 3.047 50 0 AGAARN CC1=CC(C)(C)C(C)=C1C 59683042 343346817 /nfs/dbraw/zinc/34/68/17/343346817.db2.gz ICWJGNMBERNILD-UHFFFAOYSA-N 0 0 136.238 3.309 50 0 in-vitro AGAARN CCOc1cc(Cl)cc(Cl)c1 60036080 343349979 /nfs/dbraw/zinc/34/99/79/343349979.db2.gz BDXDLSKBSVVCKD-UHFFFAOYSA-N 0 0 191.057 3.392 50 0 AGAARN CCC(=O)c1ccc(Cl)cc1F 60122501 343350981 /nfs/dbraw/zinc/35/09/81/343350981.db2.gz DKKIZMJWBRRHOG-UHFFFAOYSA-N 0 0 186.613 3.072 50 0 AGAARN C[C@H](c1ccccc1)C(F)(F)F 60247695 343352100 /nfs/dbraw/zinc/35/21/00/343352100.db2.gz LXYXDDCJRHYYKF-SSDOTTSWSA-N 0 0 174.165 3.352 50 0 AGAARN CCC(CC)C(C)C 60262596 343352719 /nfs/dbraw/zinc/35/27/19/343352719.db2.gz DUPUVYJQZSLSJB-UHFFFAOYSA-N 0 0 114.232 3.079 50 0 in-vitro AGAARN CCCC(C)CCC 60262618 343352869 /nfs/dbraw/zinc/35/28/69/343352869.db2.gz CHBAWFGIXDBEBT-UHFFFAOYSA-N 0 0 114.232 3.223 50 0 in-vitro AGAARN Cc1cc(C)cc([C@H]2CCCC2=O)c1 60710723 343354129 /nfs/dbraw/zinc/35/41/29/343354129.db2.gz SSCFSWPCUPNIJY-GFCCVEGCSA-N 0 0 188.270 3.140 50 0 in-vitro AGAARN CCCCNc1ccc(F)c(C)c1 61096764 343355180 /nfs/dbraw/zinc/35/51/80/343355180.db2.gz IKMQNBCJWBXWIY-UHFFFAOYSA-N 0 0 181.254 3.346 50 0 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3.153 50 0 in-vitro AGAARN CCCCCC(F)(F)F 64370145 343406914 /nfs/dbraw/zinc/40/69/14/343406914.db2.gz XRKOOHTZZDPJNE-UHFFFAOYSA-N 0 0 140.148 3.129 50 0 in-vitro AGAARN Cc1cc(Cl)c(F)c(Cl)c1 64220107 343407169 /nfs/dbraw/zinc/40/71/69/343407169.db2.gz VLNNDMIUOQYDOX-UHFFFAOYSA-N 0 0 179.021 3.441 50 0 AGAARN CC1(C)CC=C(Br)CC1 63363110 343407272 /nfs/dbraw/zinc/40/72/72/343407272.db2.gz DHKVINDPKZRTAJ-UHFFFAOYSA-N 0 0 189.096 3.475 50 0 in-vitro AGAARN CC(C)[C@H]1C=C[C@H](C)CC1 64633690 343407575 /nfs/dbraw/zinc/40/75/75/343407575.db2.gz WHNGPXQYYRWQAS-UWVGGRQHSA-N 0 0 138.254 3.245 50 0 in-vitro AGAARN Cc1ccc(-c2ccsc2)cc1O 65340206 343408094 /nfs/dbraw/zinc/40/80/94/343408094.db2.gz MDVHSMWBDGKXHV-UHFFFAOYSA-N 0 0 190.267 3.429 50 0 AGAARN CCc1cc(C)cc(Br)c1 65356634 343408144 /nfs/dbraw/zinc/40/81/44/343408144.db2.gz GHSIXUBBYMWOOU-UHFFFAOYSA-N 0 0 199.091 3.320 50 0 AGAARN Cc1cc(C)cc(C(F)(F)F)c1 65356623 343408250 /nfs/dbraw/zinc/40/82/50/343408250.db2.gz VGOVHJVQCKHLTN-UHFFFAOYSA-N 0 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178.128 3.077 50 0 AGAARN Cc1ccc(C(C)(F)F)cc1F 66330540 343409938 /nfs/dbraw/zinc/40/99/38/343409938.db2.gz YHDDLAXSGOTLOO-UHFFFAOYSA-N 0 0 174.165 3.246 50 0 AGAARN CCc1ccc(C(F)(F)F)cc1 66329355 343409945 /nfs/dbraw/zinc/40/99/45/343409945.db2.gz IHHXYTIKYUHTQU-UHFFFAOYSA-N 0 0 174.165 3.268 50 0 in-vitro AGAARN Cc1ccc(F)c(C(F)(F)F)c1F 66330496 343409953 /nfs/dbraw/zinc/40/99/53/343409953.db2.gz ZDLOUOMJKONEAP-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN CC(F)(F)c1c(F)cccc1F 66330533 343409975 /nfs/dbraw/zinc/40/99/75/343409975.db2.gz KTRFARQLXKMSPA-UHFFFAOYSA-N 0 0 178.128 3.077 50 0 AGAARN Cc1c(C(F)(F)F)ccc(F)c1F 66329351 343409977 /nfs/dbraw/zinc/40/99/77/343409977.db2.gz HZYOJMACVRFOHY-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN CC(F)(F)c1c(F)cc(F)cc1F 66330555 343410190 /nfs/dbraw/zinc/41/01/90/343410190.db2.gz NEUJLUFALXXWLP-UHFFFAOYSA-N 0 0 196.118 3.216 50 0 AGAARN CC(F)(F)c1c(F)ccc(F)c1F 66330556 343410208 /nfs/dbraw/zinc/41/02/08/343410208.db2.gz UPYWZWWKWDATNZ-UHFFFAOYSA-N 0 0 196.118 3.216 50 0 AGAARN CCC(F)(F)c1ccc(F)c(F)c1 66330578 343410347 /nfs/dbraw/zinc/41/03/47/343410347.db2.gz NPNATBKCOMMLGC-UHFFFAOYSA-N 0 0 192.155 3.467 50 0 AGAARN Cc1ccc(C(F)(F)F)cc1F 67794615 343410764 /nfs/dbraw/zinc/41/07/64/343410764.db2.gz MOTVIUSOANTTID-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 AGAARN Cc1cc(Cl)cc(F)c1Cl 67794451 343410859 /nfs/dbraw/zinc/41/08/59/343410859.db2.gz PWAYODKBROAKBF-UHFFFAOYSA-N 0 0 179.021 3.441 50 0 in-vitro AGAARN CC(C)Nc1ncc(C(C)C)s1 67351060 343410871 /nfs/dbraw/zinc/41/08/71/343410871.db2.gz RAVLAOSIWPCFRL-UHFFFAOYSA-N 0 0 184.308 3.087 50 0 AGAARN Cc1ccc(F)c(C(F)(F)F)c1 67800050 343411165 /nfs/dbraw/zinc/41/11/65/343411165.db2.gz RCMIVPNJRBRFCM-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 in-vitro AGAARN Cc1ccc(C)c(C(F)(F)F)c1 67800062 343411264 /nfs/dbraw/zinc/41/12/64/343411264.db2.gz RIKQFBGCNQAHBO-UHFFFAOYSA-N 0 0 174.165 3.322 50 0 AGAARN Cc1ccc(C(F)(F)F)c(C)c1 67800060 343411342 /nfs/dbraw/zinc/41/13/42/343411342.db2.gz MMNSBYZZXGPGEK-UHFFFAOYSA-N 0 0 174.165 3.322 50 0 AGAARN Cc1cc(F)c(C(F)(F)F)cc1F 67800076 343411345 /nfs/dbraw/zinc/41/13/45/343411345.db2.gz RSZRFFOQSRYXIK-UHFFFAOYSA-N 0 0 196.118 3.292 50 0 AGAARN Cc1cccc(F)c1C(F)(F)F 67800051 343411358 /nfs/dbraw/zinc/41/13/58/343411358.db2.gz BDRSGTNFYVPJFJ-UHFFFAOYSA-N 0 0 178.128 3.153 50 0 AGAARN CC(C)Oc1cccc(Cl)c1 70233493 343484776 /nfs/dbraw/zinc/48/47/76/343484776.db2.gz AFWVPEIKHRWQMM-UHFFFAOYSA-N 0 0 170.639 3.127 50 0 in-vitro AGAARN C[C@H](O)CCCCCc1ccccc1 70770812 343530748 /nfs/dbraw/zinc/53/07/48/343530748.db2.gz JAMXBYPXXIAEQV-LBPRGKRZSA-N 0 0 192.302 3.170 50 0 AGAARN CCCCCN(C#N)CCCCC 71196136 343551253 /nfs/dbraw/zinc/55/12/53/343551253.db2.gz OFRCZCKKTQOAIL-UHFFFAOYSA-N 0 0 182.311 3.150 50 0 AGAARN CC[C@H](C)[C@H](C)CC 71405230 343552419 /nfs/dbraw/zinc/55/24/19/343552419.db2.gz RNTWWGNZUXGTAX-OCAPTIKFSA-N 0 0 114.232 3.079 50 0 AGAARN CCC(=O)c1ccc(O)c(C(C)C)c1 71455731 343552738 /nfs/dbraw/zinc/55/27/38/343552738.db2.gz VDZMZKQRWKSVQF-UHFFFAOYSA-N 0 0 192.258 3.108 50 0 AGAARN CC1(C)CNc2ccc(Cl)cc21 71484950 343553613 /nfs/dbraw/zinc/55/36/13/343553613.db2.gz OTLDGWKRGSUXLP-UHFFFAOYSA-N 0 0 181.666 3.043 50 0 in-vitro AGAARN CC1=Cc2cc3c(cc2C1)CCC3 71609914 343557050 /nfs/dbraw/zinc/55/70/50/343557050.db2.gz AHMSERHYRMNFKO-UHFFFAOYSA-N 0 0 170.255 3.135 50 0 AGAARN Cc1cc(Cl)n(C2CCCCC2)n1 71773253 343557483 /nfs/dbraw/zinc/55/74/83/343557483.db2.gz QGARAIUIRLLFRO-UHFFFAOYSA-N 0 0 198.697 3.350 50 0 AGAARN CC1=CC[C@H](C(C)C)CC1 71768119 343557497 /nfs/dbraw/zinc/55/74/97/343557497.db2.gz FAMJUFMHYAFYNU-JTQLQIEISA-N 0 0 138.254 3.389 50 0 biogenic,in-vitro AGAARN CC[C@@]1(C)CCc2ccccc2C1=O 71773280 343557664 /nfs/dbraw/zinc/55/76/64/343557664.db2.gz QTXDHDMDTNNZQJ-ZDUSSCGKSA-N 0 0 188.270 3.232 50 0 AGAARN CC1=CC=CC=C(C)CC1 71785606 343557803 /nfs/dbraw/zinc/55/78/03/343557803.db2.gz SZDZVDKUUQDQJO-UHFFFAOYSA-N 0 0 134.222 3.229 50 0 AGAARN C[C@H]1CCC[C@@H]2[C@@H](C)[C@]12C 71785552 343557963 /nfs/dbraw/zinc/55/79/63/343557963.db2.gz 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344956499 /nfs/dbraw/zinc/95/64/99/344956499.db2.gz CLQUDBAMGLAMLC-UHFFFAOYSA-N 0 0 144.645 3.319 50 0 AGAARN Cc1ccc(F)c(C(F)F)c1F 263625001 344956934 /nfs/dbraw/zinc/95/69/34/344956934.db2.gz VXJWUZLASBFFNK-UHFFFAOYSA-N 0 0 178.128 3.211 50 0 AGAARN Cc1ccc(N)c2c1C(C)(C)C[C@H]2C 306501098 345375153 /nfs/dbraw/zinc/37/51/53/345375153.db2.gz QMRHNIUYBHBJBR-SECBINFHSA-N 0 0 189.302 3.362 50 0 AGAARN Cc1ccc(N)c2c1C(C)(C)C[C@@H]2C 306501099 345375473 /nfs/dbraw/zinc/37/54/73/345375473.db2.gz QMRHNIUYBHBJBR-VIFPVBQESA-N 0 0 189.302 3.362 50 0 AGAARN