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CC(C)CC[C@@H](C#N)C(C)C 259431666 573374969 /nfs/dbraw/zinc/37/49/69/573374969.db2.gz PNDKEIYAPRENJP-JTQLQIEISA-N 0 0 153.269 3.218 10 30 AGEERN CC(C)CCC(=O)C1=CCCC1 50325220 573382886 /nfs/dbraw/zinc/38/28/86/573382886.db2.gz AVRISRDQBSBFIX-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=C[C@H](C)c1cc(C)c(N)c(C)c1 238375604 573385665 /nfs/dbraw/zinc/38/56/65/573385665.db2.gz HUQYYZIJDHJUGV-QMMMGPOBSA-N 0 0 175.275 3.175 10 30 AGEERN CC(C)[C@H](C=O)C1CCCCC1 107162264 573393736 /nfs/dbraw/zinc/39/37/36/573393736.db2.gz BWBNXEJNEBKVKZ-NSHDSACASA-N 0 0 168.280 3.038 10 30 AGEERN C#Cc1ccc(C)c2ccccc12 118288731 573393885 /nfs/dbraw/zinc/39/38/85/573393885.db2.gz ROMGHQGNPXTCSP-UHFFFAOYSA-N 0 0 166.223 3.130 10 30 AGEERN CC[C@H](C)[C@@H](C#N)c1ccccc1F 86386744 573393937 /nfs/dbraw/zinc/39/39/37/573393937.db2.gz DIUOWMMCFCRKEX-GXSJLCMTSA-N 0 0 191.249 3.479 10 30 AGEERN CC[C@@H](C)[C@@H](C#N)c1ccccc1F 86386742 573395242 /nfs/dbraw/zinc/39/52/42/573395242.db2.gz DIUOWMMCFCRKEX-MWLCHTKSSA-N 0 0 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CC(C)=CC(=O)[C@H]1CCC=C[C@H]1C 238400791 573453421 /nfs/dbraw/zinc/45/34/21/573453421.db2.gz OZEGVBGYCKGWAZ-MNOVXSKESA-N 0 0 178.275 3.124 10 30 AGEERN C[C@@H]1C=CC[C@]2(C)CC[C@@H](C=O)C[C@@H]12 238402608 573459781 /nfs/dbraw/zinc/45/97/81/573459781.db2.gz MGCDSBOERDLNMF-FVCCEPFGSA-N 0 0 192.302 3.204 10 30 AGEERN O=CC1CCC(c2ccsc2)CC1 259459650 573460146 /nfs/dbraw/zinc/46/01/46/573460146.db2.gz VZXQYPICSBVNOI-UHFFFAOYSA-N 0 0 194.299 3.221 10 30 AGEERN CC(C)(F)c1ccc(C#N)c(Cl)c1 258033476 573461004 /nfs/dbraw/zinc/46/10/04/573461004.db2.gz JEGITPJHUCNOHK-UHFFFAOYSA-N 0 0 197.640 3.416 10 30 AGEERN CCC/C=C/C/C=C/CC#CCCO 308592172 573461262 /nfs/dbraw/zinc/46/12/62/573461262.db2.gz PLOARXRGOCCDRV-AOSYACOCSA-N 0 0 192.302 3.065 10 30 AGEERN C=C[C@@](C)(CCCC)[C@H](O)CC 78963633 573461373 /nfs/dbraw/zinc/46/13/73/573461373.db2.gz RZQWCLVGOFSSJY-MNOVXSKESA-N 0 0 170.296 3.140 10 30 AGEERN N#C[C@@H](C1CCCCC1)C(F)(F)F 257814788 573461420 /nfs/dbraw/zinc/46/14/20/573461420.db2.gz CSRVOHGAMDJNPI-QMMMGPOBSA-N 0 0 191.196 3.269 10 30 AGEERN CCC/C=C\C/C=C/CC#CCCO 308592174 573461466 /nfs/dbraw/zinc/46/14/66/573461466.db2.gz PLOARXRGOCCDRV-KXKKYDSASA-N 0 0 192.302 3.065 10 30 AGEERN C=CC[C@H](C)c1cc(C)ns1 715816926 573467784 /nfs/dbraw/zinc/46/77/84/573467784.db2.gz YWVKZNAFTQSGGU-ZETCQYMHSA-N 0 0 167.277 3.131 10 30 AGEERN C=CC[C@H](C)[C@@]1(C=O)CCC[C@@H]1C 715815235 573467351 /nfs/dbraw/zinc/46/73/51/573467351.db2.gz QRZIWSXCNNOXSX-SRVKXCTJSA-N 0 0 180.291 3.204 10 30 AGEERN C=CC[C@@H](C)c1cc(C)ns1 715816923 573467406 /nfs/dbraw/zinc/46/74/06/573467406.db2.gz YWVKZNAFTQSGGU-SSDOTTSWSA-N 0 0 167.277 3.131 10 30 AGEERN C=CC[C@H](C)c1ccnn1C(C)C 715816266 573467414 /nfs/dbraw/zinc/46/74/14/573467414.db2.gz WOQYTFDPTPQNGO-JTQLQIEISA-N 0 0 178.279 3.144 10 30 AGEERN CSc1ccc(C#N)c(Cl)c1C 238409242 573467443 /nfs/dbraw/zinc/46/74/43/573467443.db2.gz XKCRBTHPDLLTHX-UHFFFAOYSA-N 0 0 197.690 3.242 10 30 AGEERN C[C@H]1O[C@@H]1c1ccc(C(C)(C)C)cc1 258664746 573467551 /nfs/dbraw/zinc/46/75/51/573467551.db2.gz FAZXBBGCPSIWKG-SKDRFNHKSA-N 0 0 190.286 3.444 10 30 AGEERN C=C[C@H](CC)[C@H](O)c1ccccc1C 308584597 573472062 /nfs/dbraw/zinc/47/20/62/573472062.db2.gz LMVIDZWKOGOEOY-YPMHNXCESA-N 0 0 190.286 3.241 10 30 AGEERN C=C[C@H](O)C[C@H]1[C@@H](C=C(C)C)C1(C)C 308593048 573472460 /nfs/dbraw/zinc/47/24/60/573472460.db2.gz QCKKCVGWIYQFRG-TUAOUCFPSA-N 0 0 194.318 3.162 10 30 AGEERN CCC/C=C(/CCC)C(C)=O 145422861 573481407 /nfs/dbraw/zinc/48/14/07/573481407.db2.gz AUXPFOMJVMFAIF-NTMALXAHSA-N 0 0 154.253 3.102 10 30 AGEERN C[C@@H]1CCC[C@@]1(C=O)[Si](C)(C)C 238415605 573484387 /nfs/dbraw/zinc/48/43/87/573484387.db2.gz PDBWAOQITJSTTC-ZJUUUORDSA-N 0 0 184.355 3.084 10 30 AGEERN CC1(C)CCC[C@](Cl)(C#N)CC1 83436735 573503061 /nfs/dbraw/zinc/50/30/61/573503061.db2.gz BWKIUQNQKMFNMV-SNVBAGLBSA-N 0 0 185.698 3.478 10 30 AGEERN CC[C@@H]1CCC[C@@](Cl)(C#N)CC1 83436733 573503176 /nfs/dbraw/zinc/50/31/76/573503176.db2.gz YBTMYEOZAZTQRK-ZJUUUORDSA-N 0 0 185.698 3.478 10 30 AGEERN CC(C)[C@@H]1CCC[C@H](C#N)CC1 83437304 573503524 /nfs/dbraw/zinc/50/35/24/573503524.db2.gz LQGKAPLICZJZBG-WDEREUQCSA-N 0 0 165.280 3.362 10 30 AGEERN CC(C)(F)c1cccc(CCC=O)c1 258050273 573503575 /nfs/dbraw/zinc/50/35/75/573503575.db2.gz KMGOAFZXQBJXDP-UHFFFAOYSA-N 0 0 194.249 3.023 10 30 AGEERN Cc1ccc(NCCCS)c(C)c1 258713331 573505101 /nfs/dbraw/zinc/50/51/01/573505101.db2.gz SQEFYLJGIWQIBN-UHFFFAOYSA-N 0 0 195.331 3.035 10 30 AGEERN CC1(C)CCC[C@@](Cl)(C#N)CC1 83436736 573505114 /nfs/dbraw/zinc/50/51/14/573505114.db2.gz BWKIUQNQKMFNMV-JTQLQIEISA-N 0 0 185.698 3.478 10 30 AGEERN CC[C@H]1CCC[C@](Cl)(C#N)CC1 83436732 573505333 /nfs/dbraw/zinc/50/53/33/573505333.db2.gz YBTMYEOZAZTQRK-VHSXEESVSA-N 0 0 185.698 3.478 10 30 AGEERN Cc1ccc(-c2occc2CC#N)cc1 259613348 573505402 /nfs/dbraw/zinc/50/54/02/573505402.db2.gz GVOPKVUYMUQUJQ-UHFFFAOYSA-N 0 0 197.237 3.321 10 30 AGEERN C=CC[C@](C)(C=O)Cc1ccccc1 238476896 573606583 /nfs/dbraw/zinc/60/65/83/573606583.db2.gz LBUKTODLZOMRPH-ZDUSSCGKSA-N 0 0 188.270 3.010 10 30 AGEERN CC(C)[C@H]1CCC[C@H](C#N)CC1 83437305 573506710 /nfs/dbraw/zinc/50/67/10/573506710.db2.gz LQGKAPLICZJZBG-QWRGUYRKSA-N 0 0 165.280 3.362 10 30 AGEERN CC[C@H]1CCC[C@@](Cl)(C#N)CC1 83436734 573506842 /nfs/dbraw/zinc/50/68/42/573506842.db2.gz YBTMYEOZAZTQRK-UWVGGRQHSA-N 0 0 185.698 3.478 10 30 AGEERN Cc1cc(C)c(F)c([C@@H](C)CC=O)c1 258050488 573507931 /nfs/dbraw/zinc/50/79/31/573507931.db2.gz KQGCTNYBLVALKO-VIFPVBQESA-N 0 0 194.249 3.135 10 30 AGEERN C=C1CC[C@@]2(CCC[C@@H](C)C2)C1=O 238418845 573507947 /nfs/dbraw/zinc/50/79/47/573507947.db2.gz QVIYUKNNWABULJ-BXKDBHETSA-N 0 0 178.275 3.102 10 30 AGEERN SCc1c[nH]c2ccc(Cl)cc12 258050276 573508012 /nfs/dbraw/zinc/50/80/12/573508012.db2.gz OHXVHRBELLDIIL-UHFFFAOYSA-N 0 0 197.690 3.251 10 30 AGEERN C=CC[C@H](OCC)c1ccccc1O 238256232 573508273 /nfs/dbraw/zinc/50/82/73/573508273.db2.gz QMIOZXONLQWBFQ-LBPRGKRZSA-N 0 0 192.258 3.046 10 30 AGEERN C=C[C@@H]1C[C@@H](O)[C@@]1(CC)CCCC 238256303 573514185 /nfs/dbraw/zinc/51/41/85/573514185.db2.gz LKLUHQZSADPGFJ-UTUOFQBUSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(C)C(=O)O[C@H](C)CCCCCC 33605230 573514256 /nfs/dbraw/zinc/51/42/56/573514256.db2.gz KUZUWYWVINGZKL-LLVKDONJSA-N 0 0 198.306 3.465 10 30 AGEERN CCCCC[C@H](C)CC#N 33608846 573521559 /nfs/dbraw/zinc/52/15/59/573521559.db2.gz BEEDZKVDQYSTPC-VIFPVBQESA-N 0 0 139.242 3.116 10 30 AGEERN C=C([C@H](C)C(C)=O)[C@@H](C)C(C)(C)C 33607055 573522003 /nfs/dbraw/zinc/52/20/03/573522003.db2.gz FRUPGGSBENIUTJ-VHSXEESVSA-N 0 0 182.307 3.450 10 30 AGEERN CCC[C@@H](C=O)C[C@@H](C)CC 33608604 573522437 /nfs/dbraw/zinc/52/24/37/573522437.db2.gz HQLAVQPOKLGNDL-VHSXEESVSA-N 0 0 156.269 3.038 10 30 AGEERN Fc1ccc2cc(CS)oc2c1 258057525 573522439 /nfs/dbraw/zinc/52/24/39/573522439.db2.gz OSWNMTCHOHUMKH-UHFFFAOYSA-N 0 0 182.219 3.002 10 30 AGEERN CCC[C@H](C=O)C[C@@H](C)CC 33608602 573522896 /nfs/dbraw/zinc/52/28/96/573522896.db2.gz HQLAVQPOKLGNDL-UWVGGRQHSA-N 0 0 156.269 3.038 10 30 AGEERN C/C=C/C=C\[C@@H](C#N)Nc1ccccc1 308612091 573523695 /nfs/dbraw/zinc/52/36/95/573523695.db2.gz AMVIOWGDMPMCQN-GFRTYLGWSA-N 0 0 198.269 3.123 10 30 AGEERN C=C1CCC[C@@]2(C)CCCC(=O)[C@@H]12 238424982 573524100 /nfs/dbraw/zinc/52/41/00/573524100.db2.gz PCCFKQQMESSPIP-NEPJUHHUSA-N 0 0 178.275 3.102 10 30 AGEERN C=C1CCC[C@@]2(C)CCC(=O)[C@]12C 238425234 573524200 /nfs/dbraw/zinc/52/42/00/573524200.db2.gz KAVQNLWTYLKLAO-RYUDHWBXSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1cccc([C@](C)(C#N)CCC#N)c1 259489929 573527301 /nfs/dbraw/zinc/52/73/01/573527301.db2.gz IPMIMEGXBBNVLO-ZDUSSCGKSA-N 0 0 198.269 3.080 10 30 AGEERN C=C([C@@H](C)C(C)(C)C)[C@@H](C)C(C)=O 33607053 573526565 /nfs/dbraw/zinc/52/65/65/573526565.db2.gz FRUPGGSBENIUTJ-NXEZZACHSA-N 0 0 182.307 3.450 10 30 AGEERN C=C1C[C@H](C#N)C2(CCCCC2)C1 39111387 573542105 /nfs/dbraw/zinc/54/21/05/573542105.db2.gz ALXMZIHYELATOM-LLVKDONJSA-N 0 0 175.275 3.427 10 30 AGEERN C/C=C\CCCC#C[C@@H](O)C(C)(C)C 308615932 573542309 /nfs/dbraw/zinc/54/23/09/573542309.db2.gz AEQJXAGYWOZQNZ-FOQNGQEVSA-N 0 0 194.318 3.143 10 30 AGEERN C[C@@H]1CCC[C@@]1(C#N)c1cccs1 86658288 573544860 /nfs/dbraw/zinc/54/48/60/573544860.db2.gz UVYPVXGQYFTKHS-KOLCDFICSA-N 0 0 191.299 3.329 10 30 AGEERN C[C@@H](F)[C@H](C=O)C1CCCCCC1 257824463 573544919 /nfs/dbraw/zinc/54/49/19/573544919.db2.gz GVIZKOYUEPWLIX-KOLCDFICSA-N 0 0 186.270 3.130 10 30 AGEERN CCCS[C@@]1(C#N)CCC[C@@H]1C 86658302 573544931 /nfs/dbraw/zinc/54/49/31/573544931.db2.gz IOIXBLBANBUVPM-VHSXEESVSA-N 0 0 183.320 3.212 10 30 AGEERN Cc1ccccc1N=CCC=CC=O 308626647 573544291 /nfs/dbraw/zinc/54/42/91/573544291.db2.gz MXRFHKLRTYTXSV-OZHRTIGASA-N 0 0 187.242 3.325 10 30 AGEERN C=C=C(CC=C)[C@@H](O)c1ccccc1 238678080 573544347 /nfs/dbraw/zinc/54/43/47/573544347.db2.gz ZPTJDSUDEMFIDK-CYBMUJFWSA-N 0 0 186.254 3.007 10 30 AGEERN CC[C@@H](C)CC1=CC(=O)CCC1 83534784 573544460 /nfs/dbraw/zinc/54/44/60/573544460.db2.gz JTMKXQJLTIQUEI-SECBINFHSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)[C@@H]1CC[C@@H](C)C=C1C(C)=O 238435419 573544467 /nfs/dbraw/zinc/54/44/67/573544467.db2.gz HACSSVXGHROHGW-KOLCDFICSA-N 0 0 178.275 3.124 10 30 AGEERN CC1(C)CCC=C2C[C@@H](C=O)CC[C@@H]21 33650284 573555747 /nfs/dbraw/zinc/55/57/47/573555747.db2.gz OOLNKKHZTVAGAN-JQWIXIFHSA-N 0 0 192.302 3.348 10 30 AGEERN C=C[C@@H](C)c1cc(C)cc(C)c1O 238439152 573556003 /nfs/dbraw/zinc/55/60/03/573556003.db2.gz CYAIHEISNBASBW-SECBINFHSA-N 0 0 176.259 3.299 10 30 AGEERN Cc1oc(Cl)cc1[C@@H](C#N)C1CC1 259506565 573556146 /nfs/dbraw/zinc/55/61/46/573556146.db2.gz BHRYGMMUSQDRRQ-VIFPVBQESA-N 0 0 195.649 3.259 10 30 AGEERN Cc1ccc([C@@](C)(C#N)CCC#N)cc1 259507219 573556315 /nfs/dbraw/zinc/55/63/15/573556315.db2.gz JURLNETWEMDFLE-CYBMUJFWSA-N 0 0 198.269 3.080 10 30 AGEERN C=C[C@@H](C)c1c[nH]c2ccc(O)cc12 238438948 573556334 /nfs/dbraw/zinc/55/63/34/573556334.db2.gz VVEYLADQUHRWDW-MRVPVSSYSA-N 0 0 187.242 3.163 10 30 AGEERN C=C(C[C@H](O)CC)[C@H]1CC=C(C)CC1 308623864 573567639 /nfs/dbraw/zinc/56/76/39/573567639.db2.gz IPWMVDGRKUTDJC-QWHCGFSZSA-N 0 0 194.318 3.450 10 30 AGEERN N#C[C@@H](C1CCCCC1)n1cccc1 86681165 573567738 /nfs/dbraw/zinc/56/77/38/573567738.db2.gz CWBKKEXKCSRTKB-LBPRGKRZSA-N 0 0 188.274 3.133 10 30 AGEERN N#CC1(n2cccc2)CCCCCC1 86681150 573567183 /nfs/dbraw/zinc/56/71/83/573567183.db2.gz HFMCLBNGYNPAHX-UHFFFAOYSA-N 0 0 188.274 3.061 10 30 AGEERN C=C1C(C)=C(C)C(=O)[C@H](C)C1(C)C 238432705 573567211 /nfs/dbraw/zinc/56/72/11/573567211.db2.gz IFDVVCOXFBXDOZ-JTQLQIEISA-N 0 0 178.275 3.124 10 30 AGEERN C=C/C=C\CC[C@H](C(=C)C)[C@@H](C)CO 308623875 573567277 /nfs/dbraw/zinc/56/72/77/573567277.db2.gz ITASLPFIYMGIJW-ASOISWSRSA-N 0 0 194.318 3.330 10 30 AGEERN C=CC/C(C)=C/[C@@H](O)c1ccccc1 308625330 573567464 /nfs/dbraw/zinc/56/74/64/573567464.db2.gz KKQUJZLEFUUGLZ-OCHBPSSRSA-N 0 0 188.270 3.242 10 30 AGEERN CC/C=C(/C)[C@H](O)C#CCCCCC 308636712 573575108 /nfs/dbraw/zinc/57/51/08/573575108.db2.gz ZHSPNZKJOMJVQA-KXXVWKPMSA-N 0 0 194.318 3.287 10 30 AGEERN 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573621523 /nfs/dbraw/zinc/62/15/23/573621523.db2.gz RTTAMZUWJIQIKF-ZDUSSCGKSA-N 0 0 187.286 3.336 10 30 AGEERN CC[C@@H](C)C[C@]1(C#N)CCCCC1=O 83776621 573621535 /nfs/dbraw/zinc/62/15/35/573621535.db2.gz WDUUAOULJTVUBF-PWSUYJOCSA-N 0 0 193.290 3.076 10 30 AGEERN CC[C@@](C)(C#N)Cc1ccccc1 83775804 573621631 /nfs/dbraw/zinc/62/16/31/573621631.db2.gz LASVSWSCDUCNEB-GFCCVEGCSA-N 0 0 173.259 3.169 10 30 AGEERN CC[C@](C)(C#N)CCC(C)C 83775767 573621752 /nfs/dbraw/zinc/62/17/52/573621752.db2.gz SGDOQXOCTMZSLY-JTQLQIEISA-N 0 0 153.269 3.362 10 30 AGEERN CC[C@@](C)(C#N)CCC(C)C 83775768 573621765 /nfs/dbraw/zinc/62/17/65/573621765.db2.gz SGDOQXOCTMZSLY-SNVBAGLBSA-N 0 0 153.269 3.362 10 30 AGEERN CC1=C([C@H]2CCC[C@@H]2C)CCC1=O 238451637 573621777 /nfs/dbraw/zinc/62/17/77/573621777.db2.gz SGKRESJMYCYPRV-WPRPVWTQSA-N 0 0 178.275 3.102 10 30 AGEERN CCCCCC1(C#N)CCC1 83775942 573621787 /nfs/dbraw/zinc/62/17/87/573621787.db2.gz LVUPFKLIGHAXPD-UHFFFAOYSA-N 0 0 151.253 3.261 10 30 AGEERN C=CC[C@@]1(C)CCc2c(N)cccc21 238451579 573621848 /nfs/dbraw/zinc/62/18/48/573621848.db2.gz IJDJMXUYGYGOTG-ZDUSSCGKSA-N 0 0 187.286 3.049 10 30 AGEERN CC(C)(C)CC[C@]1(C#N)CCCC1=O 83776689 573621861 /nfs/dbraw/zinc/62/18/61/573621861.db2.gz NGIVKSKFCRUNMB-LBPRGKRZSA-N 0 0 193.290 3.076 10 30 AGEERN CC[C@@](C)(C#N)Cc1cccs1 83775832 573621891 /nfs/dbraw/zinc/62/18/91/573621891.db2.gz YBXAFIAUSRJBHP-SNVBAGLBSA-N 0 0 179.288 3.230 10 30 AGEERN CC(C)(C#N)Cc1cccc(F)c1F 83775562 573621936 /nfs/dbraw/zinc/62/19/36/573621936.db2.gz PZAXEDMCZUKCKB-UHFFFAOYSA-N 0 0 195.212 3.057 10 30 AGEERN Cc1ccccc1CC1(C#N)CCC1 83775958 573621977 /nfs/dbraw/zinc/62/19/77/573621977.db2.gz LGQWUIZBZKPXFU-UHFFFAOYSA-N 0 0 185.270 3.231 10 30 AGEERN CC[C@](C)(C#N)Cc1ccc(F)cc1 83775855 573622019 /nfs/dbraw/zinc/62/20/19/573622019.db2.gz HIEZKNXWWJNJSJ-LBPRGKRZSA-N 0 0 191.249 3.308 10 30 AGEERN CC(C)CC[C@@]1(C#N)CCCCC1=O 83776576 573622095 /nfs/dbraw/zinc/62/20/95/573622095.db2.gz WNQUIBFZINIQMQ-GFCCVEGCSA-N 0 0 193.290 3.076 10 30 AGEERN C[C@@H]1[C@H](C(C)(C)C)C=CC[C@@]1(C)C=O 238452875 573622176 /nfs/dbraw/zinc/62/21/76/573622176.db2.gz BXUHUKTYCPGXEW-WZRBSPASSA-N 0 0 194.318 3.450 10 30 AGEERN CC[C@@](C)(C#N)Cc1ccsc1 83775868 573622200 /nfs/dbraw/zinc/62/22/00/573622200.db2.gz IZFYAPFSJRAVCV-SNVBAGLBSA-N 0 0 179.288 3.230 10 30 AGEERN CC[C@@]1(C#N)CCC[C@@H](C)C1 83776074 573622268 /nfs/dbraw/zinc/62/22/68/573622268.db2.gz MHIPVXHIDDJGML-NXEZZACHSA-N 0 0 151.253 3.116 10 30 AGEERN CC[C@@H](C)CC1(C#N)CCC1 83776020 573625274 /nfs/dbraw/zinc/62/52/74/573625274.db2.gz IXZUUILDRDEKKE-SECBINFHSA-N 0 0 151.253 3.116 10 30 AGEERN CC(C)(C#N)CCc1cccs1 83775586 573625335 /nfs/dbraw/zinc/62/53/35/573625335.db2.gz UHPXDZQVJFKKHF-UHFFFAOYSA-N 0 0 179.288 3.230 10 30 AGEERN CC[C@]1(C#N)CCC[C@H](C)C1 83776071 573625357 /nfs/dbraw/zinc/62/53/57/573625357.db2.gz MHIPVXHIDDJGML-UWVGGRQHSA-N 0 0 151.253 3.116 10 30 AGEERN CC[C@@](C)(C#N)Cc1ccccc1C 83775766 573625365 /nfs/dbraw/zinc/62/53/65/573625365.db2.gz 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/nfs/dbraw/zinc/62/57/52/573625752.db2.gz OABJHIQEXHEDEN-UHFFFAOYSA-N 0 0 185.270 3.231 10 30 AGEERN N#CC1(CC2CCCC2)CCC1 83776010 573625758 /nfs/dbraw/zinc/62/57/58/573625758.db2.gz ITDCQCXKCYIKSD-UHFFFAOYSA-N 0 0 163.264 3.261 10 30 AGEERN CC(C)CCC1(C#N)CCC1 83775959 573625869 /nfs/dbraw/zinc/62/58/69/573625869.db2.gz YRYLCWGOUNWERO-UHFFFAOYSA-N 0 0 151.253 3.116 10 30 AGEERN CC(C)CC[C@]1(C#N)CCCCC1=O 83776575 573625880 /nfs/dbraw/zinc/62/58/80/573625880.db2.gz WNQUIBFZINIQMQ-LBPRGKRZSA-N 0 0 193.290 3.076 10 30 AGEERN CC(C)(C)CC[C@@]1(C#N)CCCC1=O 83776690 573625892 /nfs/dbraw/zinc/62/58/92/573625892.db2.gz NGIVKSKFCRUNMB-GFCCVEGCSA-N 0 0 193.290 3.076 10 30 AGEERN CCC[C@]1(C#N)CC[C@@H](C)C1 83782077 573627142 /nfs/dbraw/zinc/62/71/42/573627142.db2.gz WRXPEIZGDHWROV-ZJUUUORDSA-N 0 0 151.253 3.116 10 30 AGEERN C[C@H]1CC[C@](C#N)(Cc2ccco2)C1 83781809 573627438 /nfs/dbraw/zinc/62/74/38/573627438.db2.gz JHBSDDJCPSBQKA-CMPLNLGQSA-N 0 0 189.258 3.152 10 30 AGEERN CC(C)C[C@]1(C#N)CC[C@H](C)C1 83782007 573627471 /nfs/dbraw/zinc/62/74/71/573627471.db2.gz HYJBNNMTEHWDJZ-WDEREUQCSA-N 0 0 165.280 3.362 10 30 AGEERN C[C@H]1CC[C@@](C#N)(Cc2ccco2)C1 83781813 573627616 /nfs/dbraw/zinc/62/76/16/573627616.db2.gz JHBSDDJCPSBQKA-JQWIXIFHSA-N 0 0 189.258 3.152 10 30 AGEERN CC[C@@H]1CCC[C@@](C)(C#N)C1 83781737 573627717 /nfs/dbraw/zinc/62/77/17/573627717.db2.gz WEQQKKMRDCUHET-NXEZZACHSA-N 0 0 151.253 3.116 10 30 AGEERN C=CCCC1(CO)C(=C)CCCC1=C 216908686 573628743 /nfs/dbraw/zinc/62/87/43/573628743.db2.gz MYQCQZKTQRCKGN-UHFFFAOYSA-N 0 0 192.302 3.228 10 30 AGEERN CCCCCC/C=C\[C@@H](O)C(F)F 215547833 573628768 /nfs/dbraw/zinc/62/87/68/573628768.db2.gz YRUVKSJZDLUCOF-UFGYOYAJSA-N 0 0 192.249 3.139 10 30 AGEERN CC[C@H]1CCC[C@](C)(C#N)C1 83781743 573628781 /nfs/dbraw/zinc/62/87/81/573628781.db2.gz WEQQKKMRDCUHET-UWVGGRQHSA-N 0 0 151.253 3.116 10 30 AGEERN C=C[C@@](CC)(CC=O)c1ccccc1 75578752 573628109 /nfs/dbraw/zinc/62/81/09/573628109.db2.gz GFVUELFRPXJNMR-CYBMUJFWSA-N 0 0 188.270 3.109 10 30 AGEERN N#C[C@@H]1C[C@@H]1c1cc(Cl)ccc1F 259132382 573628154 /nfs/dbraw/zinc/62/81/54/573628154.db2.gz LUTOIOIPLKRIPM-XPUUQOCRSA-N 0 0 195.624 3.106 10 30 AGEERN CCC1CCC(C)(C#N)CC1 83778147 573628166 /nfs/dbraw/zinc/62/81/66/573628166.db2.gz BPLLEKSJWWCVKC-UHFFFAOYSA-N 0 0 151.253 3.116 10 30 AGEERN C[C@@H]1c2ccccc2C=C[C@@]1(C)C=O 75577295 573628313 /nfs/dbraw/zinc/62/83/13/573628313.db2.gz CXHNMPCQPONQOD-MFKMUULPSA-N 0 0 186.254 3.022 10 30 AGEERN C=CCC/C=C1/CC[C@H](C)CC1=O 238454271 573628329 /nfs/dbraw/zinc/62/83/29/573628329.db2.gz VEMCGZGPOGXQGI-OYUORYAFSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1ccc2c(c1)[C@H](C=O)CC[C@@H]2C 75578774 573628502 /nfs/dbraw/zinc/62/85/02/573628502.db2.gz WGZHFEIZFQVFFL-QWRGUYRKSA-N 0 0 188.270 3.175 10 30 AGEERN N#C[C@H]1C[C@@H]1c1cc(Cl)ccc1F 259132378 573628557 /nfs/dbraw/zinc/62/85/57/573628557.db2.gz LUTOIOIPLKRIPM-SVRRBLITSA-N 0 0 195.624 3.106 10 30 AGEERN CCCCC[C@H](C#N)c1ccncc1 75578815 573628643 /nfs/dbraw/zinc/62/86/43/573628643.db2.gz GYMLPRGEGPHQBG-GFCCVEGCSA-N 0 0 188.274 3.269 10 30 AGEERN C[C@H]1c2ccccc2C=C[C@]1(C)C=O 75577300 573629746 /nfs/dbraw/zinc/62/97/46/573629746.db2.gz CXHNMPCQPONQOD-GXFFZTMASA-N 0 0 186.254 3.022 10 30 AGEERN C[C@@H]1CC[C@@](C#N)(Cc2ccco2)C1 83781811 573629776 /nfs/dbraw/zinc/62/97/76/573629776.db2.gz JHBSDDJCPSBQKA-PWSUYJOCSA-N 0 0 189.258 3.152 10 30 AGEERN Cc1cccc2cc(CC#N)ccc12 75575713 573629790 /nfs/dbraw/zinc/62/97/90/573629790.db2.gz VEXLZTVSCGHXMD-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN CCC[C@]1(C#N)CC[C@H](C)C1 83782073 573630011 /nfs/dbraw/zinc/63/00/11/573630011.db2.gz WRXPEIZGDHWROV-UWVGGRQHSA-N 0 0 151.253 3.116 10 30 AGEERN C[C@]1(C=O)CCC[C@@H]1c1ccccc1 75578780 573630203 /nfs/dbraw/zinc/63/02/03/573630203.db2.gz RRUDDFLEYNCYOJ-CHWSQXEVSA-N 0 0 188.270 3.159 10 30 AGEERN CCC[C@@]1(C#N)CC[C@@H](C)C1 83782079 573630350 /nfs/dbraw/zinc/63/03/50/573630350.db2.gz WRXPEIZGDHWROV-NXEZZACHSA-N 0 0 151.253 3.116 10 30 AGEERN N#C[C@@H]1C[C@H]1c1cc(Cl)ccc1F 259132375 573630472 /nfs/dbraw/zinc/63/04/72/573630472.db2.gz LUTOIOIPLKRIPM-POYBYMJQSA-N 0 0 195.624 3.106 10 30 AGEERN C=C(C1CCCCC1)[C@H](C)[C@H](C)O 238454700 573630475 /nfs/dbraw/zinc/63/04/75/573630475.db2.gz IKUVBZZKBBCGNS-ONGXEEELSA-N 0 0 182.307 3.140 10 30 AGEERN C[C@@]1(C=O)CCC[C@H]1c1ccccc1 75578786 573631391 /nfs/dbraw/zinc/63/13/91/573631391.db2.gz RRUDDFLEYNCYOJ-STQMWFEESA-N 0 0 188.270 3.159 10 30 AGEERN C#C[C@H](C)Cc1cccc(C)c1C 107480703 573631613 /nfs/dbraw/zinc/63/16/13/573631613.db2.gz DDNLMUDSJRCKTK-JTQLQIEISA-N 0 0 172.271 3.115 10 30 AGEERN C=C1CC[C@H]2CCCCC(=O)[C@]12C 238460106 573631697 /nfs/dbraw/zinc/63/16/97/573631697.db2.gz PBXNZLPTTZAHPA-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN CC(=C/c1ccccc1F)/C(C)=N/O 96587096 573631712 /nfs/dbraw/zinc/63/17/12/573631712.db2.gz RCIVSAUEXFZXIT-XTYDYKDCSA-N 0 0 193.221 3.079 10 30 AGEERN Cc1ccc([C@@H]2O[C@@H]2C)c(C)c1C 259134067 573631747 /nfs/dbraw/zinc/63/17/47/573631747.db2.gz DZFYYWFECUIKAN-ZYHUDNBSSA-N 0 0 176.259 3.072 10 30 AGEERN C=C1CC[C@@H]2CCCCC(=O)[C@]12C 238459377 573631912 /nfs/dbraw/zinc/63/19/12/573631912.db2.gz PBXNZLPTTZAHPA-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN CC(C)[C@]1(CCC#N)CCCCC1=O 75581479 573635134 /nfs/dbraw/zinc/63/51/34/573635134.db2.gz RKRCULLCLLCJTB-GFCCVEGCSA-N 0 0 193.290 3.076 10 30 AGEERN C[C@H](C[C@@H]1O[C@@H]1C)c1cccs1 107595198 573635141 /nfs/dbraw/zinc/63/51/41/573635141.db2.gz IJITXLUKHYBRQH-HLTSFMKQSA-N 0 0 182.288 3.029 10 30 AGEERN C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C=O 211977070 573635098 /nfs/dbraw/zinc/63/50/98/573635098.db2.gz JWLDYJQCMVYETO-VOAKCMCISA-N 0 0 192.302 3.204 10 30 AGEERN C[C@@H]1C=C2C(=O)CCC[C@@]2(C)CC1 238461174 573636239 /nfs/dbraw/zinc/63/62/39/573636239.db2.gz AFFFZXNAZGDBOB-CABZTGNLSA-N 0 0 178.275 3.102 10 30 AGEERN N#CC1(Cc2c[nH]c3ccccc23)CC1 259144535 573637919 /nfs/dbraw/zinc/63/79/19/573637919.db2.gz MMGJRCABVGCUKK-UHFFFAOYSA-N 0 0 196.253 3.014 10 30 AGEERN 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/nfs/dbraw/zinc/73/05/71/573730571.db2.gz PSGDEMCKTGIYGJ-VIFPVBQESA-N 0 0 196.677 3.341 10 30 AGEERN Cc1cc(C)c(C)c([C@@H](C)CC=O)c1 258111102 573730585 /nfs/dbraw/zinc/73/05/85/573730585.db2.gz PRRBOUSLWHUIBH-JTQLQIEISA-N 0 0 190.286 3.304 10 30 AGEERN Cc1cc(C)c(C)c([C@H](C)CC=O)c1 258111104 573730938 /nfs/dbraw/zinc/73/09/38/573730938.db2.gz PRRBOUSLWHUIBH-SNVBAGLBSA-N 0 0 190.286 3.304 10 30 AGEERN C=CC[C@H](C)[C@H]1CCCC[C@@]1(C)O 715007012 573735334 /nfs/dbraw/zinc/73/53/34/573735334.db2.gz ABBPFRWGLMYCJG-QJPTWQEYSA-N 0 0 182.307 3.140 10 30 AGEERN SCNc1cccc2ccccc12 258895337 573735366 /nfs/dbraw/zinc/73/53/66/573735366.db2.gz KARJGKOPOBLEJN-UHFFFAOYSA-N 0 0 189.283 3.139 10 30 AGEERN CCC[C@@H](CC#N)C(C)(C)F 258417701 573735628 /nfs/dbraw/zinc/73/56/28/573735628.db2.gz BPENCSQMKHSNGO-QMMMGPOBSA-N 0 0 157.232 3.064 10 30 AGEERN C=CC[C@H](C)[C@H](O)[C@H]1CC[C@H](CC)C1 715006560 573735658 /nfs/dbraw/zinc/73/56/58/573735658.db2.gz UXAILCYPIZLKKB-CYDGBPFRSA-N 0 0 196.334 3.386 10 30 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3.045 10 30 AGEERN CC[C@H]1CCCC[C@@H]1C(Cl)=NO 401904507 573778794 /nfs/dbraw/zinc/77/87/94/573778794.db2.gz NTXDVRIVGBIWKS-YUMQZZPRSA-N 0 0 189.686 3.229 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)C12CCC(CC1)C2 715008353 573778827 /nfs/dbraw/zinc/77/88/27/573778827.db2.gz DXJWRODCCXNNHU-CQLXCSJHSA-N 0 0 194.318 3.140 10 30 AGEERN N#CCc1ccc2ccc(F)cc2c1 108370345 573778898 /nfs/dbraw/zinc/77/88/98/573778898.db2.gz XQMSAWPVBNYTEI-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN C=C1CCC[C@H]2CC(=O)CC[C@]12C 238502666 573781891 /nfs/dbraw/zinc/78/18/91/573781891.db2.gz XBEARGBIOAZHMO-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@H](C#N)CSc1cccc(F)c1 87111986 573781348 /nfs/dbraw/zinc/78/13/48/573781348.db2.gz YLBISBSOJKAJMW-MRVPVSSYSA-N 0 0 195.262 3.077 10 30 AGEERN Cc1ccccc1[C@@]1(C#N)CC1(C)C 258939665 573781357 /nfs/dbraw/zinc/78/13/57/573781357.db2.gz CHHLEKRFGZWGDO-ZDUSSCGKSA-N 0 0 185.270 3.186 10 30 AGEERN C[C@H](CC#N)Sc1cccc(F)c1 87111993 573781685 /nfs/dbraw/zinc/78/16/85/573781685.db2.gz 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/nfs/dbraw/zinc/78/66/48/573786648.db2.gz UPTRKISELMCDFZ-SNVBAGLBSA-N 0 0 178.275 3.102 10 30 AGEERN N#Cc1nc(C2CCCCC2)cs1 259186828 573786842 /nfs/dbraw/zinc/78/68/42/573786842.db2.gz KCFSLCUXHGNWAO-UHFFFAOYSA-N 0 0 192.287 3.062 10 30 AGEERN CCCc1nc([C@@H](C#N)CC)cs1 259186646 573786929 /nfs/dbraw/zinc/78/69/29/573786929.db2.gz GOLOVSCJXROZDT-MRVPVSSYSA-N 0 0 194.303 3.113 10 30 AGEERN CC1(C)O[C@H]1c1c[nH]c2ccccc12 259187761 573792382 /nfs/dbraw/zinc/79/23/82/573792382.db2.gz HNUGHQWBGZRAFW-NSHDSACASA-N 0 0 187.242 3.018 10 30 AGEERN Cc1c(C#N)ccc2ccsc12 238520418 573792813 /nfs/dbraw/zinc/79/28/13/573792813.db2.gz NQZURPBTFVJZCK-UHFFFAOYSA-N 0 0 173.240 3.081 10 30 AGEERN C=C[C@H](/C=C\C)[C@H](O)c1ccccc1 215411166 573793518 /nfs/dbraw/zinc/79/35/18/573793518.db2.gz ANLOYSQQVWLLTB-DXXIITEXSA-N 0 0 188.270 3.098 10 30 AGEERN Cc1c(C#N)ccc2c(Cl)c[nH]c12 238520320 573793664 /nfs/dbraw/zinc/79/36/64/573793664.db2.gz JMJOZPMKMOIDAZ-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN C=C[C@H]1C(=O)CCC12CCCCC2 238120177 573793840 /nfs/dbraw/zinc/79/38/40/573793840.db2.gz FKMZDGUUAFJHNE-JTQLQIEISA-N 0 0 178.275 3.102 10 30 AGEERN C=C(C)C[C@H]1CC(C)(C)C[C@@H]1C=O 238103394 573793865 /nfs/dbraw/zinc/79/38/65/573793865.db2.gz IYNYXWVXGJYIFN-WDEREUQCSA-N 0 0 180.291 3.204 10 30 AGEERN Cc1ccc2c(Cl)c[nH]c2c1C#N 238520772 573793919 /nfs/dbraw/zinc/79/39/19/573793919.db2.gz MMAPBRWXFCEYJG-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN C/C=C\C(=O)c1cccc(CCC)c1 308437657 573799227 /nfs/dbraw/zinc/79/92/27/573799227.db2.gz SXSAGIJHOPMOGE-DAXSKMNVSA-N 0 0 188.270 3.398 10 30 AGEERN C/C=C(\CC)C(=O)c1ccccc1F 308443322 573799252 /nfs/dbraw/zinc/79/92/52/573799252.db2.gz LGXBJJDLZLEOGD-YCRREMRBSA-N 0 0 192.233 3.365 10 30 AGEERN CC(C)(C)[C@@H]1C=CC(=O)CC=CC1 238105076 573799335 /nfs/dbraw/zinc/79/93/35/573799335.db2.gz SWDNVOQEZORNQX-DWDIDPNMSA-N 0 0 178.275 3.124 10 30 AGEERN C=C1CCCC[C@@H]1CCC(C)=O 238105183 573799511 /nfs/dbraw/zinc/79/95/11/573799511.db2.gz BCQHQWKOOXSMIO-LLVKDONJSA-N 0 0 166.264 3.102 10 30 AGEERN C=C1CC[C@H]2CCC[C@]2(C)C(=O)C1 238514654 573799532 /nfs/dbraw/zinc/79/95/32/573799532.db2.gz PHQSGKGGZFYJAH-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@H]1CC=Cc2ccccc2N1 238125986 573799565 /nfs/dbraw/zinc/79/95/65/573799565.db2.gz ODFRYKCHIVVCQR-NSHDSACASA-N 0 0 171.243 3.070 10 30 AGEERN CCCCC#C/C=C1\CCCC[C@@H]1O 308443178 573799572 /nfs/dbraw/zinc/79/95/72/573799572.db2.gz ICGVYOUIGBSYHS-SRXBQZRASA-N 0 0 192.302 3.041 10 30 AGEERN Cc1cc(F)ccc1SCCC#N 259191317 573799673 /nfs/dbraw/zinc/79/96/73/573799673.db2.gz JKHFJUKNOQDCEA-UHFFFAOYSA-N 0 0 195.262 3.140 10 30 AGEERN C=C(C)C[C@]1(C)CCCC(=O)C1 238105301 573799730 /nfs/dbraw/zinc/79/97/30/573799730.db2.gz NSOLJDPURNLRFC-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN Cc1cc2c[nH]nc2c(C)c1N=[N+]=[N-] 238514238 573799847 /nfs/dbraw/zinc/79/98/47/573799847.db2.gz NJHAXBDSPPJYTM-UHFFFAOYSA-N 0 0 187.206 3.122 10 30 AGEERN C/C(=C\CC[C@H](O)C(C)C)CCC#N 308443118 573800022 /nfs/dbraw/zinc/80/00/22/573800022.db2.gz HVQJSVPOXOICJT-BCMYLCSRSA-N 0 0 195.306 3.034 10 30 AGEERN C=C[C@@]1(CC(=C)C)CCCCC1=O 238105468 573801109 /nfs/dbraw/zinc/80/11/09/573801109.db2.gz YWPWECQCLMSSJH-LBPRGKRZSA-N 0 0 178.275 3.268 10 30 AGEERN C=C[C@H](CC=O)CCc1ccccc1 238105626 573801145 /nfs/dbraw/zinc/80/11/45/573801145.db2.gz LJXJPGSNDDKXSE-LBPRGKRZSA-N 0 0 188.270 3.010 10 30 AGEERN C[C@@H](CC=O)c1ccccc1C(F)F 258128591 573801163 /nfs/dbraw/zinc/80/11/63/573801163.db2.gz REQKAWOONFTBNO-QMMMGPOBSA-N 0 0 198.212 3.317 10 30 AGEERN CC/C=C\C(=O)C1CCC(C)CC1 393563395 573801181 /nfs/dbraw/zinc/80/11/81/573801181.db2.gz KWPXCFFUGLLROE-PLNGDYQASA-N 0 0 180.291 3.348 10 30 AGEERN C(\Oc1ccc2ccccc2c1)=C1/CO1 214962889 573801265 /nfs/dbraw/zinc/80/12/65/573801265.db2.gz QJMZZDJSSQEXTP-JYRVWZFOSA-N 0 0 198.221 3.090 10 30 AGEERN C[C@H](CC=O)c1ccccc1C(F)F 258128588 573801391 /nfs/dbraw/zinc/80/13/91/573801391.db2.gz REQKAWOONFTBNO-MRVPVSSYSA-N 0 0 198.212 3.317 10 30 AGEERN C/C(=C\CC[C@@H](O)C(C)C)CCC#N 308443119 573801563 /nfs/dbraw/zinc/80/15/63/573801563.db2.gz HVQJSVPOXOICJT-IGEMTJHASA-N 0 0 195.306 3.034 10 30 AGEERN CCCCN=Nc1cccc(C)c1 308443445 573801592 /nfs/dbraw/zinc/80/15/92/573801592.db2.gz ZZPXGRJDLQWLIL-UHFFFAOYSA-N 0 0 176.263 3.193 10 30 AGEERN Cc1cccc([C@@H](C)CC=O)c1Cl 258133656 573802150 /nfs/dbraw/zinc/80/21/50/573802150.db2.gz RQORREHYDAEVAF-QMMMGPOBSA-N 0 0 196.677 3.341 10 30 AGEERN Cc1[nH]c2ccc(CS)cc2c1C 259192830 573802451 /nfs/dbraw/zinc/80/24/51/573802451.db2.gz MKFUYEJNGOMPSE-UHFFFAOYSA-N 0 0 191.299 3.215 10 30 AGEERN CCc1cc([C@H](C)CC=O)ccc1C 258133611 573802655 /nfs/dbraw/zinc/80/26/55/573802655.db2.gz RPEFAEURPPOFCF-LLVKDONJSA-N 0 0 190.286 3.250 10 30 AGEERN CCCC1(/C=C(/C)C(C)=O)CCC1 686133147 573802804 /nfs/dbraw/zinc/80/28/04/573802804.db2.gz SCCLOKGZSLERDF-KTKRTIGZSA-N 0 0 180.291 3.492 10 30 AGEERN CC[C@@H](C#N)c1ccc2ncccc2c1 259195601 573806741 /nfs/dbraw/zinc/80/67/41/573806741.db2.gz MRSFMUKQBVJHAB-JTQLQIEISA-N 0 0 196.253 3.252 10 30 AGEERN N#CCc1c2ccoc2cc2ccoc12 258133673 573805861 /nfs/dbraw/zinc/80/58/61/573805861.db2.gz RRFDZLCJHIFZII-UHFFFAOYSA-N 0 0 197.193 3.245 10 30 AGEERN Cc1cccc([C@H](C)CC=O)c1Cl 258133654 573805866 /nfs/dbraw/zinc/80/58/66/573805866.db2.gz RQORREHYDAEVAF-MRVPVSSYSA-N 0 0 196.677 3.341 10 30 AGEERN CC/C=C\C(=O)c1ccc(F)cc1F 308439310 573806050 /nfs/dbraw/zinc/80/60/50/573806050.db2.gz XAKVTXPPLUXUIA-ARJAWSKDSA-N 0 0 196.196 3.114 10 30 AGEERN CCCC1(/C=C(\C)C(C)=O)CCC1 686133152 573806159 /nfs/dbraw/zinc/80/61/59/573806159.db2.gz SCCLOKGZSLERDF-MDZDMXLPSA-N 0 0 180.291 3.492 10 30 AGEERN C=CCc1cccc(C(C)(C)C)c1N 238125614 573806170 /nfs/dbraw/zinc/80/61/70/573806170.db2.gz CCFBORAVKPFVHE-UHFFFAOYSA-N 0 0 189.302 3.295 10 30 AGEERN Cc1ccc(N=[N+]=[N-])c2[nH]ccc12 238516036 573806213 /nfs/dbraw/zinc/80/62/13/573806213.db2.gz VDZRMGDLCIENCR-UHFFFAOYSA-N 0 0 172.191 3.418 10 30 AGEERN C=C(CC)CCC(=O)C1CCCC1 127273085 573806614 /nfs/dbraw/zinc/80/66/14/573806614.db2.gz SIUDOYVEHIVWCX-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN Cc1cc(C)c([C@H]2C[C@@H]2C#N)cc1C 259197278 573806623 /nfs/dbraw/zinc/80/66/23/573806623.db2.gz QAUYRICVDGNTEI-YPMHNXCESA-N 0 0 185.270 3.239 10 30 AGEERN C#CC1(c2cccc(F)c2)CCCC1 238529575 573809287 /nfs/dbraw/zinc/80/92/87/573809287.db2.gz JNGKQEHMWNPIQH-UHFFFAOYSA-N 0 0 188.245 3.271 10 30 AGEERN C=C1CCC[C@](C)(CC(C)=O)C1 238122723 573809678 /nfs/dbraw/zinc/80/96/78/573809678.db2.gz WYLSBOPRCSMRHP-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN Oc1cccc2scc(CS)c12 258428944 573809784 /nfs/dbraw/zinc/80/97/84/573809784.db2.gz CFDDWCZKUOVJQM-UHFFFAOYSA-N 0 0 196.296 3.037 10 30 AGEERN C=C[C@H]1CCCCCC(=O)[C@@H]1C=C 238121320 573809785 /nfs/dbraw/zinc/80/97/85/573809785.db2.gz XDEZWGHBKIHFPX-WDEREUQCSA-N 0 0 178.275 3.124 10 30 AGEERN C=C(C)[C@H]1CC=C(CC#N)CC1 238122269 573809869 /nfs/dbraw/zinc/80/98/69/573809869.db2.gz CECFDZZZZLAYSE-NSHDSACASA-N 0 0 161.248 3.203 10 30 AGEERN CC(C)=C1CCCC[C@@H]1CC=O 238121067 573809884 /nfs/dbraw/zinc/80/98/84/573809884.db2.gz JFOTUEXZYRGEPQ-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN CC(=O)c1c(F)cc(N=[N+]=[N-])cc1F 238121469 573810043 /nfs/dbraw/zinc/81/00/43/573810043.db2.gz QTXFQBQSTITPCU-UHFFFAOYSA-N 0 0 197.144 3.109 10 30 AGEERN C=C(C)[C@@H]1CCC(C)=C(C(C)=O)C1 238121914 573812479 /nfs/dbraw/zinc/81/24/79/573812479.db2.gz BBFZTLBZKUQWFQ-LLVKDONJSA-N 0 0 178.275 3.268 10 30 AGEERN C[C@@]1(c2ccc(Cl)s2)C[C@@H]1C#N 258960330 573811647 /nfs/dbraw/zinc/81/16/47/573811647.db2.gz GOTPUALJSMNCRB-HZGVNTEJSA-N 0 0 197.690 3.203 10 30 AGEERN C[C@H](S)c1ccc2c(c1)CCCO2 259198655 573811919 /nfs/dbraw/zinc/81/19/19/573811919.db2.gz KRODLCQPAVSGIK-QMMMGPOBSA-N 0 0 194.299 3.002 10 30 AGEERN Cc1cc(F)cc2c1CC[C@@H]2CC#N 238530026 573812142 /nfs/dbraw/zinc/81/21/42/573812142.db2.gz WNKFRCNGUWCLEZ-SECBINFHSA-N 0 0 189.233 3.078 10 30 AGEERN CC(C)(C)c1ccc(O)c(CS)c1 238123523 573812375 /nfs/dbraw/zinc/81/23/75/573812375.db2.gz IBOBOGXJRMNUHT-UHFFFAOYSA-N 0 0 196.315 3.120 10 30 AGEERN 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/nfs/dbraw/zinc/85/30/38/573853038.db2.gz HFFARUWEISZBPV-FREYXMNSSA-N 0 0 164.635 3.037 10 30 AGEERN C#CC(C)(C)Nc1cccc(Cl)c1 238166298 573853293 /nfs/dbraw/zinc/85/32/93/573853293.db2.gz OPHOFZPKIKAMKE-UHFFFAOYSA-N 0 0 193.677 3.164 10 30 AGEERN C[C@H](F)[C@H](C#N)C1CCCCC1 258436940 573853339 /nfs/dbraw/zinc/85/33/39/573853339.db2.gz DOJOGILKXPZQGK-WPRPVWTQSA-N 0 0 169.243 3.064 10 30 AGEERN C/C=C\C(=O)c1c(C)cc(C)cc1F 308454378 573854961 /nfs/dbraw/zinc/85/49/61/573854961.db2.gz VDAMLIHQIOTJOB-PLNGDYQASA-N 0 0 192.233 3.201 10 30 AGEERN C=CC(C)(C)[C@H](O)C1=CCCCC1 238154261 573854962 /nfs/dbraw/zinc/85/49/62/573854962.db2.gz OXRAYWTYPQCHRE-LLVKDONJSA-N 0 0 180.291 3.060 10 30 AGEERN N#CC1(c2sccc2C2CC2)CC1 238542571 573855006 /nfs/dbraw/zinc/85/50/06/573855006.db2.gz GPVMRIKQUADKQP-UHFFFAOYSA-N 0 0 189.283 3.181 10 30 AGEERN N#C[C@H](c1cc[nH]c1)C1CCCCC1 259211064 573856278 /nfs/dbraw/zinc/85/62/78/573856278.db2.gz QXZNYCKEBLPQKZ-LBPRGKRZSA-N 0 0 188.274 3.202 10 30 AGEERN 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195.331 3.053 10 30 AGEERN CCC(CC)NN=CC(C)(C)CC 308456869 573857146 /nfs/dbraw/zinc/85/71/46/573857146.db2.gz GEVKIJRRQRMYIC-UHFFFAOYSA-N 0 0 184.327 3.187 10 30 AGEERN COCCCC[C@]1(C#N)CC[C@@H](C)C1 131379469 573857176 /nfs/dbraw/zinc/85/71/76/573857176.db2.gz BAOTVJNSPNGXMK-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN Cc1ccc(C#N)c2sccc12 238544218 573857456 /nfs/dbraw/zinc/85/74/56/573857456.db2.gz NWGXZFHHBNSNFT-UHFFFAOYSA-N 0 0 173.240 3.081 10 30 AGEERN CC(C)c1cn(C)c2cccc(C#N)c12 258155584 573858353 /nfs/dbraw/zinc/85/83/53/573858353.db2.gz SJFRDSFZJGTKFE-UHFFFAOYSA-N 0 0 198.269 3.173 10 30 AGEERN CC[C@H](C#N)n1ccc2c(C)cccc21 308768097 573858457 /nfs/dbraw/zinc/85/84/57/573858457.db2.gz FAKAZSCDNXJUCH-LLVKDONJSA-N 0 0 198.269 3.424 10 30 AGEERN C=C[C@H](C)n1ccc2c(C#N)cccc21 308772682 573861179 /nfs/dbraw/zinc/86/11/79/573861179.db2.gz RKDHJHMSTJCGIO-JTQLQIEISA-N 0 0 196.253 3.260 10 30 AGEERN COCCCC[C@@]1(C#N)CC[C@H](C)C1 131379263 573861192 /nfs/dbraw/zinc/86/11/92/573861192.db2.gz BAOTVJNSPNGXMK-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN O=C[C@@H]1CC[C@@H]1c1ccccc1Cl 257890785 573861520 /nfs/dbraw/zinc/86/15/20/573861520.db2.gz XBMVWZPHMTYQNS-IUCAKERBSA-N 0 0 194.661 3.033 10 30 AGEERN C=CC[C@@H](C)[C@H](O)C1C(C)(C)C1(C)C 715029698 573864248 /nfs/dbraw/zinc/86/42/48/573864248.db2.gz OHSCYRVYHOJUQK-ZJUUUORDSA-N 0 0 196.334 3.242 10 30 AGEERN CC=CC(=O)C1=CCCC(C)(C)C1 101431550 573864839 /nfs/dbraw/zinc/86/48/39/573864839.db2.gz CAHLIFXSWJDYMW-UHFFFAOYSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C/C(=O)c1ccc(F)c(Cl)c1 101470973 573871097 /nfs/dbraw/zinc/87/10/97/573871097.db2.gz JEESLGQQXHEVEC-NSCUHMNNSA-N 0 0 198.624 3.238 10 30 AGEERN C=CCOCc1c(C)cc(C)cc1C 308455348 573872250 /nfs/dbraw/zinc/87/22/50/573872250.db2.gz KMPYUWVMTKBKAD-UHFFFAOYSA-N 0 0 190.286 3.314 10 30 AGEERN C=CC[C@@H]1C=Cc2cccc(C)c2N1 238550038 573872271 /nfs/dbraw/zinc/87/22/71/573872271.db2.gz NSOHFOJPHZLPKO-GFCCVEGCSA-N 0 0 185.270 3.378 10 30 AGEERN C=CCC(=O)c1cccc(Cl)c1F 84411371 573872411 /nfs/dbraw/zinc/87/24/11/573872411.db2.gz SLRDIQZLTGASMH-UHFFFAOYSA-N 0 0 198.624 3.238 10 30 AGEERN Cc1ccccc1C(F)(F)CC#N 258975919 573872636 /nfs/dbraw/zinc/87/26/36/573872636.db2.gz IVOIXEBSSINNMB-UHFFFAOYSA-N 0 0 181.185 3.001 10 30 AGEERN CC(C)(C)[C@@](F)(C=O)c1ccccc1 238164330 573872782 /nfs/dbraw/zinc/87/27/82/573872782.db2.gz BWBWOUVIVIGNOZ-GFCCVEGCSA-N 0 0 194.249 3.096 10 30 AGEERN SCC1(c2ccccc2)CCCC1 84353503 573873889 /nfs/dbraw/zinc/87/38/89/573873889.db2.gz BHSFNDVLUYMRLT-UHFFFAOYSA-N 0 0 192.327 3.428 10 30 AGEERN C=CC(=C)[C@@H]1CCCC[C@H]1C(C)=O 238164069 573874070 /nfs/dbraw/zinc/87/40/70/573874070.db2.gz LSNUBZFODRJEMJ-RYUDHWBXSA-N 0 0 178.275 3.124 10 30 AGEERN C=CC[C@H](C)[C@]1(O)CCC[C@@H](C)C1 715037714 573874151 /nfs/dbraw/zinc/87/41/51/573874151.db2.gz STYQBAAPRGNICQ-WOPDTQHZSA-N 0 0 182.307 3.140 10 30 AGEERN C#CCCC(C)(C)c1ccc(O)cc1 238165271 573874384 /nfs/dbraw/zinc/87/43/84/573874384.db2.gz NMQNOWHBXLLVCC-UHFFFAOYSA-N 0 0 188.270 3.083 10 30 AGEERN C=CC[C@H](C)[C@@H](O)C1(C)CCCC1 715038510 573874516 /nfs/dbraw/zinc/87/45/16/573874516.db2.gz VSZFWDNJWGEESP-WDEREUQCSA-N 0 0 182.307 3.140 10 30 AGEERN CC(C)(CC=O)c1ccccc1Cl 238165018 573874549 /nfs/dbraw/zinc/87/45/49/573874549.db2.gz JIBOGPFUANOHFJ-UHFFFAOYSA-N 0 0 196.677 3.207 10 30 AGEERN C=CC(=C)[C@H]1CCCC[C@H]1C(C)=O 238163754 573874817 /nfs/dbraw/zinc/87/48/17/573874817.db2.gz LSNUBZFODRJEMJ-NEPJUHHUSA-N 0 0 178.275 3.124 10 30 AGEERN CC(C)=C[C@@H]1CCC(C)=CC(=O)C1 238164178 573874870 /nfs/dbraw/zinc/87/48/70/573874870.db2.gz JSSRFPPKEUXIRY-NSHDSACASA-N 0 0 178.275 3.268 10 30 AGEERN C=C1CCCCCC[C@H]1C(C)=O 238163212 573874904 /nfs/dbraw/zinc/87/49/04/573874904.db2.gz BUXZVZBTJHYDSZ-LLVKDONJSA-N 0 0 166.264 3.102 10 30 AGEERN SCc1cc2ccc(Cl)cc2[nH]1 258170038 573875185 /nfs/dbraw/zinc/87/51/85/573875185.db2.gz YBWGNMRCUMQJFW-UHFFFAOYSA-N 0 0 197.690 3.251 10 30 AGEERN C=CC[C@H](C)Nc1cscc1C 715037040 573875240 /nfs/dbraw/zinc/87/52/40/573875240.db2.gz BQMJTEYNVACTQF-VIFPVBQESA-N 0 0 181.304 3.433 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)C1(C)CCCC1 715038403 573875463 /nfs/dbraw/zinc/87/54/63/573875463.db2.gz VSZFWDNJWGEESP-GHMZBOCLSA-N 0 0 182.307 3.140 10 30 AGEERN C=CC[C@@H](C)[C@H](O)c1sccc1C 715042655 573877665 /nfs/dbraw/zinc/87/76/65/573877665.db2.gz DUFUAQSRJMVCJE-SCZZXKLOSA-N 0 0 196.315 3.302 10 30 AGEERN C=CC[C@@H](C)C1(O)CCCCCC1 715039190 573877904 /nfs/dbraw/zinc/87/79/04/573877904.db2.gz XBPRSZVMHRZPLM-LLVKDONJSA-N 0 0 182.307 3.284 10 30 AGEERN N#C[C@@H]1CCOC2(CCCCCC2)C1 259624691 573879212 /nfs/dbraw/zinc/87/92/12/573879212.db2.gz HOQYRJZLRVSRQZ-LLVKDONJSA-N 0 0 193.290 3.030 10 30 AGEERN CC1(C)C[C@@]1(C#N)c1ccc(F)cc1 258980997 573879218 /nfs/dbraw/zinc/87/92/18/573879218.db2.gz JNMXOVDPLZIVOZ-GFCCVEGCSA-N 0 0 189.233 3.017 10 30 AGEERN Cc1ccc([C@@]2(C#N)C[C@@H]2C)c(C)c1C 258981169 573879791 /nfs/dbraw/zinc/87/97/91/573879791.db2.gz JRJLOTDTQCPHIK-IINYFYTJSA-N 0 0 199.297 3.413 10 30 AGEERN Cc1ccc(C)c2c1C[C@@H](C#N)C21CC1 259624688 573879878 /nfs/dbraw/zinc/87/98/78/573879878.db2.gz HOQAEABIGBKXEB-NSHDSACASA-N 0 0 197.281 3.031 10 30 AGEERN CC1(C)C[C@]1(C#N)c1ccc(F)cc1 258980999 573880435 /nfs/dbraw/zinc/88/04/35/573880435.db2.gz JNMXOVDPLZIVOZ-LBPRGKRZSA-N 0 0 189.233 3.017 10 30 AGEERN CCC#C[C@H]1CCC[C@H](C)C1 238178739 573880655 /nfs/dbraw/zinc/88/06/55/573880655.db2.gz WSCZLAXDLSBNPF-QWRGUYRKSA-N 0 0 150.265 3.226 10 30 AGEERN Cc1c(CCS)oc2ccccc12 259624389 573880881 /nfs/dbraw/zinc/88/08/81/573880881.db2.gz WGWHVUMLPCARII-UHFFFAOYSA-N 0 0 192.283 3.214 10 30 AGEERN Cc1ccc(C)c2c1C[C@H](C#N)C21CC1 259624687 573880973 /nfs/dbraw/zinc/88/09/73/573880973.db2.gz HOQAEABIGBKXEB-LLVKDONJSA-N 0 0 197.281 3.031 10 30 AGEERN C=CC[C@H](C)C1(O)C[C@@H](C)C[C@H](C)C1 715046306 573883848 /nfs/dbraw/zinc/88/38/48/573883848.db2.gz LDKRAQQAUOULOB-SRVKXCTJSA-N 0 0 196.334 3.386 10 30 AGEERN Cc1cc(C)c([C@@]2(C#N)C[C@@H]2C)c(C)c1 258984605 573883880 /nfs/dbraw/zinc/88/38/80/573883880.db2.gz KDZFDGBHWLDRJT-GXTWGEPZSA-N 0 0 199.297 3.413 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)c1csc(C)c1 715043435 573883352 /nfs/dbraw/zinc/88/33/52/573883352.db2.gz MWWZADDMARTGLX-LDYMZIIASA-N 0 0 196.315 3.302 10 30 AGEERN C=CC[C@H](C)[C@@H](O)[C@H](C)C(C)(C)C 715044237 573883450 /nfs/dbraw/zinc/88/34/50/573883450.db2.gz VBOQHAPVBPQVJY-GARJFASQSA-N 0 0 184.323 3.242 10 30 AGEERN C=CC[C@H](C)[C@]1(O)C[C@@H](C)C[C@@H](C)C1 715046305 573883566 /nfs/dbraw/zinc/88/35/66/573883566.db2.gz LDKRAQQAUOULOB-RNJOBUHISA-N 0 0 196.334 3.386 10 30 AGEERN Cc1cc(C)c([C@]2(C#N)C[C@@H]2C)c(C)c1 258984607 573883757 /nfs/dbraw/zinc/88/37/57/573883757.db2.gz KDZFDGBHWLDRJT-JSGCOSHPSA-N 0 0 199.297 3.413 10 30 AGEERN CCC#C[C@H]1CCC[C@@H](C)C1 238178687 573883786 /nfs/dbraw/zinc/88/37/86/573883786.db2.gz WSCZLAXDLSBNPF-MNOVXSKESA-N 0 0 150.265 3.226 10 30 AGEERN Cc1cc(C)c([C@]2(C#N)C[C@H]2C)c(C)c1 258984609 573883844 /nfs/dbraw/zinc/88/38/44/573883844.db2.gz KDZFDGBHWLDRJT-OCCSQVGLSA-N 0 0 199.297 3.413 10 30 AGEERN C=CC[C@H](C)[C@@H](O)c1ccccc1C 715044853 573885256 /nfs/dbraw/zinc/88/52/56/573885256.db2.gz BJCXWZYMXZRSJK-WCQYABFASA-N 0 0 190.286 3.241 10 30 AGEERN CCCCCC/C=C\CC=O 101930208 573885257 /nfs/dbraw/zinc/88/52/57/573885257.db2.gz NRXZYQITMVTQIB-FPLPWBNLSA-N 0 0 154.253 3.102 10 30 AGEERN C#CC1(c2ccc(F)cc2)CCCC1 238554728 573885370 /nfs/dbraw/zinc/88/53/70/573885370.db2.gz ICLJEPICMIBYSQ-UHFFFAOYSA-N 0 0 188.245 3.271 10 30 AGEERN Cc1nc(N=[N+]=[N-])cc2ccccc12 238555489 573885500 /nfs/dbraw/zinc/88/55/00/573885500.db2.gz FTCKOVYDBZNXKY-UHFFFAOYSA-N 0 0 184.202 3.485 10 30 AGEERN CC(=O)C1=C(C(C)(C)C)CCCC1 205586586 573885843 /nfs/dbraw/zinc/88/58/43/573885843.db2.gz HLDJCMTVJNXFCK-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN CC(=O)/C(C)=C\c1csc(C)c1 328544577 573885844 /nfs/dbraw/zinc/88/58/44/573885844.db2.gz LPSBZPXVIPECQV-DAXSKMNVSA-N 0 0 180.272 3.049 10 30 AGEERN CC(C)c1c(C#N)cnc2ccccc12 257893986 573893449 /nfs/dbraw/zinc/89/34/49/573893449.db2.gz XTAVWWXQRGQLDF-UHFFFAOYSA-N 0 0 196.253 3.230 10 30 AGEERN CC1CCC2(CC1)[C@@H](C)CC[C@H]2C=O 238181079 573893695 /nfs/dbraw/zinc/89/36/95/573893695.db2.gz RBKZLCYFNXSYIK-ZFQMDJOTSA-N 0 0 194.318 3.428 10 30 AGEERN CC1=C[C@@]2(CCCC=C2C)CC1=O 238181117 573893711 /nfs/dbraw/zinc/89/37/11/573893711.db2.gz SWMUYOJNJNAHEH-LBPRGKRZSA-N 0 0 176.259 3.022 10 30 AGEERN CC1=C[C@@]2(C)CCCC[C@H]2CC1=O 238180770 573893791 /nfs/dbraw/zinc/89/37/91/573893791.db2.gz MJYBKTHTHRSJJZ-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C[C@@]2(C)CCCCC2=CC1=O 238180714 573893817 /nfs/dbraw/zinc/89/38/17/573893817.db2.gz MHRHREOYRBKJOF-GFCCVEGCSA-N 0 0 176.259 3.022 10 30 AGEERN Cc1ccsc1C(F)(F)CC#N 258989332 573895934 /nfs/dbraw/zinc/89/59/34/573895934.db2.gz KWQXLOPPSLAIDX-UHFFFAOYSA-N 0 0 187.214 3.062 10 30 AGEERN CC1=CC[C@]2(C=O)CCCC[C@H]2C1 238174634 573896051 /nfs/dbraw/zinc/89/60/51/573896051.db2.gz HGSKDFXJGKQHQB-RYUDHWBXSA-N 0 0 178.275 3.102 10 30 AGEERN C/C=C/C(=O)c1ccc(C)cc1C 76600388 573896196 /nfs/dbraw/zinc/89/61/96/573896196.db2.gz BKVFLZWYNTWRQV-SNAWJCMRSA-N 0 0 174.243 3.062 10 30 AGEERN CC1=CC[C@]2(C=O)CCCC[C@@H]2C1 238174605 573897812 /nfs/dbraw/zinc/89/78/12/573897812.db2.gz HGSKDFXJGKQHQB-NEPJUHHUSA-N 0 0 178.275 3.102 10 30 AGEERN CCCCCC(C)(C)C#N 80407028 573898613 /nfs/dbraw/zinc/89/86/13/573898613.db2.gz ALLJXBMSGYPKEX-UHFFFAOYSA-N 0 0 139.242 3.116 10 30 AGEERN C=CCC(=O)c1c(C)cccc1C 235763931 573900316 /nfs/dbraw/zinc/90/03/16/573900316.db2.gz VXORRXULBRKEIS-UHFFFAOYSA-N 0 0 174.243 3.062 10 30 AGEERN C=C(CC)C[C@@H]([NH3+])c1ccc(CC)o1 131558522 573902569 /nfs/dbraw/zinc/90/25/69/573902569.db2.gz CDMVKEXKMCLDNS-LLVKDONJSA-N 0 0 193.290 3.198 10 30 AGEERN C=CCCC1=CCC(C)(C)CC1=O 238190989 573901859 /nfs/dbraw/zinc/90/18/59/573901859.db2.gz MHLLSJHXEVSFQX-UHFFFAOYSA-N 0 0 178.275 3.268 10 30 AGEERN C=C(CC)C[C@H]([NH3+])c1ccc(CC)o1 131558747 573902246 /nfs/dbraw/zinc/90/22/46/573902246.db2.gz CDMVKEXKMCLDNS-NSHDSACASA-N 0 0 193.290 3.198 10 30 AGEERN O=CC(F)(F)CC1CCCCCC1 257904114 573904176 /nfs/dbraw/zinc/90/41/76/573904176.db2.gz ZDWUYKNFLJOUQL-UHFFFAOYSA-N 0 0 190.233 3.181 10 30 AGEERN Cc1ccc(C)c([C@]2(C#N)CC2(C)C)c1 258998716 573904321 /nfs/dbraw/zinc/90/43/21/573904321.db2.gz MKXFPMLAVYEAQB-CQSZACIVSA-N 0 0 199.297 3.495 10 30 AGEERN C=CC1=C(C(=O)CC)CCCC1 238191727 573904332 /nfs/dbraw/zinc/90/43/32/573904332.db2.gz QWXGMPBARBBKIX-UHFFFAOYSA-N 0 0 164.248 3.022 10 30 AGEERN Cc1cc(F)c2scc(C#N)c2c1 306777117 573904453 /nfs/dbraw/zinc/90/44/53/573904453.db2.gz MTWPOACCZVWTLT-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN Cc1cc2c(F)c(C#N)ccc2s1 306778153 573904503 /nfs/dbraw/zinc/90/45/03/573904503.db2.gz OKJHGOINRNEBTF-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN C=C[C@H](O)C[C@@]1(C)C=CCC(C)(C)C1 238192734 573904506 /nfs/dbraw/zinc/90/45/06/573904506.db2.gz YSNHYXDBVDGRLI-WCQYABFASA-N 0 0 194.318 3.306 10 30 AGEERN CC=CC(=O)C(C)=CC(C)C=CC 217437336 573904534 /nfs/dbraw/zinc/90/45/34/573904534.db2.gz OFWGUFXBLWMHQC-OFUAYSFKSA-N 0 0 178.275 3.290 10 30 AGEERN 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0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@H]2CC[C@@H](C)C2)cc1 1207752792 762161438 /nfs/dbraw/zinc/16/14/38/762161438.db2.gz GIJZVUWZLSLKOR-RISCZKNCSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@@H]2CC[C@@H](C)C2)cc1 1207752790 762164429 /nfs/dbraw/zinc/16/44/29/762164429.db2.gz GIJZVUWZLSLKOR-BXUZGUMPSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@@H]2CC[C@H](C)C2)cc1 1207752793 762167271 /nfs/dbraw/zinc/16/72/71/762167271.db2.gz GIJZVUWZLSLKOR-SMDDNHRTSA-N 0 0 199.297 3.268 10 30 AGEERN CCC[C@H](C)OCC#C[Si](C)(C)C 1224615206 764226511 /nfs/dbraw/zinc/22/65/11/764226511.db2.gz BDRZSUWQMXHNNN-NSHDSACASA-N 0 0 198.382 3.072 10 30 AGEERN CCC(CC)OCC#C[Si](C)(C)C 1224615532 764226578 /nfs/dbraw/zinc/22/65/78/764226578.db2.gz GPPBAQRKGFMJAK-UHFFFAOYSA-N 0 0 198.382 3.072 10 30 AGEERN CCC[C@@H](C)OCC#C[Si](C)(C)C 1224615205 764227210 /nfs/dbraw/zinc/22/72/10/764227210.db2.gz BDRZSUWQMXHNNN-LLVKDONJSA-N 0 0 198.382 3.072 10 30 AGEERN C=C(C)c1ccc(C(=C)C)nc1 1240833262 764902764 /nfs/dbraw/zinc/90/27/64/764902764.db2.gz TYKPZYBBCQDQRZ-UHFFFAOYSA-N 0 0 159.232 3.148 10 30 AGEERN C=C(C)c1ccc2c(c1)CCCO2 1240835015 764922665 /nfs/dbraw/zinc/92/26/65/764922665.db2.gz JKSPWRZTYXQSBE-UHFFFAOYSA-N 0 0 174.243 3.045 10 30 AGEERN C=C(C)c1cc(F)c(F)c(F)c1 1240834865 764925252 /nfs/dbraw/zinc/92/52/52/764925252.db2.gz KJSORZGLXCNMNU-UHFFFAOYSA-N 0 0 172.149 3.137 10 30 AGEERN C=C(C)c1c(C)cc(C)nc1C 1240837716 764937908 /nfs/dbraw/zinc/93/79/08/764937908.db2.gz RKEHDHKLQGVQRH-UHFFFAOYSA-N 0 0 161.248 3.040 10 30 AGEERN C=C(C)c1ccc(C(C)C)nc1 1240838020 764939489 /nfs/dbraw/zinc/93/94/89/764939489.db2.gz NFEAUIJKEIWUEN-UHFFFAOYSA-N 0 0 161.248 3.238 10 30 AGEERN C=C(CC(=O)CC)c1ccccc1 1249921478 765371509 /nfs/dbraw/zinc/37/15/09/765371509.db2.gz RBUACTOFFVGXOX-UHFFFAOYSA-N 0 0 174.243 3.069 10 30 AGEERN C#CCc1ccc2cc(OC)ccc2c1 1249946063 765397216 /nfs/dbraw/zinc/39/72/16/765397216.db2.gz FOPYAFVTMZWMBG-UHFFFAOYSA-N 0 0 196.249 3.024 10 30 AGEERN C#CCc1ccc(C)c2ccccc12 1249946264 765397944 /nfs/dbraw/zinc/39/79/44/765397944.db2.gz QWKRPJNWOUCFOO-UHFFFAOYSA-N 0 0 180.250 3.324 10 30 AGEERN C#CCc1cccc(C(C)(C)C)c1 1249948274 765400239 /nfs/dbraw/zinc/40/02/39/765400239.db2.gz SGKHSFJKHHLTRU-UHFFFAOYSA-N 0 0 172.271 3.160 10 30 AGEERN C#CCc1ccc(OC)c2ccccc12 1249948402 765400550 /nfs/dbraw/zinc/40/05/50/765400550.db2.gz XCFXHWCJYQKBFD-UHFFFAOYSA-N 0 0 196.249 3.024 10 30 AGEERN C#CCc1cccc(Cl)c1Cl 1249948696 765401634 /nfs/dbraw/zinc/40/16/34/765401634.db2.gz AEPJWLKQSNRKPL-UHFFFAOYSA-N 0 0 185.053 3.169 10 30 AGEERN C#CCc1ccc(CC(C)C)cc1 1249948340 765402147 /nfs/dbraw/zinc/40/21/47/765402147.db2.gz UHEZALIBVVKVIE-UHFFFAOYSA-N 0 0 172.271 3.061 10 30 AGEERN C#CCc1ccc(C(F)(F)F)cc1C 1249948327 765403431 /nfs/dbraw/zinc/40/34/31/765403431.db2.gz UAAQFJJKMPBQMY-UHFFFAOYSA-N 0 0 198.187 3.190 10 30 AGEERN C#CCc1ccc(C)c(C(F)(F)F)c1 1249949903 765408403 /nfs/dbraw/zinc/40/84/03/765408403.db2.gz WQGWYEYPXHDEDE-UHFFFAOYSA-N 0 0 198.187 3.190 10 30 AGEERN C#CCc1c(OC)ccc2ccccc12 1249949849 765409579 /nfs/dbraw/zinc/40/95/79/765409579.db2.gz ULEXKAGULAFYFK-UHFFFAOYSA-N 0 0 196.249 3.024 10 30 AGEERN C=CCc1cnc2sccc2c1 1249954041 765416358 /nfs/dbraw/zinc/41/63/58/765416358.db2.gz GIRYBMKWPMGZDS-UHFFFAOYSA-N 0 0 175.256 3.025 10 30 AGEERN C=CCc1ccc(F)c(F)c1C 1249954002 765417909 /nfs/dbraw/zinc/41/79/09/765417909.db2.gz CZXUFZKXMVFGEW-UHFFFAOYSA-N 0 0 168.186 3.002 10 30 AGEERN N#CC1(c2cccc(C3CC3)c2)CC1 1250035038 765448476 /nfs/dbraw/zinc/44/84/76/765448476.db2.gz UVYDZIHIGNTDES-UHFFFAOYSA-N 0 0 183.254 3.119 10 30 AGEERN N#CCCc1cccc(C2CC2)c1 1250056224 766897428 /nfs/dbraw/zinc/89/74/28/766897428.db2.gz IIHKVWCVVUJDAH-UHFFFAOYSA-N 0 0 171.243 3.020 10 30 AGEERN CC(C)(C)c1cccc(CCC#N)c1 1250056223 766897788 /nfs/dbraw/zinc/89/77/88/766897788.db2.gz IHDYOECQCORZOH-UHFFFAOYSA-N 0 0 187.286 3.440 10 30 AGEERN C=C(C)Cc1ccc(OC)c(Cl)c1 1250241344 767004433 /nfs/dbraw/zinc/00/44/33/767004433.db2.gz NWZSFDNBTXZTAM-UHFFFAOYSA-N 0 0 196.677 3.467 10 30 AGEERN C=C(C)Cc1cnc2sccc2c1 1250244104 767005131 /nfs/dbraw/zinc/00/51/31/767005131.db2.gz JPBPQUGALHWZRR-UHFFFAOYSA-N 0 0 189.283 3.415 10 30 AGEERN C=C(C)Cc1ccc(F)c(F)c1C 1250244125 767005392 /nfs/dbraw/zinc/00/53/92/767005392.db2.gz KQDWXYNHRFGCSM-UHFFFAOYSA-N 0 0 182.213 3.392 10 30 AGEERN C=C(C)Cc1cc(C)cc(OC)c1 1250244455 767011676 /nfs/dbraw/zinc/01/16/76/767011676.db2.gz YVJROXYDKCWXMB-UHFFFAOYSA-N 0 0 176.259 3.122 10 30 AGEERN CCCCCCCCc1nnc(C)o1 1253369391 767206203 /nfs/dbraw/zinc/20/62/03/767206203.db2.gz DBONYWLOEOGBHG-UHFFFAOYSA-N 0 0 196.294 3.281 10 30 AGEERN CCCCCC/C=C/OC(C)=O 70450838 560049229 /nfs/dbraw/zinc/04/92/29/560049229.db2.gz BQZSFXARLMHSGX-CMDGGOBGSA-N 0 0 170.252 3.034 10 30 biogenic,in-vitro AGEERN C=C(C)[C@@H]1CC[C@@H](C)CC1=O 103542924 560052278 /nfs/dbraw/zinc/05/22/78/560052278.db2.gz FXVHTIGBZHVHOB-BDAKNGLRSA-N 0 0 152.237 3.051 10 30 biogenic,in-vitro AGEERN C=C1CCC(C(C)C)CC1 64633689 560078519 /nfs/dbraw/zinc/07/85/19/560078519.db2.gz CEWQMRMCIKPUIK-UHFFFAOYSA-N 0 0 138.254 3.389 10 30 biogenic,in-vitro AGEERN C=C(C)C1CCC(C)CC1 69481969 560078598 /nfs/dbraw/zinc/07/85/98/560078598.db2.gz WPMKLOWQWIDOJN-UHFFFAOYSA-N 0 0 138.254 3.389 10 30 biogenic,in-vitro AGEERN C=CC(=C)CCCC(=C)C 59588116 560082427 /nfs/dbraw/zinc/08/24/27/560082427.db2.gz VYBREYKSZAROCT-UHFFFAOYSA-N 0 0 136.238 3.475 10 30 biogenic,in-vitro AGEERN C=CC(=C)CC/C=C(\C)COC(C)=O 33832739 560088252 /nfs/dbraw/zinc/08/82/52/560088252.db2.gz YGUUXLXMTKARJN-DHZHZOJOSA-N 0 0 194.274 3.018 10 30 biogenic,in-vitro AGEERN C1=C[C@H]2O[C@H]2c2ccc3ccccc3c21 967825 560180082 /nfs/dbraw/zinc/18/00/82/560180082.db2.gz ALTXUIJFJAHUPS-KGLIPLIRSA-N 0 0 194.233 3.307 10 30 in-vitro AGEERN C/C=C/C#CC#C/C=C/C=C/CC 1531090 560181545 /nfs/dbraw/zinc/18/15/45/560181545.db2.gz OUUDSRYJNWAHPD-FIXGFOPZSA-N 0 0 170.255 3.092 10 30 in-vitro AGEERN CCCCCC[C@H](C)OCCC#N 20514298 1169061877 /nfs/dbraw/zinc/06/18/77/1169061877.db2.gz HWPLRQRUZUGJOK-NSHDSACASA-N 0 0 183.295 3.276 10 30 AGEERN CCCc1ccc(CCC#N)cc1 34103318 1169070834 /nfs/dbraw/zinc/07/08/34/1169070834.db2.gz LOWNEDQDMJGMHR-UHFFFAOYSA-N 0 0 173.259 3.095 10 30 AGEERN CC(C)(C)Cc1ccc(C#N)cc1 34410200 1169071465 /nfs/dbraw/zinc/07/14/65/1169071465.db2.gz BHJTUJPQDXHQHH-UHFFFAOYSA-N 0 0 173.259 3.147 10 30 AGEERN C=C(C)Cc1cc(C)c(N)c(C)c1 34361620 1169071816 /nfs/dbraw/zinc/07/18/16/1169071816.db2.gz CVOWODUGGIXKTN-UHFFFAOYSA-N 0 0 175.275 3.004 10 30 AGEERN C#CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C 36372571 1169074025 /nfs/dbraw/zinc/07/40/25/1169074025.db2.gz KLMCWQPVBAKKBO-FRRDWIJNSA-N 0 0 194.318 3.097 10 30 AGEERN Cc1cc(Cl)ccc1CCC#N 36203804 1169074427 /nfs/dbraw/zinc/07/44/27/1169074427.db2.gz ZAPJDWZIPLLAOV-UHFFFAOYSA-N 0 0 179.650 3.105 10 30 AGEERN C=C(C)CCOCc1ccccc1 38234443 1169080041 /nfs/dbraw/zinc/08/00/41/1169080041.db2.gz BBQJVCVEWSBWBN-UHFFFAOYSA-N 0 0 176.259 3.169 10 30 AGEERN N#Cc1ccccc1C1CCCC1 38949566 1169085134 /nfs/dbraw/zinc/08/51/34/1169085134.db2.gz JKNHKHQKRZGCGJ-UHFFFAOYSA-N 0 0 171.243 3.216 10 30 AGEERN N#CCCCOC1CCCCCC1 40228011 1169086015 /nfs/dbraw/zinc/08/60/15/1169086015.db2.gz MWDJHBUGGNKMEO-UHFFFAOYSA-N 0 0 181.279 3.030 10 30 AGEERN CCCc1ccc(CCCC#N)cc1 41204033 1169088758 /nfs/dbraw/zinc/08/87/58/1169088758.db2.gz UTAXNVTYKWFIPN-UHFFFAOYSA-N 0 0 187.286 3.485 10 30 AGEERN C=C(C)c1ccc(OC(F)F)cc1 41210981 1169088905 /nfs/dbraw/zinc/08/89/05/1169088905.db2.gz WSCCXYQNHSAPOM-UHFFFAOYSA-N 0 0 184.185 3.321 10 30 AGEERN CCc1ccc(CCCC#N)cc1 41198739 1169089725 /nfs/dbraw/zinc/08/97/25/1169089725.db2.gz NKHQYBQNTVSPIJ-UHFFFAOYSA-N 0 0 173.259 3.095 10 30 AGEERN N#Cc1cccc(-c2ccccc2)c1F 47207441 1169090492 /nfs/dbraw/zinc/09/04/92/1169090492.db2.gz STIFHCRDDXTCRH-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN N#Cc1cc(F)ccc1-c1ccccc1 47207435 1169090725 /nfs/dbraw/zinc/09/07/25/1169090725.db2.gz BOQONIFBINKSQD-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN N#Cc1ccc(F)c(-c2ccccc2)c1 47207447 1169091475 /nfs/dbraw/zinc/09/14/75/1169091475.db2.gz HMBHBNGUHJVICW-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN CC(C)Cc1ccc(CCC#N)cc1 60193258 1169099572 /nfs/dbraw/zinc/09/95/72/1169099572.db2.gz BLIUSNXSUSHLGV-UHFFFAOYSA-N 0 0 187.286 3.341 10 30 AGEERN Cc1ccc(C#N)c(CC(C)C)c1 82399629 1169109323 /nfs/dbraw/zinc/10/93/23/1169109323.db2.gz XBVNJVGSPAVSBP-UHFFFAOYSA-N 0 0 173.259 3.065 10 30 AGEERN C=C[C@H](C)Oc1cc(C)ccc1F 82940219 1169112436 /nfs/dbraw/zinc/11/24/36/1169112436.db2.gz AMOHWHYEMUXRGZ-VIFPVBQESA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@@H](C)Oc1ccc(Cl)cc1 82865204 1169112520 /nfs/dbraw/zinc/11/25/20/1169112520.db2.gz OGAUNCYOQFWIGC-MRVPVSSYSA-N 0 0 182.650 3.293 10 30 AGEERN CC(C)CC1=CC(=O)CC(C)(C)C1 83546629 1169112720 /nfs/dbraw/zinc/11/27/20/1169112720.db2.gz ZKQSWOFEZKRSKB-UHFFFAOYSA-N 0 0 180.291 3.348 10 30 AGEERN C=C[C@H](C)Oc1ccccc1Cl 82865153 1169112762 /nfs/dbraw/zinc/11/27/62/1169112762.db2.gz URFCFCCSOCBKJS-QMMMGPOBSA-N 0 0 182.650 3.293 10 30 AGEERN C=C[C@@H](C)Oc1cc(C)cc(C)c1 83577076 1169112832 /nfs/dbraw/zinc/11/28/32/1169112832.db2.gz XZOSQOGOBRGSQC-LLVKDONJSA-N 0 0 176.259 3.257 10 30 AGEERN C=C[C@H](C)Oc1ccc(C)cc1C 82865361 1169113570 /nfs/dbraw/zinc/11/35/70/1169113570.db2.gz IMWLFXNZLVWUMO-NSHDSACASA-N 0 0 176.259 3.257 10 30 AGEERN C=C[C@H](C)Oc1cccc(Cl)c1 82865270 1169113671 /nfs/dbraw/zinc/11/36/71/1169113671.db2.gz IRPKJPQHTMMRJG-QMMMGPOBSA-N 0 0 182.650 3.293 10 30 AGEERN C=C[C@@H](C)Oc1ccc(C)cc1C 82865362 1169113740 /nfs/dbraw/zinc/11/37/40/1169113740.db2.gz IMWLFXNZLVWUMO-LLVKDONJSA-N 0 0 176.259 3.257 10 30 AGEERN C=C[C@H](C)Oc1cc(C)cc(C)c1 83577074 1169114229 /nfs/dbraw/zinc/11/42/29/1169114229.db2.gz XZOSQOGOBRGSQC-NSHDSACASA-N 0 0 176.259 3.257 10 30 AGEERN C=C[C@@H](C)Oc1ccccc1Cl 82865154 1169114338 /nfs/dbraw/zinc/11/43/38/1169114338.db2.gz URFCFCCSOCBKJS-MRVPVSSYSA-N 0 0 182.650 3.293 10 30 AGEERN C=C[C@@H](C)Oc1cccc(Cl)c1 82865271 1169114351 /nfs/dbraw/zinc/11/43/51/1169114351.db2.gz IRPKJPQHTMMRJG-MRVPVSSYSA-N 0 0 182.650 3.293 10 30 AGEERN CC1(C)CC(=O)C=C(C2CCCC2)C1 83546717 1169114411 /nfs/dbraw/zinc/11/44/11/1169114411.db2.gz VGLZILSMVPJVAQ-UHFFFAOYSA-N 0 0 192.302 3.492 10 30 AGEERN C=C[C@@H](C)Oc1cc(C)ccc1F 82940221 1169114487 /nfs/dbraw/zinc/11/44/87/1169114487.db2.gz AMOHWHYEMUXRGZ-SECBINFHSA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@H](C)Oc1ccc(Cl)cc1 82865203 1169114551 /nfs/dbraw/zinc/11/45/51/1169114551.db2.gz OGAUNCYOQFWIGC-QMMMGPOBSA-N 0 0 182.650 3.293 10 30 AGEERN C#Cc1ccc(C2CCCC2)cc1 84848675 1169119559 /nfs/dbraw/zinc/11/95/59/1169119559.db2.gz XWGBQIRUXWSNPN-UHFFFAOYSA-N 0 0 170.255 3.326 10 30 AGEERN CCCc1ccc(C2(C#N)CC2)cc1 84449470 1169120465 /nfs/dbraw/zinc/12/04/65/1169120465.db2.gz QNYVFYIZIBBXDI-UHFFFAOYSA-N 0 0 185.270 3.194 10 30 AGEERN C=C(C)CC(=O)c1ccc(F)cc1F 86022810 1169120641 /nfs/dbraw/zinc/12/06/41/1169120641.db2.gz ONPLGSSBIDJLHQ-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN N#CCCCc1cccc(Cl)c1 84931547 1169120832 /nfs/dbraw/zinc/12/08/32/1169120832.db2.gz SVKNGXBNBPVTSG-UHFFFAOYSA-N 0 0 179.650 3.186 10 30 AGEERN CCC(CC)Oc1ccc(C#N)cc1 87157248 1169123831 /nfs/dbraw/zinc/12/38/31/1169123831.db2.gz ATLJEJYBCSQAKX-UHFFFAOYSA-N 0 0 189.258 3.126 10 30 AGEERN CCC(CC)Oc1cccc(C#N)c1 87157250 1169123934 /nfs/dbraw/zinc/12/39/34/1169123934.db2.gz BVTDTGIMMZVBRO-UHFFFAOYSA-N 0 0 189.258 3.126 10 30 AGEERN C=C(C)c1cc(F)c(C)cc1F 87220659 1169124286 /nfs/dbraw/zinc/12/42/86/1169124286.db2.gz HSWPISMCKGOPLE-UHFFFAOYSA-N 0 0 168.186 3.306 10 30 AGEERN CCC(CC)Oc1ccccc1C#N 87157252 1169124392 /nfs/dbraw/zinc/12/43/92/1169124392.db2.gz UWNMHULDIWTNDD-UHFFFAOYSA-N 0 0 189.258 3.126 10 30 AGEERN C=C(C)Cc1cc(Cl)ccc1O 90755914 1169126521 /nfs/dbraw/zinc/12/65/21/1169126521.db2.gz RWQHRLHUHRELDN-UHFFFAOYSA-N 0 0 182.650 3.164 10 30 AGEERN CC[C@@H](C)Oc1ccc(C#N)c(C)c1 88124884 1169127283 /nfs/dbraw/zinc/12/72/83/1169127283.db2.gz BZIWRWYXIMBCCM-SNVBAGLBSA-N 0 0 189.258 3.044 10 30 AGEERN CC[C@H](C)Oc1ccc(C#N)c(C)c1 88124885 1169127291 /nfs/dbraw/zinc/12/72/91/1169127291.db2.gz 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CC[C@H](C)CN=Nc1ccccc1 308291031 673930148 /nfs/dbraw/zinc/93/01/48/673930148.db2.gz HCRNGJPAHZMNEL-JTQLQIEISA-N 0 0 176.263 3.130 10 30 AGEERN C=C(C)c1cc(C)cc(C)c1 114446493 1169154455 /nfs/dbraw/zinc/15/44/55/1169154455.db2.gz IURLOHPODYBNSY-UHFFFAOYSA-N 0 0 146.233 3.337 10 30 AGEERN C=C(C)c1ccc(C(C)(C)C)nc1 116280308 1169155864 /nfs/dbraw/zinc/15/58/64/1169155864.db2.gz QRJAKAUJFJYFGB-UHFFFAOYSA-N 0 0 175.275 3.412 10 30 AGEERN C#Cc1cccc(N[C@@H]2C[C@H](C)[C@@H]2C)c1 308999079 673936054 /nfs/dbraw/zinc/93/60/54/673936054.db2.gz QUOCANNWRHQMHI-COPLHBTASA-N 0 0 199.297 3.124 10 30 AGEERN C#Cc1cccc(N[C@@H]2C[C@H](C)[C@H]2C)c1 308999082 673936182 /nfs/dbraw/zinc/93/61/82/673936182.db2.gz QUOCANNWRHQMHI-MISXGVKJSA-N 0 0 199.297 3.124 10 30 AGEERN C#Cc1cccc(N[C@@H]2C[C@@H](C)[C@@H]2C)c1 308999083 673936135 /nfs/dbraw/zinc/93/61/35/673936135.db2.gz QUOCANNWRHQMHI-UHIISALHSA-N 0 0 199.297 3.124 10 30 AGEERN C#Cc1ccc(Cc2ccccc2)cc1 117534074 1169159133 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CC(C)(C)[C@@H]1CCC1=NOCC1CC1 814244179 673954743 /nfs/dbraw/zinc/95/47/43/673954743.db2.gz HKQNAIHZHXGKSL-SNVBAGLBSA-N 0 0 195.306 3.225 10 30 AGEERN C[C@@H]1CCCC[C@H]1C=NOCC1CC1 814244103 673954936 /nfs/dbraw/zinc/95/49/36/673954936.db2.gz DOXXPBOOIAMEDM-PWSUYJOCSA-N 0 0 195.306 3.225 10 30 AGEERN C=CCCSC/C(C)=C\Cl 307688326 673956704 /nfs/dbraw/zinc/95/67/04/673956704.db2.gz FFYXCVAQZXZNMZ-VURMDHGXSA-N 0 0 176.712 3.438 10 30 AGEERN C=C[C@H](C)Oc1ccc(F)cc1C 129321048 1169178545 /nfs/dbraw/zinc/17/85/45/1169178545.db2.gz GPFYNHOHQMKCDW-VIFPVBQESA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@@H](C)Oc1ccc(F)cc1C 129321235 1169179204 /nfs/dbraw/zinc/17/92/04/1169179204.db2.gz GPFYNHOHQMKCDW-SECBINFHSA-N 0 0 180.222 3.087 10 30 AGEERN CC(C)CS[C@@H](C#N)C1CCCC1 129594634 1169182811 /nfs/dbraw/zinc/18/28/11/1169182811.db2.gz VVIZFMAGAIRVKA-NSHDSACASA-N 0 0 197.347 3.458 10 30 AGEERN C=C(C)CCn1cnc(C(C)(C)C)c1 865376298 673962871 /nfs/dbraw/zinc/96/28/71/673962871.db2.gz ICMQUUAXLMXXTM-UHFFFAOYSA-N 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LGUYBZMAFODQCX-OYUORYAFSA-N 0 0 196.290 3.241 10 30 AGEERN C=CCC[C@@H](C)OC(=O)/C(=C\C)CC 789236083 674010176 /nfs/dbraw/zinc/01/01/76/674010176.db2.gz LGUYBZMAFODQCX-CHPNCVJKSA-N 0 0 196.290 3.241 10 30 AGEERN N#CCCCc1cc2ccccc2[nH]1 146743014 1169232515 /nfs/dbraw/zinc/23/25/15/1169232515.db2.gz ZXOVEKGZILEOEL-UHFFFAOYSA-N 0 0 184.242 3.014 10 30 AGEERN C=CC[C@H](C)Sc1ccccc1O 715801077 674023023 /nfs/dbraw/zinc/02/30/23/674023023.db2.gz VTNYPWRGIUFACN-VIFPVBQESA-N 0 0 194.299 3.449 10 30 AGEERN C=CC[C@@H](C)Sc1ccc(O)cc1 715795954 674023089 /nfs/dbraw/zinc/02/30/89/674023089.db2.gz FEWBDQSHWADUNW-SECBINFHSA-N 0 0 194.299 3.449 10 30 