c1cc(-c2cnco2)c2occc2c1 602993626 346949718 /nfs/dbraw/zinc/94/97/18/346949718.db2.gz BEUNQVAAKHZUER-UHFFFAOYSA-N 0 0 185.182 3.088 50 0 AGAARN c1cncc(-c2cc3ccccc3[nH]2)c1 50695 351268242 /nfs/dbraw/zinc/26/82/42/351268242.db2.gz KDWAJWXWMMNKHA-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1ccc2oc(-c3ccncc3)cc2c1 2007 351268254 /nfs/dbraw/zinc/26/82/54/351268254.db2.gz LGTULKCVKOMQDR-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 in-man AGAARN c1ccc(-c2cc3ccccc3[nH]2)nc1 50716 351268388 /nfs/dbraw/zinc/26/83/88/351268388.db2.gz OLGGLCIDAMICTA-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1csc(Cc2cccs2)c1 54866 351269208 /nfs/dbraw/zinc/26/92/08/351269208.db2.gz JZSRHKOFXIACDX-UHFFFAOYSA-N 0 0 180.297 3.400 50 0 AGAARN CC[C@@H](C)c1ccc(NC(C)=O)cc1 60683 351269388 /nfs/dbraw/zinc/26/93/88/351269388.db2.gz JKXFRPRYOUDIED-SECBINFHSA-N 0 0 191.274 3.159 50 0 AGAARN c1ccc2c(c1)NC1(CCCCC1)N2 97479 351269806 /nfs/dbraw/zinc/26/98/06/351269806.db2.gz YWEQCYWQCBWFMN-UHFFFAOYSA-N 0 0 188.274 3.184 50 0 AGAARN c1ccc(-c2nc3ccccc3o2)cc1 127692 351270315 /nfs/dbraw/zinc/27/03/15/351270315.db2.gz FIISKTXZUZBTRC-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 in-vitro AGAARN c1csc(-c2cccs2)c1 108094 351270332 /nfs/dbraw/zinc/27/03/32/351270332.db2.gz OHZAHWOAMVVGEL-UHFFFAOYSA-N 0 0 166.270 3.477 50 0 in-vitro AGAARN O=Cc1ccc(-c2ccccc2)s1 158687 351271600 /nfs/dbraw/zinc/27/16/00/351271600.db2.gz APWHJDHTLFVWSQ-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN Oc1ccc(Oc2ccccc2)cc1 158246 351271617 /nfs/dbraw/zinc/27/16/17/351271617.db2.gz ZSBDGXGICLIJGD-UHFFFAOYSA-N 0 0 186.210 3.185 50 0 in-vitro AGAARN OCc1csc2ccc(Cl)cc12 158482 351271630 /nfs/dbraw/zinc/27/16/30/351271630.db2.gz PUSCUZZEDIEHOQ-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 in-vitro AGAARN Oc1ccc(SC(F)(F)F)cc1 164905 351272411 /nfs/dbraw/zinc/27/24/11/351272411.db2.gz YYCPTWHVKSATQK-UHFFFAOYSA-N 0 0 194.177 3.004 50 0 in-vitro AGAARN O=Cc1ccc(-c2cccs2)cc1 158701 351272607 /nfs/dbraw/zinc/27/26/07/351272607.db2.gz UECDQUOWFRTJOH-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN Oc1ccc(-c2ccc(F)cc2)cc1 329991 351275106 /nfs/dbraw/zinc/27/51/06/351275106.db2.gz QSJNKJGPJVOGPK-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN O=Cc1sc2ccccc2c1Cl 332747 351275268 /nfs/dbraw/zinc/27/52/68/351275268.db2.gz UFTPKLPCVLXBQY-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 in-vitro AGAARN c1ccc2c(-n3cccn3)cccc2c1 329913 351275306 /nfs/dbraw/zinc/27/53/06/351275306.db2.gz LEQLMZLTHGZUOL-UHFFFAOYSA-N 0 0 194.237 3.026 50 0 AGAARN CCOc1cc(C)c(N)cc1C(C)C 309242 351275342 /nfs/dbraw/zinc/27/53/42/351275342.db2.gz GLTKKDBHJQEFBK-UHFFFAOYSA-N 0 0 193.290 3.099 50 0 in-vitro AGAARN CCOc1ccc2nc(C)sc2c1 298393 351275386 /nfs/dbraw/zinc/27/53/86/351275386.db2.gz PKRZJVQWLOOWHD-UHFFFAOYSA-N 0 0 193.271 3.003 50 0 in-vitro AGAARN OCc1sc2ccccc2c1Cl 339138 351276286 /nfs/dbraw/zinc/27/62/86/351276286.db2.gz CPGKUHFGNJQXKY-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 in-vitro AGAARN c1ccc(-c2ccc3ocnc3c2)cc1 391727 351277882 /nfs/dbraw/zinc/27/78/82/351277882.db2.gz NIFNXGHHDAXUGO-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 AGAARN CC[C@@H](C)OC(=O)Nc1ccccc1 394871 351278321 /nfs/dbraw/zinc/27/83/21/351278321.db2.gz IAZMIVQLMAXXLT-SECBINFHSA-N 0 0 193.246 3.034 50 0 AGAARN c1ccc(-n2ncc3ccccc32)cc1 402178 351279036 /nfs/dbraw/zinc/27/90/36/351279036.db2.gz AZQJQRTZFPAGNV-UHFFFAOYSA-N 0 0 194.237 3.026 50 0 AGAARN S=C1S[C@@H]2CCCC[C@H]2S1 478250 351280941 /nfs/dbraw/zinc/28/09/41/351280941.db2.gz FFIFYXTYVXGTRN-PHDIDXHHSA-N 0 0 190.358 3.063 50 0 AGAARN S=C1S[C@H]2CCCC[C@@H]2S1 478253 351281458 /nfs/dbraw/zinc/28/14/58/351281458.db2.gz FFIFYXTYVXGTRN-WDSKDSINSA-N 0 0 190.358 3.063 50 0 AGAARN c1ccc2c(c1)Nc1ccccc1N2 586569 351282435 /nfs/dbraw/zinc/28/24/35/351282435.db2.gz IVURTNNWJAPOML-UHFFFAOYSA-N 0 0 182.226 3.487 50 0 in-vitro AGAARN CC(C)C(=O)c1c[nH]c2ccccc12 561038 351282553 /nfs/dbraw/zinc/28/25/53/351282553.db2.gz LPQKIWOJXOTFMA-UHFFFAOYSA-N 0 0 187.242 3.007 50 0 in-vitro AGAARN c1ccc(NCc2cccs2)cc1 874087 351282615 /nfs/dbraw/zinc/28/26/15/351282615.db2.gz ANWYMZBJJIACHU-UHFFFAOYSA-N 0 0 189.283 3.360 50 0 AGAARN c1ccc(-c2ccccc2)cc1 968250 351283183 /nfs/dbraw/zinc/28/31/83/351283183.db2.gz ZUOUZKKEUPVFJK-UHFFFAOYSA-N 0 0 154.212 3.354 50 0 endogenous,in-man AGAARN c1ccc(Nc2ccccc2)cc1 967716 351283336 /nfs/dbraw/zinc/28/33/36/351283336.db2.gz DMBHHRLKUKUOEG-UHFFFAOYSA-N 0 0 169.227 3.430 50 0 endogenous,in-man AGAARN C[C@@H]1CCc2[nH]c3ccccc3c2C1 1015874 351283348 /nfs/dbraw/zinc/28/33/48/351283348.db2.gz RPHFTDJMHACDKH-SECBINFHSA-N 0 0 185.270 3.293 50 0 AGAARN c1ccc(-c2ccsc2)cc1 967487 351283441 /nfs/dbraw/zinc/28/34/41/351283441.db2.gz ZDQZVKVIYAPRON-UHFFFAOYSA-N 0 0 160.241 3.415 50 0 in-vitro AGAARN c1ccc2c(c1)Cc1ccccc1O2 967535 351283478 /nfs/dbraw/zinc/28/34/78/351283478.db2.gz GJCOSYZMQJWQCA-UHFFFAOYSA-N 0 0 182.222 3.383 50 0 in-vitro AGAARN c1ccc2c(c1)-c1ccccc1-2 1092275 351284034 /nfs/dbraw/zinc/28/40/34/351284034.db2.gz IFVTZJHWGZSXFD-UHFFFAOYSA-N 0 0 152.196 3.334 50 0 in-vitro AGAARN C[C@@H]1CC(C)(C)Nc2ccccc21 1235053 351284172 /nfs/dbraw/zinc/28/41/72/351284172.db2.gz KSNRDYQOHXQKAB-SECBINFHSA-N 0 0 175.275 3.384 50 0 in-vitro AGAARN C[C@@H]1CC(C)(C)Nc2ccc(O)cc21 1076003 351284273 /nfs/dbraw/zinc/28/42/73/351284273.db2.gz WYUZAQKIFRPZED-MRVPVSSYSA-N 0 0 191.274 3.090 50 0 in-vitro AGAARN O[C@@H](c1ccccc1)C1CCCCC1 1043824 351284467 /nfs/dbraw/zinc/28/44/67/351284467.db2.gz QDYKZBKCLHBUHU-ZDUSSCGKSA-N 0 0 190.286 3.300 50 0 in-vitro AGAARN O[C@H](c1ccccc1)C1CCCCC1 1043825 351284523 /nfs/dbraw/zinc/28/45/23/351284523.db2.gz QDYKZBKCLHBUHU-CYBMUJFWSA-N 0 0 190.286 3.300 50 0 in-vitro AGAARN c1ccc(CNc2ccccc2)cc1 1297790 351284550 /nfs/dbraw/zinc/28/45/50/351284550.db2.gz GTWJETSWSUWSEJ-UHFFFAOYSA-N 0 0 183.254 3.299 50 0 in-vitro AGAARN CC[C@@H](C)c1ccc(C(C)=O)cc1 1456720 351284904 /nfs/dbraw/zinc/28/49/04/351284904.db2.gz WSUFWNZZLUXQOY-SECBINFHSA-N 0 0 176.259 3.403 50 0 AGAARN Oc1ccccc1NCc1ccccc1 1430607 351284928 /nfs/dbraw/zinc/28/49/28/351284928.db2.gz AEEZXQFUVDKVFT-UHFFFAOYSA-N 0 0 199.253 3.004 50 0 AGAARN CCSc1ccc(Cl)cc1N 1423843 351285005 /nfs/dbraw/zinc/28/50/05/351285005.db2.gz VRTHJICYHPFIKE-UHFFFAOYSA-N 0 0 187.695 3.034 50 0 AGAARN O=Cc1ccc2c(c1)Cc1ccccc1-2 1434605 351285091 /nfs/dbraw/zinc/28/50/91/351285091.db2.gz MNQGEQSXFDKAPY-UHFFFAOYSA-N 0 0 194.233 3.070 50 0 in-vitro AGAARN c1ccc2nc3c(cc2c1)CCCC3 1385040 351285112 /nfs/dbraw/zinc/28/51/12/351285112.db2.gz RXBYRTSOWREATF-UHFFFAOYSA-N 0 0 183.254 3.114 50 0 AGAARN Oc1ccc(-c2ccccc2)c(F)c1 1405431 351285485 /nfs/dbraw/zinc/28/54/85/351285485.db2.gz ZAYRUOZNLRMSTL-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN c1ccc(Oc2ccccc2)cc1 1504642 351286216 /nfs/dbraw/zinc/28/62/16/351286216.db2.gz USIUVYZYUHIAEV-UHFFFAOYSA-N 0 0 170.211 3.479 50 0 endogenous,in-man AGAARN Oc1ccc(-c2ccccc2)cc1 1510005 351286266 /nfs/dbraw/zinc/28/62/66/351286266.db2.gz YXVFYQXJAXKLAK-UHFFFAOYSA-N 0 0 170.211 3.059 50 0 biogenic,in-vitro AGAARN c1ccc2[nH]c(-c3ccncc3)cc2c1 1519035 351286492 /nfs/dbraw/zinc/28/64/92/351286492.db2.gz VYNRDXHIIRNEKU-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1ccc(N2Cc3ccccc3C2)cc1 1462400 351286502 /nfs/dbraw/zinc/28/65/02/351286502.db2.gz QQULFDKOSHUTTM-UHFFFAOYSA-N 0 0 195.265 3.207 50 0 AGAARN c1ccc2c(c1)CNc1ccccc1C2 1569532 351287776 /nfs/dbraw/zinc/28/77/76/351287776.db2.gz YSHVGIKWUJCBLY-UHFFFAOYSA-N 0 0 195.265 3.203 50 0 AGAARN c1ccc2c(c1)CNc1ccccc1-2 1577089 351288357 /nfs/dbraw/zinc/28/83/57/351288357.db2.gz YQQRKUQVFWYEPV-UHFFFAOYSA-N 0 0 181.238 3.279 50 0 AGAARN CCCCCC(=O)C(C)(C)C 1587713 351289318 /nfs/dbraw/zinc/28/93/18/351289318.db2.gz FNSYCTJZGJAYCQ-UHFFFAOYSA-N 0 0 156.269 3.182 50 0 in-vitro AGAARN CCOc1ccc2ccccc2c1 1591842 351289340 /nfs/dbraw/zinc/28/93/40/351289340.db2.gz GUMOJENFFHZAFP-UHFFFAOYSA-N 0 0 172.227 3.239 50 0 endogenous,in-man AGAARN CC[C@@H](C)c1ccccc1 1586757 351289347 /nfs/dbraw/zinc/28/93/47/351289347.db2.gz ZJMWRROPUADPEA-SECBINFHSA-N 0 0 134.222 3.200 50 0 in-vitro AGAARN O[C@@H]1CCCc2c1ccc1ccccc21 1594145 351289383 /nfs/dbraw/zinc/28/93/83/351289383.db2.gz FAJJZLJAAXPMEL-CQSZACIVSA-N 0 0 198.265 3.210 50 0 AGAARN Oc1ccccc1C1CCCC1 1600090 351289823 /nfs/dbraw/zinc/28/98/23/351289823.db2.gz JHEKSKQMOBLXQS-UHFFFAOYSA-N 0 0 162.232 3.050 50 0 in-vitro AGAARN CCSCCCCSCC 1635580 351290690 /nfs/dbraw/zinc/29/06/90/351290690.db2.gz VWVDTVNQHHSYBD-UHFFFAOYSA-N 0 0 178.366 3.273 50 0 AGAARN CC(C)=Cc1ccccc1 1635618 351290817 /nfs/dbraw/zinc/29/08/17/351290817.db2.gz BTOVVHWKPVSLBI-UHFFFAOYSA-N 0 0 132.206 3.110 50 0 in-vitro AGAARN c1ccc2c(c1)OC1(CCCCC1)O2 1615481 351290835 /nfs/dbraw/zinc/29/08/35/351290835.db2.gz SPXULWFZNXFRHI-UHFFFAOYSA-N 0 0 190.242 3.118 50 0 AGAARN c1ccc(NNc2ccccc2)cc1 1666823 351292137 /nfs/dbraw/zinc/29/21/37/351292137.db2.gz YBQZXXMEJHZYMB-UHFFFAOYSA-N 0 0 184.242 3.126 50 0 AGAARN Oc1ccc2ccccc2c1Cl 1669714 351292276 /nfs/dbraw/zinc/29/22/76/351292276.db2.gz RMSOEGBYNWXXBG-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 in-vitro AGAARN c1ccc2c(c1)Cc1ccccc1C2 1661344 351292534 /nfs/dbraw/zinc/29/25/34/351292534.db2.gz WPDAVTSOEQEGMS-UHFFFAOYSA-N 0 0 180.250 3.182 50 0 in-vitro AGAARN CCOc1cccc2ccccc12 1673036 351293024 /nfs/dbraw/zinc/29/30/24/351293024.db2.gz APWZAIZNWQFZBK-UHFFFAOYSA-N 0 0 172.227 3.239 50 0 AGAARN CC(C)(O)c1cccc2ccccc12 1675301 351292987 /nfs/dbraw/zinc/29/29/87/351292987.db2.gz IBENYRAUOZMVRG-UHFFFAOYSA-N 0 0 186.254 3.067 50 0 AGAARN OC1CCC(C2CCCCC2)CC1 1673039 351293280 /nfs/dbraw/zinc/29/32/80/351293280.db2.gz AFKMHDZOVNDWLO-UHFFFAOYSA-N 0 0 182.307 3.118 50 0 in-vitro AGAARN c1ccc2c(c1)Cc1ccccc1N2 1672534 351293303 /nfs/dbraw/zinc/29/33/03/351293303.db2.gz HJCUTNIGJHJGCF-UHFFFAOYSA-N 0 0 181.238 3.334 50 0 in-vitro AGAARN CC(C)C[C@H](O)C[C@H](C)CC(C)C 1690317 351294565 /nfs/dbraw/zinc/29/45/65/351294565.db2.gz LFEHSRSSAGQWNI-NEPJUHHUSA-N 0 0 186.339 3.466 50 0 AGAARN O[C@H]1CCCC[C@@H]1C1CCCCC1 1693275 351294574 /nfs/dbraw/zinc/29/45/74/351294574.db2.gz YTWWBKKPWACPPB-NEPJUHHUSA-N 0 0 182.307 3.118 50 0 AGAARN CCSc1ccc(C)cc1 1693364 351294797 /nfs/dbraw/zinc/29/47/97/351294797.db2.gz TXMFDSUMJLQLGB-UHFFFAOYSA-N 0 0 152.262 3.107 50 0 in-vitro AGAARN c1ccc2c(c1)CCc1ccccc1-2 1689949 351294843 /nfs/dbraw/zinc/29/48/43/351294843.db2.gz XXPBFNVKTVJZKF-UHFFFAOYSA-N 0 0 180.250 3.452 50 0 AGAARN CC(C)C[C@H](C)C[C@@H](O)CC(C)C 1690318 351294855 /nfs/dbraw/zinc/29/48/55/351294855.db2.gz LFEHSRSSAGQWNI-RYUDHWBXSA-N 0 0 186.339 3.466 50 0 AGAARN CC(C)C[C@@H](C)C[C@H](O)CC(C)C 1690315 351294859 /nfs/dbraw/zinc/29/48/59/351294859.db2.gz LFEHSRSSAGQWNI-VXGBXAGGSA-N 0 0 186.339 3.466 50 0 AGAARN CC(C)CCc1ccccc1 1691036 351294923 /nfs/dbraw/zinc/29/49/23/351294923.db2.gz XNXIYYFOYIUJIW-UHFFFAOYSA-N 0 0 148.249 3.275 50 0 in-vitro AGAARN CC(C)C(=O)c1ccc(Cl)s1 1692674 351294991 /nfs/dbraw/zinc/29/49/91/351294991.db2.gz MMYJFXVHHWBBJX-UHFFFAOYSA-N 0 0 188.679 3.240 50 0 AGAARN Oc1ccccc1C1CCCCC1 1693272 351295006 /nfs/dbraw/zinc/29/50/06/351295006.db2.gz MVRPPTGLVPEMPI-UHFFFAOYSA-N 0 0 176.259 3.440 50 0 in-vitro AGAARN CC(C)C[C@H](C)C[C@H](O)CC(C)C 1690316 351295035 /nfs/dbraw/zinc/29/50/35/351295035.db2.gz LFEHSRSSAGQWNI-NWDGAFQWSA-N 0 0 186.339 3.466 50 0 AGAARN O[C@@H]1CCCC[C@@H]1C1CCCCC1 1693273 351295039 /nfs/dbraw/zinc/29/50/39/351295039.db2.gz YTWWBKKPWACPPB-VXGBXAGGSA-N 0 0 182.307 3.118 50 0 AGAARN O[C@@H]1CCCC[C@H]1C1CCCCC1 1693274 351295058 /nfs/dbraw/zinc/29/50/58/351295058.db2.gz YTWWBKKPWACPPB-NWDGAFQWSA-N 0 0 182.307 3.118 50 0 AGAARN O[C@H]1CCCC[C@H]1C1CCCCC1 1693276 351295065 /nfs/dbraw/zinc/29/50/65/351295065.db2.gz YTWWBKKPWACPPB-RYUDHWBXSA-N 0 0 182.307 3.118 50 0 AGAARN CC(C)CCNc1ccccc1 1699895 351295893 /nfs/dbraw/zinc/29/58/93/351295893.db2.gz HXKYNBCJKDAHOJ-UHFFFAOYSA-N 0 0 163.264 3.145 50 0 AGAARN C[C@@H]1CC[C@@H](C)[C@H](C)C1 1699431 351295991 /nfs/dbraw/zinc/29/59/91/351295991.db2.gz VCJPCEVERINRSG-IWSPIJDZSA-N 0 0 126.243 3.079 50 0 in-vitro AGAARN CC(C)CCC(C)C 1699553 351296198 /nfs/dbraw/zinc/29/61/98/351296198.db2.gz UWNADWZGEHDQAB-UHFFFAOYSA-N 0 0 114.232 3.079 50 0 AGAARN CC[C@@H](C)C(C)(C)C 1699419 351296209 /nfs/dbraw/zinc/29/62/09/351296209.db2.gz XTDQDBVBDLYELW-SSDOTTSWSA-N 0 0 114.232 3.079 50 0 AGAARN CC[C@@H](C)[C@H](C)CC 1699556 351296235 /nfs/dbraw/zinc/29/62/35/351296235.db2.gz RNTWWGNZUXGTAX-HTQZYQBOSA-N 0 0 114.232 3.079 50 0 AGAARN c1ccc(COc2ccccc2)cc1 1713876 351296761 /nfs/dbraw/zinc/29/67/61/351296761.db2.gz BOTNYLSAWDQNEX-UHFFFAOYSA-N 0 0 184.238 3.266 50 0 in-vitro AGAARN Oc1ccc2cc(Cl)ccc2c1 1707958 351296781 /nfs/dbraw/zinc/29/67/81/351296781.db2.gz CNLYNLSYCPWZQY-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 in-vitro AGAARN c1ccc(-c2onc3c2CCCC3)cc1 1720002 351297594 /nfs/dbraw/zinc/29/75/94/351297594.db2.gz VWBYSBSIUGGRGL-UHFFFAOYSA-N 0 0 199.253 3.220 50 0 AGAARN CC(C)CCC(=O)c1ccccc1 1724988 351297793 /nfs/dbraw/zinc/29/77/93/351297793.db2.gz WRJZDDJYWWJLIS-UHFFFAOYSA-N 0 0 176.259 3.306 50 0 AGAARN OC12C3CCCC1CCCC2CCC3 1728636 351298696 /nfs/dbraw/zinc/29/86/96/351298696.db2.gz CGXWFXFSNKASOW-UHFFFAOYSA-N 0 0 194.318 3.118 50 0 AGAARN Br/C=C/C1CCCCC1 1729037 351298889 /nfs/dbraw/zinc/29/88/89/351298889.db2.gz BMFWWXHEKBIRMY-VOTSOKGWSA-N 0 0 189.096 3.475 50 0 AGAARN Oc1cccc(-c2ccccc2)c1 1758852 351299428 /nfs/dbraw/zinc/29/94/28/351299428.db2.gz UBXYXCRCOKCZIT-UHFFFAOYSA-N 0 0 170.211 3.059 50 0 in-vitro AGAARN Oc1cc(Cl)c(Cl)c(Cl)c1 1764636 351299440 /nfs/dbraw/zinc/29/94/40/351299440.db2.gz GBNHEBQXJVDXSW-UHFFFAOYSA-N 0 0 197.448 3.352 50 0 in-vitro AGAARN CC(C)CCC(=O)CCC(C)C 1849978 351300202 /nfs/dbraw/zinc/30/02/02/351300202.db2.gz JQCWLRHNAHIIGW-UHFFFAOYSA-N 0 0 170.296 3.428 50 0 AGAARN Oc1ccccc1Oc1ccccc1 1841247 351300232 /nfs/dbraw/zinc/30/02/32/351300232.db2.gz KDTZBYPBMTXCSO-UHFFFAOYSA-N 0 0 186.210 3.185 50 0 in-vitro AGAARN CCOc1ccc(C(C)(C)C)cc1 2018066 