AGEERN C=CC[C@@H](C)Sc1ccccc1O 715801076 674023151 /nfs/dbraw/zinc/02/31/51/674023151.db2.gz VTNYPWRGIUFACN-SECBINFHSA-N 0 0 194.299 3.449 10 30 AGEERN C=CC[C@H](C)Sc1ccc(O)cc1 715795955 674023457 /nfs/dbraw/zinc/02/34/57/674023457.db2.gz FEWBDQSHWADUNW-VIFPVBQESA-N 0 0 194.299 3.449 10 30 AGEERN CCCCCCCn1ccnc1CC 111223802 674037598 /nfs/dbraw/zinc/03/75/98/674037598.db2.gz BGOVZWCRSDAOLF-UHFFFAOYSA-N 0 0 194.322 3.416 10 30 AGEERN CCC(CC)NN=C1CCCC12CC2 853308376 674037761 /nfs/dbraw/zinc/03/77/61/674037761.db2.gz HAKOCDWOIOBKQA-UHFFFAOYSA-N 0 0 194.322 3.085 10 30 AGEERN C#CCCCC(C)=NOC[C@H](C)CC 863114652 674041500 /nfs/dbraw/zinc/04/15/00/674041500.db2.gz PODPXOWKXZRDLY-LLVKDONJSA-N 0 0 195.306 3.229 10 30 AGEERN C#CCCCC(C)=NOC[C@@H](C)CC 863114653 674041529 /nfs/dbraw/zinc/04/15/29/674041529.db2.gz PODPXOWKXZRDLY-NSHDSACASA-N 0 0 195.306 3.229 10 30 AGEERN CC(C)CCCC=NOC1CCC1 863114767 674041570 /nfs/dbraw/zinc/04/15/70/674041570.db2.gz STVYMFLDASYJKA-UHFFFAOYSA-N 0 0 183.295 3.368 10 30 AGEERN CC1(C)CCC(OCCCC#N)CC1 163215323 1169268087 /nfs/dbraw/zinc/26/80/87/1169268087.db2.gz CHICYGDCIVVHQW-UHFFFAOYSA-N 0 0 195.306 3.276 10 30 AGEERN C=CCON=C(CCC)CCC 5645477 674052248 /nfs/dbraw/zinc/05/22/48/674052248.db2.gz CLEFZJIFQYBVPW-UHFFFAOYSA-N 0 0 169.268 3.145 10 30 AGEERN C=CCc1cc(F)ccc1Cl 164541326 1169272082 /nfs/dbraw/zinc/27/20/82/1169272082.db2.gz LNDIWSMJHMCKLO-UHFFFAOYSA-N 0 0 170.614 3.208 10 30 AGEERN C=C(C)CCCC(F)(F)F 166767430 1169278483 /nfs/dbraw/zinc/27/84/83/1169278483.db2.gz MCYRIEJBDNIFOU-UHFFFAOYSA-N 0 0 152.159 3.295 10 30 AGEERN CC(C)C(C)(C)CSCCC#N 718814584 674062945 /nfs/dbraw/zinc/06/29/45/674062945.db2.gz QUGDKIXSOZQRPG-UHFFFAOYSA-N 0 0 185.336 3.315 10 30 AGEERN CC(C)C(C)(C)CS[C@@H](C)C#N 718812712 674063103 /nfs/dbraw/zinc/06/31/03/674063103.db2.gz MGYDODRVNNGUJO-VIFPVBQESA-N 0 0 185.336 3.314 10 30 AGEERN C1CCCC(=NOCC2CC2)CC1 306371726 674072932 /nfs/dbraw/zinc/07/29/32/674072932.db2.gz HNRJLROGTCWDLN-UHFFFAOYSA-N 0 0 181.279 3.123 10 30 AGEERN C=C(C)CCC(=O)c1ccc(F)cc1 169113530 1169292808 /nfs/dbraw/zinc/29/28/08/1169292808.db2.gz RHTDKBHCYGMVJQ-UHFFFAOYSA-N 0 0 192.233 3.365 10 30 AGEERN CCON=C1CCC(C)(CC)CC1 306503820 674074069 /nfs/dbraw/zinc/07/40/69/674074069.db2.gz IDSQAHDQRHQFGJ-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN C=C(C)[C@H](C)OC(=O)[C@H](C)CCCC 800405262 674080655 /nfs/dbraw/zinc/08/06/55/674080655.db2.gz DXIDGMHUYSJMOM-MNOVXSKESA-N 0 0 198.306 3.321 10 30 AGEERN C=C(C)[C@H](C)OC(=O)[C@@H](C)CCCC 800405263 674080675 /nfs/dbraw/zinc/08/06/75/674080675.db2.gz DXIDGMHUYSJMOM-QWRGUYRKSA-N 0 0 198.306 3.321 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)[C@H](C)CCCC 800405261 674080789 /nfs/dbraw/zinc/08/07/89/674080789.db2.gz DXIDGMHUYSJMOM-GHMZBOCLSA-N 0 0 198.306 3.321 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)[C@@H](C)CCCC 800405264 674081107 /nfs/dbraw/zinc/08/11/07/674081107.db2.gz DXIDGMHUYSJMOM-WDEREUQCSA-N 0 0 198.306 3.321 10 30 AGEERN C#CCO[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 210020616 1169323598 /nfs/dbraw/zinc/32/35/98/1169323598.db2.gz KLMCWQPVBAKKBO-YNEHKIRRSA-N 0 0 194.318 3.097 10 30 AGEERN C=CCCCCCOC(=O)C(C)(C)C 218000481 1169338099 /nfs/dbraw/zinc/33/80/99/1169338099.db2.gz CRLQWSOOTHHHOM-UHFFFAOYSA-N 0 0 198.306 3.322 10 30 AGEERN CC[C@@H](C)c1ccc(OCC#N)cc1 217793318 1169338276 /nfs/dbraw/zinc/33/82/76/1169338276.db2.gz BBNGYDUFEVATCO-SNVBAGLBSA-N 0 0 189.258 3.102 10 30 AGEERN CC[C@H](C)c1ccc(OCC#N)cc1 217793400 1169339407 /nfs/dbraw/zinc/33/94/07/1169339407.db2.gz BBNGYDUFEVATCO-JTQLQIEISA-N 0 0 189.258 3.102 10 30 AGEERN C=C(C)Cc1ccc(C(C)=O)cc1 225067854 1169368737 /nfs/dbraw/zinc/36/87/37/1169368737.db2.gz ZXOGBWCADUUIOM-UHFFFAOYSA-N 0 0 174.243 3.008 10 30 AGEERN C=C[C@@H](C)Oc1cnc2ccccc2c1 230223128 1169394598 /nfs/dbraw/zinc/39/45/98/1169394598.db2.gz RRXNMXLHIREVDR-SNVBAGLBSA-N 0 0 199.253 3.188 10 30 AGEERN C=C[C@H](C)Oc1cnc2ccccc2c1 230223131 1169394894 /nfs/dbraw/zinc/39/48/94/1169394894.db2.gz RRXNMXLHIREVDR-JTQLQIEISA-N 0 0 199.253 3.188 10 30 AGEERN CCC[C@@H](C)Oc1cccc(C#N)c1 230444364 1169398677 /nfs/dbraw/zinc/39/86/77/1169398677.db2.gz MAADHWFPPZLMEP-SNVBAGLBSA-N 0 0 189.258 3.126 10 30 AGEERN CCC[C@H](C)Oc1ccccc1C#N 230444252 1169399614 /nfs/dbraw/zinc/39/96/14/1169399614.db2.gz PRRYKDOUQWQMGA-JTQLQIEISA-N 0 0 189.258 3.126 10 30 AGEERN CCC[C@@H](C)Oc1ccccc1C#N 230444239 1169400587 /nfs/dbraw/zinc/40/05/87/1169400587.db2.gz PRRYKDOUQWQMGA-SNVBAGLBSA-N 0 0 189.258 3.126 10 30 AGEERN CCC[C@H](C)Oc1cccc(C#N)c1 230444374 1169400742 /nfs/dbraw/zinc/40/07/42/1169400742.db2.gz MAADHWFPPZLMEP-JTQLQIEISA-N 0 0 189.258 3.126 10 30 AGEERN C=C(CC)COc1cc(F)ccc1C 230694234 1169401218 /nfs/dbraw/zinc/40/12/18/1169401218.db2.gz VKFMLVONFXOVBI-UHFFFAOYSA-N 0 0 194.249 3.479 10 30 AGEERN C=C[C@@H](C)Oc1cc(F)ccc1C 230692874 1169401550 /nfs/dbraw/zinc/40/15/50/1169401550.db2.gz BSVAUHVXODMKTL-SECBINFHSA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@H](C)Oc1cc(F)ccc1C 230692879 1169401881 /nfs/dbraw/zinc/40/18/81/1169401881.db2.gz BSVAUHVXODMKTL-VIFPVBQESA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@@H](C)Oc1cccc(C)c1F 232330869 1169405398 /nfs/dbraw/zinc/40/53/98/1169405398.db2.gz OHGWHKOWZHDYGW-SECBINFHSA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@H](C)Oc1cccc(C)c1F 232330871 1169405606 /nfs/dbraw/zinc/40/56/06/1169405606.db2.gz OHGWHKOWZHDYGW-VIFPVBQESA-N 0 0 180.222 3.087 10 30 AGEERN CCCC[C@@H](CCC)N[C@@H](C#N)CC 231971756 1169405642 /nfs/dbraw/zinc/40/56/42/1169405642.db2.gz DPCKEUKYYLEBLJ-VXGBXAGGSA-N 0 0 196.338 3.237 10 30 AGEERN CCCC[C@@H](CCC)N[C@H](C#N)CC 231971762 1169406255 /nfs/dbraw/zinc/40/62/55/1169406255.db2.gz DPCKEUKYYLEBLJ-NWDGAFQWSA-N 0 0 196.338 3.237 10 30 AGEERN CCCC[C@H](CCC)N[C@@H](C#N)CC 231971760 1169406615 /nfs/dbraw/zinc/40/66/15/1169406615.db2.gz DPCKEUKYYLEBLJ-NEPJUHHUSA-N 0 0 196.338 3.237 10 30 AGEERN CCCC[C@H](CCC)N[C@H](C#N)CC 231971765 1169406681 /nfs/dbraw/zinc/40/66/81/1169406681.db2.gz DPCKEUKYYLEBLJ-RYUDHWBXSA-N 0 0 196.338 3.237 10 30 AGEERN CCCCNc1cccc(C)c1C#N 232969954 1169408730 /nfs/dbraw/zinc/40/87/30/1169408730.db2.gz IJYGGPVAJIYLII-UHFFFAOYSA-N 0 0 188.274 3.079 10 30 AGEERN C=C[C@@H](C)Oc1cccc(C)c1C 235241105 1169416434 /nfs/dbraw/zinc/41/64/34/1169416434.db2.gz BIJIFZCOBNFOBA-SNVBAGLBSA-N 0 0 176.259 3.257 10 30 AGEERN C#Cc1cccc(-c2ccsc2)c1 238008759 1169417865 /nfs/dbraw/zinc/41/78/65/1169417865.db2.gz GSBPTJOHJMRPQY-UHFFFAOYSA-N 0 0 184.263 3.396 10 30 AGEERN C#Cc1ccc(NC2CCCCC2)cc1 238006865 1169417889 /nfs/dbraw/zinc/41/78/89/1169417889.db2.gz AHYLQFFAZUNEND-UHFFFAOYSA-N 0 0 199.297 3.413 10 30 AGEERN C=C(C)c1cc2ccccc2cn1 238160861 1169419000 /nfs/dbraw/zinc/41/90/00/1169419000.db2.gz UTJGRWJUGQCGQY-UHFFFAOYSA-N 0 0 169.227 3.268 10 30 AGEERN C[C@@H]1CC[C@H](OCCCC#N)C[C@H]1C 251865141 1169429903 /nfs/dbraw/zinc/42/99/03/1169429903.db2.gz QDJMCYVSAQDPHK-UTUOFQBUSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@H]1C[C@@H](C)C[C@H](OCCCC#N)C1 252090953 1169430222 /nfs/dbraw/zinc/43/02/22/1169430222.db2.gz HCVATDGRSPYXOF-GDNZZTSVSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@@H]1CC[C@@H](OCCCC#N)C[C@H]1C 251865138 1169432159 /nfs/dbraw/zinc/43/21/59/1169432159.db2.gz QDJMCYVSAQDPHK-IJLUTSLNSA-N 0 0 195.306 3.131 10 30 AGEERN N#CCCc1ccc(C2CCC2)cc1 259815819 1169443512 /nfs/dbraw/zinc/44/35/12/1169443512.db2.gz AHQNOUCYEGCHHP-UHFFFAOYSA-N 0 0 185.270 3.410 10 30 AGEERN CSc1ccc(F)cc1CCC#N 260036372 1169446209 /nfs/dbraw/zinc/44/62/09/1169446209.db2.gz KROMQAKMNZSEGX-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN N#CCCCc1ccc(C(F)F)cc1 259971016 1169444703 /nfs/dbraw/zinc/44/47/03/1169444703.db2.gz BYOXNCUQQWLLOY-UHFFFAOYSA-N 0 0 195.212 3.470 10 30 AGEERN Cn1ccc2cc(CCCC#N)ccc21 260031178 1169444920 /nfs/dbraw/zinc/44/49/20/1169444920.db2.gz GYSAYXUVBVSLEC-UHFFFAOYSA-N 0 0 198.269 3.025 10 30 AGEERN CSc1cc(C)ccc1CCC#N 259959107 1169444946 /nfs/dbraw/zinc/44/49/46/1169444946.db2.gz AWRBOHVXZBKRLB-UHFFFAOYSA-N 0 0 191.299 3.173 10 30 AGEERN N#CCc1ccc(C2=CCCC2)cc1 260035798 1169445005 /nfs/dbraw/zinc/44/50/05/1169445005.db2.gz CZUNTOABJUHJBW-UHFFFAOYSA-N 0 0 183.254 3.320 10 30 AGEERN N#CCCCc1ccc2occc2c1 259953007 1169445085 /nfs/dbraw/zinc/44/50/85/1169445085.db2.gz ALENSGWHUHNKMB-UHFFFAOYSA-N 0 0 185.226 3.279 10 30 AGEERN CSc1ccc(CCC#N)c(C)c1 259994915 1169445340 /nfs/dbraw/zinc/44/53/40/1169445340.db2.gz DOBOKJRPYUJXLW-UHFFFAOYSA-N 0 0 191.299 3.173 10 30 AGEERN N#CCCCc1cccc2ccncc12 260045102 1169445543 /nfs/dbraw/zinc/44/55/43/1169445543.db2.gz HVVTVFODTCUFJO-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN Cc1c(F)cc(CCCC#N)cc1F 260008457 1169445653 /nfs/dbraw/zinc/44/56/53/1169445653.db2.gz FMPMCCIIAHNMRJ-UHFFFAOYSA-N 0 0 195.212 3.120 10 30 AGEERN N#CC1(c2ccc(C3CC3)cc2)CC1 260130199 1169445667 /nfs/dbraw/zinc/44/56/67/1169445667.db2.gz QASGLXQFNJJISI-UHFFFAOYSA-N 0 0 183.254 3.119 10 30 AGEERN Cc1c(F)ccc(CCCC#N)c1F 259995024 1169445674 /nfs/dbraw/zinc/44/56/74/1169445674.db2.gz DOLJNWLVHQAFFI-UHFFFAOYSA-N 0 0 195.212 3.120 10 30 AGEERN Cc1cc2cc(CCCC#N)ccc2[nH]1 260004931 1169445830 /nfs/dbraw/zinc/44/58/30/1169445830.db2.gz XQIJFCJUWAJJMV-UHFFFAOYSA-N 0 0 198.269 3.323 10 30 AGEERN Cn1ccc2ccc(CCCC#N)cc21 259992630 1169445954 /nfs/dbraw/zinc/44/59/54/1169445954.db2.gz DJOIPJLLHDOBJO-UHFFFAOYSA-N 0 0 198.269 3.025 10 30 AGEERN N#CCCc1ccc(C2CC2)cc1 260133952 1169446115 /nfs/dbraw/zinc/44/61/15/1169446115.db2.gz QBFUFXHVXBAVJK-UHFFFAOYSA-N 0 0 171.243 3.020 10 30 AGEERN N#CCCc1ccc(C(F)F)cc1 260039496 1169446153 /nfs/dbraw/zinc/44/61/53/1169446153.db2.gz LBEHYJUEAOGDAH-UHFFFAOYSA-N 0 0 181.185 3.080 10 30 AGEERN CSc1cccc(CCCC#N)c1 259987078 1169446361 /nfs/dbraw/zinc/44/63/61/1169446361.db2.gz DAFRLXWAUVEOSW-UHFFFAOYSA-N 0 0 191.299 3.255 10 30 AGEERN N#CCCc1cc2c(F)cccc2o1 259964674 1169446905 /nfs/dbraw/zinc/44/69/05/1169446905.db2.gz IAJMGGSSAWVYIO-UHFFFAOYSA-N 0 0 189.189 3.028 10 30 AGEERN N#CCCCc1ccc2cnccc2c1 259959317 1169446919 /nfs/dbraw/zinc/44/69/19/1169446919.db2.gz BAIZBQWDEADLCK-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN C=C(C)c1cccc(CCC#N)c1 260214899 1169447435 /nfs/dbraw/zinc/44/74/35/1169447435.db2.gz SFXJGQCITBPAPH-UHFFFAOYSA-N 0 0 171.243 3.176 10 30 AGEERN CSc1ccccc1CCCC#N 260142157 1169447487 /nfs/dbraw/zinc/44/74/87/1169447487.db2.gz MXLABRQCETZMRT-UHFFFAOYSA-N 0 0 191.299 3.255 10 30 AGEERN N#CC1CCC(OC2CCCC2)CC1 260497910 1169447694 /nfs/dbraw/zinc/44/76/94/1169447694.db2.gz SWAKSRXZSBZRGV-UHFFFAOYSA-N 0 0 193.290 3.028 10 30 AGEERN N#CCc1cccc(C2=CCCC2)c1 260206132 1169447702 /nfs/dbraw/zinc/44/77/02/1169447702.db2.gz NPZAYVQRKMVVQU-UHFFFAOYSA-N 0 0 183.254 3.320 10 30 AGEERN N#CCCCc1cccc2cnccc12 260313019 1169447916 /nfs/dbraw/zinc/44/79/16/1169447916.db2.gz XWNUJNWEIAOFPG-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN N#CCCCc1ccc2ccncc2c1 260289113 1169448079 /nfs/dbraw/zinc/44/80/79/1169448079.db2.gz WKRJJGBEFODREZ-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN N#CCCCc1ccc2cccnc2c1 260334879 1169448229 /nfs/dbraw/zinc/44/82/29/1169448229.db2.gz ZFVADSAUXRWHNC-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN CSc1cc(CCC#N)ccc1F 260236649 1169448253 /nfs/dbraw/zinc/44/82/53/1169448253.db2.gz SPDNHASHQWBQHJ-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN CC(C)c1cccc(CCC#N)c1 260491967 1169448301 /nfs/dbraw/zinc/44/83/01/1169448301.db2.gz PODDYUXIORLEPH-UHFFFAOYSA-N 0 0 173.259 3.266 10 30 AGEERN CCc1cccc(CCCC#N)c1 260301958 1169448659 /nfs/dbraw/zinc/44/86/59/1169448659.db2.gz XFPHZUOOCNJAHK-UHFFFAOYSA-N 0 0 173.259 3.095 10 30 AGEERN CC(C)Cc1ccc(Cl)c(C#N)c1 260306136 1169448769 /nfs/dbraw/zinc/44/87/69/1169448769.db2.gz TTZCFTDQACVHBT-UHFFFAOYSA-N 0 0 193.677 3.410 10 30 AGEERN N#CC1(COC2CCCCCC2)CC1 260200288 1169448811 /nfs/dbraw/zinc/44/88/11/1169448811.db2.gz XIQLEZSBIGELIY-UHFFFAOYSA-N 0 0 193.290 3.030 10 30 AGEERN Cc1ccc(CCCC#N)c(F)c1F 260193032 1169448990 /nfs/dbraw/zinc/44/89/90/1169448990.db2.gz QAPOTECWNBWJRK-UHFFFAOYSA-N 0 0 195.212 3.120 10 30 AGEERN Cc1cc(F)c(CCCC#N)cc1F 260256789 1169449091 /nfs/dbraw/zinc/44/90/91/1169449091.db2.gz UMTCSEQAPKSIPJ-UHFFFAOYSA-N 0 0 195.212 3.120 10 30 AGEERN N#Cc1cc(CC2CC2)ccc1Cl 260371136 1169449099 /nfs/dbraw/zinc/44/90/99/1169449099.db2.gz XRYXXUXFTOBFGZ-UHFFFAOYSA-N 0 0 191.661 3.164 10 30 AGEERN N#CCCc1cccc(C(F)F)c1 260204090 1169449107 /nfs/dbraw/zinc/44/91/07/1169449107.db2.gz VSIDAJHWYIYNAR-UHFFFAOYSA-N 0 0 181.185 3.080 10 30 AGEERN N#CCCCc1ccc(C2CC2)cc1 260159766 1169449256 /nfs/dbraw/zinc/44/92/56/1169449256.db2.gz NZWKUCOGDDQXNL-UHFFFAOYSA-N 0 0 185.270 3.410 10 30 AGEERN N#CCCc1cccc(C2CCC2)c1 260213500 1169449274 /nfs/dbraw/zinc/44/92/74/1169449274.db2.gz HIWYACJCMDVAQZ-UHFFFAOYSA-N 0 0 185.270 3.410 10 30 AGEERN N#CCCCc1ccc2cc[nH]c2c1 260195639 1169449348 /nfs/dbraw/zinc/44/93/48/1169449348.db2.gz QCTHGRMBXMRADF-UHFFFAOYSA-N 0 0 184.242 3.014 10 30 AGEERN CSc1ccc(F)c(CCC#N)c1 260277099 1169449463 /nfs/dbraw/zinc/44/94/63/1169449463.db2.gz MAARKQYZTKMTFD-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN N#CCCCc1cccc(C(F)F)c1 260189785 1169449584 /nfs/dbraw/zinc/44/95/84/1169449584.db2.gz PQZNACDEYZOBKY-UHFFFAOYSA-N 0 0 195.212 3.470 10 30 AGEERN Cc1ccc(CC(C)(C)C)cc1C#N 260146776 1169449742 /nfs/dbraw/zinc/44/97/42/1169449742.db2.gz JXEXFQVLKAYHRF-UHFFFAOYSA-N 0 0 187.286 3.455 10 30 AGEERN N#CCc1ccccc1C1=CCCC1 260352664 1169449756 /nfs/dbraw/zinc/44/97/56/1169449756.db2.gz WPJLBBSOWRULDI-UHFFFAOYSA-N 0 0 183.254 3.320 10 30 AGEERN CSc1cccc(F)c1CCC#N 260181538 1169449821 /nfs/dbraw/zinc/44/98/21/1169449821.db2.gz QQZNEVVXJZVXAR-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN Cn1ccc2c(CCCC#N)cccc21 260668153 1169450747 /nfs/dbraw/zinc/45/07/47/1169450747.db2.gz HUVOGRDIDTZCPN-UHFFFAOYSA-N 0 0 198.269 3.025 10 30 AGEERN CC(C)(C)C1CCC(OCC#N)CC1 261100161 1169453716 /nfs/dbraw/zinc/45/37/16/1169453716.db2.gz YBJRGYKVHQFMCA-UHFFFAOYSA-N 0 0 195.306 3.131 10 30 AGEERN N#CCCc1cc2cc(F)ccc2o1 261281302 1169456563 /nfs/dbraw/zinc/45/65/63/1169456563.db2.gz OWCSJZUBHNZTSC-UHFFFAOYSA-N 0 0 189.189 3.028 10 30 AGEERN N#Cc1cccc(C2=CCCC2)c1 261306701 1169456988 /nfs/dbraw/zinc/45/69/88/1169456988.db2.gz UVFPBHGVRPWTRA-UHFFFAOYSA-N 0 0 169.227 3.126 10 30 AGEERN N#Cc1ccccc1CC1CCCC1 261306805 1169457417 /nfs/dbraw/zinc/45/74/17/1169457417.db2.gz UWFBRXPLDLWHSW-UHFFFAOYSA-N 0 0 185.270 3.291 10 30 AGEERN N#CCCCc1cccc2ccoc12 261202555 1169457425 /nfs/dbraw/zinc/45/74/25/1169457425.db2.gz CLTLSGVUGARITD-UHFFFAOYSA-N 0 0 185.226 3.279 10 30 AGEERN Cc1ccc(CC(C)C)cc1C#N 261323086 1169457483 /nfs/dbraw/zinc/45/74/83/1169457483.db2.gz LPDKQQTZSIVRQX-UHFFFAOYSA-N 0 0 173.259 3.065 10 30 AGEERN CCCc1ccc(Cl)c(C#N)c1 261327940 1169457603 /nfs/dbraw/zinc/45/76/03/1169457603.db2.gz RUTPQZCYJVUQER-UHFFFAOYSA-N 0 0 179.650 3.164 10 30 AGEERN N#CCCCc1cccc2cccnc12 261206642 1169457801 /nfs/dbraw/zinc/45/78/01/1169457801.db2.gz FLHJQOBKGXZONC-UHFFFAOYSA-N 0 0 196.253 3.081 10 30 AGEERN N#Cc1ccc(CC2CCCC2)cc1 261302815 1169457860 /nfs/dbraw/zinc/45/78/60/1169457860.db2.gz ROTGKZKBAMCISO-UHFFFAOYSA-N 0 0 185.270 3.291 10 30 AGEERN CSc1cc(F)cc(CCC#N)c1 306599094 1169484561 /nfs/dbraw/zinc/48/45/61/1169484561.db2.gz HCDLRJAVTSNUDU-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN CCc1cccc(C)c1CCC#N 306874896 1169490904 /nfs/dbraw/zinc/49/09/04/1169490904.db2.gz FEPIABAHKCREBU-UHFFFAOYSA-N 0 0 173.259 3.014 10 30 AGEERN CSc1cccc(CCC#N)c1F 307075572 1169501304 /nfs/dbraw/zinc/50/13/04/1169501304.db2.gz KPQBYRRCDDIQBP-UHFFFAOYSA-N 0 0 195.262 3.004 10 30 AGEERN C[C@H]1CC(=O)C=C(CC2CCCC2)C1 307224914 1169510543 /nfs/dbraw/zinc/51/05/43/1169510543.db2.gz CEOVXXRYPKUEIQ-SNVBAGLBSA-N 0 0 192.302 3.492 10 30 AGEERN C[C@@H]1CC(=O)C=C(CC2CCCC2)C1 307224913 1169512141 /nfs/dbraw/zinc/51/21/41/1169512141.db2.gz CEOVXXRYPKUEIQ-JTQLQIEISA-N 0 0 192.302 3.492 10 30 AGEERN CC(C)CON=C1CC[C@@H]1C(C)C 378856258 1169563601 /nfs/dbraw/zinc/56/36/01/1169563601.db2.gz KNPXJJVRYVWSCK-SNVBAGLBSA-N 0 0 183.295 3.081 10 30 AGEERN CC(C)CON=C1CC[C@H]1C(C)C 378856257 1169563616 /nfs/dbraw/zinc/56/36/16/1169563616.db2.gz KNPXJJVRYVWSCK-JTQLQIEISA-N 0 0 183.295 3.081 10 30 AGEERN C=CCCC(C)=NOC(C)(C)C 379321899 1169570096 /nfs/dbraw/zinc/57/00/96/1169570096.db2.gz GIJUPGZSJXRJPO-UHFFFAOYSA-N 0 0 169.268 3.144 10 30 AGEERN C=C(C)c1cc(OC)c2ccccc2n1 382769113 1169604985 /nfs/dbraw/zinc/60/49/85/1169604985.db2.gz DMGICAOSJIKPBL-UHFFFAOYSA-N 0 0 199.253 3.277 10 30 AGEERN CC(C)[C@H](C)OCCCCCC#N 385863410 1169609682 /nfs/dbraw/zinc/60/96/82/1169609682.db2.gz SMXGQZGSOHCGAY-NSHDSACASA-N 0 0 183.295 3.131 10 30 AGEERN N#CCCCCCOC1CCCC1 385802352 1169610696 /nfs/dbraw/zinc/61/06/96/1169610696.db2.gz GTSODDNHALSFGQ-UHFFFAOYSA-N 0 0 181.279 3.030 10 30 AGEERN N#CCCCCCOC1CCCCC1 385875357 1169610874 /nfs/dbraw/zinc/61/08/74/1169610874.db2.gz VUSMLKAMQOYMDR-UHFFFAOYSA-N 0 0 195.306 3.420 10 30 AGEERN C=CCc1cccc(OC2CCC2)c1 384986364 1169611156 /nfs/dbraw/zinc/61/11/56/1169611156.db2.gz SBEHIXAWSBFNJB-UHFFFAOYSA-N 0 0 188.270 3.346 10 30 AGEERN CC(C)[C@@H](C)OCCCCCC#N 385863406 1169611373 /nfs/dbraw/zinc/61/13/73/1169611373.db2.gz SMXGQZGSOHCGAY-LLVKDONJSA-N 0 0 183.295 3.131 10 30 AGEERN CCC[C@H](C)OCCCCCC#N 385870837 1169611462 /nfs/dbraw/zinc/61/14/62/1169611462.db2.gz UVHKJJXCBHOHLI-NSHDSACASA-N 0 0 183.295 3.276 10 30 AGEERN CCC[C@@H](C)OCCCCCC#N 385870836 1169612267 /nfs/dbraw/zinc/61/22/67/1169612267.db2.gz UVHKJJXCBHOHLI-LLVKDONJSA-N 0 0 183.295 3.276 10 30 AGEERN C=CCc1ccc(OC2CCC2)cc1 395449882 1169653102 /nfs/dbraw/zinc/65/31/02/1169653102.db2.gz NUJGSGNGYAMVBO-UHFFFAOYSA-N 0 0 188.270 3.346 10 30 AGEERN C=C(C)Cc1cc(C)ccc1F 606249816 1169690596 /nfs/dbraw/zinc/69/05/96/1169690596.db2.gz YSUWKAJLZWTKHO-UHFFFAOYSA-N 0 0 164.223 3.253 10 30 AGEERN C=C(C)Cc1cccc(F)c1F 606250694 1169690797 /nfs/dbraw/zinc/69/07/97/1169690797.db2.gz ZDGLLSPHSRMOIP-UHFFFAOYSA-N 0 0 168.186 3.083 10 30 AGEERN C=C(C)Cc1ccc2c(c1)CCCO2 606261419 1169692262 /nfs/dbraw/zinc/69/22/62/1169692262.db2.gz UAUYAFFHNUHIPV-UHFFFAOYSA-N 0 0 188.270 3.130 10 30 AGEERN C=C(C)c1cc2cc(OC)ccc2cn1 705892689 1169711227 /nfs/dbraw/zinc/71/12/27/1169711227.db2.gz VWKGIQNNEIQGKW-UHFFFAOYSA-N 0 0 199.253 3.277 10 30 AGEERN C=CC[C@@H](C=C)Oc1ccc(C#N)cc1 706105871 1169711261 /nfs/dbraw/zinc/71/12/61/1169711261.db2.gz JYQILDVGZVYIFV-GFCCVEGCSA-N 0 0 199.253 3.068 10 30 AGEERN C=CC[C@H](C=C)Oc1ccc(C#N)cc1 706105872 1169711324 /nfs/dbraw/zinc/71/13/24/1169711324.db2.gz JYQILDVGZVYIFV-LBPRGKRZSA-N 0 0 199.253 3.068 10 30 AGEERN C=CC[C@H](C=C)Oc1ccccc1C#N 706106369 1169711443 /nfs/dbraw/zinc/71/14/43/1169711443.db2.gz PDGIOULTIWGANO-LBPRGKRZSA-N 0 0 199.253 3.068 10 30 AGEERN C=CC[C@H](C=C)OCCCCCC#N 706000431 1169712184 /nfs/dbraw/zinc/71/21/84/1169712184.db2.gz UGZVUCKSFFVWAI-LBPRGKRZSA-N 0 0 193.290 3.218 10 30 AGEERN C=CC[C@H](C=C)Oc1cccc(C#N)c1 706105926 1169712353 /nfs/dbraw/zinc/71/23/53/1169712353.db2.gz LASKBSRITWKYCJ-LBPRGKRZSA-N 0 0 199.253 3.068 10 30 AGEERN C=C(C)c1ccc2[nH]ccc2c1 705916382 1169712416 /nfs/dbraw/zinc/71/24/16/1169712416.db2.gz QTWOPJZCEPGBEB-UHFFFAOYSA-N 0 0 157.216 3.201 10 30 AGEERN C=CC[C@@H](C=C)Oc1ccccc1C#N 706106368 1169712473 /nfs/dbraw/zinc/71/24/73/1169712473.db2.gz PDGIOULTIWGANO-GFCCVEGCSA-N 0 0 199.253 3.068 10 30 AGEERN C=CC[C@@H](C=C)Oc1cccc(C#N)c1 706105925 1169712530 /nfs/dbraw/zinc/71/25/30/1169712530.db2.gz LASKBSRITWKYCJ-GFCCVEGCSA-N 0 0 199.253 3.068 10 30 AGEERN C=CC[C@@H](C=C)OCCCCCC#N 706000429 1169712619 /nfs/dbraw/zinc/71/26/19/1169712619.db2.gz UGZVUCKSFFVWAI-GFCCVEGCSA-N 0 0 193.290 3.218 10 30 AGEERN C=C(C)c1cccc2cc[nH]c12 706663345 1169715790 /nfs/dbraw/zinc/71/57/90/1169715790.db2.gz WTNIXWFFMSSDKF-UHFFFAOYSA-N 0 0 157.216 3.201 10 30 AGEERN N#Cc1ccc(CC2CC2)c(Cl)c1 709932323 1169727160 /nfs/dbraw/zinc/72/71/60/1169727160.db2.gz VRSUSEVKLTXADZ-UHFFFAOYSA-N 0 0 191.661 3.164 10 30 AGEERN CCc1cc(CC2CC2)ccc1C#N 709921472 1169727279 /nfs/dbraw/zinc/72/72/79/1169727279.db2.gz CJGWWPIJTXBNBC-UHFFFAOYSA-N 0 0 185.270 3.073 10 30 AGEERN C=C(C)Cc1c(F)ccc(F)c1OC 711283512 1169729606 /nfs/dbraw/zinc/72/96/06/1169729606.db2.gz WETZYIPMZNIHMT-UHFFFAOYSA-N 0 0 198.212 3.092 10 30 AGEERN C=C(C)Cc1cccc(OC2CC2)c1 711252164 1169731594 /nfs/dbraw/zinc/73/15/94/1169731594.db2.gz GPIWJVGLYPGDPT-UHFFFAOYSA-N 0 0 188.270 3.346 10 30 AGEERN C=C(C)Cc1cc(Cl)cc(OC)c1 711246520 1169731653 /nfs/dbraw/zinc/73/16/53/1169731653.db2.gz PHHMNIJCLPJMJG-UHFFFAOYSA-N 0 0 196.677 3.467 10 30 AGEERN C[C@H]1CC(=O)C=C(CC(C)(C)C)C1 713368926 1169732906 /nfs/dbraw/zinc/73/29/06/1169732906.db2.gz OIKLOTOEGPLQDP-SECBINFHSA-N 0 0 180.291 3.348 10 30 AGEERN C[C@@H]1CC(=O)C=C(CC(C)(C)C)C1 713368927 1169735403 /nfs/dbraw/zinc/73/54/03/1169735403.db2.gz OIKLOTOEGPLQDP-VIFPVBQESA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@@H](C)Oc1ccccc1F 715722481 1169739769 /nfs/dbraw/zinc/73/97/69/1169739769.db2.gz CHVHVIDVQNJOEO-SECBINFHSA-N 0 0 180.222 3.169 10 30 AGEERN C=CC[C@@H](C)Oc1ccc(F)cc1C 715727854 1169739539 /nfs/dbraw/zinc/73/95/39/1169739539.db2.gz XTDIUFJEKMTWBP-SNVBAGLBSA-N 0 0 194.249 3.478 10 30 AGEERN C=CC[C@@H](C)Oc1cccc(C)c1 715722266 1169739953 /nfs/dbraw/zinc/73/99/53/1169739953.db2.gz BSOAASQHURQFPC-LLVKDONJSA-N 0 0 176.259 3.338 10 30 AGEERN C=CC[C@@H](C)Oc1cccc(O)c1C 715801104 1169740000 /nfs/dbraw/zinc/74/00/00/1169740000.db2.gz WNQUEVBXZQPDKO-SECBINFHSA-N 0 0 192.258 3.044 10 30 AGEERN C=CC[C@@H](C)Oc1cc(C)ccc1F 715724412 1169740223 /nfs/dbraw/zinc/74/02/23/1169740223.db2.gz JDAQNIDPTFXXBF-SNVBAGLBSA-N 0 0 194.249 3.478 10 30 AGEERN C=CC[C@@H](C)Oc1cccc(F)c1 715725471 1169740354 /nfs/dbraw/zinc/74/03/54/1169740354.db2.gz NLIAHKPISUKDOS-SECBINFHSA-N 0 0 180.222 3.169 10 30 AGEERN C=CC[C@@H](C)Oc1ccc(F)c(C)c1 715727037 1169740439 /nfs/dbraw/zinc/74/04/39/1169740439.db2.gz UKRSMKRFTVWERX-SNVBAGLBSA-N 0 0 194.249 3.478 10 30 AGEERN C=CC[C@@H](C)Oc1cccc(C)c1F 715726229 1169740539 /nfs/dbraw/zinc/74/05/39/1169740539.db2.gz QSFNJFSYWJYPGF-SNVBAGLBSA-N 0 0 194.249 3.478 10 30 AGEERN C=CC[C@@H](C)Oc1cccnc1Cl 715761882 1169740546 /nfs/dbraw/zinc/74/05/46/1169740546.db2.gz YHISXVCODINGPQ-MRVPVSSYSA-N 0 0 197.665 3.078 10 30 AGEERN C=CC[C@@H](C)Oc1ccc(F)cc1F 715727972 1169741053 /nfs/dbraw/zinc/74/10/53/1169741053.db2.gz ZINQUSGRAWUYER-MRVPVSSYSA-N 0 0 198.212 3.308 10 30 AGEERN C=CC[C@@H](C)Oc1cc(F)ccc1F 715727866 1169741085 /nfs/dbraw/zinc/74/10/85/1169741085.db2.gz XXZKYPZFVGFULL-MRVPVSSYSA-N 0 0 198.212 3.308 10 30 AGEERN C=CC[C@@H](C)Oc1ccc(C)cc1 715727794 1169741168 /nfs/dbraw/zinc/74/11/68/1169741168.db2.gz XHLSHBOOOWKKSH-LLVKDONJSA-N 0 0 176.259 3.338 10 30 AGEERN C=CC[C@@H](C)Oc1ccccc1C 715722676 1169741148 /nfs/dbraw/zinc/74/11/48/1169741148.db2.gz DCASINIZYCYDMD-LLVKDONJSA-N 0 0 176.259 3.338 10 30 AGEERN C=CC[C@@H](C)Oc1cc(C)cc(O)c1 715801147 1169741159 /nfs/dbraw/zinc/74/11/59/1169741159.db2.gz WWPMEYTWSDBDPB-SNVBAGLBSA-N 0 0 192.258 3.044 10 30 AGEERN C=CC[C@@H](C)Oc1ccc(F)cc1 715727872 1169741219 /nfs/dbraw/zinc/74/12/19/1169741219.db2.gz YERYFRISVBYEOO-SECBINFHSA-N 0 0 180.222 3.169 10 30 AGEERN C=CC[C@@H](C)Oc1cc(F)ccc1C 715725360 1169741319 /nfs/dbraw/zinc/74/13/19/1169741319.db2.gz NHKPXMRJSKXOQM-SNVBAGLBSA-N 0 0 194.249 3.478 10 30 AGEERN C[C@@H](OCCCCCC#N)C1CCC1 719690338 1169753166 /nfs/dbraw/zinc/75/31/66/1169753166.db2.gz AKXGZLDJTXKYQU-LLVKDONJSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@H](OCCCCCC#N)C1CCC1 719690343 1169755841 /nfs/dbraw/zinc/75/58/41/1169755841.db2.gz AKXGZLDJTXKYQU-NSHDSACASA-N 0 0 195.306 3.276 10 30 AGEERN N#CCCCOC1CCCCCCC1 721060998 1169756428 /nfs/dbraw/zinc/75/64/28/1169756428.db2.gz LAUJPTMGYQALDN-UHFFFAOYSA-N 0 0 195.306 3.420 10 30 AGEERN N#CCCOC1CCCCCCC1 721060316 1169757599 /nfs/dbraw/zinc/75/75/99/1169757599.db2.gz HDAYSEOGOCCCMK-UHFFFAOYSA-N 0 0 181.279 3.030 10 30 AGEERN C[C@@H]1CC[C@H](OCCCCCC#N)C1 721559925 1169760447 /nfs/dbraw/zinc/76/04/47/1169760447.db2.gz PZCZDQHYRRLSMA-NEPJUHHUSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@H]1CC[C@@H](OCCCCCC#N)C1 721559926 1169762113 /nfs/dbraw/zinc/76/21/13/1169762113.db2.gz PZCZDQHYRRLSMA-NWDGAFQWSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@H]1CC[C@H](OCCCCCC#N)C1 721559928 1169762229 /nfs/dbraw/zinc/76/22/29/1169762229.db2.gz PZCZDQHYRRLSMA-RYUDHWBXSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@@H]1CC[C@@H](OCCCCCC#N)C1 721559929 1169762459 /nfs/dbraw/zinc/76/24/59/1169762459.db2.gz PZCZDQHYRRLSMA-VXGBXAGGSA-N 0 0 195.306 3.276 10 30 AGEERN CCC(CC)OCCCCCC#N 721636922 1169766807 /nfs/dbraw/zinc/76/68/07/1169766807.db2.gz RDPOUMQTVUKXGF-UHFFFAOYSA-N 0 0 183.295 3.276 10 30 AGEERN C#C[C@H](CC)Oc1cccc(Cl)c1 725329893 1169771557 /nfs/dbraw/zinc/77/15/57/1169771557.db2.gz YACQPYDRIXZXAV-SNVBAGLBSA-N 0 0 194.661 3.131 10 30 AGEERN C#C[C@@H](CC)Oc1ccccc1Cl 725329512 1169774133 /nfs/dbraw/zinc/77/41/33/1169774133.db2.gz MNTHSCJGDGZZPA-VIFPVBQESA-N 0 0 194.661 3.131 10 30 AGEERN C#C[C@H](CC)Oc1ccccc1Cl 725329511 1169774409 /nfs/dbraw/zinc/77/44/09/1169774409.db2.gz MNTHSCJGDGZZPA-SECBINFHSA-N 0 0 194.661 3.131 10 30 AGEERN C#C[C@@H](CC)Oc1cccc(Cl)c1 725329892 1169775053 /nfs/dbraw/zinc/77/50/53/1169775053.db2.gz YACQPYDRIXZXAV-JTQLQIEISA-N 0 0 194.661 3.131 10 30 AGEERN C#C[C@@H](CC)Oc1ccc(Cl)cc1 725329564 1169775373 /nfs/dbraw/zinc/77/53/73/1169775373.db2.gz NVOGBMVMBJGLCB-JTQLQIEISA-N 0 0 194.661 3.131 10 30 AGEERN C=C(C)CON=C1C[C@H]2CCC[C@@H]2C1 905485667 1169782779 /nfs/dbraw/zinc/78/27/79/1169782779.db2.gz XCDDEPLPTBDOKX-GHMZBOCLSA-N 0 0 193.290 3.145 10 30 AGEERN C=C(C)CON=C1C[C@@H]2CCC[C@H]2C1 905485669 1169782834 /nfs/dbraw/zinc/78/28/34/1169782834.db2.gz XCDDEPLPTBDOKX-QWRGUYRKSA-N 0 0 193.290 3.145 10 30 AGEERN C1CC(ON=C2C[C@@H]3CCC[C@H]3C2)C1 905469664 1169782849 /nfs/dbraw/zinc/78/28/49/1169782849.db2.gz IWUXJEFYRXWIQN-UWVGGRQHSA-N 0 0 193.290 3.122 10 30 AGEERN C=C(C)CON=C1C[C@@H]2CCC[C@@H]2C1 905485668 1169782890 /nfs/dbraw/zinc/78/28/90/1169782890.db2.gz XCDDEPLPTBDOKX-PHIMTYICSA-N 0 0 193.290 3.145 10 30 AGEERN C1CC(ON=C2C[C@@H]3CCC[C@@H]3C2)C1 905469659 1169782963 /nfs/dbraw/zinc/78/29/63/1169782963.db2.gz IWUXJEFYRXWIQN-AOOOYVTPSA-N 0 0 193.290 3.122 10 30 AGEERN C1CC(ON=C2C[C@H]3CCC[C@@H]3C2)C1 905469662 1169782940 /nfs/dbraw/zinc/78/29/40/1169782940.db2.gz IWUXJEFYRXWIQN-NXEZZACHSA-N 0 0 193.290 3.122 10 30 AGEERN C=C(C)CSc1ccoc1C 199990445 566277426 /nfs/dbraw/zinc/27/74/26/566277426.db2.gz BZWOVXZALNFRPP-UHFFFAOYSA-N 0 0 168.261 3.256 10 30 AGEERN CC(C)(C)ON=C1C[C@H]2C=C[C@@H]1CC2 1261480509 1170116036 /nfs/dbraw/zinc/11/60/36/1170116036.db2.gz RFYIOCWQAKXIBO-VHSXEESVSA-N 0 0 193.290 3.144 10 30 AGEERN CC(C)(C)ON=C[C@@H]1CC[C@@H]2C[C@@H]2C1 1261652340 1170116506 /nfs/dbraw/zinc/11/65/06/1170116506.db2.gz GXRHHIKVWPJJDF-MXWKQRLJSA-N 0 0 195.306 3.224 10 30 AGEERN CC(C)(C)ON=C[C@@H]1CC[C@H]2C[C@H]2C1 1261652341 1170117105 /nfs/dbraw/zinc/11/71/05/1170117105.db2.gz GXRHHIKVWPJJDF-OUAUKWLOSA-N 0 0 195.306 3.224 10 30 AGEERN C=CC(C)(C)Nc1nc(CC)cs1 1307227260 1170180473 /nfs/dbraw/zinc/18/04/73/1170180473.db2.gz NVPQPDZMIMMXSY-UHFFFAOYSA-N 0 0 196.319 3.082 10 30 AGEERN CC#CCN(c1ccccc1)C1CCC1 1307998598 1170187658 /nfs/dbraw/zinc/18/76/58/1170187658.db2.gz RDWJYGLTUTUOGP-UHFFFAOYSA-N 0 0 199.297 3.069 10 30 AGEERN Cc1cccc(C=NOC(C)(C)C)c1 1320325059 1170203571 /nfs/dbraw/zinc/20/35/71/1170203571.db2.gz GRUHQNUZTRCXSR-UHFFFAOYSA-N 0 0 191.274 3.144 10 30 AGEERN CC(C)(C)ON=C1CCC[C@@H]2C[C@]12C 1321222325 1170210417 /nfs/dbraw/zinc/21/04/17/1170210417.db2.gz RQEXYSYUODTKDU-SKDRFNHKSA-N 0 0 195.306 3.368 10 30 AGEERN CC(C)(C)ON=C1CCC[C@H]2C[C@@]12C 1321222322 1170211294 /nfs/dbraw/zinc/21/12/94/1170211294.db2.gz RQEXYSYUODTKDU-JOYOIKCWSA-N 0 0 195.306 3.368 10 30 AGEERN Cc1cc(C=NOC(C)(C)C)cs1 1326638703 1170241446 /nfs/dbraw/zinc/24/14/46/1170241446.db2.gz ZGUHOQILVQFZFF-UHFFFAOYSA-N 0 0 197.303 3.206 10 30 AGEERN C=CCCC[C@H](C)Nc1ncc(C)o1 1337387846 1170391297 /nfs/dbraw/zinc/39/12/97/1170391297.db2.gz QYSOJBVICBHFKJ-VIFPVBQESA-N 0 0 194.278 3.140 10 30 AGEERN C=CCCC[C@@H](C)Nc1ncc(C)o1 1337387845 1170392286 /nfs/dbraw/zinc/39/22/86/1170392286.db2.gz QYSOJBVICBHFKJ-SECBINFHSA-N 0 0 194.278 3.140 10 30 AGEERN CC(C)(C)ON=C1CCCC12CC2 1347223486 1170488708 /nfs/dbraw/zinc/48/87/08/1170488708.db2.gz JMNSMAGYWSURAA-UHFFFAOYSA-N 0 0 181.279 3.122 10 30 AGEERN C=C(C)CCC(=O)OC1CCCCC1 1350183044 1170518932 /nfs/dbraw/zinc/51/89/32/1170518932.db2.gz JHEXXJFELDPGGE-UHFFFAOYSA-N 0 0 196.290 3.219 10 30 AGEERN C=CC(C)(C)CC(=O)OC1CCCC1 1352404031 1170532108 /nfs/dbraw/zinc/53/21/08/1170532108.db2.gz QEQBDLKZWCAOBK-UHFFFAOYSA-N 0 0 196.290 3.075 10 30 AGEERN C=CC(C)(C)NC(=O)CCCCCC 1355178949 1170554525 /nfs/dbraw/zinc/55/45/25/1170554525.db2.gz ODSLTFQZGXJVMD-UHFFFAOYSA-N 0 0 197.322 3.038 10 30 AGEERN C#Cc1ccc(N[C@H](C)CCC=C)cc1 1462640298 1170584188 /nfs/dbraw/zinc/58/41/88/1170584188.db2.gz