351300965 /nfs/dbraw/zinc/30/09/65/351300965.db2.gz RMSGBIDKBWPHMJ-UHFFFAOYSA-N 0 0 178.275 3.383 50 0 AGAARN Oc1cc2ccccc2cc1Cl 1998877 351301089 /nfs/dbraw/zinc/30/10/89/351301089.db2.gz BWVAMAOLWZGQDA-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 AGAARN CC[C@@H](C)CC(C)(C)C 2018309 351301185 /nfs/dbraw/zinc/30/11/85/351301185.db2.gz AFTPEBDOGXRMNQ-MRVPVSSYSA-N 0 0 128.259 3.469 50 0 AGAARN CC(C)C(=O)c1ccc(Cl)cc1 1996016 351301217 /nfs/dbraw/zinc/30/12/17/351301217.db2.gz OITFSBRKAUAGND-UHFFFAOYSA-N 0 0 182.650 3.179 50 0 in-vitro AGAARN CC[C@@H](C)CCC(C)C 2038776 351301896 /nfs/dbraw/zinc/30/18/96/351301896.db2.gz HQZHQNKZOYIKQC-SECBINFHSA-N 0 0 128.259 3.469 50 0 in-vitro AGAARN CC(C)=CCc1ccccc1 2037782 351302317 /nfs/dbraw/zinc/30/23/17/351302317.db2.gz XGADZHWYGCKKJF-UHFFFAOYSA-N 0 0 146.233 3.195 50 0 in-vitro AGAARN C[C@@H]1CCCC(C)(C)C1 2032778 351302590 /nfs/dbraw/zinc/30/25/90/351302590.db2.gz PYOLJOJPIPCRDP-MRVPVSSYSA-N 0 0 126.243 3.223 50 0 AGAARN Oc1ccc2c(c1)[nH]c1ccccc12 2132858 351303853 /nfs/dbraw/zinc/30/38/53/351303853.db2.gz GWPGDZPXOZATKL-UHFFFAOYSA-N 0 0 183.210 3.027 50 0 biogenic AGAARN O[C@H]1CCCc2ccc3ccccc3c21 2143258 351304598 /nfs/dbraw/zinc/30/45/98/351304598.db2.gz XATSUTOXPXWMRG-ZDUSSCGKSA-N 0 0 198.265 3.210 50 0 AGAARN O[C@@H]1CCCC[C@@H]1C1=CCCCC1 2289123 351305052 /nfs/dbraw/zinc/30/50/52/351305052.db2.gz AWDPUMYRKBQMIL-VXGBXAGGSA-N 0 0 180.291 3.038 50 0 AGAARN O[C@H]1CCCC[C@@H]1C1=CCCCC1 2289125 351305223 /nfs/dbraw/zinc/30/52/23/351305223.db2.gz AWDPUMYRKBQMIL-NEPJUHHUSA-N 0 0 180.291 3.038 50 0 AGAARN c1ccc(OC2CCCCC2)cc1 2516856 351307818 /nfs/dbraw/zinc/30/78/18/351307818.db2.gz OSAOIDIGMBDXED-UHFFFAOYSA-N 0 0 176.259 3.398 50 0 AGAARN O[C@H]1CCCC[C@H]1C1=CCCCC1 2289126 351305452 /nfs/dbraw/zinc/30/54/52/351305452.db2.gz AWDPUMYRKBQMIL-RYUDHWBXSA-N 0 0 180.291 3.038 50 0 AGAARN O[C@@H]1CCCC[C@H]1C1=CCCCC1 2289124 351305541 /nfs/dbraw/zinc/30/55/41/351305541.db2.gz AWDPUMYRKBQMIL-NWDGAFQWSA-N 0 0 180.291 3.038 50 0 AGAARN CCC1=Cc2ccccc2C1 2379618 351306364 /nfs/dbraw/zinc/30/63/64/351306364.db2.gz BSHJHVHMLRKHBZ-UHFFFAOYSA-N 0 0 144.217 3.036 50 0 AGAARN CC1(C)C[C@@H]1c1ccccc1 2382611 351306504 /nfs/dbraw/zinc/30/65/04/351306504.db2.gz CPCCZGGBKTXNOX-SNVBAGLBSA-N 0 0 146.233 3.200 50 0 AGAARN CC(C)CSCCc1ccncc1 2495607 351307418 /nfs/dbraw/zinc/30/74/18/351307418.db2.gz NOCABUAKIJAWEH-UHFFFAOYSA-N 0 0 195.331 3.013 50 0 AGAARN CC(C)(c1ccco1)c1ccco1 2512302 351308082 /nfs/dbraw/zinc/30/80/82/351308082.db2.gz OFBSTYYRPIFDPM-UHFFFAOYSA-N 0 0 176.215 3.199 50 0 AGAARN Brc1ccc2c(c1)C=CC2 2509370 351308167 /nfs/dbraw/zinc/30/81/67/351308167.db2.gz ZPZKSAJLIFPVSR-UHFFFAOYSA-N 0 0 195.059 3.018 50 0 in-vitro AGAARN c1csc(-c2ccsc2)c1 2526541 351309001 /nfs/dbraw/zinc/30/90/01/351309001.db2.gz ILQGHVXNYGLZSR-UHFFFAOYSA-N 0 0 166.270 3.477 50 0 AGAARN O=Cc1cccc(-c2ccsc2)c1 2525695 351309049 /nfs/dbraw/zinc/30/90/49/351309049.db2.gz HOQKGZHXQLZFBT-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN Oc1cc(Cl)cc(C(F)(F)F)c1 2527775 351309064 /nfs/dbraw/zinc/30/90/64/351309064.db2.gz BPJWMOPEHPOKFT-UHFFFAOYSA-N 0 0 196.555 3.064 50 0 in-vitro AGAARN O=Cc1cccc(-c2cccs2)c1 2525129 351309251 /nfs/dbraw/zinc/30/92/51/351309251.db2.gz NTHCVKPOWDMRGY-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 in-vitro AGAARN c1coc(-c2ccc3cc[nH]c3c2)c1 2526997 351309472 /nfs/dbraw/zinc/30/94/72/351309472.db2.gz LKOMEJBHZIMBLT-UHFFFAOYSA-N 0 0 183.210 3.428 50 0 AGAARN CC(C)CCC(C)(C)Cl 2528222 351309548 /nfs/dbraw/zinc/30/95/48/351309548.db2.gz SVRDRJZPEYTXKX-UHFFFAOYSA-N 0 0 148.677 3.440 50 0 in-vitro AGAARN C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C 2539610 351310050 /nfs/dbraw/zinc/31/00/50/351310050.db2.gz XOKSLPVRUOBDEW-IWSPIJDZSA-N 0 0 138.254 3.079 50 0 AGAARN CC[C@@H](C)S[C@H](C)CC 2534773 351310288 /nfs/dbraw/zinc/31/02/88/351310288.db2.gz IEBAOPMEYUWQPD-HTQZYQBOSA-N 0 0 146.299 3.317 50 0 in-vitro AGAARN c1ccc(-c2ccc3n[nH]cc3c2)cc1 2547561 351310372 /nfs/dbraw/zinc/31/03/72/351310372.db2.gz JQHTYMOOIFVIJV-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN CC(C)CSc1ccc(C=O)cc1 2538829 351310435 /nfs/dbraw/zinc/31/04/35/351310435.db2.gz RPDQXMBSNWIWJK-UHFFFAOYSA-N 0 0 194.299 3.247 50 0 AGAARN CCSc1ccc(Cl)cc1 2579129 351313407 /nfs/dbraw/zinc/31/34/07/351313407.db2.gz IPKMJXNLTCUQPW-UHFFFAOYSA-N 0 0 172.680 3.452 50 0 AGAARN CCOc1ccc(C(C)C)cc1C=O 2598110 351314162 /nfs/dbraw/zinc/31/41/62/351314162.db2.gz JRNUZAFECPVETB-UHFFFAOYSA-N 0 0 192.258 3.021 50 0 AGAARN CC(C)=CCC[C@@H](C)C[C@H](C)O 3132658 351316666 /nfs/dbraw/zinc/31/66/66/351316666.db2.gz CUIWFRIESJGBPX-MNOVXSKESA-N 0 0 170.296 3.140 50 0 AGAARN CC(C)=CCOc1ccccc1 3124990 351316734 /nfs/dbraw/zinc/31/67/34/351316734.db2.gz UVMBQNGBJXHCNP-UHFFFAOYSA-N 0 0 162.232 3.032 50 0 AGAARN C[C@@H]1c2ccccc2-c2ccc(N)cc21 3132306 351316740 /nfs/dbraw/zinc/31/67/40/351316740.db2.gz FPNJXWYDQNLTPC-SECBINFHSA-N 0 0 195.265 3.401 50 0 AGAARN CC(C)=CCC[C@H](C)C[C@H](C)O 3132657 351316861 /nfs/dbraw/zinc/31/68/61/351316861.db2.gz CUIWFRIESJGBPX-QWRGUYRKSA-N 0 0 170.296 3.140 50 0 AGAARN CC(C)=CCCOc1ccccc1 3121817 351316864 /nfs/dbraw/zinc/31/68/64/351316864.db2.gz LPASSTMGXOAMFL-UHFFFAOYSA-N 0 0 176.259 3.422 50 0 AGAARN CC(C)(c1ccccc1)C1CC1 3121774 351316989 /nfs/dbraw/zinc/31/69/89/351316989.db2.gz IVDVVZZDOGDKGH-UHFFFAOYSA-N 0 0 160.260 3.374 50 0 AGAARN CC(C)=CCC[C@@H](C)C[C@@H](C)O 3132656 351317033 /nfs/dbraw/zinc/31/70/33/351317033.db2.gz CUIWFRIESJGBPX-GHMZBOCLSA-N 0 0 170.296 3.140 50 0 AGAARN O=Cc1ccc(Nc2ccccc2)cc1 3281053 351317995 /nfs/dbraw/zinc/31/79/95/351317995.db2.gz XXWHZIJHYNPASE-UHFFFAOYSA-N 0 0 197.237 3.243 50 0 in-vitro AGAARN Oc1ccc2oc3c(c2c1)CCCC3 3628328 351318268 /nfs/dbraw/zinc/31/82/68/351318268.db2.gz DLFLWVYSSLYVBK-UHFFFAOYSA-N 0 0 188.226 3.017 50 0 in-vitro AGAARN O=Cc1ccc2[nH]c3ccccc3c2c1 3641069 351318577 /nfs/dbraw/zinc/31/85/77/351318577.db2.gz WRBOHOGDAJPJOQ-UHFFFAOYSA-N 0 0 195.221 3.134 50 0 endogenous,in-man AGAARN Oc1ccccc1CCc1ccccc1 3844625 351320992 /nfs/dbraw/zinc/32/09/92/351320992.db2.gz DMAXMXPDVWTIRV-UHFFFAOYSA-N 0 0 198.265 3.177 50 0 AGAARN CCSc1ccc(C(C)=O)cc1 4255827 351327054 /nfs/dbraw/zinc/32/70/54/351327054.db2.gz VHFJQYOIEGTZOW-UHFFFAOYSA-N 0 0 180.272 3.001 50 0 in-vitro AGAARN CC(C)C[C@@H]1C[C@@H](O)C[C@H](C(C)C)C1 3881992 351322684 /nfs/dbraw/zinc/32/26/84/351322684.db2.gz MCWJUBQOTUYWAC-YNEHKIRRSA-N 0 0 198.350 3.466 50 0 AGAARN CC(C)C[C@H]1C[C@@H](O)C[C@H](C(C)C)C1 3881991 351322690 /nfs/dbraw/zinc/32/26/90/351322690.db2.gz MCWJUBQOTUYWAC-JHJVBQTASA-N 0 0 198.350 3.466 50 0 AGAARN CC(C)C[C@@H]1C[C@H](C(C)C)C[C@H](O)C1 3881989 351322745 /nfs/dbraw/zinc/32/27/45/351322745.db2.gz MCWJUBQOTUYWAC-FRRDWIJNSA-N 0 0 198.350 3.466 50 0 AGAARN Oc1ccc2oc3ccccc3c2c1 3882996 351322749 /nfs/dbraw/zinc/32/27/49/351322749.db2.gz HGIDRHWWNZRUEP-UHFFFAOYSA-N 0 0 184.194 3.292 50 0 in-vitro AGAARN O=Nn1c2ccccc2c2ccccc21 4113983 351325105 /nfs/dbraw/zinc/32/51/05/351325105.db2.gz