ACUFBPRFCXRALM-GFCCVEGCSA-N 0 0 199.297 3.435 10 30 AGEERN C#Cc1ccc(N[C@@H]2CCC[C@H]2C)cc1 1462640356 1170584241 /nfs/dbraw/zinc/58/42/41/1170584241.db2.gz BXEXJQZMBXDLAD-BXUZGUMPSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@H]2CCC[C@H]2C)cc1 1462640359 1170584534 /nfs/dbraw/zinc/58/45/34/1170584534.db2.gz BXEXJQZMBXDLAD-RISCZKNCSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@@H]2CCC[C@@H]2C)cc1 1462640360 1170585235 /nfs/dbraw/zinc/58/52/35/1170585235.db2.gz BXEXJQZMBXDLAD-SMDDNHRTSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@H]2CCC[C@@H]2C)cc1 1462640357 1170585283 /nfs/dbraw/zinc/58/52/83/1170585283.db2.gz BXEXJQZMBXDLAD-FZMZJTMJSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@@H](C)CCC=C)cc1 1462640302 1170585395 /nfs/dbraw/zinc/58/53/95/1170585395.db2.gz ACUFBPRFCXRALM-LBPRGKRZSA-N 0 0 199.297 3.435 10 30 AGEERN C#CCCN(c1ccccc1)C1CCC1 1473710824 1170594482 /nfs/dbraw/zinc/59/44/82/1170594482.db2.gz GTRLHDJJYDDIKO-UHFFFAOYSA-N 0 0 199.297 3.069 10 30 AGEERN C=C(C)CCN(C)c1ccccc1C 1473666320 1170594817 /nfs/dbraw/zinc/59/48/17/1170594817.db2.gz NKPANYQLQVUCTP-UHFFFAOYSA-N 0 0 189.302 3.397 10 30 AGEERN C=CCCN(C)c1ccc(C)cc1F 1473551737 1170595941 /nfs/dbraw/zinc/59/59/41/1170595941.db2.gz ZQUOKNVJQNIASW-UHFFFAOYSA-N 0 0 193.265 3.146 10 30 AGEERN C=C(CC)CN(C)c1ccsc1 1473598028 1170596303 /nfs/dbraw/zinc/59/63/03/1170596303.db2.gz PKVIWEMYPSNWIT-UHFFFAOYSA-N 0 0 181.304 3.151 10 30 AGEERN C=C(CC)CN(C)c1ccccc1C 1473666828 1170597038 /nfs/dbraw/zinc/59/70/38/1170597038.db2.gz RZXPWZQICOSMAA-UHFFFAOYSA-N 0 0 189.302 3.397 10 30 AGEERN C=CCN(CC(C)C)c1ccccc1 1474452825 1170599032 /nfs/dbraw/zinc/59/90/32/1170599032.db2.gz KJKPKLXXJLCFIF-UHFFFAOYSA-N 0 0 189.302 3.335 10 30 AGEERN C#Cc1ccc(OC(C)C)c(Cl)c1 1529596245 1170639769 /nfs/dbraw/zinc/63/97/69/1170639769.db2.gz BRIWRTWFIKXDKZ-UHFFFAOYSA-N 0 0 194.661 3.109 10 30 AGEERN C=CC[C@H](C)Sc1ncccc1C 1559420942 1170655756 /nfs/dbraw/zinc/65/57/56/1170655756.db2.gz LZAQXCHGOZOJOW-JTQLQIEISA-N 0 0 193.315 3.447 10 30 AGEERN C=CC[C@@H](C)Sc1ncccc1C 1559420943 1170655843 /nfs/dbraw/zinc/65/58/43/1170655843.db2.gz LZAQXCHGOZOJOW-SNVBAGLBSA-N 0 0 193.315 3.447 10 30 AGEERN C=CCCN(C)c1cccc(CC)c1 1559889952 1170660831 /nfs/dbraw/zinc/66/08/31/1170660831.db2.gz BDFFOLCLJGWDOK-UHFFFAOYSA-N 0 0 189.302 3.261 10 30 AGEERN C=C(CC)CN(C)c1ccc(C)cc1 1615384007 1170807883 /nfs/dbraw/zinc/80/78/83/1170807883.db2.gz PUMUNUDXGGWXCC-UHFFFAOYSA-N 0 0 189.302 3.397 10 30 AGEERN C#Cc1ccc(NC(C)C)c(Cl)c1 1621089674 1170821984 /nfs/dbraw/zinc/82/19/84/1170821984.db2.gz PSOFXQBKAPGENU-UHFFFAOYSA-N 0 0 193.677 3.142 10 30 AGEERN C#Cc1ccc(NC[C@H](C)CC)cc1 1621098476 1170822429 /nfs/dbraw/zinc/82/24/29/1170822429.db2.gz OVGSKVCTBXLAHL-LLVKDONJSA-N 0 0 187.286 3.126 10 30 AGEERN C#Cc1ccc(NC[C@@H](C)CC)cc1 1621098477 1170822590 /nfs/dbraw/zinc/82/25/90/1170822590.db2.gz OVGSKVCTBXLAHL-NSHDSACASA-N 0 0 187.286 3.126 10 30 AGEERN CC[C@@H](C)[C@@H](C)SCCC#N 1641190142 1170856985 /nfs/dbraw/zinc/85/69/85/1170856985.db2.gz FYVNYTOYDSTCFR-RKDXNWHRSA-N 0 0 171.309 3.068 10 30 AGEERN CC[C@H](C)[C@@H](C)SCCC#N 1641190140 1170857119 /nfs/dbraw/zinc/85/71/19/1170857119.db2.gz FYVNYTOYDSTCFR-DTWKUNHWSA-N 0 0 171.309 3.068 10 30 AGEERN CC[C@@H](C)[C@H](C)SCCC#N 1641190139 1170857181 /nfs/dbraw/zinc/85/71/81/1170857181.db2.gz FYVNYTOYDSTCFR-BDAKNGLRSA-N 0 0 171.309 3.068 10 30 AGEERN CC[C@H](C)[C@H](C)SCCC#N 1641190141 1170857892 /nfs/dbraw/zinc/85/78/92/1170857892.db2.gz FYVNYTOYDSTCFR-IUCAKERBSA-N 0 0 171.309 3.068 10 30 AGEERN N#C[C@H](SC1CCC1)C1CCCC1 1643941156 1170871021 /nfs/dbraw/zinc/87/10/21/1170871021.db2.gz NYJPSVDMYRAMGM-NSHDSACASA-N 0 0 195.331 3.354 10 30 AGEERN N#C[C@@H](SC1CCC1)C1CCCC1 1643941155 1170872979 /nfs/dbraw/zinc/87/29/79/1170872979.db2.gz NYJPSVDMYRAMGM-LLVKDONJSA-N 0 0 195.331 3.354 10 30 AGEERN CC#CCSCc1cccc(C)c1 1643929385 1170873487 /nfs/dbraw/zinc/87/34/87/1170873487.db2.gz XHNABSHQSLMSQS-UHFFFAOYSA-N 0 0 190.311 3.252 10 30 AGEERN C=CC[C@H](C)Sc1cc(C)ccn1 1652198451 1170896602 /nfs/dbraw/zinc/89/66/02/1170896602.db2.gz GGZMFKKNMLXCRV-JTQLQIEISA-N 0 0 193.315 3.447 10 30 AGEERN Cc1ccc(Cl)c(SCC#N)c1 1652195250 1170897839 /nfs/dbraw/zinc/89/78/39/1170897839.db2.gz AVBZZFGZHICOMG-UHFFFAOYSA-N 0 0 197.690 3.264 10 30 AGEERN C=CC[C@@H](C)Sc1cc(C)ccn1 1652198452 1170898258 /nfs/dbraw/zinc/89/82/58/1170898258.db2.gz GGZMFKKNMLXCRV-SNVBAGLBSA-N 0 0 193.315 3.447 10 30 AGEERN C=C(C)Cn1cnc(-c2ccccc2)c1 1652206181 1170899692 /nfs/dbraw/zinc/89/96/92/1170899692.db2.gz SYRWFRMVHQAAJB-UHFFFAOYSA-N 0 0 198.269 3.126 10 30 AGEERN C=CCCSc1nc(CC)cs1 1652988080 1170904218 /nfs/dbraw/zinc/90/42/18/1170904218.db2.gz ORRKYZMUTGHCPT-UHFFFAOYSA-N 0 0 199.344 3.374 10 30 AGEERN C=CCSC[C@@H]1CC[C@@H]2C[C@@H]2C1 1652984467 1170905044 /nfs/dbraw/zinc/90/50/44/1170905044.db2.gz CPYAZIFQRHYFOO-MXWKQRLJSA-N 0 0 182.332 3.342 10 30 AGEERN C#Cc1ccc(N[C@H](CC)C2CC2)cc1 1653224615 1170905257 /nfs/dbraw/zinc/90/52/57/1170905257.db2.gz IPPUOITVOJUBHP-CQSZACIVSA-N 0 0 199.297 3.268 10 30 AGEERN CCCCCCCn1cnc(CC)c1 1653080642 1170905577 /nfs/dbraw/zinc/90/55/77/1170905577.db2.gz ZQAPXPXDCRUYHS-UHFFFAOYSA-N 0 0 194.322 3.416 10 30 AGEERN CCCCCCCSC1COC1 1653113246 1170906624 /nfs/dbraw/zinc/90/66/24/1170906624.db2.gz LFXQILPYUBWPQN-UHFFFAOYSA-N 0 0 188.336 3.089 10 30 AGEERN C#Cc1ccc(NCCC(C)C)cc1 1653224649 1170906707 /nfs/dbraw/zinc/90/67/07/1170906707.db2.gz JISITEBMLMCLIY-UHFFFAOYSA-N 0 0 187.286 3.126 10 30 AGEERN C=CCSC[C@@H]1CC[C@H]2C[C@H]2C1 1652984468 1170907138 /nfs/dbraw/zinc/90/71/38/1170907138.db2.gz CPYAZIFQRHYFOO-OUAUKWLOSA-N 0 0 182.332 3.342 10 30 AGEERN C#Cc1ccc(N[C@@H](CC)C2CC2)cc1 1653224614 1170907168 /nfs/dbraw/zinc/90/71/68/1170907168.db2.gz IPPUOITVOJUBHP-AWEZNQCLSA-N 0 0 199.297 3.268 10 30 AGEERN CC#CCN1CC[C@@H](C)c2ccccc21 1653692933 1170908282 /nfs/dbraw/zinc/90/82/82/1170908282.db2.gz JXMBLZPPANHKOF-GFCCVEGCSA-N 0 0 199.297 3.024 10 30 AGEERN CC#CCN1CC[C@H](C)c2ccccc21 1653692934 1170911504 /nfs/dbraw/zinc/91/15/04/1170911504.db2.gz JXMBLZPPANHKOF-LBPRGKRZSA-N 0 0 199.297 3.024 10 30 AGEERN C=C(C)CCN(C)c1ccsc1 1654072165 1170913440 /nfs/dbraw/zinc/91/34/40/1170913440.db2.gz QBGNZEDGIYNYGI-UHFFFAOYSA-N 0 0 181.304 3.151 10 30 AGEERN C=CCCCCN(CC(C)(C)C)OC 1654385263 1170913779 /nfs/dbraw/zinc/91/37/79/1170913779.db2.gz BHCYOXWORGBTPD-UHFFFAOYSA-N 0 0 199.338 3.252 10 30 AGEERN C=CCCCN(C)c1ccccc1C 1654318692 1170914695 /nfs/dbraw/zinc/91/46/95/1170914695.db2.gz CBSQTECWBWDCCY-UHFFFAOYSA-N 0 0 189.302 3.397 10 30 AGEERN C=CCSc1nc(C(C)(C)C)co1 1656951180 1170925860 /nfs/dbraw/zinc/92/58/60/1170925860.db2.gz OFMUFPYLWKTCIU-UHFFFAOYSA-N 0 0 197.303 3.250 10 30 AGEERN C=C(C)CSc1nc(CC)cs1 1656771327 1170926808 /nfs/dbraw/zinc/92/68/08/1170926808.db2.gz HDGWEODKMOETNS-UHFFFAOYSA-N 0 0 199.344 3.374 10 30 AGEERN C#Cc1ccc(NCC2(C)CCC2)cc1 1658123763 1170927715 /nfs/dbraw/zinc/92/77/15/1170927715.db2.gz VCIAGYBHXDZBGT-UHFFFAOYSA-N 0 0 199.297 3.270 10 30 AGEERN C=C(C)CN(C)c1ccc(C)cc1F 1659002952 1170937787 /nfs/dbraw/zinc/93/77/87/1170937787.db2.gz LLWYMKLJWMIFHU-UHFFFAOYSA-N 0 0 193.265 3.146 10 30 AGEERN C#Cc1ccc(N[C@@H](C)CC2CC2)cc1 1660183479 1170942344 /nfs/dbraw/zinc/94/23/44/1170942344.db2.gz RKELLZXZFXJSLH-NSHDSACASA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(NC2CC(C)(C)C2)cc1 1660183861 1170942445 /nfs/dbraw/zinc/94/24/45/1170942445.db2.gz VWFWNLQWIAJWQF-UHFFFAOYSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1ccc(N[C@H](C)CC2CC2)cc1 1660183478 1170942795 /nfs/dbraw/zinc/94/27/95/1170942795.db2.gz RKELLZXZFXJSLH-LLVKDONJSA-N 0 0 199.297 3.268 10 30 AGEERN C=CCCCCCN(CC)OCC 1659843727 1170943547 /nfs/dbraw/zinc/94/35/47/1170943547.db2.gz DDODVUXBBISOTL-UHFFFAOYSA-N 0 0 185.311 3.006 10 30 AGEERN C=CCCCCC[C@@H](C)[C@@H](C)O 235221923 571676667 /nfs/dbraw/zinc/67/66/67/571676667.db2.gz OEWLPEDNUHHMLM-GHMZBOCLSA-N 0 0 170.296 3.140 10 30 AGEERN 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/nfs/dbraw/zinc/71/87/62/571718762.db2.gz FDOFITSPDWYDCB-ZYHUDNBSSA-N 0 0 198.269 3.010 10 30 AGEERN N#Cc1ccc2c(c1)N[C@@H]1CCCC[C@@H]21 214111235 571718826 /nfs/dbraw/zinc/71/88/26/571718826.db2.gz VEFYWGANXRPPTE-CMPLNLGQSA-N 0 0 198.269 3.010 10 30 AGEERN C=C(C)COc1cccc(O)c1Cl 214133542 571721075 /nfs/dbraw/zinc/72/10/75/571721075.db2.gz UVRDQIKNPRBHKF-UHFFFAOYSA-N 0 0 198.649 3.001 10 30 AGEERN C=C(C)COc1ccc(O)cc1Cl 214133461 571721325 /nfs/dbraw/zinc/72/13/25/571721325.db2.gz ZRMMLLXKJXYWPK-UHFFFAOYSA-N 0 0 198.649 3.001 10 30 AGEERN N#C[C@@H](C1CCC1)[C@@H]1CCCCS1 214153487 571722289 /nfs/dbraw/zinc/72/22/89/571722289.db2.gz ULDVLNWEJIFPRS-QWRGUYRKSA-N 0 0 195.331 3.212 10 30 AGEERN C[C@H]1CC=C(C(=O)CCC2CC2)CC1 235287422 571721684 /nfs/dbraw/zinc/72/16/84/571721684.db2.gz YFAUYICVKPRTMB-JTQLQIEISA-N 0 0 192.302 3.492 10 30 AGEERN C[C@@H]1C(=O)C=C2C(C)(C)CC=C[C@]21C 14724756 571721990 /nfs/dbraw/zinc/72/19/90/571721990.db2.gz KTDAEZJBJUWAPC-RNCFNFMXSA-N 0 0 190.286 3.124 10 30 endogenous,in-man AGEERN N#C[C@@H](C1CCC1)[C@H]1CCCCS1 214153541 571722024 /nfs/dbraw/zinc/72/20/24/571722024.db2.gz ULDVLNWEJIFPRS-WDEREUQCSA-N 0 0 195.331 3.212 10 30 AGEERN C[C@@H]1C(=O)C=C2C(C)(C)CC=C[C@@]21C 14724760 571722045 /nfs/dbraw/zinc/72/20/45/571722045.db2.gz KTDAEZJBJUWAPC-NOZJJQNGSA-N 0 0 190.286 3.124 10 30 endogenous,in-man AGEERN C[C@H]1C(=O)C=C2C(C)(C)CC=C[C@]21C 14724758 571722075 /nfs/dbraw/zinc/72/20/75/571722075.db2.gz KTDAEZJBJUWAPC-ZANVPECISA-N 0 0 190.286 3.124 10 30 endogenous,in-man AGEERN C[C@H]1C(=O)C=C2C(C)(C)CC=C[C@@]21C 14724762 571722218 /nfs/dbraw/zinc/72/22/18/571722218.db2.gz KTDAEZJBJUWAPC-TVQRCGJNSA-N 0 0 190.286 3.124 10 30 endogenous,in-man AGEERN N#C[C@@H](C1CC1)[C@@H]1CCCCCS1 214153295 571722992 /nfs/dbraw/zinc/72/29/92/571722992.db2.gz IZROUFAPGBSBII-QWRGUYRKSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CCC1)[C@@H]1CCCCS1 214153590 571723162 /nfs/dbraw/zinc/72/31/62/571723162.db2.gz ULDVLNWEJIFPRS-MNOVXSKESA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@@H](C1CC1)[C@H]1CCCCCS1 214153238 571723340 /nfs/dbraw/zinc/72/33/40/571723340.db2.gz IZROUFAPGBSBII-WDEREUQCSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CC1)[C@@H]1CCCCSC1 214153109 571723475 /nfs/dbraw/zinc/72/34/75/571723475.db2.gz WSCIKYQTLFYCSZ-GHMZBOCLSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CC1)[C@@H]1CCCCSC1 214153001 571723557 /nfs/dbraw/zinc/72/35/57/571723557.db2.gz WSCIKYQTLFYCSZ-MNOVXSKESA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CC1)[C@H]1CCCCSC1 214153166 571723881 /nfs/dbraw/zinc/72/38/81/571723881.db2.gz WSCIKYQTLFYCSZ-WDEREUQCSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CC1)[C@H]1CCCCCS1 214153350 571723902 /nfs/dbraw/zinc/72/39/02/571723902.db2.gz IZROUFAPGBSBII-GHMZBOCLSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@@H](C1CC1)[C@H]1CCCCSC1 214153053 571723909 /nfs/dbraw/zinc/72/39/09/571723909.db2.gz WSCIKYQTLFYCSZ-QWRGUYRKSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCCC1)[C@@H]1CCSC1 214154962 571724301 /nfs/dbraw/zinc/72/43/01/571724301.db2.gz XYMXYUHLUNVXQI-GHMZBOCLSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CCCC1)[C@@H]1CCCS1 214153814 571724488 /nfs/dbraw/zinc/72/44/88/571724488.db2.gz DXRDTFZFVDYTER-QWRGUYRKSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CCCC1)[C@H]1CCSC1 214155076 571724519 /nfs/dbraw/zinc/72/45/19/571724519.db2.gz XYMXYUHLUNVXQI-WDEREUQCSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCCCC1)[C@@H]1CCS1 214154018 571724551 /nfs/dbraw/zinc/72/45/51/571724551.db2.gz VXCPNTJNDVXELN-MNOVXSKESA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CCCC1)[C@H]1CCCS1 214153865 571725247 /nfs/dbraw/zinc/72/52/47/571725247.db2.gz DXRDTFZFVDYTER-GHMZBOCLSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CCC1)[C@@H]1CCCSC1 214154713 571725365 /nfs/dbraw/zinc/72/53/65/571725365.db2.gz PYGOQSUBBICQPQ-GHMZBOCLSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CCCCC1)C1CSC1 214155275 571724631 /nfs/dbraw/zinc/72/46/31/571724631.db2.gz OPBPGBQHMOVQQN-NSHDSACASA-N 0 0 195.331 3.069 10 30 AGEERN CC(C)c1c(C#N)c2ccccc2n1C 11805004 571725469 /nfs/dbraw/zinc/72/54/69/571725469.db2.gz AUJONMKNFBATJW-UHFFFAOYSA-N 0 0 198.269 3.173 10 30 AGEERN N#C[C@@H](C1CCC1)[C@H]1CCCSC1 214154882 571724867 /nfs/dbraw/zinc/72/48/67/571724867.db2.gz PYGOQSUBBICQPQ-QWRGUYRKSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CCCC1)[C@H]1CCCS1 214153927 571725067 /nfs/dbraw/zinc/72/50/67/571725067.db2.gz DXRDTFZFVDYTER-WDEREUQCSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@@H](C1CCC1)C1CCSCC1 214154626 571725442 /nfs/dbraw/zinc/72/54/42/571725442.db2.gz ARIZOPNPZLESIK-NSHDSACASA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CC1)[C@@H]1CCCSCC1 214154351 571725495 /nfs/dbraw/zinc/72/54/95/571725495.db2.gz UNPKYLQYAUWMLY-MWLCHTKSSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCCCC1)[C@H]1CCS1 214154131 571725596 /nfs/dbraw/zinc/72/55/96/571725596.db2.gz VXCPNTJNDVXELN-GHMZBOCLSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@@H](C1CCC1)[C@@H]1CCCSC1 214154769 571725613 /nfs/dbraw/zinc/72/56/13/571725613.db2.gz PYGOQSUBBICQPQ-MNOVXSKESA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CCCC1)[C@@H]1CCSC1 214155020 571725707 /nfs/dbraw/zinc/72/57/07/571725707.db2.gz XYMXYUHLUNVXQI-MNOVXSKESA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCC1)[C@H]1CCCSC1 214154825 571725714 /nfs/dbraw/zinc/72/57/14/571725714.db2.gz PYGOQSUBBICQPQ-WDEREUQCSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CC1)[C@@H]1CCCSCC1 214154470 571725733 /nfs/dbraw/zinc/72/57/33/571725733.db2.gz UNPKYLQYAUWMLY-KOLCDFICSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCC1)[C@H]1CCCCS1 214153650 571726048 /nfs/dbraw/zinc/72/60/48/571726048.db2.gz ULDVLNWEJIFPRS-GHMZBOCLSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](C1CC1)[C@H]1CCCSCC1 214154408 571726100 /nfs/dbraw/zinc/72/61/00/571726100.db2.gz UNPKYLQYAUWMLY-ONGXEEELSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@H](C1CCC1)C1CCSCC1 214154568 571726115 /nfs/dbraw/zinc/72/61/15/571726115.db2.gz ARIZOPNPZLESIK-LLVKDONJSA-N 0 0 195.331 3.069 10 30 AGEERN N#C[C@@H](C1CCCCC1)[C@H]1CCS1 214154192 571726120 /nfs/dbraw/zinc/72/61/20/571726120.db2.gz VXCPNTJNDVXELN-WDEREUQCSA-N 0 0 195.331 3.212 10 30 AGEERN CCc1c(C#N)c2ccccc2n1CC 11805036 571726261 /nfs/dbraw/zinc/72/62/61/571726261.db2.gz ZSEZSFSBCUUQDX-UHFFFAOYSA-N 0 0 198.269 3.095 10 30 AGEERN N#C[C@H](C1CCCCC1)C1CSC1 214155217 571726290 /nfs/dbraw/zinc/72/62/90/571726290.db2.gz OPBPGBQHMOVQQN-LLVKDONJSA-N 0 0 195.331 3.069 10 30 AGEERN CCC(CC)c1ccc(CC#N)o1 214163830 571726412 /nfs/dbraw/zinc/72/64/12/571726412.db2.gz GKRLHEROZNWEPK-UHFFFAOYSA-N 0 0 177.247 3.249 10 30 AGEERN N#C[C@@H](C1CCCCC1)[C@@H]1CCS1 214154083 571726527 /nfs/dbraw/zinc/72/65/27/571726527.db2.gz VXCPNTJNDVXELN-QWRGUYRKSA-N 0 0 195.331 3.212 10 30 AGEERN CC[C@@H](C)CSCCCS 233826694 571726653 /nfs/dbraw/zinc/72/66/53/571726653.db2.gz TWBAZAMQBCDHDY-MRVPVSSYSA-N 0 0 178.366 3.086 10 30 AGEERN CC[C@@H](C#N)C(=O)C1(C)CCCCC1 233828815 571726667 /nfs/dbraw/zinc/72/66/67/571726667.db2.gz QWUNNPXTFUEWSQ-JTQLQIEISA-N 0 0 193.290 3.076 10 30 AGEERN Cc1cscc1C1(C#N)CCC1 214170037 571726913 /nfs/dbraw/zinc/72/69/13/571726913.db2.gz VULYALNGTBZQIB-UHFFFAOYSA-N 0 0 177.272 3.002 10 30 AGEERN C=CCC[C@@H](O)[C@H](C)c1ccccc1 235292691 571727828 /nfs/dbraw/zinc/72/78/28/571727828.db2.gz NNMGILYHSPEWAX-DGCLKSJQSA-N 0 0 190.286 3.117 10 30 AGEERN CCSC[C@@H](C#N)c1ccccc1 70836864 571729561 /nfs/dbraw/zinc/72/95/61/571729561.db2.gz QQHNYCVWNLUYIV-LLVKDONJSA-N 0 0 191.299 3.047 10 30 AGEERN C=CCCCCc1nc(C)cs1 404456708 571729660 /nfs/dbraw/zinc/72/96/60/571729660.db2.gz WJOMDDUAUDYMRV-UHFFFAOYSA-N 0 0 181.304 3.350 10 30 AGEERN CCSC[C@H](C#N)c1ccccc1 70836867 571729793 /nfs/dbraw/zinc/72/97/93/571729793.db2.gz QQHNYCVWNLUYIV-NSHDSACASA-N 0 0 191.299 3.047 10 30 AGEERN O=CCC/C=C\Sc1ccccc1 214187298 571730030 /nfs/dbraw/zinc/73/00/30/571730030.db2.gz WJHGAXIFWURDRW-POHAHGRESA-N 0 0 192.283 3.272 10 30 AGEERN C=CCCCCCC(=O)[C@H]1C[C@H]1C 235293667 571730059 /nfs/dbraw/zinc/73/00/59/571730059.db2.gz DZGHAMHGRVOJIF-MNOVXSKESA-N 0 0 180.291 3.348 10 30 AGEERN C[C@H]1c2ccccc2CC[C@@H]1CC#N 59556997 571731483 /nfs/dbraw/zinc/73/14/83/571731483.db2.gz JDBWLTKNTGCBJB-GHMZBOCLSA-N 0 0 185.270 3.266 10 30 AGEERN CC(C)(C)c1csc(CC#N)c1 168745893 571734779 /nfs/dbraw/zinc/73/47/79/571734779.db2.gz XQFLUNNRGZGAQU-UHFFFAOYSA-N 0 0 179.288 3.112 10 30 AGEERN CC(C)[C@H](C#N)[C@H]1CCCCSC1 214224361 571735110 /nfs/dbraw/zinc/73/51/10/571735110.db2.gz LKKJNZAUHILRCP-QWRGUYRKSA-N 0 0 197.347 3.315 10 30 AGEERN Cc1ccc(CC#N)c(C)c1Cl 214230186 571735248 /nfs/dbraw/zinc/73/52/48/571735248.db2.gz SHGQWTYSISJSNF-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@H](C#N)[C@H]1CCCCCS1 214224612 571735314 /nfs/dbraw/zinc/73/53/14/571735314.db2.gz LCEUJTBMDPJBRE-WDEREUQCSA-N 0 0 197.347 3.458 10 30 AGEERN Cc1cc(C)c(Cl)c(CC#N)c1 214230507 571735329 /nfs/dbraw/zinc/73/53/29/571735329.db2.gz YIQCHTKOLRMQET-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN Cc1cc(Cl)cc(CC#N)c1C 214229750 571736246 /nfs/dbraw/zinc/73/62/46/571736246.db2.gz MSJMQRWBCKTGQI-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@H](C#N)[C@H]1CCCSCC1 214224876 571735400 /nfs/dbraw/zinc/73/54/00/571735400.db2.gz VSWJPYFYXFTBBE-QWRGUYRKSA-N 0 0 197.347 3.315 10 30 AGEERN Cc1ccc(Cl)c(CC#N)c1C 214229591 571735415 /nfs/dbraw/zinc/73/54/15/571735415.db2.gz TWTSONBCUVLDAW-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@@H](C#N)[C@@H]1CCCSCC1 214224707 571735445 /nfs/dbraw/zinc/73/54/45/571735445.db2.gz VSWJPYFYXFTBBE-GHMZBOCLSA-N 0 0 197.347 3.315 10 30 AGEERN Cc1ccc(Cl)c(C)c1CC#N 214229667 571735570 /nfs/dbraw/zinc/73/55/70/571735570.db2.gz HDYLBQXZVBQHQD-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@H](C#N)[C@@H]1CCCSCC1 214224767 571735617 /nfs/dbraw/zinc/73/56/17/571735617.db2.gz VSWJPYFYXFTBBE-MNOVXSKESA-N 0 0 197.347 3.315 10 30 AGEERN CC(C)[C@H](C#N)[C@@H]1CCCCSC1 214224245 571735633 /nfs/dbraw/zinc/73/56/33/571735633.db2.gz LKKJNZAUHILRCP-MNOVXSKESA-N 0 0 197.347 3.315 10 30 AGEERN Cc1ccc(C)c(CC#N)c1Cl 214230420 571735761 /nfs/dbraw/zinc/73/57/61/571735761.db2.gz ZVEKEXUUOILDSR-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN Cc1cc(Cl)c(C)c(CC#N)c1 214230264 571735959 /nfs/dbraw/zinc/73/59/59/571735959.db2.gz JAMRTQFWIWVQBY-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@@H](C#N)[C@@H]1CCCCSC1 214224186 571735860 /nfs/dbraw/zinc/73/58/60/571735860.db2.gz LKKJNZAUHILRCP-GHMZBOCLSA-N 0 0 197.347 3.315 10 30 AGEERN CC(C)[C@@H](C#N)[C@H]1CCCSCC1 214224825 571735971 /nfs/dbraw/zinc/73/59/71/571735971.db2.gz VSWJPYFYXFTBBE-WDEREUQCSA-N 0 0 197.347 3.315 10 30 AGEERN CC(C)[C@@H](C#N)[C@H]1CCCCSC1 214224302 571736308 /nfs/dbraw/zinc/73/63/08/571736308.db2.gz LKKJNZAUHILRCP-WDEREUQCSA-N 0 0 197.347 3.315 10 30 AGEERN CC(C)[C@H](C#N)[C@@H]1CCCCCS1 214224502 571737051 /nfs/dbraw/zinc/73/70/51/571737051.db2.gz LCEUJTBMDPJBRE-QWRGUYRKSA-N 0 0 197.347 3.458 10 30 AGEERN CC[C@@H](C)c1ccc(CC#N)s1 214226610 571737102 /nfs/dbraw/zinc/73/71/02/571737102.db2.gz AHBZWEQZWIQGNH-MRVPVSSYSA-N 0 0 179.288 3.328 10 30 AGEERN Cc1cc(C)c(CC#N)c(Cl)c1 214230345 571737195 /nfs/dbraw/zinc/73/71/95/571737195.db2.gz YKDMXZOVCQSHKC-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CC(C)[C@@H](C#N)[C@H]1CCCCCS1 214224560 571737384 /nfs/dbraw/zinc/73/73/84/571737384.db2.gz LCEUJTBMDPJBRE-GHMZBOCLSA-N 0 0 197.347 3.458 10 30 AGEERN C=CCCCCCC(=O)CCC 70739490 571747107 /nfs/dbraw/zinc/74/71/07/571747107.db2.gz IVKBSEWZPWAUML-UHFFFAOYSA-N 0 0 168.280 3.492 10 30 AGEERN CC(C)(C)C#CC[C@@H]1CCCCC1=O 300720055 571741189 /nfs/dbraw/zinc/74/11/89/571741189.db2.gz BEQKYQSKGBXLQC-NSHDSACASA-N 0 0 192.302 3.185 10 30 AGEERN C#CCC(=O)[C@]1(C)CC[C@@H](C)C1(C)C 710816291 571741647 /nfs/dbraw/zinc/74/16/47/571741647.db2.gz ARPWVWYCWOJGCX-MFKMUULPSA-N 0 0 192.302 3.041 10 30 AGEERN C=CCCC[C@@H]1CCCC(=O)C1 70737927 571745038 /nfs/dbraw/zinc/74/50/38/571745038.db2.gz NVPHXSLEGUPBSL-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN CCCCCC/C=C\C[C@H](C)O 214270944 571742300 /nfs/dbraw/zinc/74/23/00/571742300.db2.gz SCTZGEXBCVUJJT-IQQGHNRFSA-N 0 0 170.296 3.284 10 30 AGEERN CC(C)(C)C#CC[C@H]1CCCC(=O)C1 300718171 571742535 /nfs/dbraw/zinc/74/25/35/571742535.db2.gz ADZGNDJHFCBCIK-LLVKDONJSA-N 0 0 192.302 3.185 10 30 AGEERN CCCCCC/C=C\C[C@@H](C)O 214270888 571742974 /nfs/dbraw/zinc/74/29/74/571742974.db2.gz SCTZGEXBCVUJJT-TYBABMIJSA-N 0 0 170.296 3.284 10 30 AGEERN C=CCCn1ccc2c(C=O)cccc21 70735323 571744260 /nfs/dbraw/zinc/74/42/60/571744260.db2.gz SFPGTNOGLZSGLB-UHFFFAOYSA-N 0 0 199.253 3.030 10 30 AGEERN C=CCCn1cc(C=O)c2ccccc21 70735362 571744702 /nfs/dbraw/zinc/74/47/02/571744702.db2.gz LUJUUWAPUMIIFB-UHFFFAOYSA-N 0 0 199.253 3.030 10 30 AGEERN C=C1CC(c2ccccc2)C1 145060374 571744937 /nfs/dbraw/zinc/74/49/37/571744937.db2.gz IDNRIYVQXZTTIF-UHFFFAOYSA-N 0 0 144.217 3.120 10 30 AGEERN C#CCCCCC(=O)c1ccccc1 70740127 571747227 /nfs/dbraw/zinc/74/72/27/571747227.db2.gz SQYLXKNEENERSW-UHFFFAOYSA-N 0 0 186.254 3.063 10 30 AGEERN C=CCCC(CCC)=NN(C)CC 393419902 571747238 /nfs/dbraw/zinc/74/72/38/571747238.db2.gz IBWAVARFFJXNEL-UHFFFAOYSA-N 0 0 182.311 3.060 10 30 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C=C[C@H](C)[C@@H](F)C(=O)c1ccccc1 39055156 571775328 /nfs/dbraw/zinc/77/53/28/571775328.db2.gz QIDVTACBLMYTGR-GXSJLCMTSA-N 0 0 192.233 3.030 10 30 AGEERN C=C(C)[C@H]1CC[C@H](C)CC1=O 116766182 571775432 /nfs/dbraw/zinc/77/54/32/571775432.db2.gz FXVHTIGBZHVHOB-DTWKUNHWSA-N 0 0 152.237 3.051 10 30 AGEERN CC1=C2C=CC(=O)C[C@]2(C)CCC1 1615912 571777819 /nfs/dbraw/zinc/77/78/19/571777819.db2.gz UMKOLZAUDGXBRU-LBPRGKRZSA-N 0 0 176.259 3.022 10 30 AGEERN C#CCCCCC=C(C)C 142953615 571777987 /nfs/dbraw/zinc/77/79/87/571777987.db2.gz DMPWLHAFMYTSNZ-UHFFFAOYSA-N 0 0 136.238 3.146 10 30 AGEERN C=CCCC[C@]1(O)CCC[C@@H]1CC 404321242 571778716 /nfs/dbraw/zinc/77/87/16/571778716.db2.gz JNILFEWIDKOGAQ-RYUDHWBXSA-N 0 0 182.307 3.284 10 30 AGEERN CC[C@@H](C#N)OC1CCCCCC1 687800791 571780085 /nfs/dbraw/zinc/78/00/85/571780085.db2.gz QHPHCFPBOOWNBT-JTQLQIEISA-N 0 0 181.279 3.028 10 30 AGEERN CC[C@H](C#N)OC1CCCCCC1 687800792 571780424 /nfs/dbraw/zinc/78/04/24/571780424.db2.gz QHPHCFPBOOWNBT-SNVBAGLBSA-N 0 0 181.279 3.028 10 30 AGEERN C=CCCC[C@@]1(O)CCC[C@H]1CC 404321243 571780729 /nfs/dbraw/zinc/78/07/29/571780729.db2.gz JNILFEWIDKOGAQ-VXGBXAGGSA-N 0 0 182.307 3.284 10 30 AGEERN C=C(C)CCSc1ccccc1N 169041954 571781278 /nfs/dbraw/zinc/78/12/78/571781278.db2.gz UJLJHMQTWGUFIN-UHFFFAOYSA-N 0 0 193.315 3.327 10 30 AGEERN CC1=C2[C@@H](C)CCC[C@H]2CCC1=O 1769370 571783346 /nfs/dbraw/zinc/78/33/46/571783346.db2.gz YCJZTZFUUIANOE-WPRPVWTQSA-N 0 0 178.275 3.102 10 30 AGEERN C=CCCC[C@@H]1CCCCC[C@H]1O 71278088 571782362 /nfs/dbraw/zinc/78/23/62/571782362.db2.gz GCGAKAUVTOGIBI-VXGBXAGGSA-N 0 0 182.307 3.284 10 30 AGEERN C=CCCC[C@H]1CCCCC[C@@H]1O 71278087 571782578 /nfs/dbraw/zinc/78/25/78/571782578.db2.gz GCGAKAUVTOGIBI-RYUDHWBXSA-N 0 0 182.307 3.284 10 30 AGEERN C=CCCC[C@H]1CCCCC[C@H]1O 71278089 571782784 /nfs/dbraw/zinc/78/27/84/571782784.db2.gz GCGAKAUVTOGIBI-NWDGAFQWSA-N 0 0 182.307 3.284 10 30 AGEERN C=CCCC[C@@H]1CCCCC[C@@H]1O 71278086 571782848 /nfs/dbraw/zinc/78/28/48/571782848.db2.gz GCGAKAUVTOGIBI-NEPJUHHUSA-N 0 0 182.307 3.284 10 30 AGEERN CCCCCCCC(C)=O 100219208 571783435 /nfs/dbraw/zinc/78/34/35/571783435.db2.gz WWQULSMRKMXCLZ-UHFFFAOYSA-N 0 0 142.242 3.419 10 30 AGEERN C[C@H]1CC[C@@]2(C)CCC(=O)C=C2C1 1715030 571783497 /nfs/dbraw/zinc/78/34/97/571783497.db2.gz LROHDRDYRKPWOS-CABZTGNLSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C2[C@H](C)CCC[C@@H]2CCC1=O 1769376 571783769 /nfs/dbraw/zinc/78/37/69/571783769.db2.gz YCJZTZFUUIANOE-PSASIEDQSA-N 0 0 178.275 3.102 10 30 AGEERN C=CCCC[C@H](O)[C@H]1CC=CCC1 404324056 571783886 /nfs/dbraw/zinc/78/38/86/571783886.db2.gz MGXXJNBTGNPBJI-RYUDHWBXSA-N 0 0 180.291 3.060 10 30 AGEERN CC1=C2[C@@H](CCC[C@H]2C)CCC1=O 1769372 571783961 /nfs/dbraw/zinc/78/39/61/571783961.db2.gz YCJZTZFUUIANOE-SCZZXKLOSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@@H](C)Nc1ccc(CC)cc1 234157693 571784380 /nfs/dbraw/zinc/78/43/80/571784380.db2.gz PWRCKOGNCCQRLY-SNVBAGLBSA-N 0 0 175.275 3.235 10 30 AGEERN C=CCCC[C@@H](O)[C@@H]1CC=CCC1 404324057 571784401 /nfs/dbraw/zinc/78/44/01/571784401.db2.gz MGXXJNBTGNPBJI-VXGBXAGGSA-N 0 0 180.291 3.060 10 30 AGEERN C[C@@H]1CC[C@@]2(C)CCC(=O)C=C2C1 1715031 571784800 /nfs/dbraw/zinc/78/48/00/571784800.db2.gz LROHDRDYRKPWOS-SKDRFNHKSA-N 0 0 178.275 3.102 10 30 AGEERN C=CCCC[C@@H](O)[C@H]1CC=CCC1 404324055 571785018 /nfs/dbraw/zinc/78/50/18/571785018.db2.gz MGXXJNBTGNPBJI-NWDGAFQWSA-N 0 0 180.291 3.060 10 30 AGEERN CCc1occc1C(=O)C1=CCCC1 234164210 571785190 /nfs/dbraw/zinc/78/51/90/571785190.db2.gz PBAKTPNSIPXVCR-UHFFFAOYSA-N 0 0 190.242 3.135 10 30 AGEERN Cc1ccc2sc(CC#N)cc2c1 214497150 571785362 /nfs/dbraw/zinc/78/53/62/571785362.db2.gz SXPMRAASTYXYLH-UHFFFAOYSA-N 0 0 187.267 3.276 10 30 AGEERN CC1(C)CCC=C2C(=O)CCC[C@@H]21 140191685 571785812 /nfs/dbraw/zinc/78/58/12/571785812.db2.gz CZMIAASCTLZYHO-JTQLQIEISA-N 0 0 178.275 3.102 10 30 AGEERN CCCCCCC(C)=O 100217858 571785978 /nfs/dbraw/zinc/78/59/78/571785978.db2.gz LNGYMCOWZUPVOA-UHFFFAOYSA-N 0 0 128.215 3.029 10 30 AGEERN C=C[C@H](C)Nc1ccc(CC)cc1 234157302 571786294 /nfs/dbraw/zinc/78/62/94/571786294.db2.gz PWRCKOGNCCQRLY-JTQLQIEISA-N 0 0 175.275 3.235 10 30 AGEERN CCCCCCCCC[S@@](C)=O 113341176 571786669 /nfs/dbraw/zinc/78/66/69/571786669.db2.gz GMRPSARGIUWARV-LBPRGKRZSA-N 0 0 190.352 3.116 10 30 AGEERN C=C(C)C[C@@H]1CCc2cccnc21 116880041 571786814 /nfs/dbraw/zinc/78/68/14/571786814.db2.gz GXFAIEPAJJCJDK-NSHDSACASA-N 0 0 173.259 3.078 10 30 AGEERN CC1(C)CCC=C2C(=O)CCC[C@H]21 140191803 571787930 /nfs/dbraw/zinc/78/79/30/571787930.db2.gz CZMIAASCTLZYHO-SNVBAGLBSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@H](C)[C@H](C)C(C)C 2002346 571788776 /nfs/dbraw/zinc/78/87/76/571788776.db2.gz NLLUKGSIZLNKDD-DTWKUNHWSA-N 0 0 126.243 3.101 10 30 AGEERN C[C@]12C=CC(=O)C[C@]1(C)CCCC2 2019608 571789286 /nfs/dbraw/zinc/78/92/86/571789286.db2.gz VOJWKQKYBILFPP-RYUDHWBXSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@]12C=CC(=O)C[C@@]1(C)CCCC2 2019609 571789334 /nfs/dbraw/zinc/78/93/34/571789334.db2.gz VOJWKQKYBILFPP-VXGBXAGGSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@@H](C)[C@@H](C)C(C)C 2002349 571789405 /nfs/dbraw/zinc/78/94/05/571789405.db2.gz NLLUKGSIZLNKDD-BDAKNGLRSA-N 0 0 126.243 3.101 10 30 AGEERN C=C(C)C(C)(C)c1cccc(N)c1 140207659 571789559 /nfs/dbraw/zinc/78/95/59/571789559.db2.gz NHFXCBMSMCOXJJ-UHFFFAOYSA-N 0 0 175.275 3.123 10 30 AGEERN C[C@@]12C=CC(=O)C[C@H]1CCCCC2 2017996 571790248 /nfs/dbraw/zinc/79/02/48/571790248.db2.gz XNBNTNLDJQYZNX-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN O=C1C=C(c2ccccc2)CCCC1 140213214 571789894 /nfs/dbraw/zinc/78/98/94/571789894.db2.gz CAXRLMMMLJVHAJ-UHFFFAOYSA-N 0 0 186.254 3.213 10 30 AGEERN C[C@@]12C=CC(=O)C[C@@H]1CCCCC2 2017994 571790716 /nfs/dbraw/zinc/79/07/16/571790716.db2.gz XNBNTNLDJQYZNX-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN CCc1ccc(C(=O)/C=C/Cl)cc1 2032855 571790751 /nfs/dbraw/zinc/79/07/51/571790751.db2.gz GYEIFKZLLFIRBQ-BQYQJAHWSA-N 0 0 194.661 3.184 10 30 AGEERN CC(C)[C@H]1CC[C@@]2(C)CCC(=O)C=C12 140232569 571790840 /nfs/dbraw/zinc/79/08/40/571790840.db2.gz ZJCZXUZTSUDTKI-DGCLKSJQSA-N 0 0 192.302 3.348 10 30 AGEERN C[C@]12C=CC(=O)C[C@@H]1CCCCC2 2017995 571790948 /nfs/dbraw/zinc/79/09/48/571790948.db2.gz XNBNTNLDJQYZNX-JQWIXIFHSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@]1(C)C=O 140231532 571791160 /nfs/dbraw/zinc/79/11/60/571791160.db2.gz JWLDYJQCMVYETO-YVECIDJPSA-N 0 0 192.302 3.204 10 30 AGEERN CC(C)[C@H]1CC[C@]2(C)CCC(=O)C=C12 140232707 571791626 /nfs/dbraw/zinc/79/16/26/571791626.db2.gz ZJCZXUZTSUDTKI-YPMHNXCESA-N 0 0 192.302 3.348 10 30 AGEERN CCS[C@@H](CC#N)c1ccccc1 39254453 571793209 /nfs/dbraw/zinc/79/32/09/571793209.db2.gz NMNCLYNHHUZDTP-NSHDSACASA-N 0 0 191.299 3.394 10 30 AGEERN CC(C)S[C@@H]1CCCC[C@H]1C#N 37685735 571793534 /nfs/dbraw/zinc/79/35/34/571793534.db2.gz ZREUEQTYNDXIHH-VHSXEESVSA-N 0 0 183.320 3.210 10 30 AGEERN CC(C)S[C@H]1CCCC[C@@H]1C#N 37685734 571794891 /nfs/dbraw/zinc/79/48/91/571794891.db2.gz ZREUEQTYNDXIHH-ZJUUUORDSA-N 0 0 183.320 3.210 10 30 AGEERN CCCCCC/C=C\C(=O)OCC 86047318 571794954 /nfs/dbraw/zinc/79/49/54/571794954.db2.gz ZCSDUGXKKBIICL-KTKRTIGZSA-N 0 0 184.279 3.076 10 30 endogenous,in-man AGEERN CCS[C@H](CC#N)c1ccccc1 39254454 571794984 /nfs/dbraw/zinc/79/49/84/571794984.db2.gz NMNCLYNHHUZDTP-LLVKDONJSA-N 0 0 191.299 3.394 10 30 AGEERN CC(C)S[C@@H]1CCCC[C@@H]1C#N 37685732 571795451 /nfs/dbraw/zinc/79/54/51/571795451.db2.gz ZREUEQTYNDXIHH-NXEZZACHSA-N 0 0 183.320 3.210 10 30 AGEERN