XPKSVCWBMBPUPE-UHFFFAOYSA-N 0 0 196.209 3.324 50 0 AGAARN O=Cc1ccc2oc3ccccc3c2c1 4254218 351327038 /nfs/dbraw/zinc/32/70/38/351327038.db2.gz OVJMIWIVPWPZMN-UHFFFAOYSA-N 0 0 196.205 3.399 50 0 biogenic AGAARN c1ccc2c(c1)N[C@H]1CCCC[C@@H]21 4532305 351329774 /nfs/dbraw/zinc/32/97/74/351329774.db2.gz HYKFPJAARRNNRX-JQWIXIFHSA-N 0 0 173.259 3.138 50 0 AGAARN O=Nc1ccc(N=O)c2ncccc12 4530590 351329792 /nfs/dbraw/zinc/32/97/92/351329792.db2.gz NWBGWFSEYHETHS-UHFFFAOYSA-N 0 0 187.158 3.031 50 0 AGAARN CCC(O)(CC)[C@@H](C)c1ccccc1 4533234 351329888 /nfs/dbraw/zinc/32/98/88/351329888.db2.gz DEJRITRBLCHADO-NSHDSACASA-N 0 0 192.302 3.341 50 0 AGAARN COC1(c2ccccc2)CCCCC1 4530474 351329894 /nfs/dbraw/zinc/32/98/94/351329894.db2.gz WCBHWEUIZQCQIK-UHFFFAOYSA-N 0 0 190.286 3.492 50 0 AGAARN c1ccc2c(c1)N[C@H]1CCCC[C@H]21 4532306 351330117 /nfs/dbraw/zinc/33/01/17/351330117.db2.gz HYKFPJAARRNNRX-PWSUYJOCSA-N 0 0 173.259 3.138 50 0 AGAARN c1ccc2c(c1)N[C@@H]1CCCC[C@H]21 4532308 351330297 /nfs/dbraw/zinc/33/02/97/351330297.db2.gz HYKFPJAARRNNRX-ZYHUDNBSSA-N 0 0 173.259 3.138 50 0 AGAARN Oc1ccc2c(c1)oc1ccccc12 4699946 351332257 /nfs/dbraw/zinc/33/22/57/351332257.db2.gz GOQIZPVZGYUGIA-UHFFFAOYSA-N 0 0 184.194 3.292 50 0 in-vitro AGAARN CC(C)CSc1ccccc1 4794977 351333436 /nfs/dbraw/zinc/33/34/36/351333436.db2.gz UQRLAGGSKUVKMJ-UHFFFAOYSA-N 0 0 166.289 3.435 50 0 AGAARN c1ccc(S[C@@H]2CCCCO2)cc1 4800628 351333463 /nfs/dbraw/zinc/33/34/63/351333463.db2.gz LWSNXIJOBNOGDX-LLVKDONJSA-N 0 0 194.299 3.305 50 0 AGAARN O[C@H]1CCCCC[C@@H]1c1ccccc1 4800327 351333489 /nfs/dbraw/zinc/33/34/89/351333489.db2.gz XFHCHXDYAKNGPJ-OLZOCXBDSA-N 0 0 190.286 3.095 50 0 in-vitro AGAARN O[C@@H]1CCCCC[C@@H]1c1ccccc1 4800331 351333562 /nfs/dbraw/zinc/33/35/62/351333562.db2.gz XFHCHXDYAKNGPJ-CHWSQXEVSA-N 0 0 190.286 3.095 50 0 in-vitro AGAARN c1ccc(S[C@H]2CCCCO2)cc1 4800629 351333649 /nfs/dbraw/zinc/33/36/49/351333649.db2.gz LWSNXIJOBNOGDX-NSHDSACASA-N 0 0 194.299 3.305 50 0 AGAARN O[C@@H]1CCCCC[C@H]1c1ccccc1 4800329 351333697 /nfs/dbraw/zinc/33/36/97/351333697.db2.gz XFHCHXDYAKNGPJ-QWHCGFSZSA-N 0 0 190.286 3.095 50 0 in-vitro AGAARN O[C@H]1CCCCC[C@H]1c1ccccc1 4800326 351333767 /nfs/dbraw/zinc/33/37/67/351333767.db2.gz XFHCHXDYAKNGPJ-STQMWFEESA-N 0 0 190.286 3.095 50 0 in-vitro AGAARN CC[C@@H](C)C[C@](C)(O)C(C)(C)C 4824248 351334202 /nfs/dbraw/zinc/33/42/02/351334202.db2.gz HKFMKWBAYRMABT-KOLCDFICSA-N 0 0 172.312 3.220 50 0 AGAARN CC[C@@H](C)C[C@@](C)(O)C(C)(C)C 4824272 351334211 /nfs/dbraw/zinc/33/42/11/351334211.db2.gz HKFMKWBAYRMABT-MWLCHTKSSA-N 0 0 172.312 3.220 50 0 AGAARN C[C@@H]1C(=O)CC[C@@]2(C)CCCC[C@@H]12 4831109 351334430 /nfs/dbraw/zinc/33/44/30/351334430.db2.gz QRVYMYQHRABGQW-JBLDHEPKSA-N 0 0 180.291 3.182 50 0 AGAARN OCc1ccc2oc3ccccc3c2c1 5124495 351338869 /nfs/dbraw/zinc/33/88/69/351338869.db2.gz ZMBVDFRNENAAKX-UHFFFAOYSA-N 0 0 198.221 3.078 50 0 AGAARN c1ccc(NC2CCCC2)cc1 5162445 351339508 /nfs/dbraw/zinc/33/95/08/351339508.db2.gz WEULTTCXSOUGPM-UHFFFAOYSA-N 0 0 161.248 3.041 50 0 in-vitro AGAARN O=Nc1c(Cl)cccc1Cl 5226121 351341727 /nfs/dbraw/zinc/34/17/27/351341727.db2.gz ICYPOGVRNGUWNP-UHFFFAOYSA-N 0 0 176.002 3.391 50 0 in-vitro AGAARN Cc1ccc2[nH]c(-c3ccco3)nc2c1 5387312 351343517 /nfs/dbraw/zinc/34/35/17/351343517.db2.gz SQVLGUPUTLPOAE-UHFFFAOYSA-N 0 0 198.225 3.131 50 0 in-vitro AGAARN c1ccc2c3c([nH]c2c1)CCCCC3 5517707 351345701 /nfs/dbraw/zinc/34/57/01/351345701.db2.gz XZUJMYLNFZHNLP-UHFFFAOYSA-N 0 0 185.270 3.437 50 0 biogenic AGAARN O[C@H]1CCCc2c1ccc1ccccc21 5699716 351346693 /nfs/dbraw/zinc/34/66/93/351346693.db2.gz FAJJZLJAAXPMEL-AWEZNQCLSA-N 0 0 198.265 3.210 50 0 AGAARN CCOc1ccc(C)cc1Cl 5863558 351347812 /nfs/dbraw/zinc/34/78/12/351347812.db2.gz PTOBYSVNDQASRB-UHFFFAOYSA-N 0 0 170.639 3.047 50 0 AGAARN c1ccc(NC2CCCCC2)cc1 5933931 351348270 /nfs/dbraw/zinc/34/82/70/351348270.db2.gz TXTHKGMZDDTZFD-UHFFFAOYSA-N 0 0 175.275 3.431 50 0 AGAARN S=c1ssc2ncccc12 5933792 351348331 /nfs/dbraw/zinc/34/83/31/351348331.db2.gz MQBHSIJPOQETLE-UHFFFAOYSA-N 0 0 185.298 3.087 50 0 AGAARN c1cc2c(s1)-c1sccc1C2 6119206 351350241 /nfs/dbraw/zinc/35/02/41/351350241.db2.gz UITASDKJJNYORO-UHFFFAOYSA-N 0 0 178.281 3.381 50 0 in-vitro AGAARN Oc1ccccc1NC1CCCCC1 6269478 351351174 /nfs/dbraw/zinc/35/11/74/351351174.db2.gz NQTSBOHCYASAMX-UHFFFAOYSA-N 0 0 191.274 3.137 50 0 in-vitro AGAARN c1ccc2c(c1)COc1ccccc1N2 6277036 351351326 /nfs/dbraw/zinc/35/13/26/351351326.db2.gz SLGIBJWUMUWIFH-UHFFFAOYSA-N 0 0 197.237 3.323 50 0 in-vitro AGAARN Oc1ccccc1-c1ccsc1 6863830 351354905 /nfs/dbraw/zinc/35/49/05/351354905.db2.gz VCRSXSFOKOVCRV-UHFFFAOYSA-N 0 0 176.240 3.121 50 0 AGAARN Oc1ccc(-c2ccsc2)cc1 6863403 351355087 /nfs/dbraw/zinc/35/50/87/351355087.db2.gz OSVHLBAYRTYKBI-UHFFFAOYSA-N 0 0 176.240 3.121 50 0 in-vitro AGAARN CC(C)C[C@@H](C)c1ccccn1 8701015 351357281 /nfs/dbraw/zinc/35/72/81/351357281.db2.gz BHUAGBBGQYYKCB-SNVBAGLBSA-N 0 0 163.264 3.231 50 0 AGAARN CC(C)C[C@H](C)c1ccccn1 8701016 351357384 /nfs/dbraw/zinc/35/73/84/351357384.db2.gz BHUAGBBGQYYKCB-JTQLQIEISA-N 0 0 163.264 3.231 50 0 AGAARN c1ccc(NCC2CCCCC2)nc1 8699341 351357535 /nfs/dbraw/zinc/35/75/35/351357535.db2.gz SHLZVLUHYFQWIR-UHFFFAOYSA-N 0 0 190.290 3.074 50 0 in-vitro AGAARN CC[C@@H](C)Oc1ccc(N)cc1Cl 8730321 351358027 /nfs/dbraw/zinc/35/80/27/351358027.db2.gz AMGRWHTUTWTUSF-SSDOTTSWSA-N 0 0 199.681 3.100 50 0 AGAARN CC[C@@H](C)Oc1ccc(Cl)cc1N 8730351 351358467 /nfs/dbraw/zinc/35/84/67/351358467.db2.gz GUHVVAQALWMJDR-SSDOTTSWSA-N 0 0 199.681 3.100 50 0 AGAARN c1ccc(Sc2cccnc2)cc1 13208216 351367438 /nfs/dbraw/zinc/36/74/38/351367438.db2.gz ONBQLBVFTYYJJR-UHFFFAOYSA-N 0 0 187.267 3.233 50 0 in-vitro AGAARN c1ccc(-c2cnc3ccccn23)cc1 13284709 351367443 /nfs/dbraw/zinc/36/74/43/351367443.db2.gz AFWDAKKJDBULCR-UHFFFAOYSA-N 0 0 194.237 3.001 50 0 in-vitro AGAARN Oc1ccc(-c2ccccc2)cc1F 13840548 351372230 /nfs/dbraw/zinc/37/22/30/351372230.db2.gz YTFYLPMGFTYAPF-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O 13829462 351372587 /nfs/dbraw/zinc/37/25/87/351372587.db2.gz JLPUXFOGCDVKGO-GRYCIOLGSA-N 0 0 182.307 3.118 50 0 endogenous,in-man AGAARN Oc1ccc(-c2cccc(F)c2)cc1 13840554 351372787 /nfs/dbraw/zinc/37/27/87/351372787.db2.gz FJMDMKNUDRMOCB-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN Cc1ccc2[nH]c3ccc(O)cc3c2c1 14489321 351373718 /nfs/dbraw/zinc/37/37/18/351373718.db2.gz HGWWJXCROVKODY-UHFFFAOYSA-N 0 0 197.237 3.335 50 0 biogenic AGAARN FC(F)(F)SCc1ccccc1 14628532 351374831 /nfs/dbraw/zinc/37/48/31/351374831.db2.gz OUYBCTGEJCWZHL-UHFFFAOYSA-N 0 0 192.205 3.440 50 0 in-vitro AGAARN c1ccc2c(-c3cc[nH]n3)cccc2c1 15022289 351377726 /nfs/dbraw/zinc/37/77/26/351377726.db2.gz TVZLXTOULIAGKU-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN c1ccc(-c2cc3ccccc3o2)nc1 15084532 351377757 /nfs/dbraw/zinc/37/77/57/351377757.db2.gz DZYGAGZGZOLVCI-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 AGAARN C[C@@H]1CCC[C@@]2(C)CCCC[C@@]12O 15253562 351377952 /nfs/dbraw/zinc/37/79/52/351377952.db2.gz