C=CCCC/C=C/CCC(C)=O 39240196 571795717 /nfs/dbraw/zinc/79/57/17/571795717.db2.gz LGBHIZIMKRKYDE-BQYQJAHWSA-N 0 0 166.264 3.268 10 30 AGEERN CC(C)S[C@H]1CCCC[C@H]1C#N 37685737 571795758 /nfs/dbraw/zinc/79/57/58/571795758.db2.gz ZREUEQTYNDXIHH-UWVGGRQHSA-N 0 0 183.320 3.210 10 30 AGEERN CC(C)S[C@@H]1C[C@H](C)CC[C@@H]1C#N 37685703 571795937 /nfs/dbraw/zinc/79/59/37/571795937.db2.gz PZIGCXDMCOQRLZ-GMTAPVOTSA-N 0 0 197.347 3.456 10 30 AGEERN C=CCCCC(=O)CCCC 39238626 571796448 /nfs/dbraw/zinc/79/64/48/571796448.db2.gz FOMZCZMQFKSNTH-UHFFFAOYSA-N 0 0 154.253 3.102 10 30 AGEERN CC(C)S[C@@H]1C[C@H](C)CC[C@H]1C#N 37685706 571796789 /nfs/dbraw/zinc/79/67/89/571796789.db2.gz PZIGCXDMCOQRLZ-OUAUKWLOSA-N 0 0 197.347 3.456 10 30 AGEERN CC#CCCC(=O)[C@H]1CC[C@H](CC)C1 160929983 571796791 /nfs/dbraw/zinc/79/67/91/571796791.db2.gz PQBSOOJGUYMQPJ-RYUDHWBXSA-N 0 0 192.302 3.185 10 30 AGEERN CCCCCCC[C@@H]1OC[C@@H](C)O1 95618243 571797887 /nfs/dbraw/zinc/79/78/87/571797887.db2.gz PTJICCHLTNPHDB-GHMZBOCLSA-N 0 0 186.295 3.108 10 30 endogenous,in-man AGEERN CCCCCCC[C@H]1OC[C@H](C)O1 95618242 571797896 /nfs/dbraw/zinc/79/78/96/571797896.db2.gz PTJICCHLTNPHDB-QWRGUYRKSA-N 0 0 186.295 3.108 10 30 endogenous,in-man AGEERN CCCCCCC[C@H]1OC[C@@H](C)O1 95618244 571798033 /nfs/dbraw/zinc/79/80/33/571798033.db2.gz PTJICCHLTNPHDB-MNOVXSKESA-N 0 0 186.295 3.108 10 30 endogenous,in-man AGEERN C=CCc1cc(CCC)ccc1O 39261845 571798268 /nfs/dbraw/zinc/79/82/68/571798268.db2.gz VDVJWIMVGDVZIX-UHFFFAOYSA-N 0 0 176.259 3.073 10 30 AGEERN CC(=O)/C=C/c1ccc(Cl)cc1F 116889609 571798521 /nfs/dbraw/zinc/79/85/21/571798521.db2.gz LGJUGMMUAJGMCA-NSCUHMNNSA-N 0 0 198.624 3.081 10 30 AGEERN CCCCCCCCC(C)(C)C(N)=O 113688565 571799253 /nfs/dbraw/zinc/79/92/53/571799253.db2.gz VCVWNAWLJLMCBE-UHFFFAOYSA-N 0 0 199.338 3.249 10 30 AGEERN Cc1cccc(Oc2ccc(C#N)o2)c1 20274446 571799492 /nfs/dbraw/zinc/79/94/92/571799492.db2.gz QCRYLYYUZCKYSC-UHFFFAOYSA-N 0 0 199.209 3.252 10 30 AGEERN CC[C@@H](C)Oc1ccc(C#N)cc1C 37733073 571799696 /nfs/dbraw/zinc/79/96/96/571799696.db2.gz GGLKIMALHBCCLN-SNVBAGLBSA-N 0 0 189.258 3.044 10 30 AGEERN C/C=C/[C@H](O)CCCCCCC 118847097 571801141 /nfs/dbraw/zinc/80/11/41/571801141.db2.gz CTPCMVYYXSEEPM-VKJYCEFSSA-N 0 0 170.296 3.284 10 30 AGEERN C=CCC[C@](C)(O)C1=CCCCC1 235724079 571802177 /nfs/dbraw/zinc/80/21/77/571802177.db2.gz FONJVXODRGOLGF-LBPRGKRZSA-N 0 0 180.291 3.204 10 30 AGEERN CC[C@@H](C)C[C@](C#N)(CC)NC(C)C 34973803 571809550 /nfs/dbraw/zinc/80/95/50/571809550.db2.gz UVVMDCMUDGNMBP-NEPJUHHUSA-N 0 0 196.338 3.093 10 30 AGEERN 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/nfs/dbraw/zinc/97/52/84/571975284.db2.gz UHIJBLKIYOJOSC-GFCCVEGCSA-N 0 0 178.275 3.246 10 30 AGEERN CC(C)/C(=N/O)c1ccc(Cl)cc1 139706333 571975626 /nfs/dbraw/zinc/97/56/26/571975626.db2.gz YPYQUASGLKSKJS-BENRWUELSA-N 0 0 197.665 3.174 10 30 AGEERN C=C(C)[C@H]1CC2CCC1CC2 139815867 571976052 /nfs/dbraw/zinc/97/60/52/571976052.db2.gz BTHXUMZAGPOLRF-VQXHTEKXSA-N 0 0 150.265 3.389 10 30 AGEERN C=CC[C@@]1(C)CC(C)(C)C=CC1=O 32302696 571976053 /nfs/dbraw/zinc/97/60/53/571976053.db2.gz RFDVNADDURLJSS-LBPRGKRZSA-N 0 0 178.275 3.124 10 30 AGEERN C[C@@H]1CC(=O)C=C2CCCC[C@]21C 196422251 571976370 /nfs/dbraw/zinc/97/63/70/571976370.db2.gz NOEZCVRCZNQDGG-SKDRFNHKSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=CC(=O)CC(C)(C)CCC1 32302660 571977303 /nfs/dbraw/zinc/97/73/03/571977303.db2.gz OHAAHMXDIVXWSR-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN CCC1=C(C)CC(C)(C)CC1=O 32302663 571977600 /nfs/dbraw/zinc/97/76/00/571977600.db2.gz CRIVCQHDXOBKOR-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=CCc1ccc(C(C)(C)C)cc1O 117693859 571977917 /nfs/dbraw/zinc/97/79/17/571977917.db2.gz FJBJABHSVGRFHC-UHFFFAOYSA-N 0 0 190.286 3.418 10 30 AGEERN Cc1ccc2c(c1)[C@H](C#N)C[C@H]2C 41168458 571978365 /nfs/dbraw/zinc/97/83/65/571978365.db2.gz HBNFPANQUXDDFS-ZJUUUORDSA-N 0 0 171.243 3.109 10 30 AGEERN C=CCC[C@H](O)[C@@H](C)c1ccccc1 235545740 571978526 /nfs/dbraw/zinc/97/85/26/571978526.db2.gz NNMGILYHSPEWAX-AAEUAGOBSA-N 0 0 190.286 3.117 10 30 AGEERN Cc1ccc2c(c1)[C@H](C#N)C[C@@H]2C 41168455 571978591 /nfs/dbraw/zinc/97/85/91/571978591.db2.gz HBNFPANQUXDDFS-UWVGGRQHSA-N 0 0 171.243 3.109 10 30 AGEERN Cc1ccc2c(c1)[C@@H](C#N)C[C@H]2C 41168460 571979225 /nfs/dbraw/zinc/97/92/25/571979225.db2.gz HBNFPANQUXDDFS-NXEZZACHSA-N 0 0 171.243 3.109 10 30 AGEERN Cc1ccc(C)c2c1[C@@H](C)C[C@H]2C#N 41203230 571980030 /nfs/dbraw/zinc/98/00/30/571980030.db2.gz RMGAVXPSTMLESG-QWRGUYRKSA-N 0 0 185.270 3.418 10 30 AGEERN CCc1ccc2c(c1)[C@H](C#N)C[C@H]2C 41203202 571980083 /nfs/dbraw/zinc/98/00/83/571980083.db2.gz DTSXNNLRTQQFEP-KOLCDFICSA-N 0 0 185.270 3.363 10 30 AGEERN Cc1ccc(C)c(CCCC#N)c1 41198745 571980112 /nfs/dbraw/zinc/98/01/12/571980112.db2.gz LYTOSWWIEFKMGP-UHFFFAOYSA-N 0 0 173.259 3.150 10 30 AGEERN CC[C@H](C)c1ccc([C@H]2CO2)cc1 41199594 571980192 /nfs/dbraw/zinc/98/01/92/571980192.db2.gz ZSBCUIHKBOPWJD-JOYOIKCWSA-N 0 0 176.259 3.271 10 30 AGEERN Cc1ccc(CCCC#N)c(C)c1 41198754 571980276 /nfs/dbraw/zinc/98/02/76/571980276.db2.gz VLJPJZRYZPPFGD-UHFFFAOYSA-N 0 0 173.259 3.150 10 30 AGEERN CC(C)c1ccc([C@@H]2C[C@@H]2C#N)cc1 41203099 571980305 /nfs/dbraw/zinc/98/03/05/571980305.db2.gz UXLMVLNWHYOBLP-OLZOCXBDSA-N 0 0 185.270 3.437 10 30 AGEERN CCc1ccc2c(c1)[C@H](C#N)C[C@@H]2C 41203196 571980339 /nfs/dbraw/zinc/98/03/39/571980339.db2.gz DTSXNNLRTQQFEP-ONGXEEELSA-N 0 0 185.270 3.363 10 30 AGEERN Cc1cc(C)c2c(c1)[C@@H](C#N)CCC2 41203187 571980417 /nfs/dbraw/zinc/98/04/17/571980417.db2.gz YAADUEUUVNHMGA-LLVKDONJSA-N 0 0 185.270 3.247 10 30 AGEERN CC(C)C[C@H](C#N)c1cccs1 41201112 571980439 /nfs/dbraw/zinc/98/04/39/571980439.db2.gz FVJUSBZPBCVJQC-SECBINFHSA-N 0 0 179.288 3.401 10 30 AGEERN CCc1ccc2c(c1)[C@H](C#N)CCC2 41203178 571980750 /nfs/dbraw/zinc/98/07/50/571980750.db2.gz OGHUWWWOSIIQKF-LBPRGKRZSA-N 0 0 185.270 3.192 10 30 AGEERN C/C=C/C(=O)C[C@H](C)CC(C)C 300840213 571980773 /nfs/dbraw/zinc/98/07/73/571980773.db2.gz DDOWXZJCSCQLOG-BRAIEQGRSA-N 0 0 168.280 3.204 10 30 AGEERN CC[C@H](C=O)c1ccc(Cl)s1 41204363 571980777 /nfs/dbraw/zinc/98/07/77/571980777.db2.gz RJQUMSKSXGRBRO-ZCFIWIBFSA-N 0 0 188.679 3.094 10 30 AGEERN CC(C)c1ccc2c(c1)[C@H](C#N)CC2 41203172 571980903 /nfs/dbraw/zinc/98/09/03/571980903.db2.gz AUUFRBOPCNYDQZ-LBPRGKRZSA-N 0 0 185.270 3.363 10 30 AGEERN Cc1ccc(C)c2c1[C@H](C)C[C@H]2C#N 41203226 571980913 /nfs/dbraw/zinc/98/09/13/571980913.db2.gz RMGAVXPSTMLESG-MNOVXSKESA-N 0 0 185.270 3.418 10 30 AGEERN Cc1ccc(C)c2c1[C@@H](C)C[C@@H]2C#N 41203223 571981009 /nfs/dbraw/zinc/98/10/09/571981009.db2.gz RMGAVXPSTMLESG-WDEREUQCSA-N 0 0 185.270 3.418 10 30 AGEERN CCc1ccc2c(c1)[C@@H](C#N)C[C@@H]2C 41203199 571981012 /nfs/dbraw/zinc/98/10/12/571981012.db2.gz DTSXNNLRTQQFEP-GXSJLCMTSA-N 0 0 185.270 3.363 10 30 AGEERN CC[C@H](C#N)c1ccc(C)cc1C 41198751 571981291 /nfs/dbraw/zinc/98/12/91/571981291.db2.gz HERPFFRUJDZONA-LLVKDONJSA-N 0 0 173.259 3.321 10 30 AGEERN CC[C@@H](C=O)c1ccc(Cl)s1 41204361 571981380 /nfs/dbraw/zinc/98/13/80/571981380.db2.gz RJQUMSKSXGRBRO-LURJTMIESA-N 0 0 188.679 3.094 10 30 AGEERN CC[C@@H](C#N)c1ccc2c(c1)CCC2 41203148 571981416 /nfs/dbraw/zinc/98/14/16/571981416.db2.gz WQQXGYMZIKEWPI-JTQLQIEISA-N 0 0 185.270 3.192 10 30 AGEERN Cc1cc(C)c2c(c1)[C@H](C#N)C[C@H]2C 41203214 571981447 /nfs/dbraw/zinc/98/14/47/571981447.db2.gz IOEDWDXOYZHMTR-MNOVXSKESA-N 0 0 185.270 3.418 10 30 AGEERN CC(C)C[C@@H](C#N)c1cccs1 41201109 571981507 /nfs/dbraw/zinc/98/15/07/571981507.db2.gz FVJUSBZPBCVJQC-VIFPVBQESA-N 0 0 179.288 3.401 10 30 AGEERN Cc1cc(C)c(CCCC#N)c(C)c1 41204039 571981555 /nfs/dbraw/zinc/98/15/55/571981555.db2.gz UMNGRFLKMJHUOC-UHFFFAOYSA-N 0 0 187.286 3.458 10 30 AGEERN CC[C@@H](C)c1ccc([C@H]2CO2)cc1 41199591 571981599 /nfs/dbraw/zinc/98/15/99/571981599.db2.gz ZSBCUIHKBOPWJD-BXKDBHETSA-N 0 0 176.259 3.271 10 30 AGEERN CC(C)c1ccc([C@H]2C[C@H]2C#N)cc1 41203107 571981606 /nfs/dbraw/zinc/98/16/06/571981606.db2.gz UXLMVLNWHYOBLP-QWHCGFSZSA-N 0 0 185.270 3.437 10 30 AGEERN Cc1ccc(C)c2c1[C@@H](C#N)C[C@H]2C 41203220 571981641 /nfs/dbraw/zinc/98/16/41/571981641.db2.gz RMGAVXPSTMLESG-GHMZBOCLSA-N 0 0 185.270 3.418 10 30 AGEERN C[C@H]1O[C@H]1c1ccc2ccccc2c1 34539322 571981642 /nfs/dbraw/zinc/98/16/42/571981642.db2.gz UXWQZSBIDCNBBF-NOZJJQNGSA-N 0 0 184.238 3.300 10 30 AGEERN CC[C@@H](C#N)c1ccc(Cl)s1 41203376 571981659 /nfs/dbraw/zinc/98/16/59/571981659.db2.gz ZJSYHDDFVWQDRG-LURJTMIESA-N 0 0 185.679 3.419 10 30 AGEERN CC[C@@H](C#N)c1ccc(C)cc1C 41198748 571981708 /nfs/dbraw/zinc/98/17/08/571981708.db2.gz HERPFFRUJDZONA-NSHDSACASA-N 0 0 173.259 3.321 10 30 AGEERN CC[C@H](C#N)C(=O)C1(C)CCCCC1 233994892 571981718 /nfs/dbraw/zinc/98/17/18/571981718.db2.gz QWUNNPXTFUEWSQ-SNVBAGLBSA-N 0 0 193.290 3.076 10 30 AGEERN CC[C@@H](C)c1ccc([C@@H]2CO2)cc1 41199585 571981737 /nfs/dbraw/zinc/98/17/37/571981737.db2.gz ZSBCUIHKBOPWJD-SKDRFNHKSA-N 0 0 176.259 3.271 10 30 AGEERN CC[C@H](C#N)c1ccc2c(c1)CCC2 41203151 571981764 /nfs/dbraw/zinc/98/17/64/571981764.db2.gz WQQXGYMZIKEWPI-SNVBAGLBSA-N 0 0 185.270 3.192 10 30 AGEERN CC(C)c1ccc([C@H]2C[C@@H]2C#N)cc1 41203102 571981794 /nfs/dbraw/zinc/98/17/94/571981794.db2.gz UXLMVLNWHYOBLP-CHWSQXEVSA-N 0 0 185.270 3.437 10 30 AGEERN Cc1cc(C)c([C@@H](C)C#N)c(C)c1 41198757 571981819 /nfs/dbraw/zinc/98/18/19/571981819.db2.gz LXACOWUWUNTAGJ-NSHDSACASA-N 0 0 173.259 3.239 10 30 AGEERN C[C@@H]1O[C@H]1c1ccc2ccccc2c1 34539323 571981820 /nfs/dbraw/zinc/98/18/20/571981820.db2.gz UXWQZSBIDCNBBF-TVQRCGJNSA-N 0 0 184.238 3.300 10 30 AGEERN Cc1cc(C)c2c(c1)[C@H](C#N)C[C@@H]2C 41203208 571981827 /nfs/dbraw/zinc/98/18/27/571981827.db2.gz IOEDWDXOYZHMTR-QWRGUYRKSA-N 0 0 185.270 3.418 10 30 AGEERN Cc1ccc(CCCC#N)cc1C 41198742 571981856 /nfs/dbraw/zinc/98/18/56/571981856.db2.gz IGGWOOIJDJXHFG-UHFFFAOYSA-N 0 0 173.259 3.150 10 30 AGEERN C#CCCCC(=O)C1=CC[C@@H](C)CC1 235547237 571982167 /nfs/dbraw/zinc/98/21/67/571982167.db2.gz QYTRFKPPMOISDJ-LLVKDONJSA-N 0 0 190.286 3.105 10 30 AGEERN Cc1ccc(C(C)(C)C)cc1[C@@H]1CO1 41205086 571982261 /nfs/dbraw/zinc/98/22/61/571982261.db2.gz PGYWZWIKQUDYSD-LBPRGKRZSA-N 0 0 190.286 3.364 10 30 AGEERN C[C@H]1C[C@@H](C#N)c2cc(Cl)ccc21 41205802 571982432 /nfs/dbraw/zinc/98/24/32/571982432.db2.gz OOLKFGVFKDODTO-YUMQZZPRSA-N 0 0 191.661 3.454 10 30 AGEERN CC(C)C[C@H](C#N)c1ccccc1F 41205236 571982529 /nfs/dbraw/zinc/98/25/29/571982529.db2.gz MXVIPMPTKWXUIP-SNVBAGLBSA-N 0 0 191.249 3.479 10 30 AGEERN CC[C@@H](C=O)c1c(C)cc(C)cc1C 41205089 571982865 /nfs/dbraw/zinc/98/28/65/571982865.db2.gz VPWSPINXLMCQBM-LBPRGKRZSA-N 0 0 190.286 3.304 10 30 AGEERN Cc1cc(C)c(C)c([C@H](C)C=O)c1C 41205092 571983006 /nfs/dbraw/zinc/98/30/06/571983006.db2.gz NBMOPTWIQUMVCB-SNVBAGLBSA-N 0 0 190.286 3.223 10 30 AGEERN C[C@@H]1C[C@@H](C#N)c2cc(Cl)ccc21 41205801 571983026 /nfs/dbraw/zinc/98/30/26/571983026.db2.gz OOLKFGVFKDODTO-SFYZADRCSA-N 0 0 191.661 3.454 10 30 AGEERN CC[C@H](C=O)c1c(C)cc(C)cc1C 41205090 571983251 /nfs/dbraw/zinc/98/32/51/571983251.db2.gz VPWSPINXLMCQBM-GFCCVEGCSA-N 0 0 190.286 3.304 10 30 AGEERN C=C[C@@H](C)Sc1ccccc1 196432565 571983459 /nfs/dbraw/zinc/98/34/59/571983459.db2.gz UCHVNNPETVEJLQ-SECBINFHSA-N 0 0 164.273 3.353 10 30 AGEERN CC(C)C[C@@H](C#N)c1ccc(F)cc1 41205237 571983634 /nfs/dbraw/zinc/98/36/34/571983634.db2.gz QIHYIEWNQNRESN-NSHDSACASA-N 0 0 191.249 3.479 10 30 AGEERN Cc1cc(C)c(C)c([C@@H](C)C=O)c1C 41205091 571983638 /nfs/dbraw/zinc/98/36/38/571983638.db2.gz NBMOPTWIQUMVCB-JTQLQIEISA-N 0 0 190.286 3.223 10 30 AGEERN CC(C)C[C@H](C#N)c1ccc(F)cc1 41205238 571983701 /nfs/dbraw/zinc/98/37/01/571983701.db2.gz QIHYIEWNQNRESN-LLVKDONJSA-N 0 0 191.249 3.479 10 30 AGEERN O=C[C@H](c1ccc(Cl)cc1)C1CC1 41206907 571983718 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188.270 3.212 10 30 AGEERN CC[C@H]1C[C@@]1(C#N)SCC(C)C 160892523 572029907 /nfs/dbraw/zinc/02/99/07/572029907.db2.gz DSUAQKPOJAXHFK-UWVGGRQHSA-N 0 0 183.320 3.068 10 30 AGEERN CSCCC(=O)C1=CCCCCC1 235028620 572030041 /nfs/dbraw/zinc/03/00/41/572030041.db2.gz YQTCUKWVNRGPKD-UHFFFAOYSA-N 0 0 198.331 3.199 10 30 AGEERN C#CCC[C@@H]1C[C@@H](CCC)CCC1=O 82497174 572031392 /nfs/dbraw/zinc/03/13/92/572031392.db2.gz MRBRYSYGMLCGIW-NWDGAFQWSA-N 0 0 192.302 3.185 10 30 AGEERN C#CCC[C@H]1C[C@@H](CCC)CCC1=O 82497176 572032234 /nfs/dbraw/zinc/03/22/34/572032234.db2.gz MRBRYSYGMLCGIW-RYUDHWBXSA-N 0 0 192.302 3.185 10 30 AGEERN C#CCC[C@H]1C[C@H](CCC)CCC1=O 82497175 572032457 /nfs/dbraw/zinc/03/24/57/572032457.db2.gz MRBRYSYGMLCGIW-NEPJUHHUSA-N 0 0 192.302 3.185 10 30 AGEERN C#CCCC1(O)CCC(CCC)CC1 82497202 572032765 /nfs/dbraw/zinc/03/27/65/572032765.db2.gz RCGDQDHTGFWVIN-UHFFFAOYSA-N 0 0 194.318 3.121 10 30 AGEERN C=CCCCCC[C@H](O)[C@H]1C[C@@H]1C 235588818 572036753 /nfs/dbraw/zinc/03/67/53/572036753.db2.gz WAMQIJDBZRNENP-SRVKXCTJSA-N 0 0 182.307 3.140 10 30 AGEERN CCCC/C=C/CCCC=O 33820567 572036918 /nfs/dbraw/zinc/03/69/18/572036918.db2.gz FJVGFBFLXXDIAP-AATRIKPKSA-N 0 0 154.253 3.102 10 30 AGEERN CC/C=C/C/C=C\CC#CCCCO 218212645 572038942 /nfs/dbraw/zinc/03/89/42/572038942.db2.gz WULLRSTUEAAWKZ-FDTUMDBZSA-N 0 0 192.302 3.065 10 30 AGEERN CCC(CC)COCC1(CC#N)CC1 300902422 572040812 /nfs/dbraw/zinc/04/08/12/572040812.db2.gz WKLJAYPZMMJWDE-UHFFFAOYSA-N 0 0 195.306 3.133 10 30 AGEERN CCCC/N=C/c1c(F)cccc1F 113564385 572042638 /nfs/dbraw/zinc/04/26/38/572042638.db2.gz BHCWISJPAXHQMS-RIYZIHGNSA-N 0 0 197.228 3.184 10 30 AGEERN C=CCCCCC[C@H](O)[C@@H]1C[C@@H]1C 235601644 572042707 /nfs/dbraw/zinc/04/27/07/572042707.db2.gz WAMQIJDBZRNENP-TUAOUCFPSA-N 0 0 182.307 3.140 10 30 AGEERN C=CCCC(=O)[C@H](C)c1ccccc1 235063739 572043171 /nfs/dbraw/zinc/04/31/71/572043171.db2.gz LWEMUZCEAZWFHB-LLVKDONJSA-N 0 0 188.270 3.325 10 30 AGEERN CCCC[C@@H](C)C(=O)C1=CCCCO1 300916872 572044696 /nfs/dbraw/zinc/04/46/96/572044696.db2.gz KQJURTOUBVTXQD-SNVBAGLBSA-N 0 0 196.290 3.076 10 30 AGEERN CC(C)=CC/C=C(\C)CC#N 33953756 572044708 /nfs/dbraw/zinc/04/47/08/572044708.db2.gz LNWFHUTYUOYNBG-UXBLZVDNSA-N 0 0 149.237 3.203 10 30 AGEERN O=C1C=C(C[C@H]2CC=CCC2)CCC1 402195341 572044816 /nfs/dbraw/zinc/04/48/16/572044816.db2.gz CLRYAZYLTZILPY-NSHDSACASA-N 0 0 190.286 3.412 10 30 AGEERN O=C1C=C(C[C@@H]2CC=CCC2)CCC1 402194989 572045664 /nfs/dbraw/zinc/04/56/64/572045664.db2.gz CLRYAZYLTZILPY-LLVKDONJSA-N 0 0 190.286 3.412 10 30 AGEERN CCCC[C@H](C)C(=O)C1=CCCCO1 300916869 572045821 /nfs/dbraw/zinc/04/58/21/572045821.db2.gz KQJURTOUBVTXQD-JTQLQIEISA-N 0 0 196.290 3.076 10 30 AGEERN N#CCCCOCC1CCCCCC1 300916044 572046232 /nfs/dbraw/zinc/04/62/32/572046232.db2.gz KODNLRRTLRSHIR-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN C[C@H](C=O)[C@@H](C)C=C1CCCCC1 34016923 572046498 /nfs/dbraw/zinc/04/64/98/572046498.db2.gz HQGSYXJDEQASCX-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@@H](C)CC(=O)c1ccccc1 196441982 572047617 /nfs/dbraw/zinc/04/76/17/572047617.db2.gz AZSFDMBZNPQCCV-LLVKDONJSA-N 0 0 188.270 3.472 10 30 AGEERN C[C@@H](C=C1CCCCC1)[C@@H](C)C=O 34016921 572047977 /nfs/dbraw/zinc/04/79/77/572047977.db2.gz HQGSYXJDEQASCX-QWRGUYRKSA-N 0 0 180.291 3.348 10 30 AGEERN C[C@@H](C=O)[C@H](C)C=C1CCCCC1 34016922 572048137 /nfs/dbraw/zinc/04/81/37/572048137.db2.gz HQGSYXJDEQASCX-MNOVXSKESA-N 0 0 180.291 3.348 10 30 AGEERN Cc1cccc(OCCCCC#N)c1 36240742 572050347 /nfs/dbraw/zinc/05/03/47/572050347.db2.gz FNRYZHMKNFDHOG-UHFFFAOYSA-N 0 0 189.258 3.068 10 30 AGEERN C=CC[C@H](/C=C\C[Si](C)(C)C)CO 218348306 572050571 /nfs/dbraw/zinc/05/05/71/572050571.db2.gz GWXYDMYMKYRKOJ-BPOWMSRESA-N 0 0 198.382 3.065 10 30 AGEERN CCCC/C=C\C#Cc1ccc(N)cc1 219333227 572052771 /nfs/dbraw/zinc/05/27/71/572052771.db2.gz XPJOKJDZJRTNMG-WAYWQWQTSA-N 0 0 199.297 3.367 10 30 AGEERN O=C1C=CC2(CCC=CCC2)CC1 34087083 572053657 /nfs/dbraw/zinc/05/36/57/572053657.db2.gz WKXASIJWRITKSQ-UHFFFAOYSA-N 0 0 176.259 3.022 10 30 AGEERN CCCCS[C@H](CC)CC#N 36333149 572054812 /nfs/dbraw/zinc/05/48/12/572054812.db2.gz OECQVGROHOPEGR-SECBINFHSA-N 0 0 171.309 3.212 10 30 AGEERN CCCC1=C[C@H]2CCCC[C@H]2C1=O 34100042 572055454 /nfs/dbraw/zinc/05/54/54/572055454.db2.gz APTVZUHRIPUMFR-MWLCHTKSSA-N 0 0 178.275 3.102 10 30 AGEERN CCO/C=N/c1ccc(Cl)cc1 34120204 572057179 /nfs/dbraw/zinc/05/71/79/572057179.db2.gz SYFNBQMXCYHBOM-YRNVUSSQSA-N 0 0 183.638 3.036 10 30 AGEERN C=C1[C@H](C)CCC[C@]1(C)CCC=O 34115728 572057324 /nfs/dbraw/zinc/05/73/24/572057324.db2.gz DSNYMHPGBPCTLU-ZYHUDNBSSA-N 0 0 180.291 3.348 10 30 AGEERN C=C(C)CCC(=O)c1ccccc1 36404388 572057923 /nfs/dbraw/zinc/05/79/23/572057923.db2.gz IBRLCRDTRAPYSF-UHFFFAOYSA-N 0 0 174.243 3.226 10 30 AGEERN C=C1[C@@H](C)CCC[C@]1(C)CCC=O 34115729 572058020 /nfs/dbraw/zinc/05/80/20/572058020.db2.gz DSNYMHPGBPCTLU-CMPLNLGQSA-N 0 0 180.291 3.348 10 30 AGEERN CCc1c(C#N)oc2ccc(F)cc12 48218990 572058797 /nfs/dbraw/zinc/05/87/97/572058797.db2.gz ZCQPVNMWLDJURI-UHFFFAOYSA-N 0 0 189.189 3.006 10 30 AGEERN CCCCS[C@@H]1CCC[C@@H]1C#N 36333076 572058964 /nfs/dbraw/zinc/05/89/64/572058964.db2.gz AAUCLSDHOGGGAG-NXEZZACHSA-N 0 0 183.320 3.212 10 30 AGEERN CCCCS[C@H]1CCC[C@H]1C#N 36333081 572059002 /nfs/dbraw/zinc/05/90/02/572059002.db2.gz AAUCLSDHOGGGAG-UWVGGRQHSA-N 0 0 183.320 3.212 10 30 AGEERN C[C@H](C#N)CSCc1ccccc1 36668319 572059283 /nfs/dbraw/zinc/05/92/83/572059283.db2.gz LIJYCOVUYGHQSI-SNVBAGLBSA-N 0 0 191.299 3.079 10 30 AGEERN CCCCS[C@H]1CCC[C@@H]1C#N 36333078 572059890 /nfs/dbraw/zinc/05/98/90/572059890.db2.gz AAUCLSDHOGGGAG-ZJUUUORDSA-N 0 0 183.320 3.212 10 30 AGEERN CCCCS[C@@H]1CCC[C@H]1C#N 36333080 572060389 /nfs/dbraw/zinc/06/03/89/572060389.db2.gz AAUCLSDHOGGGAG-VHSXEESVSA-N 0 0 183.320 3.212 10 30 AGEERN CC[C@H](C)[C@H](C=O)c1ccccc1 36404419 572060457 /nfs/dbraw/zinc/06/04/57/572060457.db2.gz UZFMKRLRGUFYSG-JQWIXIFHSA-N 0 0 176.259 3.015 10 30 AGEERN Cc1cc(C)cc(CC(C)(C)C=O)c1 34156591 572060510 /nfs/dbraw/zinc/06/05/10/572060510.db2.gz ZRYHKJNXYKTTLP-UHFFFAOYSA-N 0 0 190.286 3.071 10 30 AGEERN CC[C@@H](CC#N)S[C@H](C)CC 36679613 572060971 /nfs/dbraw/zinc/06/09/71/572060971.db2.gz AVNDZGYWMYNUSA-BDAKNGLRSA-N 0 0 171.309 3.210 10 30 AGEERN C=C[C@@H]1CCCCCCC(=O)C1 196056680 572061126 /nfs/dbraw/zinc/06/11/26/572061126.db2.gz HKEKLNMKYRNKTH-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN CC[C@@H](C)S[C@H](CC)CC#N 36679615 572061394 /nfs/dbraw/zinc/06/13/94/572061394.db2.gz AVNDZGYWMYNUSA-RKDXNWHRSA-N 0 0 171.309 3.210 10 30 AGEERN CC[C@H](C)S[C@@H](CC)CC#N 36679614 572061668 /nfs/dbraw/zinc/06/16/68/572061668.db2.gz AVNDZGYWMYNUSA-IUCAKERBSA-N 0 0 171.309 3.210 10 30 AGEERN C=CCC[C@@](C)(O)CCCC(F)F 687889887 572061846 /nfs/dbraw/zinc/06/18/46/572061846.db2.gz KZEASMDMKKIJOW-SNVBAGLBSA-N 0 0 192.249 3.139 10 30 AGEERN CC[C@@H](CC#N)Sc1ccccc1 36679135 572062302 /nfs/dbraw/zinc/06/23/02/572062302.db2.gz QXLRFWFFPBRQEO-JTQLQIEISA-N 0 0 191.299 3.471 10 30 AGEERN C[C@H](C=O)CC=C1CCCCC1 196053402 572062570 /nfs/dbraw/zinc/06/25/70/572062570.db2.gz YXCODHVLIGVBIY-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN CC[C@H](C)S[C@H](CC)CC#N 36679616 572062928 /nfs/dbraw/zinc/06/29/28/572062928.db2.gz AVNDZGYWMYNUSA-DTWKUNHWSA-N 0 0 171.309 3.210 10 30 AGEERN C=CCC[C@](C)(O)CCCC(F)F 687889881 572063007 /nfs/dbraw/zinc/06/30/07/572063007.db2.gz KZEASMDMKKIJOW-JTQLQIEISA-N 0 0 192.249 3.139 10 30 AGEERN CC[C@H](CC#N)Sc1ccccc1 36679136 572063015 /nfs/dbraw/zinc/06/30/15/572063015.db2.gz QXLRFWFFPBRQEO-SNVBAGLBSA-N 0 0 191.299 3.471 10 30 AGEERN CCCCCC#Cc1ccc(O)cc1 196054631 572063173 /nfs/dbraw/zinc/06/31/73/572063173.db2.gz SDSRMDGFGJMWRJ-UHFFFAOYSA-N 0 0 188.270 3.324 10 30 AGEERN C=C[C@H]1CCCCCCC(=O)C1 196056691 572063273 /nfs/dbraw/zinc/06/32/73/572063273.db2.gz HKEKLNMKYRNKTH-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN CCCCC#CC#C[Si](C)(C)C 196049999 572063480 /nfs/dbraw/zinc/06/34/80/572063480.db2.gz DFKQQYJNXZGXLE-UHFFFAOYSA-N 0 0 178.351 3.061 10 30 AGEERN C=CCC[C@@H](O)[C@H](C)CCCC 300924143 572063880 /nfs/dbraw/zinc/06/38/80/572063880.db2.gz LPVDCEVEDJAXNJ-GHMZBOCLSA-N 0 0 170.296 3.140 10 30 AGEERN C=CCC[C@H](O)[C@@H](C)CCCC 300924146 572065047 /nfs/dbraw/zinc/06/50/47/572065047.db2.gz LPVDCEVEDJAXNJ-QWRGUYRKSA-N 0 0 170.296 3.140 10 30 AGEERN C=CCC[C@@H](O)[C@@H](C)CCCC 300924147 572064549 /nfs/dbraw/zinc/06/45/49/572064549.db2.gz LPVDCEVEDJAXNJ-WDEREUQCSA-N 0 0 170.296 3.140 10 30 AGEERN C=CC[C@]1(C)CC(C)(C)C=CC1=O 34204087 572064612 /nfs/dbraw/zinc/06/46/12/572064612.db2.gz RFDVNADDURLJSS-GFCCVEGCSA-N 0 0 178.275 3.124 10 30 AGEERN C=C(C)[C@@H](CC)c1ccccc1O 196460276 572067400 /nfs/dbraw/zinc/06/74/00/572067400.db2.gz ZDLQVVFUXKDRKG-SNVBAGLBSA-N 0 0 176.259 3.462 10 30 AGEERN C=C[C@@](C)(CO)CCCC(C)(C)C 300925065 572067997 /nfs/dbraw/zinc/06/79/97/572067997.db2.gz UIYMANFRWZWPSZ-GFCCVEGCSA-N 0 0 184.323 3.387 10 30 AGEERN CC(C)[C@H](C#N)c1ccccc1F 34256678 572068051 /nfs/dbraw/zinc/06/80/51/572068051.db2.gz PVUQGNTZGMEMPV-JTQLQIEISA-N 0 0 177.222 3.089 10 30 AGEERN C=C(C)[C@H](CC)c1ccccc1O 196460287 572068955 /nfs/dbraw/zinc/06/89/55/572068955.db2.gz ZDLQVVFUXKDRKG-JTQLQIEISA-N 0 0 176.259 3.462 10 30 AGEERN CC1(C)[C@@H](CC=O)[C@@]2(C)CC[C@@H]1C2 34283307 572069958 /nfs/dbraw/zinc/06/99/58/572069958.db2.gz VBXSVDSJAMFGHW-FOGDFJRCSA-N 0 0 180.291 3.038 10 30 AGEERN CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1CC=O 34283308 572070004 /nfs/dbraw/zinc/07/00/04/572070004.db2.gz VBXSVDSJAMFGHW-HOSYDEDBSA-N 0 0 180.291 3.038 10 30 AGEERN CC[C@@H](CC#N)SCC(C)C 36987452 572077866 /nfs/dbraw/zinc/07/78/66/572077866.db2.gz OLJMGCIWKZXJLH-VIFPVBQESA-N 0 0 171.309 3.068 10 30 AGEERN C=C(C)C[C@H]1CC(C)(C)C=CC1=O 34339099 572074626 /nfs/dbraw/zinc/07/46/26/572074626.db2.gz BSWUAJFENGGVNZ-JTQLQIEISA-N 0 0 178.275 3.124 10 30 AGEERN C=C(C)C[C@@H]1CC(C)(C)C=CC1=O 34339097 572075753 /nfs/dbraw/zinc/07/57/53/572075753.db2.gz BSWUAJFENGGVNZ-SNVBAGLBSA-N 0 0 178.275 3.124 10 30 AGEERN CC[C@@H](C#N)C(=O)C[C@@H](C)C(C)(C)C 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C=C1CCC[C@@]2(C)C(=O)CCC[C@@H]12 196181523 572127205 /nfs/dbraw/zinc/12/72/05/572127205.db2.gz DVPWSOOZUDHEMU-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN C=C(C)c1cc2cc(O)ccc2o1 196180690 572127380 /nfs/dbraw/zinc/12/73/80/572127380.db2.gz QGQDITJGFWDDPP-UHFFFAOYSA-N 0 0 174.199 3.172 10 30 AGEERN C=CCCCC(C)(C)C[C@@H](C)O 82817163 572128546 /nfs/dbraw/zinc/12/85/46/572128546.db2.gz MIGMCOZWYOOASW-SNVBAGLBSA-N 0 0 170.296 3.140 10 30 AGEERN C=CCCCC(C)(C)CC(C)=O 82816238 572128720 /nfs/dbraw/zinc/12/87/20/572128720.db2.gz MYTVQQRVXDGZME-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN C=CCCCC(C)(C)C[C@H](C)O 82817162 572128726 /nfs/dbraw/zinc/12/87/26/572128726.db2.gz MIGMCOZWYOOASW-JTQLQIEISA-N 0 0 170.296 3.140 10 30 AGEERN C[C@@H](C=O)CC1C[C@H](C)C[C@@H](C)C1 82833964 572132257 /nfs/dbraw/zinc/13/22/57/572132257.db2.gz QZWUYKYOFGSHHN-GMTAPVOTSA-N 0 0 182.307 3.284 10 30 AGEERN C[C@@H]1CC(C[C@@H](C)C=O)C[C@H](C)C1 82833962 572132482 /nfs/dbraw/zinc/13/24/82/572132482.db2.gz QZWUYKYOFGSHHN-FBTJUVTCSA-N 0 0 182.307 3.284 10 30 AGEERN C[C@H]1CC(OCCCC#N)C[C@H](C)C1 82834454 572132521 /nfs/dbraw/zinc/13/25/21/572132521.db2.gz HCVATDGRSPYXOF-GHMZBOCLSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@@H]1CC(OCCCC#N)C[C@@H](C)C1 82834453 572132970 /nfs/dbraw/zinc/13/29/70/572132970.db2.gz HCVATDGRSPYXOF-QWRGUYRKSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@@H]1CC(OCCCC#N)C[C@H](C)C1 82834452 572133025 /nfs/dbraw/zinc/13/30/25/572133025.db2.gz HCVATDGRSPYXOF-FOSCPWQOSA-N 0 0 195.306 3.131 10 30 AGEERN C#Cc1cccc(N[C@H](C)C2(C)CC2)c1 37467505 572133254 /nfs/dbraw/zinc/13/32/54/572133254.db2.gz PLXQKHCHLNSRCL-LLVKDONJSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1cccc(N[C@@H](C)C2(C)CC2)c1 37467503 572133614 /nfs/dbraw/zinc/13/36/14/572133614.db2.gz PLXQKHCHLNSRCL-NSHDSACASA-N 0 0 199.297 3.268 10 30 AGEERN C#CCCCC(=O)CCC(C)(C)C 300952758 572133666 /nfs/dbraw/zinc/13/36/66/572133666.db2.gz XMISWHIHBNCRJP-UHFFFAOYSA-N 0 0 180.291 3.185 10 30 AGEERN C[C@@H]1CC(CCC=O)C[C@H](C)C1 82833951 572134570 /nfs/dbraw/zinc/13/45/70/572134570.db2.gz HVCHHVUNMLCTQH-ZACCUICWSA-N 0 0 168.280 3.038 10 30 AGEERN CCC[C@@H](C)[C@H](C#N)c1ccccn1 300350657 572136770 /nfs/dbraw/zinc/13/67/70/572136770.db2.gz XGRRBBYJGIZQGE-MNOVXSKESA-N 0 0 188.274 3.125 10 30 AGEERN CC(C)CCC[C@]1(C#N)CCCOC1 300364462 572138633 /nfs/dbraw/zinc/13/86/33/572138633.db2.gz MNHZAIAAXWLTAK-GFCCVEGCSA-N 0 0 195.306 3.133 10 30 AGEERN CC(C)(C)CCC(=O)C1=CCCCO1 300955478 572144265 /nfs/dbraw/zinc/14/42/65/572144265.db2.gz XUOCWYOVPCIPIX-UHFFFAOYSA-N 0 0 196.290 3.076 10 30 AGEERN C=C(C)CON[C@@H](C)CCCCC 400971766 572147119 /nfs/dbraw/zinc/14/71/19/572147119.db2.gz FDFSBPPIKRDFLM-NSHDSACASA-N 0 0 185.311 3.053 10 30 AGEERN C/C=C/C(=O)[C@H]1CCC[C@H](CC)C1 234063765 572147038 /nfs/dbraw/zinc/14/70/38/572147038.db2.gz BUFDXGTVIJQRKY-LUSJXZINSA-N 0 0 180.291 3.348 10 30 AGEERN C[C@H]1C[C@@H](OCCCC#N)CC[C@H]1C 82840678 572149832 /nfs/dbraw/zinc/14/98/32/572149832.db2.gz QDJMCYVSAQDPHK-WOPDTQHZSA-N 0 0 195.306 3.131 10 30 AGEERN CCCCCC[C@]1(C)CC(=O)C=CO1 69852240 572151123 /nfs/dbraw/zinc/15/11/23/572151123.db2.gz HNVHHVYCOFCKRR-GFCCVEGCSA-N 0 0 196.290 3.219 10 30 AGEERN C[C@H]1CC[C@@H](OCCCC#N)C[C@@H]1C 82840684 572150855 /nfs/dbraw/zinc/15/08/55/572150855.db2.gz QDJMCYVSAQDPHK-SDDRHHMPSA-N 0 0 195.306 3.131 10 30 AGEERN CC[C@@H](C)C[C@]1(CC)CC(=O)C=CO1 69852226 572151239 /nfs/dbraw/zinc/15/12/39/572151239.db2.gz IYDGPRKPLNAMQY-ZYHUDNBSSA-N 0 0 196.290 3.075 10 30 AGEERN C[C@H]1C[C@H](OCCCC#N)CC[C@H]1C 82840682 572151464 /nfs/dbraw/zinc/15/14/64/572151464.db2.gz QDJMCYVSAQDPHK-GRYCIOLGSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@H]1CC[C@H](OCCCC#N)C[C@@H]1C 82840680 572151619 /nfs/dbraw/zinc/15/16/19/572151619.db2.gz QDJMCYVSAQDPHK-SRVKXCTJSA-N 0 0 195.306 3.131 10 30 AGEERN CCCCCC[C@@]1(C)CC(=O)C=CO1 69852241 572152027 /nfs/dbraw/zinc/15/20/27/572152027.db2.gz HNVHHVYCOFCKRR-LBPRGKRZSA-N 0 0 196.290 3.219 10 30 AGEERN CC[C@H](C)C[C@@]1(CC)CC(=O)C=CO1 69852230 572152485 /nfs/dbraw/zinc/15/24/85/572152485.db2.gz IYDGPRKPLNAMQY-JQWIXIFHSA-N 0 0 196.290 3.075 10 30 AGEERN CC[C@H](C)C[C@]1(CC)CC(=O)C=CO1 69852227 572152900 /nfs/dbraw/zinc/15/29/00/572152900.db2.gz IYDGPRKPLNAMQY-CMPLNLGQSA-N 0 0 196.290 3.075 10 30 AGEERN CC[C@@H](C)C[C@@]1(CC)CC(=O)C=CO1 69852228 572152968 /nfs/dbraw/zinc/15/29/68/572152968.db2.gz IYDGPRKPLNAMQY-PWSUYJOCSA-N 0 0 196.290 3.075 10 30 AGEERN C[C@H]1CC[C@@H](CCC=O)C[C@@H]1C 82845044 572153134 /nfs/dbraw/zinc/15/31/34/572153134.db2.gz UEPAHWXYRKNAFX-GARJFASQSA-N 0 0 168.280 3.038 10 30 AGEERN C[C@H]1C[C@@H](C[C@@H](C)C=O)CC[C@H]1C 82845132 572153284 /nfs/dbraw/zinc/15/32/84/572153284.db2.gz YREYMEZVBFQMFR-WISYIIOYSA-N 0 0 182.307 3.284 10 30 AGEERN C[C@H]1CC[C@H](CCC=O)C[C@@H]1C 82845042 572153309 /nfs/dbraw/zinc/15/33/09/572153309.db2.gz UEPAHWXYRKNAFX-DCAQKATOSA-N 0 0 168.280 3.038 10 30 AGEERN CCC1CCC(C[C@@H](C)C=O)CC1 82856581 572153322 /nfs/dbraw/zinc/15/33/22/572153322.db2.gz SEDJTAGORMOYTM-VOMCLLRMSA-N 0 0 182.307 3.428 10 30 AGEERN C[C@H]1C[C@H](C[C@@H](C)C=O)CC[C@H]1C 82845139 572153573 /nfs/dbraw/zinc/15/35/73/572153573.db2.gz YREYMEZVBFQMFR-WYUUTHIRSA-N 0 0 182.307 3.284 10 30 AGEERN CCC1CCC(C[C@H](C)C=O)CC1 82856582 572154176 /nfs/dbraw/zinc/15/41/76/572154176.db2.gz SEDJTAGORMOYTM-UNXYVOJBSA-N 0 0 182.307 3.428 10 30 AGEERN C=CCCC[C@H](NN)[C@H](C)CCCC 300958429 572153839 /nfs/dbraw/zinc/15/38/39/572153839.db2.gz QBMFCBYBFVIIRF-NEPJUHHUSA-N 0 0 198.354 3.001 10 30 AGEERN CCC1CCC(CCC=O)CC1 82856564 572153958 /nfs/dbraw/zinc/15/39/58/572153958.db2.gz PCUMKWNWSYEOSB-UHFFFAOYSA-N 0 0 168.280 3.182 10 30 AGEERN C=CCCC[C@@H](NN)[C@H](C)CCCC 300958432 572154309 /nfs/dbraw/zinc/15/43/09/572154309.db2.gz QBMFCBYBFVIIRF-VXGBXAGGSA-N 0 0 198.354 3.001 10 30 AGEERN C=CCCC[C@@H](NN)[C@@H](C)CCCC 300958430 572154321 /nfs/dbraw/zinc/15/43/21/572154321.db2.gz QBMFCBYBFVIIRF-NWDGAFQWSA-N 0 0 198.354 3.001 10 30 AGEERN C=CCCC[C@H](NN)[C@@H](C)CCCC 300958431 572155176 /nfs/dbraw/zinc/15/51/76/572155176.db2.gz QBMFCBYBFVIIRF-RYUDHWBXSA-N 0 0 198.354 3.001 10 30 AGEERN Cc1cccc(CCCCS)c1 71498560 572155896 /nfs/dbraw/zinc/15/58/96/572155896.db2.gz JPKXOIFIHKOJNK-UHFFFAOYSA-N 0 0 180.316 3.248 10 30 AGEERN Cc1ccccc1CCCCS 71498558 572156052 /nfs/dbraw/zinc/15/60/52/572156052.db2.gz RXJSIGIKSLHLBU-UHFFFAOYSA-N 0 0 180.316 3.248 10 30 AGEERN Fc1ccccc1CCCCS 71499546 572157787 /nfs/dbraw/zinc/15/77/87/572157787.db2.gz NGXANAGYYSZDHB-UHFFFAOYSA-N 0 0 184.279 3.078 10 30 AGEERN C=C[C@@H](C)Oc1ccc(CC)cc1 82865287 572158664 /nfs/dbraw/zinc/15/86/64/572158664.db2.gz WQHMRIXGCAJFOT-SNVBAGLBSA-N 0 0 176.259 3.202 10 30 AGEERN C=C[C@H](C)Oc1ccc(CC)cc1 82865286 572159088 /nfs/dbraw/zinc/15/90/88/572159088.db2.gz WQHMRIXGCAJFOT-JTQLQIEISA-N 0 0 176.259 3.202 10 30 AGEERN C=C[C@H](C)Oc1cccc(CC)c1 82865305 572160033 /nfs/dbraw/zinc/16/00/33/572160033.db2.gz MMVCHJWIAFCTRP-JTQLQIEISA-N 0 0 176.259 3.202 10 30 AGEERN C=CCCOc1ccccc1CC 82865319 572160076 /nfs/dbraw/zinc/16/00/76/572160076.db2.gz ICRAONHLTQVOHZ-UHFFFAOYSA-N 0 0 176.259 3.204 10 30 AGEERN C=C[C@@H](C)Oc1ccccc1CC 82865326 572160091 /nfs/dbraw/zinc/16/00/91/572160091.db2.gz LYMJCSITKAYVME-SNVBAGLBSA-N 0 0 176.259 3.202 10 30 AGEERN C=C[C@H](C)Oc1ccccc1CC 82865325 572160545 /nfs/dbraw/zinc/16/05/45/572160545.db2.gz LYMJCSITKAYVME-JTQLQIEISA-N 0 0 176.259 3.202 10 30 AGEERN C=C(C)C(=O)c1c(C)[nH]c2ccccc12 71507875 572165463 /nfs/dbraw/zinc/16/54/63/572165463.db2.gz HTDQGJRMXPKWLJ-UHFFFAOYSA-N 0 0 199.253 3.235 10 30 AGEERN C=CCCCn1cc(C)c(C)c1C 70595697 572168301 /nfs/dbraw/zinc/16/83/01/572168301.db2.gz JHKUASDQJUADBN-UHFFFAOYSA-N 0 0 177.291 3.380 10 30 AGEERN N#CC/C=C\C1CCCCC1 205068581 572176391 /nfs/dbraw/zinc/17/63/91/572176391.db2.gz LMHJTFJTRMEQHI-YWEYNIOJSA-N 0 0 149.237 3.037 10 30 AGEERN CC(=O)[C@@](C)(C#N)CCCC(C)(C)C 300961651 572178853 /nfs/dbraw/zinc/17/88/53/572178853.db2.gz YMYMBOSXCNJXML-GFCCVEGCSA-N 0 0 195.306 3.322 10 30 AGEERN CC[C@H](C#N)OCC1CCCCCC1 300961286 572177443 /nfs/dbraw/zinc/17/74/43/572177443.db2.gz QMKNVKASOZYFGM-GFCCVEGCSA-N 0 0 195.306 3.276 10 30 AGEERN C=CCCO[C@H]1CCCCC1=C 112924511 572177820 /nfs/dbraw/zinc/17/78/20/572177820.db2.gz FEXVZFNQKVWCDB-NSHDSACASA-N 0 0 166.264 3.078 10 30 AGEERN C/C=C/C(=O)[C@@H]1CCCC[C@@H]1CC 234070617 572177949 /nfs/dbraw/zinc/17/79/49/572177949.db2.gz IHEDTXNHWOWRMA-RYBICEQDSA-N 0 0 180.291 3.348 10 30 AGEERN CC(=O)[C@](C)(C#N)CCCC(C)(C)C 300961652 572178813 /nfs/dbraw/zinc/17/88/13/572178813.db2.gz YMYMBOSXCNJXML-LBPRGKRZSA-N 0 0 195.306 3.322 10 30 AGEERN C=C(C)CC[C@H](NN)[C@H](C)CCCC 300962706 572180780 /nfs/dbraw/zinc/18/07/80/572180780.db2.gz QSNYLCVHYSARQT-NEPJUHHUSA-N 0 0 198.354 3.001 10 30 AGEERN CC[C@@H](C#N)OCC1CCCCCC1 300961290 572179237 /nfs/dbraw/zinc/17/92/37/572179237.db2.gz QMKNVKASOZYFGM-LBPRGKRZSA-N 0 0 195.306 3.276 10 30 AGEERN C=CCCO[C@@H]1CCCCC1=C 112924509 572179781 /nfs/dbraw/zinc/17/97/81/572179781.db2.gz FEXVZFNQKVWCDB-LLVKDONJSA-N 0 0 166.264 3.078 10 30 AGEERN Cc1cc(C)cc(C2(C#N)CCC2)c1 35660846 572180384 /nfs/dbraw/zinc/18/03/84/572180384.db2.gz TZGPUBAOEMALJE-UHFFFAOYSA-N 0 0 185.270 3.249 10 30 AGEERN C=C(C)CC[C@@H](NN)[C@H](C)CCCC 300962711 572180418 /nfs/dbraw/zinc/18/04/18/572180418.db2.gz QSNYLCVHYSARQT-VXGBXAGGSA-N 0 0 198.354 3.001 10 30 AGEERN C=C(C)CC[C@@H](NN)[C@@H](C)CCCC 300962708 572180952 /nfs/dbraw/zinc/18/09/52/572180952.db2.gz QSNYLCVHYSARQT-NWDGAFQWSA-N 0 0 198.354 3.001 10 30 AGEERN C#C[C@H](CC)Oc1ccc(Cl)cc1 725329565 572185269 /nfs/dbraw/zinc/18/52/69/572185269.db2.gz NVOGBMVMBJGLCB-SNVBAGLBSA-N 0 0 194.661 3.131 10 30 AGEERN Cn1c(N=[N+]=[N-])cc2ccccc21 35854944 572186145 /nfs/dbraw/zinc/18/61/45/572186145.db2.gz KAUNQZTUCGGBJR-UHFFFAOYSA-N 0 0 172.191 3.120 10 30 AGEERN CCC1=C(CC)C(=C(C)C)CC1=O 35803434 572186340 /nfs/dbraw/zinc/18/63/40/572186340.db2.gz GERYPNFYWUJANL-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN CC[C@@H](C)c1nc(CCC#N)cs1 388667816 572187972 /nfs/dbraw/zinc/18/79/72/572187972.db2.gz WZSHVDWJLDQUTP-MRVPVSSYSA-N 0 0 194.303 3.113 10 30 AGEERN C#Cc1cccc(N[C@@H](CC)C2CC2)c1 83053955 572189484 /nfs/dbraw/zinc/18/94/84/572189484.db2.gz LYGLGESNEOMZLR-AWEZNQCLSA-N 0 0 199.297 3.268 10 30 AGEERN C#Cc1cccc(N[C@H](CC)C2CC2)c1 83053956 572189889 /nfs/dbraw/zinc/18/98/89/572189889.db2.gz LYGLGESNEOMZLR-CQSZACIVSA-N 0 0 199.297 3.268 10 30 AGEERN C/C(=C/C1=CCCCC1)CC=O 112965641 572190506 /nfs/dbraw/zinc/19/05/06/572190506.db2.gz GYJVUABPXZDSCT-KTKRTIGZSA-N 0 0 164.248 3.022 10 30 AGEERN CC(=O)[C@](C)(C#N)C[C@H](C)CC(C)C 300970044 572192057 /nfs/dbraw/zinc/19/20/57/572192057.db2.gz RZWOJGRJONWCNI-PWSUYJOCSA-N 0 0 195.306 3.178 10 30 AGEERN CC(=O)[C@@](C)(C#N)C[C@@H](C)CC(C)C 300970040 572192306 /nfs/dbraw/zinc/19/23/06/572192306.db2.gz RZWOJGRJONWCNI-CMPLNLGQSA-N 0 0 195.306 3.178 10 30 AGEERN CC(=O)[C@@](C)(C#N)C[C@H](C)CC(C)C 300970047 572193185 /nfs/dbraw/zinc/19/31/85/572193185.db2.gz RZWOJGRJONWCNI-ZYHUDNBSSA-N 0 0 195.306 3.178 10 30 AGEERN CC[C@H](C)c1ccc([C@]2(C)CO2)cc1 36156632 572194010 /nfs/dbraw/zinc/19/40/10/572194010.db2.gz BLTLYHCGVGYRHK-GWCFXTLKSA-N 0 0 190.286 3.446 10 30 AGEERN CC[C@H](C)c1ccc([C@@]2(C)CO2)cc1 36156636 572194680 /nfs/dbraw/zinc/19/46/80/572194680.db2.gz BLTLYHCGVGYRHK-GXFFZTMASA-N 0 0 190.286 3.446 10 30 AGEERN CC[C@@H](C)c1ccc([C@]2(C)CO2)cc1 36156630 572195179 /nfs/dbraw/zinc/19/51/79/572195179.db2.gz BLTLYHCGVGYRHK-MFKMUULPSA-N 0 0 190.286 3.446 10 30 AGEERN CC[C@H](C#N)c1ccc(C)c(C)c1 19728885 572196371 /nfs/dbraw/zinc/19/63/71/572196371.db2.gz OSSGBZDPPYSHCS-LLVKDONJSA-N 0 0 173.259 3.321 10 30 AGEERN Cc1ccc(CCC#N)cc1Cl 36203808 572197172 /nfs/dbraw/zinc/19/71/72/572197172.db2.gz IAKYESRXMQXIHO-UHFFFAOYSA-N 0 0 179.650 3.105 10 30 AGEERN CC(C)[C@H](C#N)c1cccs1 19728909 572196927 /nfs/dbraw/zinc/19/69/27/572196927.db2.gz WJIGPJQNSADFEI-QMMMGPOBSA-N 0 0 165.261 3.011 10 30 AGEERN CC[C@@H](C#N)c1ccc(C)c(C)c1 19728884 572196949 /nfs/dbraw/zinc/19/69/49/572196949.db2.gz OSSGBZDPPYSHCS-NSHDSACASA-N 0 0 173.259 3.321 10 30 AGEERN Cc1cc([C@@H](C#N)C(C)C)ccc1F 19728929 572197182 /nfs/dbraw/zinc/19/71/82/572197182.db2.gz PGYBTOSGJYZLCH-NSHDSACASA-N 0 0 191.249 3.397 10 30 AGEERN Cc1ccc([C@H](C#N)C2CC2)cc1C 19728951 572197026 /nfs/dbraw/zinc/19/70/26/572197026.db2.gz RGVLBCBPAFQXDG-CYBMUJFWSA-N 0 0 185.270 3.321 10 30 AGEERN C[C@H](C#N)c1ccc2c(c1)CCCC2 19728857 572197291 /nfs/dbraw/zinc/19/72/91/572197291.db2.gz DCDOAWHHNUILHP-SNVBAGLBSA-N 0 0 185.270 3.192 10 30 AGEERN CCc1ccc([C@@H](C#N)C2CC2)cc1 19728944 572197487 /nfs/dbraw/zinc/19/74/87/572197487.db2.gz GRHNHRZUMLMMLC-CYBMUJFWSA-N 0 0 185.270 3.266 10 30 AGEERN Cc1ccc([C@H](C#N)C2CC2)cc1 19728943 572197501 /nfs/dbraw/zinc/19/75/01/572197501.db2.gz YBRYHXHODCAZLM-LBPRGKRZSA-N 0 0 171.243 3.012 10 30 AGEERN Cc1cc([C@H](C#N)C(C)C)ccc1F 19728928 572197512 /nfs/dbraw/zinc/19/75/12/572197512.db2.gz PGYBTOSGJYZLCH-LLVKDONJSA-N 0 0 191.249 3.397 10 30 AGEERN Cc1ccc(C)c([C@H](C#N)C2CC2)c1 19728953 572197587 /nfs/dbraw/zinc/19/75/87/572197587.db2.gz XQERFLJHHCIBJG-CYBMUJFWSA-N 0 0 185.270 3.321 10 30 AGEERN CC[C@H](C#N)c1ccc(C)cc1 19728877 572197634 /nfs/dbraw/zinc/19/76/34/572197634.db2.gz QDKMTOXKMLVUOS-SNVBAGLBSA-N 0 0 159.232 3.012 10 30 AGEERN CCc1ccc([C@H](C#N)C2CC2)cc1 19728945 572197772 /nfs/dbraw/zinc/19/77/72/572197772.db2.gz GRHNHRZUMLMMLC-ZDUSSCGKSA-N 0 0 185.270 3.266 10 30 AGEERN CC[C@@H](C#N)c1ccc(C)cc1 19728876 572197841 /nfs/dbraw/zinc/19/78/41/572197841.db2.gz QDKMTOXKMLVUOS-JTQLQIEISA-N 0 0 159.232 3.012 10 30 AGEERN CC[C@@H](C#N)c1cc(C)ccc1C 19728886 572197871 /nfs/dbraw/zinc/19/78/71/572197871.db2.gz LXGHDVMDXFPMJT-NSHDSACASA-N 0 0 173.259 3.321 10 30 AGEERN CC(C)[C@@H](C#N)c1cccs1 19728908 572197873 /nfs/dbraw/zinc/19/78/73/572197873.db2.gz WJIGPJQNSADFEI-MRVPVSSYSA-N 0 0 165.261 3.011 10 30 AGEERN CC[C@@H](C#N)c1ccc(OC)c(C)c1 19728898 572198230 /nfs/dbraw/zinc/19/82/30/572198230.db2.gz PACRJXZQTQGJIC-JTQLQIEISA-N 0 0 189.258 3.021 10 30 AGEERN CC[C@H](C#N)c1cc(C)ccc1C 19728887 572198243 /nfs/dbraw/zinc/19/82/43/572198243.db2.gz LXGHDVMDXFPMJT-LLVKDONJSA-N 0 0 173.259 3.321 10 30 AGEERN CCc1ccc([C@@H](C#N)CC)cc1 19728879 572198317 /nfs/dbraw/zinc/19/83/17/572198317.db2.gz PQTVSDYOOZSRCO-LLVKDONJSA-N 0 0 173.259 3.266 10 30 AGEERN CC[C@H](C#N)c1ccc(OC)c(C)c1 19728899 572198489 /nfs/dbraw/zinc/19/84/89/572198489.db2.gz PACRJXZQTQGJIC-SNVBAGLBSA-N 0 0 189.258 3.021 10 30 AGEERN CC[C@@H](C#N)c1cc(C)ccc1OC 19728900 572198581 /nfs/dbraw/zinc/19/85/81/572198581.db2.gz NLGGISMROJDGCW-JTQLQIEISA-N 0 0 189.258 3.021 10 30 AGEERN CC[C@H](C#N)c1cc(C)ccc1OC 19728901 572198584 /nfs/dbraw/zinc/19/85/84/572198584.db2.gz NLGGISMROJDGCW-SNVBAGLBSA-N 0 0 189.258 3.021 10 30 AGEERN CC[C@H](C#N)c1ccc(F)c(C)c1 19728897 572198914 /nfs/dbraw/zinc/19/89/14/572198914.db2.gz KHNMZHWUSJCNIB-SECBINFHSA-N 0 0 177.222 3.151 10 30 AGEERN Cc1ccc([C@@H](C#N)C2CC2)cc1 19728942 572198944 /nfs/dbraw/zinc/19/89/44/572198944.db2.gz YBRYHXHODCAZLM-GFCCVEGCSA-N 0 0 171.243 3.012 10 30 AGEERN CC(C)[C@H](C#N)c1ccc(F)cc1 19728923 572198949 /nfs/dbraw/zinc/19/89/49/572198949.db2.gz UBVYWGWCYREBNC-NSHDSACASA-N 0 0 177.222 3.089 10 30 AGEERN CCCCCN(C(C)C)[C@H](C#N)CC 43556750 572199822 /nfs/dbraw/zinc/19/98/22/572199822.db2.gz JBGFRCAEGAWLKV-LBPRGKRZSA-N 0 0 196.338 3.189 10 30 AGEERN CC[C@H](C#N)Oc1ccccc1Cl 43557000 572199901 /nfs/dbraw/zinc/19/99/01/572199901.db2.gz YFYSBTHXCWEVLH-MRVPVSSYSA-N 0 0 195.649 3.021 10 30 AGEERN CC[C@@H](C#N)Oc1cccc(Cl)c1 43557033 572200082 /nfs/dbraw/zinc/20/00/82/572200082.db2.gz QMYQSRPXTRZIJE-VIFPVBQESA-N 0 0 195.649 3.021 10 30 AGEERN CC[C@H](C#N)Oc1cccc(Cl)c1 43557034 572200670 /nfs/dbraw/zinc/20/06/70/572200670.db2.gz QMYQSRPXTRZIJE-SECBINFHSA-N 0 0 195.649 3.021 10 30 AGEERN CC[C@@H](C#N)Oc1ccccc1Cl 43556998 572200711 /nfs/dbraw/zinc/20/07/11/572200711.db2.gz YFYSBTHXCWEVLH-QMMMGPOBSA-N 0 0 195.649 3.021 10 30 AGEERN C=C(Cl)COc1ccccc1CC 70233659 572201191 /nfs/dbraw/zinc/20/11/91/572201191.db2.gz BJFNNOHULXCCDH-UHFFFAOYSA-N 0 0 196.677 3.380 10 30 AGEERN C=C(C)COc1ccccc1CC 70233561 572201758 /nfs/dbraw/zinc/20/17/58/572201758.db2.gz IPQLADQKTXIOJH-UHFFFAOYSA-N 0 0 176.259 3.204 10 30 AGEERN C=CCc1cccc2occc12 140388699 572203618 /nfs/dbraw/zinc/20/36/18/572203618.db2.gz NNTZXIYWAWTANT-UHFFFAOYSA-N 0 0 158.200 3.161 10 30 AGEERN C=C(C)CCOc1ccc(F)cc1 167996604 572205512 /nfs/dbraw/zinc/20/55/12/572205512.db2.gz ZJBRIGCGONBJSB-UHFFFAOYSA-N 0 0 180.222 3.171 10 30 AGEERN C[C@H](CC=O)c1cc2ccccc2o1 140392942 572206132 /nfs/dbraw/zinc/20/61/32/572206132.db2.gz CWKZNIRGOODKOV-SECBINFHSA-N 0 0 188.226 3.125 10 30 AGEERN CC(C)=C=C1C(=O)CCCC1(C)C 36420068 572207099 /nfs/dbraw/zinc/20/70/99/572207099.db2.gz PMBTWRADQONGTE-UHFFFAOYSA-N 0 0 178.275 3.257 10 30 AGEERN CC(C)C(C)(C)SCCCC#N 393353989 572207629 /nfs/dbraw/zinc/20/76/29/572207629.db2.gz GCIUVCZUDWKHOI-UHFFFAOYSA-N 0 0 185.336 3.458 10 30 AGEERN C=C(C)[C@@H]1CC=C([C@H]2CC[C@@H]2O)CC1 196208320 572207860 /nfs/dbraw/zinc/20/78/60/572207860.db2.gz QQYDKAKXACENCK-RTXFEEFZSA-N 0 0 192.302 3.060 10 30 AGEERN C=C[C@]1(C)CCC(C(C)C)=CC1=O 36438166 572208455 /nfs/dbraw/zinc/20/84/55/572208455.db2.gz LBVNUPLDBJPZMN-GFCCVEGCSA-N 0 0 178.275 3.124 10 30 AGEERN C=C(C)[C@@H]1CC=C([C@@H]2CC[C@@H]2O)CC1 196208309 572208817 /nfs/dbraw/zinc/20/88/17/572208817.db2.gz QQYDKAKXACENCK-WXHSDQCUSA-N 0 0 192.302 3.060 10 30 AGEERN CC(C)=CCCC1=CC(=O)[C@H](C)C1 36436997 572209065 /nfs/dbraw/zinc/20/90/65/572209065.db2.gz ZTZHQMPUVASMPC-SNVBAGLBSA-N 0 0 178.275 3.268 10 30 AGEERN CC1=C(CC(C)(C)C=O)[C@H](C)CC1 36420104 572209546 /nfs/dbraw/zinc/20/95/46/572209546.db2.gz SMTGQRDDUXRJAU-SECBINFHSA-N 0 0 180.291 3.348 10 30 AGEERN C=CCC[C@@H]1C(=O)C=CCC[C@@H]1C 36438167 572209664 /nfs/dbraw/zinc/20/96/64/572209664.db2.gz HDKBTQATAQJNCD-QWRGUYRKSA-N 0 0 178.275 3.124 10 30 AGEERN C[C@]12C=C[C@@](C)(CC=O)[C@@]1(C)CCC2 36459338 572211403 /nfs/dbraw/zinc/21/14/03/572211403.db2.gz AXUHCPWTGHFXKP-AVGNSLFASA-N 0 0 192.302 3.348 10 30 AGEERN C[C@@H]1CCC[C@H]([C@H](C)CC=O)C1 140405446 572211945 /nfs/dbraw/zinc/21/19/45/572211945.db2.gz FCSIKEIWTRSJSZ-MXWKQRLJSA-N 0 0 168.280 3.038 10 30 AGEERN CC1=CC2=C(C)CCC[C@]2(C)CC1=O 43762381 572212042 /nfs/dbraw/zinc/21/20/42/572212042.db2.gz JIEWVMXBCVQKBS-CYBMUJFWSA-N 0 0 190.286 3.412 10 30 AGEERN C=C[C@@]1(C)C(=O)CC12CCCCC2 196471957 572212378 /nfs/dbraw/zinc/21/23/78/572212378.db2.gz UHIQQLLZOPCDOA-NSHDSACASA-N 0 0 178.275 3.102 10 30 AGEERN O=C1CCCC/C=C/C2=C1CCC2 36466572 572214058 /nfs/dbraw/zinc/21/40/58/572214058.db2.gz WMNGLPYRDQFUBN-ZZXKWVIFSA-N 0 0 176.259 3.166 10 30 AGEERN C[C@H](CC#N)C1CCCCC1 36466245 572214199 /nfs/dbraw/zinc/21/41/99/572214199.db2.gz UAZVBKVLXSUGTK-SECBINFHSA-N 0 0 151.253 3.116 10 30 AGEERN O=C1CCC/C1=C\C1CCCCC1 36466598 572214328 /nfs/dbraw/zinc/21/43/28/572214328.db2.gz PHTAEOVETPGNJC-PKNBQFBNSA-N 0 0 178.275 3.246 10 30 AGEERN Cc1ccc(OCCCS)c(C)c1 41207411 572214388 /nfs/dbraw/zinc/21/43/88/572214388.db2.gz JVILMWJMVMPMAI-UHFFFAOYSA-N 0 0 196.315 3.002 10 30 AGEERN C=C[C@]1(C)C(=O)CC12CCCCC2 196471966 572214558 /nfs/dbraw/zinc/21/45/58/572214558.db2.gz UHIQQLLZOPCDOA-LLVKDONJSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@]1(CC)C(=O)CC12CCCC2 196472059 572214728 /nfs/dbraw/zinc/21/47/28/572214728.db2.gz QONXITJVBVCKEM-LBPRGKRZSA-N 0 0 178.275 3.102 10 30 AGEERN C=C1CCCc2cccc(OC)c21 221391983 572215002 /nfs/dbraw/zinc/21/50/02/572215002.db2.gz MWDQGRAJTJBNSI-UHFFFAOYSA-N 0 0 174.243 3.045 10 30 AGEERN CC(C)c1ccccc1OCCS 41207408 572215493 /nfs/dbraw/zinc/21/54/93/572215493.db2.gz MDQAASMZYYNVII-UHFFFAOYSA-N 0 0 196.315 3.119 10 30 AGEERN C=C[C@@]1(CC)C(=O)CC12CCCC2 196472050 572215876 /nfs/dbraw/zinc/21/58/76/572215876.db2.gz QONXITJVBVCKEM-GFCCVEGCSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1ccc(OCCCS)cc1C 41207413 572216081 /nfs/dbraw/zinc/21/60/81/572216081.db2.gz HSJNJUWJHWGBQM-UHFFFAOYSA-N 0 0 196.315 3.002 10 30 AGEERN Cc1cccc(OCCCS)c1C 41207412 572216118 /nfs/dbraw/zinc/21/61/18/572216118.db2.gz QBEZGGRIELOTNU-UHFFFAOYSA-N 0 0 196.315 3.002 10 30 AGEERN C=CCCCSC(C)(C)C 196205615 572216252 /nfs/dbraw/zinc/21/62/52/572216252.db2.gz WJXDVNQBIXOMOO-UHFFFAOYSA-N 0 0 158.310 3.484 10 30 AGEERN CC(C)c1ccc(OCCS)cc1 41207410 572216275 /nfs/dbraw/zinc/21/62/75/572216275.db2.gz SQEZSNYBOXJYEE-UHFFFAOYSA-N 0 0 196.315 3.119 10 30 AGEERN C=CC[C@@H](C)Nc1ccccc1C 140439736 572216426 /nfs/dbraw/zinc/21/64/26/572216426.db2.gz YBRJPCAKZIVAOR-LLVKDONJSA-N 0 0 175.275 3.372 10 30 AGEERN C=CC[C@H](C)Nc1ccccc1C 140439578 572216750 /nfs/dbraw/zinc/21/67/50/572216750.db2.gz YBRJPCAKZIVAOR-NSHDSACASA-N 0 0 175.275 3.372 10 30 AGEERN CC1(C)CC(=O)C2=CCC[C@@]2(C)C1 140420828 572217525 /nfs/dbraw/zinc/21/75/25/572217525.db2.gz STGXMZNIVQQSPY-LBPRGKRZSA-N 0 0 178.275 3.102 10 30 AGEERN O=CCCC/C=C\Cc1ccccc1 113116165 572217531 /nfs/dbraw/zinc/21/75/31/572217531.db2.gz LUOVKJRMKRIVOT-DJWKRKHSSA-N 0 0 188.270 3.155 10 30 AGEERN CC1(C)CC(=O)C2=CCC[C@]2(C)C1 140420655 572217565 /nfs/dbraw/zinc/21/75/65/572217565.db2.gz STGXMZNIVQQSPY-GFCCVEGCSA-N 0 0 178.275 3.102 10 30 AGEERN O=CCCC/C=C/Cc1ccccc1 113116167 572218199 /nfs/dbraw/zinc/21/81/99/572218199.db2.gz LUOVKJRMKRIVOT-GORDUTHDSA-N 0 0 188.270 3.155 10 30 AGEERN C=CCCC[C@H](O)c1cc(C)cs1 393474434 572218940 /nfs/dbraw/zinc/21/89/40/572218940.db2.gz AZDNLDVWTOPLFZ-JTQLQIEISA-N 0 0 196.315 3.446 10 30 AGEERN O=CCCCC/C=C/c1ccccc1 113117400 572219133 /nfs/dbraw/zinc/21/91/33/572219133.db2.gz RBHRMAROHVKHPB-WEVVVXLNSA-N 0 0 188.270 3.459 10 30 AGEERN CC[C@H](CC#N)C(=O)[C@H](C)CC(C)C 300986639 572220455 /nfs/dbraw/zinc/22/04/55/572220455.db2.gz UXNLTJFMJKSYFZ-GHMZBOCLSA-N 0 0 195.306 3.178 10 30 AGEERN CC(C)(C)C#CCC[C@H](O)C(C)(C)C 300752398 572220514 /nfs/dbraw/zinc/22/05/14/572220514.db2.gz LNAUBSFUMZTVBW-NSHDSACASA-N 0 0 196.334 3.223 10 30 AGEERN CC[C@@H](CC#N)C(=O)[C@H](C)CC(C)C 300986640 572221710 /nfs/dbraw/zinc/22/17/10/572221710.db2.gz UXNLTJFMJKSYFZ-MNOVXSKESA-N 0 0 195.306 3.178 10 30 AGEERN Cc1ccc(O)c2c1[C@H](C)C[C@@H]2S 20476508 572221743 /nfs/dbraw/zinc/22/17/43/572221743.db2.gz MDCBFUJJCQRQPI-APPZFPTMSA-N 0 0 194.299 3.179 10 30 AGEERN CC(C)(C)C#CC[C@@H]1CCCC(=O)C1 300718172 572223796 /nfs/dbraw/zinc/22/37/96/572223796.db2.gz ADZGNDJHFCBCIK-NSHDSACASA-N 0 0 192.302 3.185 10 30 AGEERN CC[C@@H](CC#N)C(=O)[C@@H](C)CC(C)C 300986641 572222393 /nfs/dbraw/zinc/22/23/93/572222393.db2.gz UXNLTJFMJKSYFZ-QWRGUYRKSA-N 0 0 195.306 3.178 10 30 AGEERN CC[C@H](CC#N)C(=O)[C@@H](C)CC(C)C 300986642 572222922 /nfs/dbraw/zinc/22/29/22/572222922.db2.gz UXNLTJFMJKSYFZ-WDEREUQCSA-N 0 0 195.306 3.178 10 30 AGEERN CCCC(C#N)(CCC)SC 83484163 572223315 /nfs/dbraw/zinc/22/33/15/572223315.db2.gz QSNANZUSWUWMAA-UHFFFAOYSA-N 0 0 171.309 3.212 10 30 AGEERN Cc1ccc(O)c2c1[C@H](C)C[C@H]2S 20476506 572223357 /nfs/dbraw/zinc/22/33/57/572223357.db2.gz MDCBFUJJCQRQPI-VXNVDRBHSA-N 0 0 194.299 3.179 10 30 AGEERN Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2S 20476509 572223549 /nfs/dbraw/zinc/22/35/49/572223549.db2.gz MDCBFUJJCQRQPI-CBAPKCEASA-N 0 0 194.299 3.179 10 30 AGEERN C/C=C(/CC)C(=O)c1ccc(F)cc1 234113768 572223704 /nfs/dbraw/zinc/22/37/04/572223704.db2.gz ORGALRCGYXZUAN-OQFOIZHKSA-N 0 0 192.233 3.365 10 30 AGEERN CCCC1CC(C#N)(SCC)C1 83484371 572224053 /nfs/dbraw/zinc/22/40/53/572224053.db2.gz DSPNAXAJDJCOBW-UHFFFAOYSA-N 0 0 183.320 3.212 10 30 AGEERN CC(C)c1ccc(C#N)cc1Cl 113138825 572224121 /nfs/dbraw/zinc/22/41/21/572224121.db2.gz MDGXTXIWKKHKGQ-UHFFFAOYSA-N 0 0 179.650 3.335 10 30 AGEERN C/C=C(/CC)C(=O)c1cccc(F)c1 234114152 572224464 /nfs/dbraw/zinc/22/44/64/572224464.db2.gz SSBFUAUVBWHSNF-OQFOIZHKSA-N 0 0 192.233 3.365 10 30 AGEERN C/C=C(/CC)C(=O)c1ccsc1 234114872 572225248 /nfs/dbraw/zinc/22/52/48/572225248.db2.gz RXAROFJOXMZQII-BAQGIRSFSA-N 0 0 180.272 3.287 10 30 AGEERN C=C[C@@H](C)Nc1cccc(CC)c1 234119046 572225533 /nfs/dbraw/zinc/22/55/33/572225533.db2.gz JKEMERIUSIWDTO-SNVBAGLBSA-N 0 0 175.275 3.235 10 30 AGEERN C=CCCCC(=O)CSCCC 83486808 572225583 /nfs/dbraw/zinc/22/55/83/572225583.db2.gz PYAHHLYHIFUNSC-UHFFFAOYSA-N 0 0 186.320 3.055 10 30 AGEERN C=C[C@H](C)Nc1cccc(CC)c1 234118657 572225661 /nfs/dbraw/zinc/22/56/61/572225661.db2.gz JKEMERIUSIWDTO-JTQLQIEISA-N 0 0 175.275 3.235 10 30 AGEERN CCCSC1(C#N)CC(C(C)C)C1 83486559 572225977 /nfs/dbraw/zinc/22/59/77/572225977.db2.gz ZASKLEYHJQQBSA-UHFFFAOYSA-N 0 0 197.347 3.458 10 30 AGEERN C=CCCCC(=O)CSC(C)C 83488562 572226395 /nfs/dbraw/zinc/22/63/95/572226395.db2.gz SUDIHBYLKNGJFA-UHFFFAOYSA-N 0 0 186.320 3.053 10 30 AGEERN CCCSC(C#N)(CC)CC 83486565 572226457 /nfs/dbraw/zinc/22/64/57/572226457.db2.gz IYOBNSFZCMJIKT-UHFFFAOYSA-N 0 0 171.309 3.212 10 30 AGEERN C[C@H]1C(=O)CC[C@@H]1CC#CC(C)(C)C 300766220 572226801 /nfs/dbraw/zinc/22/68/01/572226801.db2.gz OUKMVMGGVZKDNB-MNOVXSKESA-N 0 0 192.302 3.041 10 30 AGEERN CCCSC1(C#N)CC(CC)C1 83486566 572227001 /nfs/dbraw/zinc/22/70/01/572227001.db2.gz DDSSGCNIJYJEBH-UHFFFAOYSA-N 0 0 183.320 3.212 10 30 AGEERN C=C[C@@H](C)OC(=O)CCCCCC 221528083 572227507 /nfs/dbraw/zinc/22/75/07/572227507.db2.gz JYMXAVXQZXCBSE-SNVBAGLBSA-N 0 0 184.279 3.075 10 30 AGEERN CCC/C=C\C(=O)C(CC)CC 211508666 572228265 /nfs/dbraw/zinc/22/82/65/572228265.db2.gz SFCCFHSGURXYKD-HJWRWDBZSA-N 0 0 168.280 3.348 10 30 AGEERN CC(C)CC(=O)CCC#CC(C)(C)C 300784116 572228628 /nfs/dbraw/zinc/22/86/28/572228628.db2.gz SAIHPDQJEFNQOT-UHFFFAOYSA-N 0 0 194.318 3.431 10 30 AGEERN CCC1CC(C#N)(SCC(C)C)C1 83491231 572228755 /nfs/dbraw/zinc/22/87/55/572228755.db2.gz DNISCRGNJVDOKK-UHFFFAOYSA-N 0 0 197.347 3.458 10 30 AGEERN CCC(C#N)(CC)SCC(C)C 83491230 572228866 /nfs/dbraw/zinc/22/88/66/572228866.db2.gz WDGWPADYFZCUSP-UHFFFAOYSA-N 0 0 185.336 3.458 10 30 AGEERN C=CCC/C=C\[C@@H](CC)CC=O 221507001 572229123 /nfs/dbraw/zinc/22/91/23/572229123.db2.gz FMDRJLYVYWAGGY-SKVAFPRGSA-N 0 0 166.264 3.124 10 30 AGEERN C/C=C(/CCCCCCC)C(=O)NC 221592874 572229731 /nfs/dbraw/zinc/22/97/31/572229731.db2.gz YEAKNRZOCUTHKX-WZUFQYTHSA-N 0 0 197.322 3.039 10 30 AGEERN CC(=O)[C@H](CC#CC(C)(C)C)C(C)C 300718353 572230010 /nfs/dbraw/zinc/23/00/10/572230010.db2.gz AHRTVZYFHOEQDP-GFCCVEGCSA-N 0 0 194.318 3.287 10 30 AGEERN CCCCCCC[C@@H]1C[C@H]1C=O 211609792 572230348 /nfs/dbraw/zinc/23/03/48/572230348.db2.gz FXFABNAQQWCBRR-MNOVXSKESA-N 0 0 168.280 3.182 10 30 AGEERN C=C(C)[C@@H](O)c1cccc(Cl)c1C 220567697 572232461 /nfs/dbraw/zinc/23/24/61/572232461.db2.gz NKVPHOOZVCFQIS-LLVKDONJSA-N 0 0 196.677 3.258 10 30 AGEERN CCCCCCCCC=O 113180813 572232476 /nfs/dbraw/zinc/23/24/76/572232476.db2.gz XKBCNTPVQJGJPY-HJWRWDBZSA-N 0 0 142.242 3.419 10 30 AGEERN C=CCC[C@@H]1CCC(F)(F)C1 300796134 572233164 /nfs/dbraw/zinc/23/31/64/572233164.db2.gz ZWMTXKBWEUXZQP-MRVPVSSYSA-N 0 0 160.207 3.388 10 30 AGEERN CC[C@H](CC#N)Nc1ccccc1C 36987547 572232808 /nfs/dbraw/zinc/23/28/08/572232808.db2.gz DGKMJWNMDRBHDC-LLVKDONJSA-N 0 0 188.274 3.099 10 30 AGEERN CC[C@@H](CC#N)Nc1ccccc1C 36987546 572233092 /nfs/dbraw/zinc/23/30/92/572233092.db2.gz DGKMJWNMDRBHDC-NSHDSACASA-N 0 0 188.274 3.099 10 30 AGEERN C=CCCC(=O)CS[C@@H](C)CC 83498292 572233933 /nfs/dbraw/zinc/23/39/33/572233933.db2.gz KJMSCHBNNHOKPF-VIFPVBQESA-N 0 0 186.320 3.053 10 30 AGEERN C=CCCC(=O)CSC1CCCC1 83500399 572233997 /nfs/dbraw/zinc/23/39/97/572233997.db2.gz ASAJSKFURJCJDO-UHFFFAOYSA-N 0 0 198.331 3.198 10 30 AGEERN C=CCC(=O)CSC1CCCCC1 83501046 572234068 /nfs/dbraw/zinc/23/40/68/572234068.db2.gz HJVAATSGKNZEJW-UHFFFAOYSA-N 0 0 198.331 3.198 10 30 AGEERN C=C[C@@H](C)C[C@@H](O)C1CCCCC1 222273397 572235891 /nfs/dbraw/zinc/23/58/91/572235891.db2.gz MKBOGXBHBAXIJU-ZYHUDNBSSA-N 0 0 182.307 3.140 10 30 AGEERN CCC(C)(C)[C@@H](O)CC#CC(C)(C)C 300719550 572235122 /nfs/dbraw/zinc/23/51/22/572235122.db2.gz AZJZLRDGPZYRRX-NSHDSACASA-N 0 0 196.334 3.223 10 30 AGEERN Cc1ccc(C2(C#N)CC(C)C2)cc1C 70527841 572235938 /nfs/dbraw/zinc/23/59/38/572235938.db2.gz XBVHPGHWTZRPST-UHFFFAOYSA-N 0 0 199.297 3.495 10 30 AGEERN Cc1cc(C)cc(C2(C#N)CC(C)C2)c1 70527838 572236125 /nfs/dbraw/zinc/23/61/25/572236125.db2.gz LILGCLOTJGCKRV-UHFFFAOYSA-N 0 0 199.297 3.495 10 30 AGEERN CC[C@@H](CC#CC(C)(C)C)C(C)=O 300768228 572236143 /nfs/dbraw/zinc/23/61/43/572236143.db2.gz PDKBYALNLZTOHA-NSHDSACASA-N 0 0 180.291 3.041 10 30 AGEERN CCCCN([C@@H](C)CC)[C@H](C#N)CC 43556771 572236815 /nfs/dbraw/zinc/23/68/15/572236815.db2.gz PRLMUOODAOSGMW-RYUDHWBXSA-N 0 0 196.338 3.189 10 30 AGEERN CCCCN([C@H](C#N)CC)[C@H](C)CC 43556773 572238729 /nfs/dbraw/zinc/23/87/29/572238729.db2.gz PRLMUOODAOSGMW-NEPJUHHUSA-N 0 0 196.338 3.189 10 30 AGEERN C=CCCCNc1cccc(OC)c1 70591456 572240225 /nfs/dbraw/zinc/24/02/25/572240225.db2.gz DUSFJVAEPJPFHS-UHFFFAOYSA-N 0 0 191.274 3.073 10 30 AGEERN C=CCCCNc1ccc(F)cc1F 70591412 572240371 /nfs/dbraw/zinc/24/03/71/572240371.db2.gz AGEXAEVNMHTRGF-UHFFFAOYSA-N 0 0 197.228 3.343 10 30 AGEERN C=CCCNc1cccc(CC)c1 70591437 572240632 /nfs/dbraw/zinc/24/06/32/572240632.db2.gz CTVHKAKNLBVJCV-UHFFFAOYSA-N 0 0 175.275 3.237 10 30 AGEERN C=CC[C@@H]1C[C@@H](CCC)CC[C@H]1O 44470209 572242393 /nfs/dbraw/zinc/24/23/93/572242393.db2.gz BAAIXNSODKULJT-QJPTWQEYSA-N 0 0 182.307 3.140 10 30 AGEERN C=CC[C@@H]1C[C@H](CCC)CC[C@H]1O 44470206 572243019 /nfs/dbraw/zinc/24/30/19/572243019.db2.gz BAAIXNSODKULJT-IJLUTSLNSA-N 0 0 182.307 3.140 10 30 AGEERN C=CCc1cccc(C/C=C\C)c1O 223337377 572245919 /nfs/dbraw/zinc/24/59/19/572245919.db2.gz HSPRSCCSXHLTNL-HYXAFXHYSA-N 0 0 188.270 3.239 10 30 AGEERN C/C=C/C=C\CCCC1=CC(=O)C1 223545429 572247319 /nfs/dbraw/zinc/24/73/19/572247319.db2.gz RSLCTWJTHPNUGD-IAROGAJJSA-N 0 0 176.259 3.188 10 30 AGEERN CC(=O)/C=C/C=C\c1ccc(C)cc1 224234222 572249251 /nfs/dbraw/zinc/24/92/51/572249251.db2.gz IJXNYNPDPIEDLE-UZNMPDEFSA-N 0 0 186.254 3.153 10 30 AGEERN C=C(C)[C@H]1CC[C@@]1(CO)CC=C(C)C 224238673 572249589 /nfs/dbraw/zinc/24/95/89/572249589.db2.gz DSUMELCFMGXASD-CHWSQXEVSA-N 0 0 194.318 3.308 10 30 AGEERN C=CCCC/C=C(\C(C)C)[C@@H](C)O 224405009 572251328 /nfs/dbraw/zinc/25/13/28/572251328.db2.gz NLEVQFDDLRGGBO-LWMMSDEHSA-N 0 0 182.307 3.306 10 30 AGEERN C=C=C(CC=O)CCCCCC 238197949 572327718 /nfs/dbraw/zinc/32/77/18/572327718.db2.gz XNEORYKRWFLFMW-UHFFFAOYSA-N 0 0 166.264 3.257 10 30 AGEERN CCCCCCC#C[C@H](O)C(C)(C)C 238193840 572326905 /nfs/dbraw/zinc/32/69/05/572326905.db2.gz FJFPASYMBGVHKC-LBPRGKRZSA-N 0 0 196.334 3.367 10 30 AGEERN C=C[C@](C)(C#CCCCCCC)CO 238194098 572326970 /nfs/dbraw/zinc/32/69/70/572326970.db2.gz JCQAXHKCGCEPTP-CYBMUJFWSA-N 0 0 194.318 3.145 10 30 AGEERN CCCCCCC(=O)C=C1CC1 238195482 572327100 /nfs/dbraw/zinc/32/71/00/572327100.db2.gz IQLIFYWJJYCFLW-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN C=CC/C(C)=C/[C@@H](O)CCCC 307975476 572327161 /nfs/dbraw/zinc/32/71/61/572327161.db2.gz FZQYFZLQUNQUJD-USKTWTLRSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCCCC(=O)C[C@@H](C)CC=O 238195868 572327255 /nfs/dbraw/zinc/32/72/55/572327255.db2.gz DBFIKWYVSMOZDU-NSHDSACASA-N 0 0 198.306 3.141 10 30 AGEERN CCCCCCC(C)(C)[NH2+]CCC#N 238197717 572327740 /nfs/dbraw/zinc/32/77/40/572327740.db2.gz XNJAYQKGEAGRRY-UHFFFAOYSA-N 0 0 196.338 3.239 10 30 AGEERN CCCCCCC(=O)C[C@H](C)CC=O 238195989 572327853 /nfs/dbraw/zinc/32/78/53/572327853.db2.gz DBFIKWYVSMOZDU-LLVKDONJSA-N 0 0 198.306 3.141 10 30 AGEERN C=CCC[C@@H](O)C#CCCCCCC 238193895 572327863 /nfs/dbraw/zinc/32/78/63/572327863.db2.gz FBCVRCJMLFBUKT-CYBMUJFWSA-N 0 0 194.318 3.287 10 30 AGEERN C=CC[C@H](O)C/C(=C/CC)CC 307976760 572327963 /nfs/dbraw/zinc/32/79/63/572327963.db2.gz ISQOOYXDLRNDIH-HUYFXPKMSA-N 0 0 168.280 3.060 10 30 AGEERN C=C[C@@H]1Cc2cccc3c(N)ccc1c23 238615789 572328082 /nfs/dbraw/zinc/32/80/82/572328082.db2.gz PUGJVLWZVOSIBY-SECBINFHSA-N 0 0 195.265 3.248 10 30 AGEERN C=CC[C@@H](O)C/C(=C/CC)CC 307976761 572328200 /nfs/dbraw/zinc/32/82/00/572328200.db2.gz ISQOOYXDLRNDIH-PFEDMVJOSA-N 0 0 168.280 3.060 10 30 AGEERN C=CCC(CC)(CC=C)C(C)=O 238197364 572328384 /nfs/dbraw/zinc/32/83/84/572328384.db2.gz UOCGBVRCWZMLSC-UHFFFAOYSA-N 0 0 166.264 3.124 10 30 AGEERN CCC[C@H](C)CC1=CC(=O)CCC1 83534810 572328631 /nfs/dbraw/zinc/32/86/31/572328631.db2.gz BQSJDJMZBYQNMZ-JTQLQIEISA-N 0 0 180.291 3.492 10 30 AGEERN C=CCCCCC[C@@H](N)C(F)(F)F 236314265 572328692 /nfs/dbraw/zinc/32/86/92/572328692.db2.gz ZVVGBHBXIJOJHE-MRVPVSSYSA-N 0 0 195.228 3.013 10 30 AGEERN CCC[C@H](C)CC1=CC(=O)CC1 83547739 572328788 /nfs/dbraw/zinc/32/87/88/572328788.db2.gz OYUCWTLGDVAWMU-VIFPVBQESA-N 0 0 166.264 3.102 10 30 AGEERN CCC[C@@H](C)CC1=CC(=O)CCC1 83534809 572328852 /nfs/dbraw/zinc/32/88/52/572328852.db2.gz BQSJDJMZBYQNMZ-SNVBAGLBSA-N 0 0 180.291 3.492 10 30 AGEERN C=CCCCC1=C[C@@H](O)CC(C)(C)C1 83547096 572329009 /nfs/dbraw/zinc/32/90/09/572329009.db2.gz IVONFPVTLSCCCF-GFCCVEGCSA-N 0 0 194.318 3.450 10 30 AGEERN CCCCCCC/C=C/[C@@H](C)O 238198804 572329136 /nfs/dbraw/zinc/32/91/36/572329136.db2.gz JGFSMQNCDSUWBM-PBQZMEPESA-N 0 0 170.296 3.284 10 30 AGEERN CCCCCCC/C=C/[C@H](C)O 238198963 572329223 /nfs/dbraw/zinc/32/92/23/572329223.db2.gz JGFSMQNCDSUWBM-USKTWTLRSA-N 0 0 170.296 3.284 10 30 AGEERN C=C[C@H](O)/C=C/CCCCCCC 238198881 572329410 /nfs/dbraw/zinc/32/94/10/572329410.db2.gz WJVOAGUVFGFYLP-IIANPFDCSA-N 0 0 182.307 3.450 10 30 AGEERN CCC[C@@H](C)CC1=CC(=O)CC1 83547737 572329479 /nfs/dbraw/zinc/32/94/79/572329479.db2.gz OYUCWTLGDVAWMU-SECBINFHSA-N 0 0 166.264 3.102 10 30 AGEERN C=CCC(=O)C(CC)(CC)CC 238204547 572329706 /nfs/dbraw/zinc/32/97/06/572329706.db2.gz LISZUMZBUWEFHR-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN C=C(c1ccccc1)[C@@H](O)CC(C)C 238201862 572330159 /nfs/dbraw/zinc/33/01/59/572330159.db2.gz HGYIUPPQJVKPJU-ZDUSSCGKSA-N 0 0 190.286 3.107 10 30 AGEERN CCCCCC[C@@H](CC=O)C(=O)CC 238204799 572330170 /nfs/dbraw/zinc/33/01/70/572330170.db2.gz DNLXNLQHUVQAKE-NSHDSACASA-N 0 0 198.306 3.141 10 30 AGEERN C=CCCCC1=C[C@H](O)CC(C)(C)C1 83547098 572330196 /nfs/dbraw/zinc/33/01/96/572330196.db2.gz IVONFPVTLSCCCF-LBPRGKRZSA-N 0 0 194.318 3.450 10 30 AGEERN CCC(C)(C)C1CCC(C=O)CC1 60025485 572330674 /nfs/dbraw/zinc/33/06/74/572330674.db2.gz YLQKOLANMWUXLG-UHFFFAOYSA-N 0 0 182.307 3.428 10 30 AGEERN C=CCC/C=C\c1ccccc1N 307979119 572330743 /nfs/dbraw/zinc/33/07/43/572330743.db2.gz BRVOJLIEITVXPG-YVMONPNESA-N 0 0 173.259 3.248 10 30 AGEERN CC(C)=CC(=O)c1sccc1F 307051235 572331071 /nfs/dbraw/zinc/33/10/71/572331071.db2.gz MWZBHYCPHIWUKD-UHFFFAOYSA-N 0 0 184.235 3.036 10 30 AGEERN C=C[C@@]1(O)CCCC12CCCCC2 307048548 572331231 /nfs/dbraw/zinc/33/12/31/572331231.db2.gz PIEQPOOZNMLUTI-GFCCVEGCSA-N 0 0 180.291 3.038 10 30 AGEERN CCCCCCCC(CO)=C(F)F 238203506 572331486 /nfs/dbraw/zinc/33/14/86/572331486.db2.gz XDTVPADUHVOZNI-UHFFFAOYSA-N 0 0 192.249 3.490 10 30 AGEERN C=CCCC[C@@H](C)C(=O)C(C)C 238202288 572331814 /nfs/dbraw/zinc/33/18/14/572331814.db2.gz HFXYIBZBLDWWEB-SNVBAGLBSA-N 0 0 168.280 3.204 10 30 AGEERN CC/C=C\C(=O)c1ccc(Cl)cc1 210305236 572332306 /nfs/dbraw/zinc/33/23/06/572332306.db2.gz DPYWQIJCMIGBLK-ARJAWSKDSA-N 0 0 194.661 3.489 10 30 AGEERN CCCCCCCC(=O)C(C)(C)C=O 238201240 572332348 /nfs/dbraw/zinc/33/23/48/572332348.db2.gz DABNVMPKFMDVPK-UHFFFAOYSA-N 0 0 198.306 3.141 10 30 AGEERN C=C[C@H](O)C#CCCCCCCCC 238204526 572332793 /nfs/dbraw/zinc/33/27/93/572332793.db2.gz KUWSYOPMFOKGNK-ZDUSSCGKSA-N 0 0 194.318 3.287 10 30 AGEERN C=C[C@@H](O)C#CCCCCCCCC 238204583 572332803 /nfs/dbraw/zinc/33/28/03/572332803.db2.gz KUWSYOPMFOKGNK-CYBMUJFWSA-N 0 0 194.318 3.287 10 30 AGEERN CCCCCCCC(C)=C=CCO 238203424 572332914 /nfs/dbraw/zinc/33/29/14/572332914.db2.gz ODUOGFLQOXUCKG-UHFFFAOYSA-N 0 0 182.307 3.441 10 30 AGEERN CCCCCC[C@H](C=O)CCC#N 238204877 572332990 /nfs/dbraw/zinc/33/29/90/572332990.db2.gz VKQJFMPSYQWWCH-NSHDSACASA-N 0 0 181.279 3.076 10 30 AGEERN C=CCCCCC/C=C/C=C/CO 238630129 572333592 /nfs/dbraw/zinc/33/35/92/572333592.db2.gz PBKHGZXFYVRUJE-BNFZFUHLSA-N 0 0 180.291 3.228 10 30 AGEERN CCCCCCCCC(F)(F)CO 238205620 572333756 /nfs/dbraw/zinc/33/37/56/572333756.db2.gz BYFKOXRGWNDMOW-UHFFFAOYSA-N 0 0 194.265 3.365 10 30 AGEERN C=C(C)/C(C)=C/[C@@H](O)CCCC 