JLPUXFOGCDVKGO-IJLUTSLNSA-N 0 0 182.307 3.118 50 0 endogenous,in-man AGAARN O=Nc1cc(Cl)c([O-])cc1Cl 15085927 351378203 /nfs/dbraw/zinc/37/82/03/351378203.db2.gz NABKZCKJPUHSDL-UHFFFAOYSA-N 0 0 192.001 3.097 50 0 AGAARN C[C@@H]1C(=O)CC[C@]2(C)CCCC[C@H]12 16929116 351380365 /nfs/dbraw/zinc/38/03/65/351380365.db2.gz QRVYMYQHRABGQW-UMNHJUIQSA-N 0 0 180.291 3.182 50 0 AGAARN Oc1cccc(-c2cccc(F)c2)c1 16946966 351381006 /nfs/dbraw/zinc/38/10/06/351381006.db2.gz PFZUGPINHJHSJT-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN c1ccc(-c2ccc3c(c2)CCN3)cc1 16946453 351381030 /nfs/dbraw/zinc/38/10/30/351381030.db2.gz OTLWHHHZQLDXEK-UHFFFAOYSA-N 0 0 195.265 3.322 50 0 in-vitro AGAARN CC(C)C1CCC(C(C)(C)O)CC1 16982906 351381066 /nfs/dbraw/zinc/38/10/66/351381066.db2.gz YVJDFHXFDFYOME-UHFFFAOYSA-N 0 0 184.323 3.220 50 0 AGAARN Oc1cccc(-c2ccccc2F)c1 16946968 351381081 /nfs/dbraw/zinc/38/10/81/351381081.db2.gz JSIXOTPZDBZVQP-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN Oc1cccc(-c2cccs2)c1 16945868 351381091 /nfs/dbraw/zinc/38/10/91/351381091.db2.gz JNRLPFAEBJQNQG-UHFFFAOYSA-N 0 0 176.240 3.121 50 0 in-vitro AGAARN Oc1cccc(-c2ccc(F)cc2)c1 16946963 351381217 /nfs/dbraw/zinc/38/12/17/351381217.db2.gz JCZGBYKFVYILAO-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN Oc1ccc(-c2cccs2)cc1 16945870 351381335 /nfs/dbraw/zinc/38/13/35/351381335.db2.gz RUZWJMSQCFYNAM-UHFFFAOYSA-N 0 0 176.240 3.121 50 0 AGAARN S=C1S[C@H]2CCCC[C@H]2S1 16976209 351381462 /nfs/dbraw/zinc/38/14/62/351381462.db2.gz FFIFYXTYVXGTRN-OLQVQODUSA-N 0 0 190.358 3.063 50 0 AGAARN C[C@@H](O)c1ccccc1-c1ccccc1 17379610 351384161 /nfs/dbraw/zinc/38/41/61/351384161.db2.gz ZCJANMPFIVCFCY-LLVKDONJSA-N 0 0 198.265 3.407 50 0 in-vitro AGAARN CC[C@@H](C)Nc1ccc(C)cc1 19772138 351393671 /nfs/dbraw/zinc/39/36/71/351393671.db2.gz GVXNRFKKOMDDKG-SNVBAGLBSA-N 0 0 163.264 3.205 50 0 AGAARN CC[C@@H](C)Nc1cccc(F)c1 19772290 351394006 /nfs/dbraw/zinc/39/40/06/351394006.db2.gz KMZTXYOXVBVMJN-MRVPVSSYSA-N 0 0 167.227 3.036 50 0 AGAARN CCOc1ccc(N[C@H](C)CC)cc1 19772334 351394236 /nfs/dbraw/zinc/39/42/36/351394236.db2.gz XAROSYDTKRFVLL-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN CCOc1ccc(N[C@@H](C)CC)cc1 19772333 351394418 /nfs/dbraw/zinc/39/44/18/351394418.db2.gz XAROSYDTKRFVLL-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN CCOc1ccccc1N[C@@H](C)CC 19772345 351394544 /nfs/dbraw/zinc/39/45/44/351394544.db2.gz FTWFPCUYDUKCQG-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN CC[C@@H](C)Nc1ccccc1F 19772285 351394546 /nfs/dbraw/zinc/39/45/46/351394546.db2.gz YHLXCYHEGHDTEM-MRVPVSSYSA-N 0 0 167.227 3.036 50 0 AGAARN CCOc1ccccc1N[C@H](C)CC 19772347 351394645 /nfs/dbraw/zinc/39/46/45/351394645.db2.gz FTWFPCUYDUKCQG-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN c1ccc(NCc2ccsc2)cc1 19879256 351396501 /nfs/dbraw/zinc/39/65/01/351396501.db2.gz HWOSDBJDFAJPFH-UHFFFAOYSA-N 0 0 189.283 3.360 50 0 in-vitro AGAARN CCSc1ccccc1C(C)=O 19871657 351396621 /nfs/dbraw/zinc/39/66/21/351396621.db2.gz DRZLTLOQRZJNCW-UHFFFAOYSA-N 0 0 180.272 3.001 50 0 in-vitro AGAARN CC(C)CNc1cc(F)ccc1F 19907783 351397674 /nfs/dbraw/zinc/39/76/74/351397674.db2.gz BKRGEGDVECZYQM-UHFFFAOYSA-N 0 0 185.217 3.033 50 0 AGAARN CC[C@@H](C)Nc1cc(C)ccc1OC 19914556 351397760 /nfs/dbraw/zinc/39/77/60/351397760.db2.gz DSAUYZLUZFROEL-SNVBAGLBSA-N 0 0 193.290 3.214 50 0 AGAARN CC(C)CNc1ccc(Cl)cc1 19921045 351397778 /nfs/dbraw/zinc/39/77/78/351397778.db2.gz PTQOMEKCDOOALF-UHFFFAOYSA-N 0 0 183.682 3.408 50 0 in-vitro AGAARN CC(C)CCNc1ccc(F)c(F)c1 19918128 351397884 /nfs/dbraw/zinc/39/78/84/351397884.db2.gz VPQDAKCRXQISSV-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN CC[C@@H](C)Nc1ccc2c(c1)CCC2 19913988 351397986 /nfs/dbraw/zinc/39/79/86/351397986.db2.gz GXZVIYCWXCXSNJ-SNVBAGLBSA-N 0 0 189.302 3.386 50 0 AGAARN CC(C)CNc1ccc(F)c(F)c1 19918115 351398026 /nfs/dbraw/zinc/39/80/26/351398026.db2.gz MHBHCBUMBXZLJA-UHFFFAOYSA-N 0 0 185.217 3.033 50 0 AGAARN CCOc1ccccc1NCC(C)C 19903871 351398061 /nfs/dbraw/zinc/39/80/61/351398061.db2.gz WZVKGZZTSHUUCZ-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN CC(C)CCNc1cccc(F)c1 19920607 351398109 /nfs/dbraw/zinc/39/81/09/351398109.db2.gz MGFCNSGEKNUYFS-UHFFFAOYSA-N 0 0 181.254 3.284 50 0 AGAARN CCOc1ccc(NCC(C)C)cc1 19902196 351398168 /nfs/dbraw/zinc/39/81/68/351398168.db2.gz AEKUPXBJURHMEC-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN CC(C)CNc1ccc2c(c1)CCC2 19913744 351398212 /nfs/dbraw/zinc/39/82/12/351398212.db2.gz QBDGXWWZZRULJI-UHFFFAOYSA-N 0 0 189.302 3.243 50 0 AGAARN CCSc1nc(C)c(CC(C)C)[nH]1 20028140 351398654 /nfs/dbraw/zinc/39/86/54/351398654.db2.gz IIDMWVZITAWAFR-UHFFFAOYSA-N 0 0 198.335 3.029 50 0 AGAARN O=Cc1csc(-c2ccccc2)c1 20032333 351398675 /nfs/dbraw/zinc/39/86/75/351398675.db2.gz MRQNPSAUIRGUSO-UHFFFAOYSA-N 0 0 188.251 3.228 50 0 AGAARN CC[C@@H](C)Nc1ccccc1C 19965107 351398819 /nfs/dbraw/zinc/39/88/19/351398819.db2.gz JJZPBBNEMGOLAZ-SNVBAGLBSA-N 0 0 163.264 3.205 50 0 AGAARN CC[C@@H](C)Nc1ccc(F)cc1 19942468 351398882 /nfs/dbraw/zinc/39/88/82/351398882.db2.gz GRFYYFQPCIDRPU-MRVPVSSYSA-N 0 0 167.227 3.036 50 0 AGAARN CC(C)CNc1ccccc1Cl 19942562 351398924 /nfs/dbraw/zinc/39/89/24/351398924.db2.gz QEMSHQQIJMBEMP-UHFFFAOYSA-N 0 0 183.682 3.408 50 0 AGAARN CC(C)CCNc1ccccc1F 19944262 351399000 /nfs/dbraw/zinc/39/90/00/351399000.db2.gz KEUYSFXRBLWDKT-UHFFFAOYSA-N 0 0 181.254 3.284 50 0 AGAARN CC[C@@H](C)CNc1ccccc1C 20023797 351399044 /nfs/dbraw/zinc/39/90/44/351399044.db2.gz AFVHUYGFOGFTAY-SNVBAGLBSA-N 0 0 177.291 3.453 50 0 AGAARN CC[C@@H](C)Nc1cc(F)ccc1C 19953755 351399141 /nfs/dbraw/zinc/39/91/41/351399141.db2.gz QEAKAZZJLJAPQZ-SECBINFHSA-N 0 0 181.254 3.345 50 0 AGAARN CC[C@@H](C)Nc1ccc(F)cc1C 19961476 351399175 /nfs/dbraw/zinc/39/91/75/351399175.db2.gz KKYVURDPXFVVRL-SECBINFHSA-N 0 0 181.254 3.345 50 0 AGAARN CC[C@@H](C)CNc1ccccc1OC 20086891 351400117 /nfs/dbraw/zinc/40/01/17/351400117.db2.gz KSYUOWDKOTYTCC-SNVBAGLBSA-N 0 0 193.290 3.153 50 0 AGAARN CC[C@@H](C)CNc1ccc(OC)cc1 20092859 351401763 /nfs/dbraw/zinc/40/17/63/351401763.db2.gz WBMYUMHFCCNMPG-SNVBAGLBSA-N 0 0 193.290 3.153 50 0 AGAARN CC(C)CCNc1c(F)cccc1F 20359430 351404616 /nfs/dbraw/zinc/40/46/16/351404616.db2.gz FOYHSSUHBRMDPQ-UHFFFAOYSA-N 0 0 199.244 3.423 50 0 AGAARN C[C@@H]1CCCC[C@H]1Nc1ccccn1 20561828 351405845 /nfs/dbraw/zinc/40/58/45/351405845.db2.gz SKFMOLHFUXZZPK-GHMZBOCLSA-N 0 0 190.290 3.072 50 0 AGAARN C[C@@H]1CCCC[C@@H]1Nc1ccccn1 20561822 351406032 /nfs/dbraw/zinc/40/60/32/351406032.db2.gz SKFMOLHFUXZZPK-MNOVXSKESA-N 0 0 190.290 3.072 50 0 AGAARN CC[C@@H](C)Nc1cc(C)ccc1F 20471619 351406119 /nfs/dbraw/zinc/40/61/19/351406119.db2.gz CYEIQQKNVAOWMH-SECBINFHSA-N 0 0 181.254 3.345 50 0 AGAARN CC(C)C(=O)c1cc2ccccc2o1 20592578 351406160 /nfs/dbraw/zinc/40/61/60/351406160.db2.gz IGAIWEBMXRYARK-UHFFFAOYSA-N 0 0 188.226 3.272 50 0 in-vitro AGAARN CC(C)CNc1c(F)cccc1F 20476284 351406165 /nfs/dbraw/zinc/40/61/65/351406165.db2.gz KHTPWWXAPNHMQN-UHFFFAOYSA-N 