307979381 572333779 /nfs/dbraw/zinc/33/37/79/572333779.db2.gz MFNDXFYUSXAWGX-UQSGXBNBSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCCC[C@@H](C=O)C(F)(F)F 238203945 572333886 /nfs/dbraw/zinc/33/38/86/572333886.db2.gz XDYBKBMWAPIXJA-QMMMGPOBSA-N 0 0 196.212 3.334 10 30 AGEERN C=C(C)[C@H](CCO)CCCCC 238209235 572336945 /nfs/dbraw/zinc/33/69/45/572336945.db2.gz RKEOCKBHNYOMDF-NSHDSACASA-N 0 0 170.296 3.141 10 30 AGEERN C=C=C(CO)CCCCCCCC 238205545 572333999 /nfs/dbraw/zinc/33/39/99/572333999.db2.gz MVLLLUVAURKIFW-UHFFFAOYSA-N 0 0 182.307 3.441 10 30 AGEERN C=C[C@H](CCO)CCCCCC 238205192 572334096 /nfs/dbraw/zinc/33/40/96/572334096.db2.gz ZXAOOWZICIDYNN-NSHDSACASA-N 0 0 170.296 3.141 10 30 AGEERN C=CCC(CC)(CC)[C@@H](O)C(C)C 238205872 572334181 /nfs/dbraw/zinc/33/41/81/572334181.db2.gz UPFBNRYJOSIXQX-NSHDSACASA-N 0 0 184.323 3.386 10 30 AGEERN C=C(C)[C@H](CO)CCCCCC 238205936 572334231 /nfs/dbraw/zinc/33/42/31/572334231.db2.gz RKSMWBVSYBRWEI-NSHDSACASA-N 0 0 170.296 3.141 10 30 AGEERN CCCCCC[C@@H](C=O)C(C)C 238203929 572334634 /nfs/dbraw/zinc/33/46/34/572334634.db2.gz FSCHVZBHZQOVKY-NSHDSACASA-N 0 0 170.296 3.428 10 30 AGEERN C=CCC(CC)(CC)[C@H](O)C(C)C 238205895 572334712 /nfs/dbraw/zinc/33/47/12/572334712.db2.gz UPFBNRYJOSIXQX-LLVKDONJSA-N 0 0 184.323 3.386 10 30 AGEERN CCCCC[C@@H](CC=O)SCC 238208598 572335356 /nfs/dbraw/zinc/33/53/56/572335356.db2.gz LCWLMSYEAFQEKB-JTQLQIEISA-N 0 0 188.336 3.277 10 30 AGEERN C=C[C@H](C(C)C)C(C)(C)C(C)=O 238206436 572335391 /nfs/dbraw/zinc/33/53/91/572335391.db2.gz NBUQWMRYVFLVGX-SNVBAGLBSA-N 0 0 168.280 3.060 10 30 AGEERN C#CCSCc1cc(C)ccc1C 307106110 572335862 /nfs/dbraw/zinc/33/58/62/572335862.db2.gz DNIJBHPDBYXAFI-UHFFFAOYSA-N 0 0 190.311 3.170 10 30 AGEERN C=C[C@H](CCCO)CCCCC 238209182 572335922 /nfs/dbraw/zinc/33/59/22/572335922.db2.gz COGGSUSGMPGVLM-NSHDSACASA-N 0 0 170.296 3.141 10 30 AGEERN C=C(CC)CC1=C[C@H](O)C[C@@H](C)C1 307149685 572336113 /nfs/dbraw/zinc/33/61/13/572336113.db2.gz SAHUJHZFGDKBRQ-CMPLNLGQSA-N 0 0 180.291 3.060 10 30 AGEERN CC(C)COc1ccc(CS)cc1 77296107 572336136 /nfs/dbraw/zinc/33/61/36/572336136.db2.gz UFTOGDMNSSJYJZ-UHFFFAOYSA-N 0 0 196.315 3.151 10 30 AGEERN FC(F)(F)C#C/C=C/c1ccccc1 307103042 572336265 /nfs/dbraw/zinc/33/62/65/572336265.db2.gz CSMCNRMGSOHQAT-XBXARRHUSA-N 0 0 196.171 3.266 10 30 AGEERN CC(C)[C@@H](C=O)[C@H](C)c1ccccc1 238207121 572336437 /nfs/dbraw/zinc/33/64/37/572336437.db2.gz PVHPOOMLDWRPQN-DGCLKSJQSA-N 0 0 190.286 3.261 10 30 AGEERN C=CCCCC1=C(C)C(=O)CCC1 238208368 572336859 /nfs/dbraw/zinc/33/68/59/572336859.db2.gz JAOISAXPZLEZAG-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN C=CCC[C@H](CCCCC)NC(C)=O 238208923 572337125 /nfs/dbraw/zinc/33/71/25/572337125.db2.gz QGCNMOCMNPVKEZ-GFCCVEGCSA-N 0 0 197.322 3.038 10 30 AGEERN CCCC[C@@H](CC)C[C@@H](C)C=O 238206337 572337252 /nfs/dbraw/zinc/33/72/52/572337252.db2.gz ZOSBWILBVFNNPL-GHMZBOCLSA-N 0 0 170.296 3.428 10 30 AGEERN C/C=C(\C)C#C[C@H](O)CCCCCC 238209112 572337476 /nfs/dbraw/zinc/33/74/76/572337476.db2.gz HXRYIWYLXLASAO-YQJFHSMKSA-N 0 0 194.318 3.287 10 30 AGEERN C=C[C@@H](C)CC[C@@H](C=O)C(C)C 238212738 572337528 /nfs/dbraw/zinc/33/75/28/572337528.db2.gz KTVXDGUSFUBYLU-MNOVXSKESA-N 0 0 168.280 3.060 10 30 AGEERN C=C(C#CCCCCCCCC)CO 238204368 572337543 /nfs/dbraw/zinc/33/75/43/572337543.db2.gz 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/nfs/dbraw/zinc/33/88/04/572338804.db2.gz CDDKSLJBCWBEMN-VXGBXAGGSA-N 0 0 198.306 3.093 10 30 AGEERN C=CC(CC)(CC)C[C@@H](O)C(C)C 238214331 572340804 /nfs/dbraw/zinc/34/08/04/572340804.db2.gz QGJSHCLGDWPJBG-LLVKDONJSA-N 0 0 184.323 3.386 10 30 AGEERN CCCC=C=CC(C)(C)CC=O 238212848 572338901 /nfs/dbraw/zinc/33/89/01/572338901.db2.gz UQDOVCWGCMMOJV-UHFFFAOYSA-N 0 0 166.264 3.113 10 30 AGEERN CCCC[C@@H](C=O)C[Si](C)(C)C 238214288 572340808 /nfs/dbraw/zinc/34/08/08/572340808.db2.gz DRTMMYILFGTYRA-JTQLQIEISA-N 0 0 186.371 3.330 10 30 AGEERN CCCCCCCCC[C@]1(C=O)CO1 238214711 572340810 /nfs/dbraw/zinc/34/08/10/572340810.db2.gz WNWNCNTUZPTGGW-LBPRGKRZSA-N 0 0 198.306 3.095 10 30 AGEERN CCC/C=C(/CC)C[C@H](C)C=O 238212056 572339458 /nfs/dbraw/zinc/33/94/58/572339458.db2.gz JCWLBKXMYXOIEZ-QBQSQJOESA-N 0 0 168.280 3.348 10 30 AGEERN C=C(C)[C@@H](O)CC/C(C)=C\CC 238215476 572339560 /nfs/dbraw/zinc/33/95/60/572339560.db2.gz YQOXNSWNKNDMDF-YAEJEKNGSA-N 0 0 168.280 3.060 10 30 AGEERN CCC(C=O)(CC)Cc1ccccc1 238214506 572339563 /nfs/dbraw/zinc/33/95/63/572339563.db2.gz XLELTVVKBVOQTB-UHFFFAOYSA-N 0 0 190.286 3.234 10 30 AGEERN C/C=C/[C@H](C=O)C/C=C/CCC 238214908 572339771 /nfs/dbraw/zinc/33/97/71/572339771.db2.gz OOLPJHZQKBNGRX-ZFVFCVDZSA-N 0 0 166.264 3.124 10 30 AGEERN CCC/C=C(/CC)C[C@@H](C)C=O 238212035 572339823 /nfs/dbraw/zinc/33/98/23/572339823.db2.gz JCWLBKXMYXOIEZ-PAKSIRSJSA-N 0 0 168.280 3.348 10 30 AGEERN C=C(C)[C@H](C)[C@H](O)CCCCC 238215699 572340012 /nfs/dbraw/zinc/34/00/12/572340012.db2.gz CUMCGQXIYKVHEG-WDEREUQCSA-N 0 0 170.296 3.140 10 30 AGEERN CCCCCC[C@@H]1C=C[C@@H]2[C@@H](C=O)[C@@H]21 238212199 572340092 /nfs/dbraw/zinc/34/00/92/572340092.db2.gz AOVVNXBALUHOBW-FDYHWXHSSA-N 0 0 192.302 3.204 10 30 AGEERN C=C[C@H](C)CC[C@@H](C=O)C(C)C 238212488 572340094 /nfs/dbraw/zinc/34/00/94/572340094.db2.gz KTVXDGUSFUBYLU-QWRGUYRKSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCC#CC[C@@H](O)C(CC)CC 238215665 572340147 /nfs/dbraw/zinc/34/01/47/572340147.db2.gz XWSDQVLRWSCPEV-CYBMUJFWSA-N 0 0 196.334 3.367 10 30 AGEERN C=C(C)[C@H](O)/C(=C\CCC)CC 238212153 572340257 /nfs/dbraw/zinc/34/02/57/572340257.db2.gz QXUOIYGRWAUOQW-IEHMKBBKSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCC#CCCCCCC=O 238215075 572340361 /nfs/dbraw/zinc/34/03/61/572340361.db2.gz GRWHWTYHOXGXIC-UHFFFAOYSA-N 0 0 180.291 3.329 10 30 AGEERN C=CC(=C)C[C@H](O)CCCCC 238214902 572340619 /nfs/dbraw/zinc/34/06/19/572340619.db2.gz GWKGVMYMMYASRB-LLVKDONJSA-N 0 0 168.280 3.060 10 30 AGEERN C=C(CCCC)NC(=O)OCCCC 238216078 572340629 /nfs/dbraw/zinc/34/06/29/572340629.db2.gz VXOLGTGXJBWZKU-UHFFFAOYSA-N 0 0 199.294 3.217 10 30 AGEERN C=CC(CC)(CC)C[C@H](O)C(C)C 238214369 572341060 /nfs/dbraw/zinc/34/10/60/572341060.db2.gz QGJSHCLGDWPJBG-NSHDSACASA-N 0 0 184.323 3.386 10 30 AGEERN C=C(C)[C@@H](O)/C(=C\CCC)CC 238212392 572341187 /nfs/dbraw/zinc/34/11/87/572341187.db2.gz QXUOIYGRWAUOQW-HIJJYWJESA-N 0 0 168.280 3.060 10 30 AGEERN C=C[C@@](C)(C=O)CCCCCC 238215246 572341211 /nfs/dbraw/zinc/34/12/11/572341211.db2.gz 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/nfs/dbraw/zinc/34/25/48/572342548.db2.gz UYNMNYPPZRZBKN-VIFPVBQESA-N 0 0 176.259 3.022 10 30 AGEERN CCCCCCCCC[C@@]1(C=O)CO1 238214031 572342710 /nfs/dbraw/zinc/34/27/10/572342710.db2.gz WNWNCNTUZPTGGW-GFCCVEGCSA-N 0 0 198.306 3.095 10 30 AGEERN CCCCC[C@@H](O)C#CC1CCCC1 238214074 572342735 /nfs/dbraw/zinc/34/27/35/572342735.db2.gz MWZZVNYCQAMJJC-CYBMUJFWSA-N 0 0 194.318 3.121 10 30 AGEERN C=C1[C@H](CO)[C@]1(C)CCCCCC 238216432 572342911 /nfs/dbraw/zinc/34/29/11/572342911.db2.gz MZQFRIXYFYVEDX-NWDGAFQWSA-N 0 0 182.307 3.141 10 30 AGEERN CCCCC#CC[C@H](O)C(CC)CC 238215763 572343486 /nfs/dbraw/zinc/34/34/86/572343486.db2.gz XWSDQVLRWSCPEV-ZDUSSCGKSA-N 0 0 196.334 3.367 10 30 AGEERN CCCCCC[C@@](F)(Cl)C=O 238216113 572343554 /nfs/dbraw/zinc/34/35/54/572343554.db2.gz IBPJYZLIUYMMCR-QMMMGPOBSA-N 0 0 180.650 3.060 10 30 AGEERN C=C(CCO)c1cccc2ccccc12 238637082 572343626 /nfs/dbraw/zinc/34/36/26/572343626.db2.gz PZWVMBNQLXHOMF-UHFFFAOYSA-N 0 0 198.265 3.235 10 30 AGEERN C=C(C#CCCCC)c1ccccc1N 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N#CCCC(=O)c1cccc(C2CC2)c1 87012548 572344772 /nfs/dbraw/zinc/34/47/72/572344772.db2.gz YHHKTGKYIXCSFE-UHFFFAOYSA-N 0 0 199.253 3.050 10 30 AGEERN C=CC[C@H](O)c1cccc(C2CC2)c1 87012587 572344941 /nfs/dbraw/zinc/34/49/41/572344941.db2.gz YJMJIOLXKJABPF-ZDUSSCGKSA-N 0 0 188.270 3.174 10 30 AGEERN C=C(C)[C@@H](C)[C@H](O)CCCCC 238216577 572345178 /nfs/dbraw/zinc/34/51/78/572345178.db2.gz CUMCGQXIYKVHEG-GHMZBOCLSA-N 0 0 170.296 3.140 10 30 AGEERN C=CC[C@H](O)c1ccc(C2CC2)cc1 87012728 572345706 /nfs/dbraw/zinc/34/57/06/572345706.db2.gz BJVGESCTUZSPSJ-ZDUSSCGKSA-N 0 0 188.270 3.174 10 30 AGEERN N#CCCC(=O)c1ccccc1C1CC1 87014600 572346297 /nfs/dbraw/zinc/34/62/97/572346297.db2.gz AAIPRDYIKOZTMD-UHFFFAOYSA-N 0 0 199.253 3.050 10 30 AGEERN C=C(/C=C/CC)[C@@H](O)c1ccccc1 238218161 572346532 /nfs/dbraw/zinc/34/65/32/572346532.db2.gz OLSQLFFFVBJHBE-FLUIGGAXSA-N 0 0 188.270 3.242 10 30 AGEERN C=CC[C@@H](O)c1ccc(C2CC2)cc1 87012730 572347130 /nfs/dbraw/zinc/34/71/30/572347130.db2.gz BJVGESCTUZSPSJ-CYBMUJFWSA-N 0 0 188.270 3.174 10 30 AGEERN C=C(/C=C/CC)[C@H](O)c1ccccc1 238218176 572347202 /nfs/dbraw/zinc/34/72/02/572347202.db2.gz OLSQLFFFVBJHBE-GBVBUYCNSA-N 0 0 188.270 3.242 10 30 AGEERN N#CCCC(=O)c1ccc(C2CC2)cc1 87012550 572347352 /nfs/dbraw/zinc/34/73/52/572347352.db2.gz FQLDGKMCLOPTQZ-UHFFFAOYSA-N 0 0 199.253 3.050 10 30 AGEERN C=C(C)[C@H](O)/C(C)=C/C(C)=C\CC 238217688 572347443 /nfs/dbraw/zinc/34/74/43/572347443.db2.gz OCEZEMJCFQSKLW-IMTMKLASSA-N 0 0 180.291 3.226 10 30 AGEERN CCCCC[C@@H]1CC=C(C)C1=O 238218866 572347461 /nfs/dbraw/zinc/34/74/61/572347461.db2.gz CZWOFJSRUCETOQ-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN C=CC[C@H](O)c1ccccc1C1CC1 87015183 572347503 /nfs/dbraw/zinc/34/75/03/572347503.db2.gz CXAZKNPXDKAVHA-ZDUSSCGKSA-N 0 0 188.270 3.174 10 30 AGEERN CC#C[C@H](O)CCCCCCCC 238218914 572347675 /nfs/dbraw/zinc/34/76/75/572347675.db2.gz DWAPXERIJGWQRK-LBPRGKRZSA-N 0 0 182.307 3.121 10 30 AGEERN C=CCCC/C(=C/C(C)C)[C@H](C)O 238217492 572348358 /nfs/dbraw/zinc/34/83/58/572348358.db2.gz ROLWKYBMUQUBDE-AWPPVZKDSA-N 0 0 182.307 3.306 10 30 AGEERN C=CC[C@H](O)CC/C=C/C=C/CC 238219156 572350254 /nfs/dbraw/zinc/35/02/54/572350254.db2.gz VKXFSGALBOUWPS-GZURTZSOSA-N 0 0 180.291 3.226 10 30 AGEERN CCCCCCCCSC(N)=O 238217845 572348593 /nfs/dbraw/zinc/34/85/93/572348593.db2.gz OREWDTDNQDERDA-UHFFFAOYSA-N 0 0 189.324 3.159 10 30 AGEERN C=C(C)[C@@H](O)/C(C)=C/C(C)=C\CC 238217699 572349007 /nfs/dbraw/zinc/34/90/07/572349007.db2.gz OCEZEMJCFQSKLW-GIMQBAJCSA-N 0 0 180.291 3.226 10 30 AGEERN CCCCCCCC[C@@H](C)NC(C)=O 238218128 572349046 /nfs/dbraw/zinc/34/90/46/572349046.db2.gz AHCIHVAZNIXOSU-LLVKDONJSA-N 0 0 199.338 3.262 10 30 AGEERN C=CCCC/C(=C/C(C)C)[C@@H](C)O 238217480 572349054 /nfs/dbraw/zinc/34/90/54/572349054.db2.gz ROLWKYBMUQUBDE-ZGSOTFDTSA-N 0 0 182.307 3.306 10 30 AGEERN CCCCCCCCC(C=O)=C(C)O 238218220 572349181 /nfs/dbraw/zinc/34/91/81/572349181.db2.gz ZEEYNHFFNZUUDE-LBPRGKRZSA-N 0 0 198.306 3.141 10 30 AGEERN CC#CCS[C@@H]1CCC[C@H](C)C1 307104552 572349694 /nfs/dbraw/zinc/34/96/94/572349694.db2.gz XEVWCHPMVRYOEV-WDEREUQCSA-N 0 0 182.332 3.322 10 30 AGEERN C=C(C)/C=C/[C@H](O)CCCCC 238217430 572349728 /nfs/dbraw/zinc/34/97/28/572349728.db2.gz YHQPILBJLILAPN-ANYFNZRUSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCC#C/C=C/C[C@@H](O)C(C)C 238219188 572350102 /nfs/dbraw/zinc/35/01/02/572350102.db2.gz SFZJHPYUVXKIFX-WTNCMQEWSA-N 0 0 194.318 3.143 10 30 AGEERN C=CC[C@@H](O)CC/C=C/C=C/CC 238219168 572350133 /nfs/dbraw/zinc/35/01/33/572350133.db2.gz VKXFSGALBOUWPS-SJFBBLFCSA-N 0 0 180.291 3.226 10 30 AGEERN CCCCC#C/C=C/C[C@H](O)C(C)C 238219224 572350166 /nfs/dbraw/zinc/35/01/66/572350166.db2.gz SFZJHPYUVXKIFX-LXKVQUBZSA-N 0 0 194.318 3.143 10 30 AGEERN CCCCC#C/C=C/[C@@H](O)C(C)(C)C 238219267 572350203 /nfs/dbraw/zinc/35/02/03/572350203.db2.gz ZEVRBIXXHVLTMT-HCRIHEDKSA-N 0 0 194.318 3.143 10 30 AGEERN C=CCCC/C=C(\C)CCCO 307987723 572350544 /nfs/dbraw/zinc/35/05/44/572350544.db2.gz UCCHRNMZZXAEOC-DHZHZOJOSA-N 0 0 168.280 3.062 10 30 AGEERN CCCCC#C/C=C/[C@H](O)C(C)(C)C 238219281 572350568 /nfs/dbraw/zinc/35/05/68/572350568.db2.gz ZEVRBIXXHVLTMT-IIANPFDCSA-N 0 0 194.318 3.143 10 30 AGEERN CCCCCCCCC(C=O)=C(C)O 238220200 572351416 /nfs/dbraw/zinc/35/14/16/572351416.db2.gz ZEEYNHFFNZUUDE-GFCCVEGCSA-N 0 0 198.306 3.141 10 30 AGEERN C=CCC[C@H](O)CC/C=C/CC 238220245 572351940 /nfs/dbraw/zinc/35/19/40/572351940.db2.gz ZWHYQCGPCMQSSF-ZRQQLDRUSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCCCCC[C@H](C)NC(C)=O 238220122 572352290 /nfs/dbraw/zinc/35/22/90/572352290.db2.gz AHCIHVAZNIXOSU-NSHDSACASA-N 0 0 199.338 3.262 10 30 AGEERN C=C[C@@H]1CC[C@H]2CCCC[C@@]12[C@@H](C)O 140917439 572352707 /nfs/dbraw/zinc/35/27/07/572352707.db2.gz NEWOPJPDEFOJPN-FDYHWXHSSA-N 0 0 194.318 3.140 10 30 AGEERN C=C1C[C@@]2(C)CCC[C@@H](O)[C@@H]1C2(C)C 140917650 572353289 /nfs/dbraw/zinc/35/32/89/572353289.db2.gz JFDNHOLCJWCQSB-NQBHXWOUSA-N 0 0 194.318 3.140 10 30 AGEERN C=C(CCCO)c1cccc(Cl)c1 238647534 572353528 /nfs/dbraw/zinc/35/35/28/572353528.db2.gz NCQXUGWIWWVPKU-UHFFFAOYSA-N 0 0 196.677 3.126 10 30 AGEERN O=C[C@@H]1C[C@@H]1c1ccc2ccccc2c1 238645033 572353870 /nfs/dbraw/zinc/35/38/70/572353870.db2.gz DGFRIGWIEWOQRA-UONOGXRCSA-N 0 0 196.249 3.142 10 30 AGEERN O=C[C@@H]1C[C@H]1c1ccc2ccccc2c1 238646130 572354123 /nfs/dbraw/zinc/35/41/23/572354123.db2.gz DGFRIGWIEWOQRA-KBPBESRZSA-N 0 0 196.249 3.142 10 30 AGEERN C=CCc1c(O)cccc1C(C)C 140935253 572354493 /nfs/dbraw/zinc/35/44/93/572354493.db2.gz CRKSVMGOXPVELM-UHFFFAOYSA-N 0 0 176.259 3.244 10 30 AGEERN C=C/C=C/[C@H]1C(=C)[C@@H](O)CCC1(C)C 307183318 572354666 /nfs/dbraw/zinc/35/46/66/572354666.db2.gz PJDJSOOIKMTSJQ-KZQRZKTQSA-N 0 0 192.302 3.082 10 30 AGEERN C=CC[C@@H]1[C@H](O)CC[C@H]1[Si](C)(C)C 307113058 572354673 /nfs/dbraw/zinc/35/46/73/572354673.db2.gz MPVOJFHONHBPSE-GMTAPVOTSA-N 0 0 198.382 3.042 10 30 AGEERN C=CCCNc1cc(C)c(F)cc1C 307112567 572354863 /nfs/dbraw/zinc/35/48/63/572354863.db2.gz MDRKXSUZQUAXGY-UHFFFAOYSA-N 0 0 193.265 3.431 10 30 AGEERN CCCCC[C@@H]1CCC[C@@](C)(C=O)O1 238219573 572355081 /nfs/dbraw/zinc/35/50/81/572355081.db2.gz UZFLHSISFWXJQQ-NEPJUHHUSA-N 0 0 198.306 3.093 10 30 AGEERN CCC(CC)=C(CC=O)C(C)C 238219653 572355105 /nfs/dbraw/zinc/35/51/05/572355105.db2.gz YPCZZDVAUFRYCF-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN C=CC1(CCCO)CCCCCC1 238649885 572355785 /nfs/dbraw/zinc/35/57/85/572355785.db2.gz IXGKEYJJVMDQRB-UHFFFAOYSA-N 0 0 182.307 3.286 10 30 AGEERN CC[C@@H](C)SCC(C)(C)CS 87097152 572362688 /nfs/dbraw/zinc/36/26/88/572362688.db2.gz JZURJTXPPFGKKX-MRVPVSSYSA-N 0 0 192.393 3.474 10 30 AGEERN CCC(C)(C)OCCC(C)(C)C#N 83640596 572362691 /nfs/dbraw/zinc/36/26/91/572362691.db2.gz SMACQWQHONJHBU-UHFFFAOYSA-N 0 0 183.295 3.131 10 30 AGEERN CCCC[C@]1(C=O)CC[C@H](C)C1 317392833 572355953 /nfs/dbraw/zinc/35/59/53/572355953.db2.gz YOTMALGWAQRJST-QWRGUYRKSA-N 0 0 168.280 3.182 10 30 AGEERN CCC(C=NO[C@H](C)CC)CC 307998878 572363841 /nfs/dbraw/zinc/36/38/41/572363841.db2.gz YBGLDCWNLMRFNT-SECBINFHSA-N 0 0 171.284 3.224 10 30 AGEERN C=CCC[C@H](O)C[C@@H]1C[C@H]2CC[C@@H]1C2 238664001 572356393 /nfs/dbraw/zinc/35/63/93/572356393.db2.gz VOIZAQYTLKTRKW-RNJOBUHISA-N 0 0 194.318 3.140 10 30 AGEERN C=C1[C@@H]([C@@H](O)C(C)(C)C)[C@@H]1C(C)(C)C 307105708 572356425 /nfs/dbraw/zinc/35/64/25/572356425.db2.gz DFAPRBOIKMRHLL-GMTAPVOTSA-N 0 0 196.334 3.242 10 30 AGEERN C#C[C@@H](O)CCCCCCCCC=C 238667730 572356508 /nfs/dbraw/zinc/35/65/08/572356508.db2.gz RNQPIAMSPKTGEH-CYBMUJFWSA-N 0 0 194.318 3.287 10 30 AGEERN C=CCC[C@H](O)C[C@H]1C[C@H]2CC[C@@H]1C2 238664029 572356640 /nfs/dbraw/zinc/35/66/40/572356640.db2.gz VOIZAQYTLKTRKW-LOWDOPEQSA-N 0 0 194.318 3.140 10 30 AGEERN CCC(CC)=C(CC)CC=O 238219604 572356653 /nfs/dbraw/zinc/35/66/53/572356653.db2.gz XXFQEFWBLZVHNB-UHFFFAOYSA-N 0 0 154.253 3.102 10 30 AGEERN O=C[C@H]1C[C@H]1c1ccc2ccccc2c1 238664498 572357046 /nfs/dbraw/zinc/35/70/46/572357046.db2.gz DGFRIGWIEWOQRA-KGLIPLIRSA-N 0 0 196.249 3.142 10 30 AGEERN C=CCCCC[C@H](O)C1=CCCC1 238667213 572357162 /nfs/dbraw/zinc/35/71/62/572357162.db2.gz ZHKBAXLJJUDZMD-LBPRGKRZSA-N 0 0 180.291 3.204 10 30 AGEERN C=CCCCCCC[C@H](O)CC=C 238667627 572357289 /nfs/dbraw/zinc/35/72/89/572357289.db2.gz TWZVOXFVVPYHBN-GFCCVEGCSA-N 0 0 182.307 3.450 10 30 in-vitro AGEERN C=C/C=C/CCCCC[C@H](O)C=C 238667115 572357374 /nfs/dbraw/zinc/35/73/74/572357374.db2.gz JNBDVXBCLROMHJ-BTDICHCPSA-N 0 0 180.291 3.226 10 30 AGEERN C=CCSc1ccsc1C 307118867 572357611 /nfs/dbraw/zinc/35/76/11/572357611.db2.gz XZGYJUMNKAWHAV-UHFFFAOYSA-N 0 0 170.302 3.335 10 30 AGEERN C=C[C@@H](O)CCC=C1CCCCC1 238664652 572358147 /nfs/dbraw/zinc/35/81/47/572358147.db2.gz AOHLFZNQHMHVAT-GFCCVEGCSA-N 0 0 180.291 3.204 10 30 AGEERN C=CCC1(CC=C)CCCC[C@@H]1O 238667285 572358221 /nfs/dbraw/zinc/35/82/21/572358221.db2.gz OJOVOPFEBMGPHD-NSHDSACASA-N 0 0 180.291 3.060 10 30 AGEERN CC(C)CSCC1(CS)CC1 87096932 572358224 /nfs/dbraw/zinc/35/82/24/572358224.db2.gz ZXNRZPRDYZLRBK-UHFFFAOYSA-N 0 0 190.377 3.086 10 30 AGEERN CC(C)CSCC(C)(C)CS 87096907 572358289 /nfs/dbraw/zinc/35/82/89/572358289.db2.gz FZUQXOPOOKNEBG-UHFFFAOYSA-N 0 0 192.393 3.332 10 30 AGEERN C=C[C@@H](O)CCCC1CCCCC1 238666048 572358314 /nfs/dbraw/zinc/35/83/14/572358314.db2.gz HUGLZESICZULII-GFCCVEGCSA-N 0 0 182.307 3.284 10 30 AGEERN SC/C=C/CSc1ccccc1 87096357 572358571 /nfs/dbraw/zinc/35/85/71/572358571.db2.gz FKKBNNYVQWORGS-SNAWJCMRSA-N 0 0 196.340 3.265 10 30 AGEERN C=C[C@@H](O)CC1(C=C)CCCCCC1 238658181 572358853 /nfs/dbraw/zinc/35/88/53/572358853.db2.gz IDAODUAPXKRZEW-GFCCVEGCSA-N 0 0 194.318 3.450 10 30 AGEERN C[C@H](CS)CSc1ccccc1 87096355 572358981 /nfs/dbraw/zinc/35/89/81/572358981.db2.gz CEQWDZLBCHVDDL-SECBINFHSA-N 0 0 198.356 3.345 10 30 AGEERN C=CC[C@H](O)C(=C)C1CCCCC1 238659162 572358987 /nfs/dbraw/zinc/35/89/87/572358987.db2.gz MZMYVLUUKTXMIP-LBPRGKRZSA-N 0 0 180.291 3.060 10 30 AGEERN C=C[C@@H](O)CC1(C=C)CCCCC1 238658161 572359028 /nfs/dbraw/zinc/35/90/28/572359028.db2.gz ZVADQEQZCFSFMI-LLVKDONJSA-N 0 0 180.291 3.060 10 30 AGEERN CCCCC[C@@H]1CCC[C@](C)(C=O)O1 238219699 572359591 /nfs/dbraw/zinc/35/95/91/572359591.db2.gz UZFLHSISFWXJQQ-VXGBXAGGSA-N 0 0 198.306 3.093 10 30 AGEERN CC(C)CSCCCCCS 87096911 572359818 /nfs/dbraw/zinc/35/98/18/572359818.db2.gz RGCBCDSHQWWRJA-UHFFFAOYSA-N 0 0 192.393 3.476 10 30 AGEERN CC[C@@H](CS)CSCC(C)C 87096954 572360590 /nfs/dbraw/zinc/36/05/90/572360590.db2.gz KOBFJHWDTFSONW-VIFPVBQESA-N 0 0 192.393 3.332 10 30 AGEERN CC[C@@](C)(C#N)CCC(F)(F)F 307998563 572360689 /nfs/dbraw/zinc/36/06/89/572360689.db2.gz FAVOSEWZIHMMGP-SSDOTTSWSA-N 0 0 179.185 3.269 10 30 AGEERN CC[C@](C)(C#N)CCC(F)(F)F 307998564 572360847 /nfs/dbraw/zinc/36/08/47/572360847.db2.gz FAVOSEWZIHMMGP-ZETCQYMHSA-N 0 0 179.185 3.269 10 30 AGEERN C[C@@H](CS)CSc1ccccc1 87096353 572360897 /nfs/dbraw/zinc/36/08/97/572360897.db2.gz CEQWDZLBCHVDDL-VIFPVBQESA-N 0 0 198.356 3.345 10 30 AGEERN CC[C@H](CS)CSCC(C)C 87096956 572360984 /nfs/dbraw/zinc/36/09/84/572360984.db2.gz KOBFJHWDTFSONW-SECBINFHSA-N 0 0 192.393 3.332 10 30 AGEERN Cc1ccc(SCCCS)cc1 87096045 572361133 /nfs/dbraw/zinc/36/11/33/572361133.db2.gz SMGWYOCCYITEJQ-UHFFFAOYSA-N 0 0 198.356 3.407 10 30 AGEERN C=CCC[C@H](O)C(=C)C1CCCC1 238663453 572361148 /nfs/dbraw/zinc/36/11/48/572361148.db2.gz SBXNPPHFUZBQLO-LBPRGKRZSA-N 0 0 180.291 3.060 10 30 AGEERN CC(C)SCC[C@@H](C)CCS 87097712 572361578 /nfs/dbraw/zinc/36/15/78/572361578.db2.gz KEIWQBWWJJYSDG-VIFPVBQESA-N 0 0 192.393 3.474 10 30 AGEERN CCCSC[C@@H](CS)CCC 87097145 572361848 /nfs/dbraw/zinc/36/18/48/572361848.db2.gz JKLREEVBEAQOIN-SECBINFHSA-N 0 0 192.393 3.476 10 30 AGEERN CC[C@@H](CS)CS[C@H](C)CC 87097202 572361993 /nfs/dbraw/zinc/36/19/93/572361993.db2.gz ULAMIIPTPLWHMT-BDAKNGLRSA-N 0 0 192.393 3.474 10 30 AGEERN CC[C@H](CS)CS[C@H](C)CC 87097204 572362063 /nfs/dbraw/zinc/36/20/63/572362063.db2.gz ULAMIIPTPLWHMT-RKDXNWHRSA-N 0 0 192.393 3.474 10 30 AGEERN O=C[C@H]1C[C@@H]1c1ccc2ccccc2c1 238663282 572362147 /nfs/dbraw/zinc/36/21/47/572362147.db2.gz DGFRIGWIEWOQRA-ZIAGYGMSSA-N 0 0 196.249 3.142 10 30 AGEERN CCCSC[C@@H](CS)C(C)C 87097137 572363845 /nfs/dbraw/zinc/36/38/45/572363845.db2.gz LAHBEZJFSQUZRD-SECBINFHSA-N 0 0 192.393 3.332 10 30 AGEERN CCCSCC[C@@H](C)CCS 87097124 572362188 /nfs/dbraw/zinc/36/21/88/572362188.db2.gz SBMJSDFDVXVZOK-VIFPVBQESA-N 0 0 192.393 3.476 10 30 AGEERN C=CCC[C@H](O)C(=C)c1ccccc1 238663540 572362193 /nfs/dbraw/zinc/36/21/93/572362193.db2.gz XVOQINFUQDNUBW-ZDUSSCGKSA-N 0 0 188.270 3.027 10 30 AGEERN CCCCSC[C@H](CC)CS 87097627 572362203 /nfs/dbraw/zinc/36/22/03/572362203.db2.gz GNELAHPKCBYVOS-SECBINFHSA-N 0 0 192.393 3.476 10 30 AGEERN Cc1cccc(SCCCS)c1 87098510 572362257 /nfs/dbraw/zinc/36/22/57/572362257.db2.gz LWWIFBMWYRDJOI-UHFFFAOYSA-N 0 0 198.356 3.407 10 30 AGEERN C=CCNc1ncc(C(C)(C)C)s1 307167865 572362329 /nfs/dbraw/zinc/36/23/29/572362329.db2.gz SUGQWAAXFJEIIZ-UHFFFAOYSA-N 0 0 196.319 3.039 10 30 AGEERN CCSC[C@@H](CS)C(C)(C)C 87097223 572362359 /nfs/dbraw/zinc/36/23/59/572362359.db2.gz JDHSTUHIFAIRHJ-MRVPVSSYSA-N 0 0 192.393 3.332 10 30 AGEERN C=C[C@]1(O)CCC(C)(C)C[C@@H]2C[C@]21C 307107198 572362370 /nfs/dbraw/zinc/36/23/70/572362370.db2.gz KNNWQIZSIANZMS-RTXFEEFZSA-N 0 0 194.318 3.140 10 30 AGEERN CC[C@@H](C)SCCC(C)(C)C#N 83640619 572362384 /nfs/dbraw/zinc/36/23/84/572362384.db2.gz ISCJFIWRLARYKZ-SECBINFHSA-N 0 0 185.336 3.458 10 30 AGEERN CC(C)(C#N)CCOC1CCCCC1 83640578 572362421 /nfs/dbraw/zinc/36/24/21/572362421.db2.gz GIMHUHNQTGOETN-UHFFFAOYSA-N 0 0 195.306 3.276 10 30 AGEERN Cc1ccccc1SCCCS 87097671 572362460 /nfs/dbraw/zinc/36/24/60/572362460.db2.gz MIFADQGKQLYGSR-UHFFFAOYSA-N 0 0 198.356 3.407 10 30 AGEERN CCCCCOCCC(C)(C)C#N 83640602 572362486 /nfs/dbraw/zinc/36/24/86/572362486.db2.gz IGVQDUYDPTTZIR-UHFFFAOYSA-N 0 0 183.295 3.133 10 30 AGEERN CC(C)SC[C@H](CS)C(C)C 87097726 572362490 /nfs/dbraw/zinc/36/24/90/572362490.db2.gz PCXLNDHKZZWRDM-VIFPVBQESA-N 0 0 192.393 3.330 10 30 AGEERN CSC[C@H](CS)c1ccccc1 87098425 572362520 /nfs/dbraw/zinc/36/25/20/572362520.db2.gz KJQYFVMEGYDKCT-JTQLQIEISA-N 0 0 198.356 3.063 10 30 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CC(C)OC[C@@H](CS)C(C)(C)C 87079484 572366042 /nfs/dbraw/zinc/36/60/42/572366042.db2.gz BXPLSMKXGHBKID-VIFPVBQESA-N 0 0 190.352 3.004 10 30 AGEERN CC(C)CCCOC[C@@H](C)CS 87079994 572366059 /nfs/dbraw/zinc/36/60/59/572366059.db2.gz PMKWABPWXZHQGA-SNVBAGLBSA-N 0 0 190.352 3.005 10 30 AGEERN CC[C@H](C)OCC[C@@H](C)CCS 87080754 572366063 /nfs/dbraw/zinc/36/60/63/572366063.db2.gz PJFJOWLEGOSOIW-ZJUUUORDSA-N 0 0 190.352 3.148 10 30 AGEERN CC[C@H](CS)COCCC(C)C 87079209 572366080 /nfs/dbraw/zinc/36/60/80/572366080.db2.gz RTAQGMOLYQLDPF-JTQLQIEISA-N 0 0 190.352 3.005 10 30 AGEERN CCC[C@H](CS)COCC(C)C 87079419 572366087 /nfs/dbraw/zinc/36/60/87/572366087.db2.gz FFMUYGCOGFQAPU-JTQLQIEISA-N 0 0 190.352 3.005 10 30 AGEERN CCC(C)(C)OCCCCCS 87080035 572366097 /nfs/dbraw/zinc/36/60/97/572366097.db2.gz GCPMTAOUEVSJNR-UHFFFAOYSA-N 0 0 190.352 3.292 10 30 AGEERN CC[C@@H](C)OC[C@H](CS)C(C)C 87080781 572366117 /nfs/dbraw/zinc/36/61/17/572366117.db2.gz OTOMIKWQCRHAFK-NXEZZACHSA-N 0 0 190.352 3.004 10 30 AGEERN 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/nfs/dbraw/zinc/37/78/30/572377830.db2.gz VIBSXCCLIHCFQY-GFCCVEGCSA-N 0 0 190.286 3.468 10 30 AGEERN CC/C=C/[C@H](c1ccco1)[C@H](C)C=O 238223871 572377897 /nfs/dbraw/zinc/37/78/97/572377897.db2.gz KFNDQWAOEPFJPN-MRUFAENASA-N 0 0 192.258 3.164 10 30 AGEERN CC/C=C/[C@H](c1ccco1)[C@@H](C)C=O 238223861 572377927 /nfs/dbraw/zinc/37/79/27/572377927.db2.gz KFNDQWAOEPFJPN-LJRGRFNSSA-N 0 0 192.258 3.164 10 30 AGEERN CC(C)C(CCC#N)C(C)C 141083542 572377941 /nfs/dbraw/zinc/37/79/41/572377941.db2.gz AIYGCLCKGYQAOW-UHFFFAOYSA-N 0 0 153.269 3.218 10 30 AGEERN CCCCCCCCc1noc(C)n1 238222168 572378559 /nfs/dbraw/zinc/37/85/59/572378559.db2.gz UTBQNQDWNDHKQP-UHFFFAOYSA-N 0 0 196.294 3.281 10 30 AGEERN CCC(CC)CC(C)(C)C=O 238223987 572378686 /nfs/dbraw/zinc/37/86/86/572378686.db2.gz VKSMZJPVBLVYGS-UHFFFAOYSA-N 0 0 156.269 3.038 10 30 AGEERN C=CCC(=O)c1csc(C)c1C 307122719 572378699 /nfs/dbraw/zinc/37/86/99/572378699.db2.gz MKDGWYRBFJDHPP-UHFFFAOYSA-N 0 0 180.272 3.124 10 30 AGEERN CCC[C@H](CC=O)c1cccc(C)c1 238224094 572378805 /nfs/dbraw/zinc/37/88/05/572378805.db2.gz DQYMVSWETCNOII-GFCCVEGCSA-N 0 0 190.286 3.468 10 30 AGEERN CCS[C@H](C#N)C(CC)CC 87156022 572379865 /nfs/dbraw/zinc/37/98/65/572379865.db2.gz OKGNMADROUPBME-SECBINFHSA-N 0 0 171.309 3.068 10 30 AGEERN C=C(CC)CC1=C[C@@H](O)C[C@H](C)C1 307149691 572380440 /nfs/dbraw/zinc/38/04/40/572380440.db2.gz SAHUJHZFGDKBRQ-PWSUYJOCSA-N 0 0 180.291 3.060 10 30 AGEERN CCS[C@@H](C#N)C(CC)CC 87156023 572380608 /nfs/dbraw/zinc/38/06/08/572380608.db2.gz OKGNMADROUPBME-VIFPVBQESA-N 0 0 171.309 3.068 10 30 AGEERN O=C1CCC2=C1CCCCCCC2 196778684 572380674 /nfs/dbraw/zinc/38/06/74/572380674.db2.gz JPNBOSRBZTWPHS-UHFFFAOYSA-N 0 0 178.275 3.390 10 30 AGEERN CCCS[C@H](C#N)C(CC)CC 87156027 572380756 /nfs/dbraw/zinc/38/07/56/572380756.db2.gz ANADJMJAOYKFIU-SNVBAGLBSA-N 0 0 185.336 3.458 10 30 AGEERN CC#CCS[C@H]1CCC[C@H](C)C1 307104550 572380773 /nfs/dbraw/zinc/38/07/73/572380773.db2.gz XEVWCHPMVRYOEV-QWRGUYRKSA-N 0 0 182.332 3.322 10 30 AGEERN CCCCC(=O)C=C1CCCC1 238222865 572380909 /nfs/dbraw/zinc/38/09/09/572380909.db2.gz HCGHGSJXUVDMHS-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN CCC(CC)[C@H](C#N)SC(C)C 87156031 572381199 /nfs/dbraw/zinc/38/11/99/572381199.db2.gz JLAQJUOMOYFFEH-JTQLQIEISA-N 0 0 185.336 3.456 10 30 AGEERN C=C[Si](C)(C)[C@H](C(C)C)[C@@H](C)C=O 238222947 572381209 /nfs/dbraw/zinc/38/12/09/572381209.db2.gz SXWFGAHDTGDHFY-WDEREUQCSA-N 0 0 198.382 3.281 10 30 AGEERN C=CC[C@H](CCCO)c1ccccc1 238675035 572381370 /nfs/dbraw/zinc/38/13/70/572381370.db2.gz PWEPJUHDMGPZPH-GFCCVEGCSA-N 0 0 190.286 3.119 10 30 AGEERN C=CCc1cc(Cl)nc(Cl)c1 307178678 572381795 /nfs/dbraw/zinc/38/17/95/572381795.db2.gz KSDSGEOFFGDAAH-UHFFFAOYSA-N 0 0 188.057 3.117 10 30 AGEERN C=CC/C(=C(\C)CO)c1ccccc1 214227456 572381956 /nfs/dbraw/zinc/38/19/56/572381956.db2.gz SAZZMELMMZXRHV-QBFSEMIESA-N 0 0 188.270 3.029 10 30 AGEERN C=C(C)c1c(C)cc2ccccn12 196777671 572382036 /nfs/dbraw/zinc/38/20/36/572382036.db2.gz XJHUEFBTHXEDTP-UHFFFAOYSA-N 0 0 171.243 3.281 10 30 AGEERN C=C[C@@H]1CCC(=O)[C@H]1C/C=C/CC 238222995 572382318 /nfs/dbraw/zinc/38/23/18/572382318.db2.gz XYMFHUZIMMPNBR-PVTPVBHGSA-N 0 0 178.275 3.124 10 30 AGEERN C=CCCC(=C)[C@@H](O)c1ccccc1 238677256 572382100 /nfs/dbraw/zinc/38/21/00/572382100.db2.gz QEEOHSWTIKXVDR-CYBMUJFWSA-N 0 0 188.270 3.242 10 30 AGEERN CCCCCCCNC(C)=CC(C)=O 238222737 572382383 /nfs/dbraw/zinc/38/23/83/572382383.db2.gz PHSTVOVFEZKLDJ-ZHACJKMWSA-N 0 0 197.322 3.039 10 30 AGEERN O=Cc1ccccc1C#CC1CCCC1 238679797 572382669 /nfs/dbraw/zinc/38/26/69/572382669.db2.gz IFJYFFOVPYHJDP-UHFFFAOYSA-N 0 0 198.265 3.041 10 30 AGEERN C=CC[C@@H]1C(C)(C)CCC[C@@]1(C)CO 307158411 572382911 /nfs/dbraw/zinc/38/29/11/572382911.db2.gz ZIWGCOCDHFGTLR-YPMHNXCESA-N 0 0 196.334 3.387 10 30 AGEERN C[C@@H](C=O)CCC1(C)CCCC1 308001859 572382980 /nfs/dbraw/zinc/38/29/80/572382980.db2.gz BHSXMYDOHXAKDV-SNVBAGLBSA-N 0 0 168.280 3.182 10 30 AGEERN CCC(CC)[C@@H](C#N)SC(C)C 87156028 572382858 /nfs/dbraw/zinc/38/28/58/572382858.db2.gz JLAQJUOMOYFFEH-SNVBAGLBSA-N 0 0 185.336 3.456 10 30 AGEERN CC(C)[C@H](C=O)[C@H](C)c1ccccc1 238226059 572383493 /nfs/dbraw/zinc/38/34/93/572383493.db2.gz PVHPOOMLDWRPQN-YPMHNXCESA-N 0 0 190.286 3.261 10 30 AGEERN C#CC(Cl)=C1CCCCC1 196765117 572383659 /nfs/dbraw/zinc/38/36/59/572383659.db2.gz NVAOVUFPQGIZFH-UHFFFAOYSA-N 0 0 154.640 3.077 10 30 AGEERN C=C(CC)CC1=C[C@@H](O)C[C@@H](C)C1 307149688 572383669 /nfs/dbraw/zinc/38/36/69/572383669.db2.gz SAHUJHZFGDKBRQ-JQWIXIFHSA-N 0 0 180.291 3.060 10 30 AGEERN C#C[C@@H](CCCCC)[C@@H](O)C(C)(C)C 238225757 572386409 /nfs/dbraw/zinc/38/64/09/572386409.db2.gz RMVWFBOAKDVSGK-NWDGAFQWSA-N 0 0 196.334 3.223 10 30 AGEERN C[C@H](C=O)CCC1(C)CCCC1 308001850 572383892 /nfs/dbraw/zinc/38/38/92/572383892.db2.gz BHSXMYDOHXAKDV-JTQLQIEISA-N 0 0 168.280 3.182 10 30 AGEERN C=C[Si](C)(C)[C@H](C(C)C)[C@H](C)C=O 238223687 572383909 /nfs/dbraw/zinc/38/39/09/572383909.db2.gz SXWFGAHDTGDHFY-GHMZBOCLSA-N 0 0 198.382 3.281 10 30 AGEERN CCC[C@](C)(C#N)C[C@@H](O)C(C)(C)C 238226000 572383954 /nfs/dbraw/zinc/38/39/54/572383954.db2.gz YRFBIFBVDVDOLZ-PWSUYJOCSA-N 0 0 197.322 3.113 10 30 AGEERN C=C[C@@H](C(C)C)C(C)(C)C(C)=O 238225636 572384280 /nfs/dbraw/zinc/38/42/80/572384280.db2.gz NBUQWMRYVFLVGX-JTQLQIEISA-N 0 0 168.280 3.060 10 30 AGEERN C/C=C(\C)C#C[C@@H](O)CCCCCC 238223733 572386468 /nfs/dbraw/zinc/38/64/68/572386468.db2.gz HXRYIWYLXLASAO-YFTXEMMHSA-N 0 0 194.318 3.287 10 30 AGEERN C=C(CCC)[C@@H](O)c1ccccc1 238223295 572384608 /nfs/dbraw/zinc/38/46/08/572384608.db2.gz WRILNAQAMQSEQG-GFCCVEGCSA-N 0 0 176.259 3.076 10 30 AGEERN C=C=C(CC=C)[C@@H](O)c1ccsc1 238678110 572384695 /nfs/dbraw/zinc/38/46/95/572384695.db2.gz AFLVCOLNYZDFMU-LLVKDONJSA-N 0 0 192.283 3.069 10 30 AGEERN C#C[C@@H](CCC)[C@@H](O)CCCCCC 238225398 572384709 /nfs/dbraw/zinc/38/47/09/572384709.db2.gz KMRHENIYRBSKME-STQMWFEESA-N 0 0 196.334 3.367 10 30 AGEERN C=C(CCC)[C@H](O)c1ccccc1 238223428 572384845 /nfs/dbraw/zinc/38/48/45/572384845.db2.gz WRILNAQAMQSEQG-LBPRGKRZSA-N 0 0 176.259 3.076 10 30 AGEERN C=CC[C@H](C)CC(=O)CCCC 238223617 572385005 /nfs/dbraw/zinc/38/50/05/572385005.db2.gz