0 0 185.217 3.033 50 0 AGAARN Cc1ccc(F)c(NC2CCCC2)c1 20471840 351406241 /nfs/dbraw/zinc/40/62/41/351406241.db2.gz OLACPZKFOVKQBS-UHFFFAOYSA-N 0 0 193.265 3.489 50 0 AGAARN CC[C@@H](C)CNc1c(F)cccc1F 20476026 351406280 /nfs/dbraw/zinc/40/62/80/351406280.db2.gz PAFYKCYLXBJKNF-MRVPVSSYSA-N 0 0 199.244 3.423 50 0 AGAARN CC[C@H](C)Nc1cc(C)ccc1F 20471620 351406448 /nfs/dbraw/zinc/40/64/48/351406448.db2.gz CYEIQQKNVAOWMH-VIFPVBQESA-N 0 0 181.254 3.345 50 0 AGAARN CC[C@@H](C)CNc1ccc(F)cc1 20556441 351406451 /nfs/dbraw/zinc/40/64/51/351406451.db2.gz HCFBSQODGSPJDN-SECBINFHSA-N 0 0 181.254 3.284 50 0 AGAARN CC[C@@H](C)CNc1cc(F)ccc1F 21504882 351407392 /nfs/dbraw/zinc/40/73/92/351407392.db2.gz CTJJVOZJCBXHEW-MRVPVSSYSA-N 0 0 199.244 3.423 50 0 AGAARN CC[C@@H](C)CNc1cccc(C)c1 21053544 351407561 /nfs/dbraw/zinc/40/75/61/351407561.db2.gz MYPOWKBOJVQEGT-SNVBAGLBSA-N 0 0 177.291 3.453 50 0 AGAARN CSc1cccc(Cl)c1C 21303101 351407694 /nfs/dbraw/zinc/40/76/94/351407694.db2.gz QNMYJMZVOFQIRD-UHFFFAOYSA-N 0 0 172.680 3.370 50 0 AGAARN CC[C@@H](C)CNc1ccc(F)c(F)c1 21014822 351407812 /nfs/dbraw/zinc/40/78/12/351407812.db2.gz ZUFGQZDMEJUCDX-MRVPVSSYSA-N 0 0 199.244 3.423 50 0 AGAARN CC[C@@H](C)CNc1ccc(C)cc1 21519218 351408743 /nfs/dbraw/zinc/40/87/43/351408743.db2.gz QZZIFPBHVUNAQI-SNVBAGLBSA-N 0 0 177.291 3.453 50 0 AGAARN O=Cc1ccc2cc(Cl)ccc2c1 21984110 351409069 /nfs/dbraw/zinc/40/90/69/351409069.db2.gz LTAQGUGNWJBFTN-UHFFFAOYSA-N 0 0 190.629 3.306 50 0 AGAARN CC[C@@H](C)CNc1ccccc1F 21513384 351409289 /nfs/dbraw/zinc/40/92/89/351409289.db2.gz WNNLJBQQGAQOLV-SECBINFHSA-N 0 0 181.254 3.284 50 0 AGAARN O=Cc1ccc2c(c1)[nH]c1ccccc12 22003786 351411252 /nfs/dbraw/zinc/41/12/52/351411252.db2.gz LCENSQOWDHIKAN-UHFFFAOYSA-N 0 0 195.221 3.134 50 0 in-vivo AGAARN C[C@@H]1Cc2ccc3ccccc3c2C1=O 22113848 351412112 /nfs/dbraw/zinc/41/21/12/351412112.db2.gz WZQMTXDLOOIQDN-SECBINFHSA-N 0 0 196.249 3.215 50 0 AGAARN CC[C@@H](C)CNc1cccc(F)c1 22154030 351412608 /nfs/dbraw/zinc/41/26/08/351412608.db2.gz XEUGFHWEUWBVHS-SECBINFHSA-N 0 0 181.254 3.284 50 0 AGAARN O=Cc1cc(-c2ccsc2)cs1 22200972 351413130 /nfs/dbraw/zinc/41/31/30/351413130.db2.gz PIXDIVGXUUHIPV-UHFFFAOYSA-N 0 0 194.280 3.289 50 0 AGAARN OCc1cc2ccc(Cl)cc2s1 29753844 351422543 /nfs/dbraw/zinc/42/25/43/351422543.db2.gz VGQQRAFINZGCNU-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 in-vitro AGAARN CCCCCC(=O)C=C(C)C 31622892 351422938 /nfs/dbraw/zinc/42/29/38/351422938.db2.gz LVVHLEIGMGTYJL-UHFFFAOYSA-N 0 0 154.253 3.102 50 0 AGAARN CC(C)CC(=O)c1ccc(F)cc1 32007417 351425838 /nfs/dbraw/zinc/42/58/38/351425838.db2.gz PYDJZEHLHFCHDA-UHFFFAOYSA-N 0 0 180.222 3.055 50 0 in-vitro AGAARN CC(C)C(=O)c1cccc(Cl)c1 32178910 351426781 /nfs/dbraw/zinc/42/67/81/351426781.db2.gz UVZXOZZFQHKFDK-UHFFFAOYSA-N 0 0 182.650 3.179 50 0 AGAARN CC[C@@H](C)c1ccc(OC)cc1 32153654 351426817 /nfs/dbraw/zinc/42/68/17/351426817.db2.gz SNFIOPFQNROLBN-SECBINFHSA-N 0 0 164.248 3.209 50 0 AGAARN Cc1ccccc1NC(C)(C)C 32146851 351426886 /nfs/dbraw/zinc/42/68/86/351426886.db2.gz WXKZVDJCDSIHKG-UHFFFAOYSA-N 0 0 163.264 3.205 50 0 AGAARN CC(C)CCOc1ccccc1 32147188 351426965 /nfs/dbraw/zinc/42/69/65/351426965.db2.gz ZSBTVXBAENDZBH-UHFFFAOYSA-N 0 0 164.248 3.112 50 0 AGAARN CC(C)(O)c1ccc2ccccc2c1 32210429 351427909 /nfs/dbraw/zinc/42/79/09/351427909.db2.gz CSONNHKIVVSLQQ-UHFFFAOYSA-N 0 0 186.254 3.067 50 0 AGAARN O=Cc1cc2c(Cl)cccc2s1 32911315 351428515 /nfs/dbraw/zinc/42/85/15/351428515.db2.gz NSKSTUZQSQFGOH-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 AGAARN c1ccc2c(-n3ccnc3)cccc2c1 32936452 351430610 /nfs/dbraw/zinc/43/06/10/351430610.db2.gz PSZSCCJAIZGKSE-UHFFFAOYSA-N 0 0 194.237 3.026 50 0 AGAARN Oc1cccc2c1oc1ccccc12 33505993 351431042 /nfs/dbraw/zinc/43/10/42/351431042.db2.gz ZYGJIKIEQYYOKG-UHFFFAOYSA-N 0 0 184.194 3.292 50 0 AGAARN CCOc1cc(Cl)ccc1Cl 33608164 351431180 /nfs/dbraw/zinc/43/11/80/351431180.db2.gz OVAZWESSMNUVSU-UHFFFAOYSA-N 0 0 191.057 3.392 50 0 AGAARN Oc1cccc2c1[nH]c1ccccc12 34064621 351433293 /nfs/dbraw/zinc/43/32/93/351433293.db2.gz QBPAUIDFWFXLKB-UHFFFAOYSA-N 0 0 183.210 3.027 50 0 AGAARN Oc1ccc(OC2CCCCC2)cc1 34100120 351434374 /nfs/dbraw/zinc/43/43/74/351434374.db2.gz OTDAKOHTLSGIIA-UHFFFAOYSA-N 0 0 192.258 3.104 50 0 in-vitro AGAARN CCSc1ccccc1CC 34273461 351437923 /nfs/dbraw/zinc/43/79/23/351437923.db2.gz HPAJKAYFKLXAFZ-UHFFFAOYSA-N 0 0 166.289 3.361 50 0 AGAARN Oc1ccccc1SC(F)(F)F 34380916 351440030 /nfs/dbraw/zinc/44/00/30/351440030.db2.gz QIVDFUUJJILMTQ-UHFFFAOYSA-N 0 0 194.177 3.004 50 0 in-vitro AGAARN COc1cccc2c1[nH]c1ccccc12 34450598 351440387 /nfs/dbraw/zinc/44/03/87/351440387.db2.gz GUBGUXGKVFBTRZ-UHFFFAOYSA-N 0 0 197.237 3.330 50 0 AGAARN Cc1cc2cc[nH]c2cc1Cl 34448804 351440501 /nfs/dbraw/zinc/44/05/01/351440501.db2.gz SZUUANOGBHUNNS-UHFFFAOYSA-N 0 0 165.623 3.130 50 0 in-vitro AGAARN c1ccc([C@@H]2CNc3ccccc32)cc1 34568444 351442467 /nfs/dbraw/zinc/44/24/67/351442467.db2.gz XJBKGXQZXZXBRT-ZDUSSCGKSA-N 0 0 195.265 3.244 50 0 in-vitro AGAARN c1ccc([C@H]2CNc3ccccc32)cc1 34568446 351442505 /nfs/dbraw/zinc/44/25/05/351442505.db2.gz XJBKGXQZXZXBRT-CYBMUJFWSA-N 0 0 195.265 3.244 50 0 in-vitro AGAARN c1ccc(-n2ccc3ccccc32)nc1 34562656 351442604 /nfs/dbraw/zinc/44/26/04/351442604.db2.gz VSKZGHVPGOMFAV-UHFFFAOYSA-N 0 0 194.237 3.026 50 0 AGAARN Cc1cc(C(C)C)cc(C)c1N 34568630 351442749 /nfs/dbraw/zinc/44/27/49/351442749.db2.gz BOPMVGRIPMVYHD-UHFFFAOYSA-N 0 0 163.264 3.009 50 0 in-vitro AGAARN c1ccc(-c2cc3ncccc3o2)cc1 34589935 351443079 /nfs/dbraw/zinc/44/30/79/351443079.db2.gz IZQVYGNVFNSARJ-UHFFFAOYSA-N 0 0 195.221 3.495 50 0 AGAARN CCS[C@@H]1CCNc2ccccc21 34589888 351443271 /nfs/dbraw/zinc/44/32/71/351443271.db2.gz UEMUOVZHTFJQIZ-LLVKDONJSA-N 0 0 193.315 3.296 50 0 in-vitro AGAARN CCS[C@H]1CCNc2ccccc21 34589889 351443658 /nfs/dbraw/zinc/44/36/58/351443658.db2.gz UEMUOVZHTFJQIZ-NSHDSACASA-N 0 0 193.315 3.296 50 0 in-vitro AGAARN O[C@H](CC1CCCC1)c1ccccc1 34614661 351444651 /nfs/dbraw/zinc/44/46/51/351444651.db2.gz PQNHZPZKBSINCJ-CYBMUJFWSA-N 0 0 190.286 3.300 50 0 in-vitro AGAARN c1ccc(-c2cccc3c2CCN3)cc1 34750862 351445812 /nfs/dbraw/zinc/44/58/12/351445812.db2.gz LYOLFBFLUVRUCT-UHFFFAOYSA-N 0 0 195.265 3.322 50 0 in-vitro AGAARN c1ccc2[nH]c(C3CCCC3)nc2c1 35165580 351448114 /nfs/dbraw/zinc/44/81/14/351448114.db2.gz JIHVGOLTABHOBF-UHFFFAOYSA-N 0 0 186.258 3.221 50 0 AGAARN CC[C@@H](C)Sc1ccc(N)c(C)c1 35278614 351449688 /nfs/dbraw/zinc/44/96/88/351449688.db2.gz BHQBZLMFLIYLKF-SECBINFHSA-N 0 0 195.331 3.468 50 0 in-vitro AGAARN CCOc1cccc(C(C)(F)F)c1 35604919 351451667 /nfs/dbraw/zinc/45/16/67/351451667.db2.gz QQRXDPGAFZULAW-UHFFFAOYSA-N 0 0 186.201 3.197 50 0 AGAARN c1ccc2oc(-c3ccno3)cc2c1 36354465 351456874 /nfs/dbraw/zinc/45/68/74/351456874.db2.gz PBYBERRNJCUJJK-UHFFFAOYSA-N 0 0 185.182 3.088 50 0 AGAARN S=c1[nH]c(-c2ccccc2)co1 36532697 351457524 /nfs/dbraw/zinc/45/75/24/351457524.db2.gz ADWVAVYROMEPCK-UHFFFAOYSA-N 0 0 177.228 3.004 50 0 in-vitro AGAARN C[C@@H]1CCC[C@H](Nc2ccccn2)C1 37255998 351465251 /nfs/dbraw/zinc/46/52/51/351465251.db2.gz CHVPRQHUZNJCFJ-MNOVXSKESA-N 0 0 190.290 3.072 50 0 AGAARN C[C@@H]1CCC[C@@H](Nc2ccccn2)C1 37256002 351465645 /nfs/dbraw/zinc/46/56/45/351465645.db2.gz CHVPRQHUZNJCFJ-GHMZBOCLSA-N 0 0 190.290 3.072 50 0 AGAARN CC(C)CC(=O)c1cccc(F)c1 37463945 351467701 /nfs/dbraw/zinc/46/77/01/351467701.db2.gz DRUBNGZGDPFQGJ-UHFFFAOYSA-N 0 0 180.222 3.055 50 0 AGAARN O[C@@H](c1cccc(F)c1)C1CCCC1 37464449 351467866 /nfs/dbraw/zinc/46/78/66/351467866.db2.gz YJXHONVUEUPTHT-GFCCVEGCSA-N 0 0 194.249 3.049 50 0 AGAARN CC(C)CCC(=O)C(C)(C)C 37479149 351468979 /nfs/dbraw/zinc/46/89/79/351468979.db2.gz WEZPUQPROWKXCL-UHFFFAOYSA-N 0 0 156.269 3.038 50 0 in-vitro AGAARN CCOc1cccc(N[C@H](C)CC)c1 37780329 351473665 /nfs/dbraw/zinc/47/36/65/351473665.db2.gz OJWAFSCIKIKWQX-SNVBAGLBSA-N 0 0 193.290 3.296 50 0 AGAARN CCOc1cccc(NCC(C)C)c1 37780283 351474044 /nfs/dbraw/zinc/47/40/44/351474044.db2.gz PTGGSTGKFAUVLC-UHFFFAOYSA-N 0 0 193.290 3.153 50 0 AGAARN CCOc1cccc(N[C@@H](C)CC)c1 37780330 351474263 /nfs/dbraw/zinc/47/42/63/351474263.db2.gz OJWAFSCIKIKWQX-JTQLQIEISA-N 0 0 193.290 3.296 50 0 AGAARN c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1N2 39208693 351497710 /nfs/dbraw/zinc/49/77/10/351497710.db2.gz LDGKFQONDQVMAF-AAEUAGOBSA-N 0 0 187.286 3.213 50 0 in-vitro AGAARN c1ccc2c(c1)C[C@@H]1CCCC[C@H]1N2 39208695 351497969 /nfs/dbraw/zinc/49/79/69/351497969.db2.gz LDGKFQONDQVMAF-WCQYABFASA-N 0 0 187.286 3.213 50 0 in-vitro AGAARN O[C@H]1/C=C\CCCCCCCCC1 39238890 351498823 /nfs/dbraw/zinc/49/88/23/351498823.db2.gz HNTAJRDNEDXPDP-CUZBXDDWSA-N 0 0 182.307 3.428 50 0 AGAARN COc1cccc2[nH]c3ccccc3c12 39259632 351499713 /nfs/dbraw/zinc/49/97/13/351499713.db2.gz LWPBIJIJIJTNOR-UHFFFAOYSA-N 0 0 197.237 3.330 50 0 AGAARN c1ccc2c(c1)NCC21CCCCC1 39644639 351503373 /nfs/dbraw/zinc/50/33/73/351503373.db2.gz RCCSQDBNKNGWCP-UHFFFAOYSA-N 0 0 187.286 3.314 50 0 in-vitro AGAARN Oc1cccc2cc(Cl)ccc12 39424640 351503405 /nfs/dbraw/zinc/50/34/05/351503405.db2.gz NRLZGPVINJTXJL-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 AGAARN c1ccc(-c2cc3ncccc3[nH]2)cc1 40448330 351506982 /nfs/dbraw/zinc/50/69/82/351506982.db2.gz MHTVGGZESFVQIQ-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 in-vitro AGAARN OCc1ccc(C2CCCCC2)cc1 41205088 351517673 /nfs/dbraw/zinc/51/76/73/351517673.db2.gz SMHACOFUYOUOBL-UHFFFAOYSA-N 0 0 190.286 3.227 50 0 in-vitro AGAARN CC[C@@H](C)c1cc(C=O)ccc1OC 42784100 351525052 /nfs/dbraw/zinc/52/50/52/351525052.db2.gz ICBNYMVJDIRCDW-SECBINFHSA-N 0 0 192.258 3.021 50 0 AGAARN CCOc1ccc(C=O)cc1C(C)C 42784097 351525508 /nfs/dbraw/zinc/52/55/08/351525508.db2.gz VYZGHUKLYCIHFZ-UHFFFAOYSA-N 0 0 192.258 3.021 50 0 AGAARN CC[C@@H](C)c1ccc(OC)c(C=O)c1 42784129 351525560 /nfs/dbraw/zinc/52/55/60/351525560.db2.gz RUNRWJJIDVWRIQ-SECBINFHSA-N 0 0 192.258 3.021 50 0 in-vitro AGAARN CCC[C@@H](CC)CC(=O)c1ncco1 43210543 351526231 /nfs/dbraw/zinc/52/62/31/351526231.db2.gz FDDHKQDUVYSDBK-SECBINFHSA-N 0 0 195.262 3.074 50 0 AGAARN Oc1ccc2ccc3c(c2c1)CCC3 43214928 351526405 /nfs/dbraw/zinc/52/64/05/351526405.db2.gz GRUVVAOCXFJTIT-UHFFFAOYSA-N 0 0 184.238 3.034 50 0 AGAARN CCC[C@H](CC)CC(=O)c1ncco1 43210545 351526554 /nfs/dbraw/zinc/52/65/54/351526554.db2.gz FDDHKQDUVYSDBK-VIFPVBQESA-N 0 0 195.262 3.074 50 0 AGAARN CC/C=C\CC[C@@H]1CCC(=O)C1 43763533 351534257 /nfs/dbraw/zinc/53/42/57/351534257.db2.gz GOJJUULPLKWFPP-UMBAGQNISA-N 0 0 166.264 3.102 50 0 AGAARN CC/C=C\CC[C@H]1CCC(=O)C1 43763534 351534770 /nfs/dbraw/zinc/53/47/70/351534770.db2.gz GOJJUULPLKWFPP-XOULXFPDSA-N 0 0 166.264 3.102 50 0 AGAARN O[C@@H]1C=CC23CCCCC12CCCC3 45028068 351542417 /nfs/dbraw/zinc/54/24/17/351542417.db2.gz NFNBLBPJYAPMSI-PNESKVBLSA-N 0 0 192.302 3.038 50 0 AGAARN c1ccc2cc(-c3ncc[nH]3)ccc2c1 45074626 351542443 /nfs/dbraw/zinc/54/24/43/351542443.db2.gz CGKIWDGOFLFAEZ-UHFFFAOYSA-N 0 0 194.237 3.230 50 0 AGAARN C[C@@H]1CCCC(C)(C)CCC1=O 45027932 351542542 /nfs/dbraw/zinc/54/25/42/351542542.db2.gz OSJZBZPBSSATMP-SECBINFHSA-N 0 0 168.280 3.182 50 0 AGAARN Oc1cc(F)cc(-c2ccccc2)c1 47207604 351544868 /nfs/dbraw/zinc/54/48/68/351544868.db2.gz PFKTZDDAPYXWOZ-UHFFFAOYSA-N 0 0 188.201 3.198 50 0 in-vitro AGAARN c1cc2c(c3c1CCCC3)CCCC2 49984518 351549828 /nfs/dbraw/zinc/54/98/28/351549828.db2.gz YSZLFGZFQTTZIQ-UHFFFAOYSA-N 0 0 186.298 3.444 50 0 in-vitro AGAARN OCc1cc2cc(Cl)ccc2s1 52507724 351567444 /nfs/dbraw/zinc/56/74/44/351567444.db2.gz FCOZSABHIQGAHY-UHFFFAOYSA-N 0 0 198.674 3.047 50 0 in-vitro AGAARN O=Cc1cc2cc(Cl)ccc2s1 52507727 351567764 /nfs/dbraw/zinc/56/77/64/351567764.db2.gz ZKNZDTHWZYRQIH-UHFFFAOYSA-N 0 0 196.658 3.367 50 0 in-vitro AGAARN C[C@@H]1CC[C@H]2[C@@H](C1)C2(C)C 60194477 351582396 /nfs/dbraw/zinc/58/23/96/351582396.db2.gz BWRHOYDPVJPXMF-HRDYMLBCSA-N 0 0 138.254 3.079 50 0 in-vitro AGAARN c1ccc2c(c1)CCNc1ccccc1-2 57218833 351577303 /nfs/dbraw/zinc/57/73/03/351577303.db2.gz DPTWHLYOYXIHOG-UHFFFAOYSA-N 0 0 195.265 3.322 50 0 AGAARN C[C@@H](c1ccccc1)C(F)(F)F 60247691 351582250 /nfs/dbraw/zinc/58/22/50/351582250.db2.gz LXYXDDCJRHYYKF-ZETCQYMHSA-N 0 0 174.165 3.352 50 0 AGAARN CCc1ccc(C)c(Br)c1 60249371 351582537 /nfs/dbraw/zinc/58/25/37/351582537.db2.gz AKZQNPQRQREPBF-UHFFFAOYSA-N 0 0 199.091 3.320 50 0 AGAARN c1ccc2[nH]c(C3CC3)cc2c1 61715008 351583893 /nfs/dbraw/zinc/58/38/93/351583893.db2.gz INCAQIRDTKGRNM-UHFFFAOYSA-N 0 0 157.216 3.045 50 0 AGAARN C[C@@H]1CC(=O)C[C@@H](c2ccccc2)C1 62719680 351589837 /nfs/dbraw/zinc/58/98/37/351589837.db2.gz UXNQEKBXCVHUOD-JQWIXIFHSA-N 0 0 188.270 3.159 50 0 in-vitro AGAARN Oc1ccc2cccc(Cl)c2c1 62718984 351589989 /nfs/dbraw/zinc/58/99/89/351589989.db2.gz XSMAIDLOXKONHB-UHFFFAOYSA-N 0 0 178.618 3.199 50 0 AGAARN c1ccc(COC2CCCC2)cc1 65337281 351592320 /nfs/dbraw/zinc/59/23/20/351592320.db2.gz XQCOUULIMKYHIU-UHFFFAOYSA-N 0 0 176.259 3.146 50 0 in-vitro AGAARN CC(C)COc1cccc(Cl)c1 70233498 351602731 /nfs/dbraw/zinc/60/27/31/351602731.db2.gz 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O[C@@]12CCCCCCCC[C@H]1CC2 71774294 351612735 /nfs/dbraw/zinc/61/27/35/351612735.db2.gz QKMQHTQCWWUCOQ-NWDGAFQWSA-N 0 0 182.307 3.262 50 0 AGAARN O[C@]12CCCCCCCC[C@@H]1CC2 71774295 351613088 /nfs/dbraw/zinc/61/30/88/351613088.db2.gz QKMQHTQCWWUCOQ-NEPJUHHUSA-N 0 0 182.307 3.262 50 0 AGAARN C[C@@H]1CC[C@H]2[C@H]1C(=O)CCC2(C)C 71786134 351613998 /nfs/dbraw/zinc/61/39/98/351613998.db2.gz AVUXQDQHGOQGAS-YWVKMMECSA-N 0 0 180.291 3.038 50 0 AGAARN C[C@@H]1CC[C@@H]2C[C@H]1SC2(C)C 71791740 351614248 /nfs/dbraw/zinc/61/42/48/351614248.db2.gz FAXNZPOZWCWYBD-IWSPIJDZSA-N 0 0 170.321 3.317 50 0 in-vitro AGAARN C[C@@H]1C[C@@H](C)CC(C)(C)C1 72099278 351615053 /nfs/dbraw/zinc/61/50/53/351615053.db2.gz WOJSMJIXPQLESQ-RKDXNWHRSA-N 0 0 140.270 3.469 50 0 AGAARN Cc1ccccc1Oc1cccc(N)c1 78644608 351626872 /nfs/dbraw/zinc/62/68/72/351626872.db2.gz UKGBZDIJGCQUJD-UHFFFAOYSA-N 0 0 199.253 3.370 50 0 AGAARN c1ccc2sc(C3CC3)nc2c1 81973484 351634346 /nfs/dbraw/zinc/63/43/46/351634346.db2.gz 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