PDQPBFNPTNGXNS-JTQLQIEISA-N 0 0 168.280 3.348 10 30 AGEERN C#C[C@@H](CCCCC)[C@@H](O)CCCC 238225776 572385021 /nfs/dbraw/zinc/38/50/21/572385021.db2.gz SUFZEYZEXDLNMX-STQMWFEESA-N 0 0 196.334 3.367 10 30 AGEERN C=CCCc1cc2cc(F)ccc2[nH]1 307172746 572385276 /nfs/dbraw/zinc/38/52/76/572385276.db2.gz NKQGTHCVEYCSSW-UHFFFAOYSA-N 0 0 189.233 3.426 10 30 AGEERN CCC[C@](C)(C#N)C[C@H](O)C(C)(C)C 238226022 572385358 /nfs/dbraw/zinc/38/53/58/572385358.db2.gz YRFBIFBVDVDOLZ-JQWIXIFHSA-N 0 0 197.322 3.113 10 30 AGEERN CC(C)[C@H](C=O)[C@@H](C)c1ccccc1 238225989 572385668 /nfs/dbraw/zinc/38/56/68/572385668.db2.gz PVHPOOMLDWRPQN-AAEUAGOBSA-N 0 0 190.286 3.261 10 30 AGEERN C#C[C@@H](CCCCC)[C@H](O)C(C)(C)C 238225790 572385679 /nfs/dbraw/zinc/38/56/79/572385679.db2.gz RMVWFBOAKDVSGK-RYUDHWBXSA-N 0 0 196.334 3.223 10 30 AGEERN C#C[C@@H](CCCCC)[C@H](O)CCCC 238225802 572386374 /nfs/dbraw/zinc/38/63/74/572386374.db2.gz SUFZEYZEXDLNMX-QWHCGFSZSA-N 0 0 196.334 3.367 10 30 AGEERN CC#CCS[C@H]1CCC[C@@H](C)C1 307104548 572387073 /nfs/dbraw/zinc/38/70/73/572387073.db2.gz XEVWCHPMVRYOEV-MNOVXSKESA-N 0 0 182.332 3.322 10 30 AGEERN C=CCC[C@H](C)C(=O)CCCC 238226485 572387374 /nfs/dbraw/zinc/38/73/74/572387374.db2.gz WBXGJZKLYIUABF-JTQLQIEISA-N 0 0 168.280 3.348 10 30 AGEERN C=CC/C=C/C[C@H](O)c1ccccc1 238692456 572387683 /nfs/dbraw/zinc/38/76/83/572387683.db2.gz JTPYAPHBUKVGIS-GBVBUYCNSA-N 0 0 188.270 3.242 10 30 AGEERN C#C[C@H](CCC)[C@@H](O)CCCCCC 238225087 572388969 /nfs/dbraw/zinc/38/89/69/572388969.db2.gz KMRHENIYRBSKME-OLZOCXBDSA-N 0 0 196.334 3.367 10 30 AGEERN C=CCCCSCC(=C)Cl 307140613 572387746 /nfs/dbraw/zinc/38/77/46/572387746.db2.gz AXFSZDCQUBZCLY-UHFFFAOYSA-N 0 0 176.712 3.438 10 30 AGEERN CC/C=C/[C@@H](c1ccco1)[C@H](C)C=O 238224786 572387972 /nfs/dbraw/zinc/38/79/72/572387972.db2.gz KFNDQWAOEPFJPN-JYBZGJHDSA-N 0 0 192.258 3.164 10 30 AGEERN CCCC(=O)C(=C(C)C)C(C)C 238224728 572388279 /nfs/dbraw/zinc/38/82/79/572388279.db2.gz APYUKEZOLYSVJC-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN CCCCC[C@@]1(C)CC=CC1=O 238224763 572388837 /nfs/dbraw/zinc/38/88/37/572388837.db2.gz ASVBCEUECGPULD-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN C=C[C@H](C)[C@H](C)C(=O)CCCC 238226624 572388998 /nfs/dbraw/zinc/38/89/98/572388998.db2.gz XOEDDWRHOIBRGX-UWVGGRQHSA-N 0 0 168.280 3.204 10 30 AGEERN CCCCCC[C@H]1CCC[C@@H](C=O)O1 238226409 572389084 /nfs/dbraw/zinc/38/90/84/572389084.db2.gz CDDKSLJBCWBEMN-RYUDHWBXSA-N 0 0 198.306 3.093 10 30 AGEERN CCCCCC[C@H]1CCC[C@H](C=O)O1 238226476 572389382 /nfs/dbraw/zinc/38/93/82/572389382.db2.gz CDDKSLJBCWBEMN-NWDGAFQWSA-N 0 0 198.306 3.093 10 30 AGEERN C=C[C@H](O)CCC=C1CCCCC1 238700368 572389651 /nfs/dbraw/zinc/38/96/51/572389651.db2.gz AOHLFZNQHMHVAT-LBPRGKRZSA-N 0 0 180.291 3.204 10 30 AGEERN C=C[C@@H](CO)c1ccc2ccccc2c1 238700926 572389554 /nfs/dbraw/zinc/38/95/54/572389554.db2.gz SPJIJWXYYKRBJA-NSHDSACASA-N 0 0 198.265 3.102 10 30 AGEERN CC/C=C/[C@@H](c1ccco1)[C@@H](C)C=O 238224775 572389840 /nfs/dbraw/zinc/38/98/40/572389840.db2.gz KFNDQWAOEPFJPN-XDFYEUQUSA-N 0 0 192.258 3.164 10 30 AGEERN C=C(C)[C@H](O)c1csc(Cl)c1 307157891 572389931 /nfs/dbraw/zinc/38/99/31/572389931.db2.gz RIQRVAFYWHLWMB-QMMMGPOBSA-N 0 0 188.679 3.011 10 30 AGEERN C=C[C@@H](C)[C@H](C)C(=O)CCCC 238226655 572389939 /nfs/dbraw/zinc/38/99/39/572389939.db2.gz XOEDDWRHOIBRGX-ZJUUUORDSA-N 0 0 168.280 3.204 10 30 AGEERN C=C[C@H](O)CCCC1CCCCC1 238700921 572390238 /nfs/dbraw/zinc/39/02/38/572390238.db2.gz HUGLZESICZULII-LBPRGKRZSA-N 0 0 182.307 3.284 10 30 AGEERN CC(C)(C)C#CC=C=CBr 307157227 572398875 /nfs/dbraw/zinc/39/88/75/572398875.db2.gz PMHCDWNXCGREQE-UHFFFAOYSA-N 0 0 199.091 3.100 10 30 AGEERN C=CCCCC[C@@H](O)C1=CCCC1 238701455 572390319 /nfs/dbraw/zinc/39/03/19/572390319.db2.gz ZHKBAXLJJUDZMD-GFCCVEGCSA-N 0 0 180.291 3.204 10 30 AGEERN C=C/C=C/CCCCC[C@@H](O)C=C 238701422 572390335 /nfs/dbraw/zinc/39/03/35/572390335.db2.gz JNBDVXBCLROMHJ-FYJFLYSWSA-N 0 0 180.291 3.226 10 30 AGEERN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Cl 238227972 572390596 /nfs/dbraw/zinc/39/05/96/572390596.db2.gz HXSMDKPBJHMJPN-RQXUWAFZSA-N 0 0 198.693 3.134 10 30 AGEERN C=C[C@H](CCCCC)CC(C)=O 238231324 572399498 /nfs/dbraw/zinc/39/94/98/572399498.db2.gz VJGHMKJVSBMUSH-LLVKDONJSA-N 0 0 168.280 3.348 10 30 AGEERN CCCCCC[C@H]1C[C@@]1(Cl)C=O 238227182 572391353 /nfs/dbraw/zinc/39/13/53/572391353.db2.gz LOTKSESIAGNYRO-VHSXEESVSA-N 0 0 188.698 3.153 10 30 AGEERN C=C[C@H](C)[C@@H](C)C(=O)CCCC 238228188 572391485 /nfs/dbraw/zinc/39/14/85/572391485.db2.gz XOEDDWRHOIBRGX-VHSXEESVSA-N 0 0 168.280 3.204 10 30 AGEERN C=C[C@@H](C)[C@@H](C)C(=O)CCCC 238228224 572391724 /nfs/dbraw/zinc/39/17/24/572391724.db2.gz XOEDDWRHOIBRGX-NXEZZACHSA-N 0 0 168.280 3.204 10 30 AGEERN C=CCC[C@@H](C)C(=O)CCCC 238228054 572392683 /nfs/dbraw/zinc/39/26/83/572392683.db2.gz WBXGJZKLYIUABF-SNVBAGLBSA-N 0 0 168.280 3.348 10 30 AGEERN C=C[C@@H](CCC)C(=O)CCCC 238228317 572393000 /nfs/dbraw/zinc/39/30/00/572393000.db2.gz JWGVZHSETTVWNN-JTQLQIEISA-N 0 0 168.280 3.348 10 30 AGEERN CCCCCC[C@H]1C[C@]1(Cl)C=O 238227464 572393038 /nfs/dbraw/zinc/39/30/38/572393038.db2.gz LOTKSESIAGNYRO-UWVGGRQHSA-N 0 0 188.698 3.153 10 30 AGEERN C#CCCC(=O)[C@@H]1CCC[C@H](CC)C1 83784062 572394405 /nfs/dbraw/zinc/39/44/05/572394405.db2.gz NZZBAAOWXGGOFY-NWDGAFQWSA-N 0 0 192.302 3.185 10 30 AGEERN CCCCCCC[C@@H]1CC[C@@H]1O 308006860 572393597 /nfs/dbraw/zinc/39/35/97/572393597.db2.gz DNGLHDDNXOXOLZ-MNOVXSKESA-N 0 0 170.296 3.118 10 30 AGEERN C=C[C@](C)(C=O)CCCCCC 238228573 572393605 /nfs/dbraw/zinc/39/36/05/572393605.db2.gz QOJODHAJNTVYKI-NSHDSACASA-N 0 0 168.280 3.348 10 30 AGEERN CCCCCCC[C@@H]1CC[C@H]1O 308006848 572393645 /nfs/dbraw/zinc/39/36/45/572393645.db2.gz DNGLHDDNXOXOLZ-GHMZBOCLSA-N 0 0 170.296 3.118 10 30 AGEERN C=CCCCC(=O)[C@@H]1CC[C@H](C)C1 83785193 572393907 /nfs/dbraw/zinc/39/39/07/572393907.db2.gz GFWLKJHQDUCOON-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN C#CCCC(=O)[C@H]1CCC[C@@H](CC)C1 83784057 572394064 /nfs/dbraw/zinc/39/40/64/572394064.db2.gz NZZBAAOWXGGOFY-NEPJUHHUSA-N 0 0 192.302 3.185 10 30 AGEERN CCCCCCC[C@H]1CC[C@H]1O 308007098 572394076 /nfs/dbraw/zinc/39/40/76/572394076.db2.gz DNGLHDDNXOXOLZ-WDEREUQCSA-N 0 0 170.296 3.118 10 30 AGEERN CCCCCCC[C@H]1CC[C@@H]1O 308006869 572394149 /nfs/dbraw/zinc/39/41/49/572394149.db2.gz DNGLHDDNXOXOLZ-QWRGUYRKSA-N 0 0 170.296 3.118 10 30 AGEERN C=C[C@H](C)CC[C@H](C=O)C(C)C 238229828 572394707 /nfs/dbraw/zinc/39/47/07/572394707.db2.gz KTVXDGUSFUBYLU-WDEREUQCSA-N 0 0 168.280 3.060 10 30 AGEERN C=CCC(=O)[C@@H]1CCC[C@H](CC)C1 83784168 572394929 /nfs/dbraw/zinc/39/49/29/572394929.db2.gz IXBXGBHJQDKUNJ-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN C=CCCCC(=O)[C@H]1CC[C@@H](C)C1 83785187 572395816 /nfs/dbraw/zinc/39/58/16/572395816.db2.gz GFWLKJHQDUCOON-MNOVXSKESA-N 0 0 180.291 3.348 10 30 AGEERN C=C[C@H](CCC)C(=O)CCCC 238226759 572395849 /nfs/dbraw/zinc/39/58/49/572395849.db2.gz JWGVZHSETTVWNN-SNVBAGLBSA-N 0 0 168.280 3.348 10 30 AGEERN CCCCCCC[C@@H](F)C(C)=O 238228784 572397018 /nfs/dbraw/zinc/39/70/18/572397018.db2.gz KWCXKQLHLURIEO-SNVBAGLBSA-N 0 0 174.259 3.274 10 30 AGEERN C#CCCC(=O)[C@@H]1CCC[C@@H](CC)C1 83784061 572397151 /nfs/dbraw/zinc/39/71/51/572397151.db2.gz NZZBAAOWXGGOFY-VXGBXAGGSA-N 0 0 192.302 3.185 10 30 AGEERN CCCCCC[C@](F)(Cl)C=O 238229557 572397159 /nfs/dbraw/zinc/39/71/59/572397159.db2.gz IBPJYZLIUYMMCR-MRVPVSSYSA-N 0 0 180.650 3.060 10 30 AGEERN C=CCC(=O)[C@H]1CCC[C@@H](CC)C1 83784163 572397328 /nfs/dbraw/zinc/39/73/28/572397328.db2.gz IXBXGBHJQDKUNJ-MNOVXSKESA-N 0 0 180.291 3.348 10 30 AGEERN C=CCCCC(=O)[C@H]1CC[C@H](C)C1 83785189 572397746 /nfs/dbraw/zinc/39/77/46/572397746.db2.gz GFWLKJHQDUCOON-QWRGUYRKSA-N 0 0 180.291 3.348 10 30 AGEERN C=CCCC[C@@H](CO)CC(=C)Cl 238701957 572398080 /nfs/dbraw/zinc/39/80/80/572398080.db2.gz XWSIXEBNEHDJTE-SNVBAGLBSA-N 0 0 188.698 3.094 10 30 AGEERN C=CCCCCCC[C@@H](O)CC=C 238701678 572398146 /nfs/dbraw/zinc/39/81/46/572398146.db2.gz TWZVOXFVVPYHBN-LBPRGKRZSA-N 0 0 182.307 3.450 10 30 in-vitro AGEERN C=CCCC[C@@H](CO)c1ccccc1 238701968 572398301 /nfs/dbraw/zinc/39/83/01/572398301.db2.gz NSONWYMMKWBXPY-ZDUSSCGKSA-N 0 0 190.286 3.119 10 30 AGEERN C#C[C@H](O)CCCCCCCCC=C 238701741 572398401 /nfs/dbraw/zinc/39/84/01/572398401.db2.gz RNQPIAMSPKTGEH-ZDUSSCGKSA-N 0 0 194.318 3.287 10 30 AGEERN CCCCC(=C=C(C)C)CC=O 238231532 572398424 /nfs/dbraw/zinc/39/84/24/572398424.db2.gz DURDWNIMIUOQHG-UHFFFAOYSA-N 0 0 166.264 3.257 10 30 AGEERN CCCCCCc1ccc(CC=O)o1 238231621 572398456 /nfs/dbraw/zinc/39/84/56/572398456.db2.gz JFBHUKXDNPDMJE-UHFFFAOYSA-N 0 0 194.274 3.144 10 30 AGEERN C#CC[C@H](O)CCCCCCCC=C 238701708 572398710 /nfs/dbraw/zinc/39/87/10/572398710.db2.gz AMQDMGSQEGGPAN-ZDUSSCGKSA-N 0 0 194.318 3.287 10 30 AGEERN CCCCCCC1=CC=C(C)C1=O 238231539 572399123 /nfs/dbraw/zinc/39/91/23/572399123.db2.gz GGJKXRDLJGIWCF-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN C=C1[C@@H](CO)[C@@]1(C)CCCCCC 238229958 572399202 /nfs/dbraw/zinc/39/92/02/572399202.db2.gz MZQFRIXYFYVEDX-NEPJUHHUSA-N 0 0 182.307 3.141 10 30 AGEERN C=C1[C@H](CO)[C@@]1(C)CCCCCC 238229947 572399206 /nfs/dbraw/zinc/39/92/06/572399206.db2.gz MZQFRIXYFYVEDX-RYUDHWBXSA-N 0 0 182.307 3.141 10 30 AGEERN C=CCCC(=C)[C@@H](O)CCCC 238231687 572399334 /nfs/dbraw/zinc/39/93/34/572399334.db2.gz KVSYROMEPFOLHL-NSHDSACASA-N 0 0 168.280 3.060 10 30 AGEERN C=CCC[C@@]12C[C@@H]1[C@H](O)CC(C)(C)C2 307217159 572399872 /nfs/dbraw/zinc/39/98/72/572399872.db2.gz MJMQYSHUOHPOAF-WZRBSPASSA-N 0 0 194.318 3.140 10 30 AGEERN C=C=C(C)[C@H](O)CCCCCCC 238229962 572400422 /nfs/dbraw/zinc/40/04/22/572400422.db2.gz QOLZCPCMPFMRLX-GFCCVEGCSA-N 0 0 182.307 3.439 10 30 AGEERN C=C[C@@H](C)CC[C@H](C=O)C(C)C 238230045 572400523 /nfs/dbraw/zinc/40/05/23/572400523.db2.gz KTVXDGUSFUBYLU-GHMZBOCLSA-N 0 0 168.280 3.060 10 30 AGEERN C=C(CC(C)C)[C@@H](O)CCCC 238231668 572400545 /nfs/dbraw/zinc/40/05/45/572400545.db2.gz BWFXKNLQCCINAG-NSHDSACASA-N 0 0 170.296 3.140 10 30 AGEERN CCCCCCC[C@@H](O)CC(F)F 238230135 572401160 /nfs/dbraw/zinc/40/11/60/572401160.db2.gz BFVZFWBUMSCJCB-SECBINFHSA-N 0 0 194.265 3.363 10 30 AGEERN C=C(c1ccccc1)[C@@H](O)CCCC 238231746 572401536 /nfs/dbraw/zinc/40/15/36/572401536.db2.gz FUVWWHGKCJMWBQ-ZDUSSCGKSA-N 0 0 190.286 3.251 10 30 AGEERN C/C=C(/CC)C(=O)c1ccccc1 208620665 572401663 /nfs/dbraw/zinc/40/16/63/572401663.db2.gz ULXVVHGEQDTVPV-KMKOMSMNSA-N 0 0 174.243 3.226 10 30 AGEERN C#Cc1nc(-c2ccccc2)sc1C 307208857 572402296 /nfs/dbraw/zinc/40/22/96/572402296.db2.gz OLRJOYRHVSQGPN-UHFFFAOYSA-N 0 0 199.278 3.100 10 30 AGEERN C=C1C[C@@H]1[C@H](O)CCCCCCC 238230537 572402743 /nfs/dbraw/zinc/40/27/43/572402743.db2.gz HUCAVMFTMRFFOG-NWDGAFQWSA-N 0 0 182.307 3.284 10 30 AGEERN C=C1C[C@H]1[C@H](O)CCCCCCC 238230414 572403271 /nfs/dbraw/zinc/40/32/71/572403271.db2.gz HUCAVMFTMRFFOG-VXGBXAGGSA-N 0 0 182.307 3.284 10 30 AGEERN CC[C@H](C)CC[C@H](C)CC=O 117103752 572403483 /nfs/dbraw/zinc/40/34/83/572403483.db2.gz DKTPJZSJYMIJCI-UWVGGRQHSA-N 0 0 156.269 3.038 10 30 AGEERN CC(C)(C#N)Cc1ccc2c(c1)CCC2 83775588 572406927 /nfs/dbraw/zinc/40/69/27/572406927.db2.gz VBFYXAVJBYTHIH-UHFFFAOYSA-N 0 0 199.297 3.268 10 30 AGEERN CC(C)C[C@H](C)CCCC=O 117102630 572403635 /nfs/dbraw/zinc/40/36/35/572403635.db2.gz AGSFROYFHPLHKA-SNVBAGLBSA-N 0 0 156.269 3.038 10 30 AGEERN C=CC[C@@](C)(O)[C@@H]1CC2CCC1CC2 307219778 572403993 /nfs/dbraw/zinc/40/39/93/572403993.db2.gz HJEMQFKSLVDPIT-FIYWTHMPSA-N 0 0 194.318 3.140 10 30 AGEERN C#CCC[C@H](O)[C@H](CCC)CC(C)C 308016012 572404011 /nfs/dbraw/zinc/40/40/11/572404011.db2.gz GCVLPXKKGACOCU-OLZOCXBDSA-N 0 0 196.334 3.223 10 30 AGEERN CCCCCC[C@H](C)[C@H](C)C=O 117100337 572404012 /nfs/dbraw/zinc/40/40/12/572404012.db2.gz VCEVVGHNFPONFM-WDEREUQCSA-N 0 0 170.296 3.428 10 30 AGEERN CCC[C@@H](C)CC1(C#N)CCOCC1 83776301 572404125 /nfs/dbraw/zinc/40/41/25/572404125.db2.gz QBQRNEXUZYVIET-LLVKDONJSA-N 0 0 195.306 3.133 10 30 AGEERN CCc1ccc(CC2(C#N)CCC2)cc1 83776011 572404134 /nfs/dbraw/zinc/40/41/34/572404134.db2.gz WWMUVGIKZKTMNB-UHFFFAOYSA-N 0 0 199.297 3.485 10 30 AGEERN CCC[C@H](C)C[C@@]1(C#N)CCCC1=O 83776764 572404158 /nfs/dbraw/zinc/40/41/58/572404158.db2.gz XMYQMDUFFQABIP-CMPLNLGQSA-N 0 0 193.290 3.076 10 30 AGEERN C#CCC[C@@H](O)[C@H](CCC)CC(C)C 308016010 572404195 /nfs/dbraw/zinc/40/41/95/572404195.db2.gz GCVLPXKKGACOCU-CHWSQXEVSA-N 0 0 196.334 3.223 10 30 AGEERN CCCCCC[C@](C)(C#N)C(C)=O 83776778 572404199 /nfs/dbraw/zinc/40/41/99/572404199.db2.gz PYZDOOQGKCZZMB-LLVKDONJSA-N 0 0 181.279 3.076 10 30 AGEERN CCOCC[C@]1(C#N)CCC[C@H](C)C1 83776055 572404209 /nfs/dbraw/zinc/40/42/09/572404209.db2.gz UVNMVIBDJMPBCI-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@](C)(C#N)CCOCCC(C)C 83775813 572404217 /nfs/dbraw/zinc/40/42/17/572404217.db2.gz VWZKYAOAHCUAIW-LBPRGKRZSA-N 0 0 197.322 3.379 10 30 AGEERN CCCCCC[C@H](C)[C@@H](C)C=O 117100334 572404220 /nfs/dbraw/zinc/40/42/20/572404220.db2.gz VCEVVGHNFPONFM-QWRGUYRKSA-N 0 0 170.296 3.428 10 30 AGEERN CCCCOCC[C@@](C)(C#N)CC 83775852 572404481 /nfs/dbraw/zinc/40/44/81/572404481.db2.gz QTAGLCUBFINUIB-NSHDSACASA-N 0 0 183.295 3.133 10 30 AGEERN CC[C@](C)(C#N)CCC[C@H]1CCCO1 83775911 572404490 /nfs/dbraw/zinc/40/44/90/572404490.db2.gz RLQONCFTKHMDQD-RYUDHWBXSA-N 0 0 195.306 3.276 10 30 AGEERN CCC1CCC(C#N)(CCOC)CC1 83778144 572404520 /nfs/dbraw/zinc/40/45/20/572404520.db2.gz PTWIZUORCUYWPA-UHFFFAOYSA-N 0 0 195.306 3.133 10 30 AGEERN CC(C)OCCC1(C#N)CCCCC1 83775530 572404632 /nfs/dbraw/zinc/40/46/32/572404632.db2.gz NCTSCDOBZOWPGX-UHFFFAOYSA-N 0 0 195.306 3.276 10 30 AGEERN C#CCC[C@H](O)[C@@H](CCC)CC(C)C 308016016 572404742 /nfs/dbraw/zinc/40/47/42/572404742.db2.gz GCVLPXKKGACOCU-STQMWFEESA-N 0 0 196.334 3.223 10 30 AGEERN CC/C=C/c1ccccc1CC#N 44368741 572404744 /nfs/dbraw/zinc/40/47/44/572404744.db2.gz XUKTXQYLIQRTMK-ZZXKWVIFSA-N 0 0 171.243 3.176 10 30 AGEERN C=C(CCO)c1ccc(C(C)C)cc1 238233946 572404823 /nfs/dbraw/zinc/40/48/23/572404823.db2.gz QMGXMTCAXVWIMU-UHFFFAOYSA-N 0 0 190.286 3.206 10 30 AGEERN CCCCCC[C@]1(C#N)CCCC1=O 83776647 572404836 /nfs/dbraw/zinc/40/48/36/572404836.db2.gz WSEXVPXEZVSYGM-GFCCVEGCSA-N 0 0 193.290 3.220 10 30 AGEERN C#CCC[C@@H](O)[C@@H](CCC)CC(C)C 308016014 572404874 /nfs/dbraw/zinc/40/48/74/572404874.db2.gz GCVLPXKKGACOCU-QWHCGFSZSA-N 0 0 196.334 3.223 10 30 AGEERN CCCCCC[C@@](C)(C#N)C(C)=O 83776777 572404904 /nfs/dbraw/zinc/40/49/04/572404904.db2.gz PYZDOOQGKCZZMB-NSHDSACASA-N 0 0 181.279 3.076 10 30 AGEERN CCOCC[C@@]1(C#N)CCC[C@H](C)C1 83776056 572404915 /nfs/dbraw/zinc/40/49/15/572404915.db2.gz UVNMVIBDJMPBCI-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN COCCC[C@]1(C#N)CCC[C@H](C)C1 83776162 572404936 /nfs/dbraw/zinc/40/49/36/572404936.db2.gz LVRZLDJNYWIXRP-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@H](C)CCC[C@@H](C)CC=O 117096515 572404978 /nfs/dbraw/zinc/40/49/78/572404978.db2.gz LNLNPFRQLGQOQV-WDEREUQCSA-N 0 0 170.296 3.428 10 30 AGEERN COCCC[C@]1(C#N)CCC[C@@H](C)C1 83776161 572404991 /nfs/dbraw/zinc/40/49/91/572404991.db2.gz LVRZLDJNYWIXRP-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@@H](C)CCC[C@@H](C)CC=O 117096513 572405012 /nfs/dbraw/zinc/40/50/12/572405012.db2.gz LNLNPFRQLGQOQV-GHMZBOCLSA-N 0 0 170.296 3.428 10 30 AGEERN CC[C@](C)(C#N)CCC[C@@H]1CCCO1 83775909 572405015 /nfs/dbraw/zinc/40/50/15/572405015.db2.gz RLQONCFTKHMDQD-NEPJUHHUSA-N 0 0 195.306 3.276 10 30 AGEERN CCCCC[C@@]1(C#N)CCCCC1=O 83776563 572405033 /nfs/dbraw/zinc/40/50/33/572405033.db2.gz NMBBEJNVTHCBEN-LBPRGKRZSA-N 0 0 193.290 3.220 10 30 AGEERN CC(C)CC[C@H](C)CCC=O 117103972 572405064 /nfs/dbraw/zinc/40/50/64/572405064.db2.gz HRQHNMQNCMORPZ-SNVBAGLBSA-N 0 0 156.269 3.038 10 30 AGEERN CCCCCC[C@@]1(C#N)CCCC1=O 83776648 572405080 /nfs/dbraw/zinc/40/50/80/572405080.db2.gz WSEXVPXEZVSYGM-LBPRGKRZSA-N 0 0 193.290 3.220 10 30 AGEERN CC[C@@](C)(C#N)CCC[C@@H]1CCCO1 83775910 572405087 /nfs/dbraw/zinc/40/50/87/572405087.db2.gz RLQONCFTKHMDQD-VXGBXAGGSA-N 0 0 195.306 3.276 10 30 AGEERN N#CC1(CCC[C@@H]2CCCO2)CCC1 83776029 572405092 /nfs/dbraw/zinc/40/50/92/572405092.db2.gz VLXJQGIOVZLARD-LLVKDONJSA-N 0 0 193.290 3.030 10 30 AGEERN CC(C)CC[C@@H](C)CCC=O 117103970 572405121 /nfs/dbraw/zinc/40/51/21/572405121.db2.gz HRQHNMQNCMORPZ-JTQLQIEISA-N 0 0 156.269 3.038 10 30 AGEERN C=CC[C@H](O)C1CCC(CC)CC1 83778243 572405434 /nfs/dbraw/zinc/40/54/34/572405434.db2.gz VLAGYLWMCQFEOS-MCIGGMRASA-N 0 0 182.307 3.140 10 30 AGEERN CC[C@@](C)(C#N)CCC[C@H]1CCCO1 83775912 572405497 /nfs/dbraw/zinc/40/54/97/572405497.db2.gz RLQONCFTKHMDQD-NWDGAFQWSA-N 0 0 195.306 3.276 10 30 AGEERN CCCCCC[C@@H](C)[C@@H](C)C=O 117100330 572405576 /nfs/dbraw/zinc/40/55/76/572405576.db2.gz VCEVVGHNFPONFM-MNOVXSKESA-N 0 0 170.296 3.428 10 30 AGEERN CCOCC[C@@]1(C#N)CCC[C@@H](C)C1 83776058 572405654 /nfs/dbraw/zinc/40/56/54/572405654.db2.gz UVNMVIBDJMPBCI-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN CCC[C@@H](C)C[C@]1(C#N)CCCC1=O 83776761 572405661 /nfs/dbraw/zinc/40/56/61/572405661.db2.gz XMYQMDUFFQABIP-PWSUYJOCSA-N 0 0 193.290 3.076 10 30 AGEERN CCCCC/C=C(\C)CC=O 117093561 572405717 /nfs/dbraw/zinc/40/57/17/572405717.db2.gz PFGGHSNACWUAJM-JXMROGBWSA-N 0 0 154.253 3.102 10 30 AGEERN CCOCC[C@]1(C#N)CCC[C@@H](C)C1 83776057 572405797 /nfs/dbraw/zinc/40/57/97/572405797.db2.gz UVNMVIBDJMPBCI-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN C=C=C(CC=C)[C@H](O)c1ccccc1 238718483 572405809 /nfs/dbraw/zinc/40/58/09/572405809.db2.gz ZPTJDSUDEMFIDK-ZDUSSCGKSA-N 0 0 186.254 3.007 10 30 AGEERN C=CCCC(=C)[C@H](O)c1ccccc1 238718308 572405868 /nfs/dbraw/zinc/40/58/68/572405868.db2.gz QEEOHSWTIKXVDR-ZDUSSCGKSA-N 0 0 188.270 3.242 10 30 AGEERN CCCCCCC1(C#N)CCOCC1 83776244 572405925 /nfs/dbraw/zinc/40/59/25/572405925.db2.gz MKAMHVQEMIGOCI-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN N#CC1(c2cccs2)CCCCC1 52901740 572405928 /nfs/dbraw/zinc/40/59/28/572405928.db2.gz KTEMQFYJEQOWLW-UHFFFAOYSA-N 0 0 191.299 3.474 10 30 AGEERN C=C=C(CC=C)[C@H](O)c1ccsc1 238718490 572406079 /nfs/dbraw/zinc/40/60/79/572406079.db2.gz AFLVCOLNYZDFMU-NSHDSACASA-N 0 0 192.283 3.069 10 30 AGEERN C=CC[C@@H](O)C1CCC(CC)CC1 83778242 572406133 /nfs/dbraw/zinc/40/61/33/572406133.db2.gz VLAGYLWMCQFEOS-HTAVTVPLSA-N 0 0 182.307 3.140 10 30 AGEERN COCCC[C@@]1(C#N)CCC[C@@H](C)C1 83776159 572406152 /nfs/dbraw/zinc/40/61/52/572406152.db2.gz LVRZLDJNYWIXRP-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@@](C)(C#N)CCOCCC(C)C 83775814 572406273 /nfs/dbraw/zinc/40/62/73/572406273.db2.gz VWZKYAOAHCUAIW-GFCCVEGCSA-N 0 0 197.322 3.379 10 30 AGEERN Cc1cc(CC#N)cc(C)c1Cl 44369576 572406343 /nfs/dbraw/zinc/40/63/43/572406343.db2.gz ANQGWIDUSBPGEM-UHFFFAOYSA-N 0 0 179.650 3.023 10 30 AGEERN CCC[C@H](C)C[C@]1(C#N)CCCC1=O 83776762 572406349 /nfs/dbraw/zinc/40/63/49/572406349.db2.gz XMYQMDUFFQABIP-JQWIXIFHSA-N 0 0 193.290 3.076 10 30 AGEERN N#CC1(CCC[C@H]2CCCO2)CCC1 83776028 572406380 /nfs/dbraw/zinc/40/63/80/572406380.db2.gz VLXJQGIOVZLARD-NSHDSACASA-N 0 0 193.290 3.030 10 30 AGEERN CCOCCCC1(C#N)CCCCC1 83775527 572406454 /nfs/dbraw/zinc/40/64/54/572406454.db2.gz UXTIOKLUWGYRAY-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN CC(C)CCOCCC1(C#N)CCC1 83775982 572406458 /nfs/dbraw/zinc/40/64/58/572406458.db2.gz UCXARGDKNJNPFJ-UHFFFAOYSA-N 0 0 195.306 3.133 10 30 AGEERN CCCCOCCC1(C#N)CCCC1 83775676 572406637 /nfs/dbraw/zinc/40/66/37/572406637.db2.gz UTAYTZUZOMDQDH-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN CC[C@@H](C)CCC[C@H](C)CC=O 117096517 572406732 /nfs/dbraw/zinc/40/67/32/572406732.db2.gz LNLNPFRQLGQOQV-MNOVXSKESA-N 0 0 170.296 3.428 10 30 AGEERN N#CCC1CCCCCCC1 44368871 572406743 /nfs/dbraw/zinc/40/67/43/572406743.db2.gz FTOQUBBNNMDLEH-UHFFFAOYSA-N 0 0 151.253 3.261 10 30 AGEERN CCC[C@@H](C)C[C@@]1(C#N)CCCC1=O 83776763 572406750 /nfs/dbraw/zinc/40/67/50/572406750.db2.gz XMYQMDUFFQABIP-ZYHUDNBSSA-N 0 0 193.290 3.076 10 30 AGEERN CCC[C@H](C)CC1(C#N)CCOCC1 83776302 572406858 /nfs/dbraw/zinc/40/68/58/572406858.db2.gz QBQRNEXUZYVIET-NSHDSACASA-N 0 0 195.306 3.133 10 30 AGEERN CCOCCC1(C#N)CCC(C)CC1 83776202 572406877 /nfs/dbraw/zinc/40/68/77/572406877.db2.gz INNZZMPNORKUGG-UHFFFAOYSA-N 0 0 195.306 3.133 10 30 AGEERN CC(C)C[C@@H](C)CCCC=O 117102627 572406904 /nfs/dbraw/zinc/40/69/04/572406904.db2.gz AGSFROYFHPLHKA-JTQLQIEISA-N 0 0 156.269 3.038 10 30 AGEERN COCCC[C@@]1(C#N)CCC[C@H](C)C1 83776160 572406944 /nfs/dbraw/zinc/40/69/44/572406944.db2.gz LVRZLDJNYWIXRP-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@H](C)CCC[C@H](C)CC=O 117096519 572406946 /nfs/dbraw/zinc/40/69/46/572406946.db2.gz LNLNPFRQLGQOQV-QWRGUYRKSA-N 0 0 170.296 3.428 10 30 AGEERN C#CCCC(=O)C1CCC(CC)CC1 83778216 572406974 /nfs/dbraw/zinc/40/69/74/572406974.db2.gz ZLBHFIJJZLRDQZ-UHFFFAOYSA-N 0 0 192.302 3.185 10 30 AGEERN COCCCC1(C#N)CCC(C)CC1 83776230 572406991 /nfs/dbraw/zinc/40/69/91/572406991.db2.gz AKUSTADOQQUDFT-UHFFFAOYSA-N 0 0 195.306 3.133 10 30 AGEERN CCCCOCC[C@](C)(C#N)CC 83775851 572407045 /nfs/dbraw/zinc/40/70/45/572407045.db2.gz QTAGLCUBFINUIB-LLVKDONJSA-N 0 0 183.295 3.133 10 30 AGEERN CC[C@@H](C)CC[C@H](C)CC=O 117103750 572407070 /nfs/dbraw/zinc/40/70/70/572407070.db2.gz DKTPJZSJYMIJCI-ZJUUUORDSA-N 0 0 156.269 3.038 10 30 AGEERN CCCCC[C@]1(C#N)CCCCC1=O 83776562 572407095 /nfs/dbraw/zinc/40/70/95/572407095.db2.gz NMBBEJNVTHCBEN-GFCCVEGCSA-N 0 0 193.290 3.220 10 30 AGEERN C=C1CCC[C@@]2(C)CC[C@H]([C@H](C)O)[C@@H]12 307204176 572407196 /nfs/dbraw/zinc/40/71/96/572407196.db2.gz HYOWLPAATSMVLT-LOWDOPEQSA-N 0 0 194.318 3.140 10 30 AGEERN CC(C)=C/C=C1\Nc2ccccc2C1=O 238778885 572407213 /nfs/dbraw/zinc/40/72/13/572407213.db2.gz BOIVNWAXBYRSQP-WQLSENKSSA-N 0 0 199.253 3.145 10 30 AGEERN CCC[C@](C#N)(C[C@H](O)CC)C(C)C 238232426 572407559 /nfs/dbraw/zinc/40/75/59/572407559.db2.gz JFHDQRLCVLETDL-VXGBXAGGSA-N 0 0 197.322 3.113 10 30 AGEERN C=CCCC[C@H](CO)CCCC 238792698 572407589 /nfs/dbraw/zinc/40/75/89/572407589.db2.gz SGIALBAFIRZHAP-LLVKDONJSA-N 0 0 170.296 3.141 10 30 AGEERN CCCCC[C@H](CC=O)SCC 238232032 572407659 /nfs/dbraw/zinc/40/76/59/572407659.db2.gz LCWLMSYEAFQEKB-SNVBAGLBSA-N 0 0 188.336 3.277 10 30 AGEERN CCC[C@](C#N)(C[C@@H](O)CC)C(C)C 238232412 572408131 /nfs/dbraw/zinc/40/81/31/572408131.db2.gz JFHDQRLCVLETDL-NWDGAFQWSA-N 0 0 197.322 3.113 10 30 AGEERN CC[C@H]1CCC[C@@](C#N)(CCOC)C1 83781726 572408188 /nfs/dbraw/zinc/40/81/88/572408188.db2.gz QOIVCZFTPOVUTO-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN C=CC[C@@H](O)C1CCC(C(C)C)CC1 83780503 572408222 /nfs/dbraw/zinc/40/82/22/572408222.db2.gz VFEKZEMNAMVINK-WXRRBKDZSA-N 0 0 196.334 3.386 10 30 AGEERN CCOCCC[C@@]1(C#N)CC[C@H](C)C1 83781929 572408253 /nfs/dbraw/zinc/40/82/53/572408253.db2.gz VHFFQWKVKZATLT-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN CCCCO[C@@H](C#N)c1ccccc1 238232025 572408531 /nfs/dbraw/zinc/40/85/31/572408531.db2.gz BZMHWQUJTBZFBM-LBPRGKRZSA-N 0 0 189.258 3.068 10 30 AGEERN CCOCCC[C@]1(C#N)CC[C@@H](C)C1 83781931 572408632 /nfs/dbraw/zinc/40/86/32/572408632.db2.gz VHFFQWKVKZATLT-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN CCCC[C@H](C=O)C[Si](C)(C)C 238792789 572408696 /nfs/dbraw/zinc/40/86/96/572408696.db2.gz DRTMMYILFGTYRA-SNVBAGLBSA-N 0 0 186.371 3.330 10 30 AGEERN CC(C)OCC[C@]1(C#N)CC[C@@H](C)C1 83781998 572408789 /nfs/dbraw/zinc/40/87/89/572408789.db2.gz BGZRJIOYTPTUFS-VXGBXAGGSA-N 0 0 195.306 3.131 10 30 AGEERN C=C[C@@H](CCCO)CCCCC 238232468 572408945 /nfs/dbraw/zinc/40/89/45/572408945.db2.gz COGGSUSGMPGVLM-LLVKDONJSA-N 0 0 170.296 3.141 10 30 AGEERN C=CCC[C@H](O)C1CCCCCC1 83779295 572409105 /nfs/dbraw/zinc/40/91/05/572409105.db2.gz MWRGJIHHRNIJAD-LBPRGKRZSA-N 0 0 182.307 3.284 10 30 AGEERN C#CCC(=O)C1CCC(CCC)CC1 83780158 572409190 /nfs/dbraw/zinc/40/91/90/572409190.db2.gz YDYYIMRLYLIJID-UHFFFAOYSA-N 0 0 192.302 3.185 10 30 AGEERN CC(C)OCC[C@@]1(C#N)CC[C@@H](C)C1 83781993 572409194 /nfs/dbraw/zinc/40/91/94/572409194.db2.gz BGZRJIOYTPTUFS-NEPJUHHUSA-N 0 0 195.306 3.131 10 30 AGEERN CC[C@H]1CCC[C@](C#N)(CCOC)C1 83781722 572409199 /nfs/dbraw/zinc/40/91/99/572409199.db2.gz QOIVCZFTPOVUTO-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN COCCCC1(C#N)CCCCCC1 83779007 572409226 /nfs/dbraw/zinc/40/92/26/572409226.db2.gz ICDLYJRQJNFEDK-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN CC(C)OCC[C@]1(C#N)CC[C@H](C)C1 83781999 572409376 /nfs/dbraw/zinc/40/93/76/572409376.db2.gz BGZRJIOYTPTUFS-NWDGAFQWSA-N 0 0 195.306 3.131 10 30 AGEERN CCOCCC[C@]1(C#N)CC[C@H](C)C1 83781927 572409599 /nfs/dbraw/zinc/40/95/99/572409599.db2.gz VHFFQWKVKZATLT-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN C=CCC[C@@H](CCCCC)NC(C)=O 238232266 572409743 /nfs/dbraw/zinc/40/97/43/572409743.db2.gz QGCNMOCMNPVKEZ-LBPRGKRZSA-N 0 0 197.322 3.038 10 30 AGEERN CC[C@@H]1CCC[C@@](C#N)(CCOC)C1 83781724 572410010 /nfs/dbraw/zinc/41/00/10/572410010.db2.gz QOIVCZFTPOVUTO-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN CC(C)OCC[C@@]1(C#N)CC[C@H](C)C1 83781995 572410034 /nfs/dbraw/zinc/41/00/34/572410034.db2.gz BGZRJIOYTPTUFS-RYUDHWBXSA-N 0 0 195.306 3.131 10 30 AGEERN C=CCCC(=O)C1CCCCCC1 83779164 572410037 /nfs/dbraw/zinc/41/00/37/572410037.db2.gz NKPCKZDWZXAMDY-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN CCOCCC1(C#N)CCCCCC1 83778980 572410237 /nfs/dbraw/zinc/41/02/37/572410237.db2.gz AWVAYQLWGARLNJ-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN C=C(C)/C(C)=C\[C@H](O)CCCC 238794413 572412534 /nfs/dbraw/zinc/41/25/34/572412534.db2.gz MFNDXFYUSXAWGX-HIJJYWJESA-N 0 0 168.280 3.060 10 30 AGEERN CC[C@@H]1CCC[C@](C#N)(CCOC)C1 83781720 572410415 /nfs/dbraw/zinc/41/04/15/572410415.db2.gz QOIVCZFTPOVUTO-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN C=C(C)[C@@H](CCO)CCCCC 238232509 572410441 /nfs/dbraw/zinc/41/04/41/572410441.db2.gz RKEOCKBHNYOMDF-LLVKDONJSA-N 0 0 170.296 3.141 10 30 AGEERN C#CC[C@H](O)/C=C/C=C/CCCCC 238235166 572412906 /nfs/dbraw/zinc/41/29/06/572412906.db2.gz BOEUOJVPVWXVGI-OIQGXTPOSA-N 0 0 192.302 3.063 10 30 AGEERN C=CCC(=C)C[C@@H](O)CCCC 238233032 572413822 /nfs/dbraw/zinc/41/38/22/572413822.db2.gz SODKTWUJUSAXBB-NSHDSACASA-N 0 0 168.280 3.060 10 30 AGEERN CCC[C@@H](CC=O)c1cccc(C)c1 238795269 572411162 /nfs/dbraw/zinc/41/11/62/572411162.db2.gz DQYMVSWETCNOII-LBPRGKRZSA-N 0 0 190.286 3.468 10 30 AGEERN C#C/C(=C\[C@H](O)C(C)C)CCCCC 238234248 572411233 /nfs/dbraw/zinc/41/12/33/572411233.db2.gz ZJXMIUQDFVVASZ-XSNHNAGMSA-N 0 0 194.318 3.143 10 30 AGEERN CCC[C@@H](CC=O)c1ccc(C)cc1 238795267 572411483 /nfs/dbraw/zinc/41/14/83/572411483.db2.gz ZQSPHXPOMSECDF-LBPRGKRZSA-N 0 0 190.286 3.468 10 30 AGEERN C/C(=C/CC[C@H](O)C(C)C)CCC#N 238792550 572411503 /nfs/dbraw/zinc/41/15/03/572411503.db2.gz HVQJSVPOXOICJT-DSDFTUOUSA-N 0 0 195.306 3.034 10 30 AGEERN C/C=C/[C@H](O)C#C/C=C/CCCCC 238234876 572411629 /nfs/dbraw/zinc/41/16/29/572411629.db2.gz XGTGNZZWVXMXQO-KBJASWNKSA-N 0 0 192.302 3.063 10 30 AGEERN C=CC/C(=C/CCCCC)[C@@H](C)O 238234587 572411840 /nfs/dbraw/zinc/41/18/40/572411840.db2.gz NOVJTPNEGYHAJV-JPQYHBGPSA-N 0 0 182.307 3.450 10 30 AGEERN CC(C)(C)ON=C1CCCC1(C)C 379409158 572411931 /nfs/dbraw/zinc/41/19/31/572411931.db2.gz CGNUPLZTHRTXIP-UHFFFAOYSA-N 0 0 183.295 3.368 10 30 AGEERN C=CCc1sccc1[C@H](O)C(C)C 238793212 572412265 /nfs/dbraw/zinc/41/22/65/572412265.db2.gz LDRKXFRRLKORCA-LLVKDONJSA-N 0 0 196.315 3.166 10 30 AGEERN CCCCC/C=C/CC#CC[C@H](C)O 238235407 572412274 /nfs/dbraw/zinc/41/22/74/572412274.db2.gz OKXRXGVSMLZTFE-GWJCSSMESA-N 0 0 194.318 3.287 10 30 AGEERN C=C(C)[C@@H]1CC[C@H](C)[C@@H]([C@H](C)CO)C1 307260449 572412310 /nfs/dbraw/zinc/41/23/10/572412310.db2.gz MSUBGCBNVPXBHZ-LOWDOPEQSA-N 0 0 196.334 3.243 10 30 AGEERN C=C[Si](C)(C)[C@@H](C(C)C)[C@H](C)C=O 238793510 572412624 /nfs/dbraw/zinc/41/26/24/572412624.db2.gz SXWFGAHDTGDHFY-MNOVXSKESA-N 0 0 198.382 3.281 10 30 AGEERN C=C(c1ccccc1)[C@H](O)CCCC 238794058 572412843 /nfs/dbraw/zinc/41/28/43/572412843.db2.gz FUVWWHGKCJMWBQ-CYBMUJFWSA-N 0 0 190.286 3.251 10 30 AGEERN C=C(C)[C@@](C)(O)[C@H]1CC2CCC1CC2 307224756 572412911 /nfs/dbraw/zinc/41/29/11/572412911.db2.gz SXTGQYKWDZZSCS-IFWUJCSASA-N 0 0 194.318 3.140 10 30 AGEERN C#C/C(=C\[C@@H](O)C(C)C)CCCCC 238234223 572412970 /nfs/dbraw/zinc/41/29/70/572412970.db2.gz ZJXMIUQDFVVASZ-RSKUSDAESA-N 0 0 194.318 3.143 10 30 AGEERN C#CCC[C@H](O)C1(C)CCCCCC1 307275268 572413004 /nfs/dbraw/zinc/41/30/04/572413004.db2.gz PIIZKTSBSYSTEO-LBPRGKRZSA-N 0 0 194.318 3.121 10 30 AGEERN C=C(C)CC(=C)C[C@H](O)CCCC 238794154 572413801 /nfs/dbraw/zinc/41/38/01/572413801.db2.gz DRPPZCHHLWGJDW-GFCCVEGCSA-N 0 0 182.307 3.450 10 30 AGEERN CCCCC/C=C/CC#CC[C@@H](C)O 238235391 572413577 /nfs/dbraw/zinc/41/35/77/572413577.db2.gz OKXRXGVSMLZTFE-SBDDDAINSA-N 0 0 194.318 3.287 10 30 AGEERN C=CC/C(C)=C\[C@H](O)CCCC 238794416 572413584 /nfs/dbraw/zinc/41/35/84/572413584.db2.gz FZQYFZLQUNQUJD-DWOQACPDSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCO[C@H](C#N)c1ccccc1 238234577 572413585 /nfs/dbraw/zinc/41/35/85/572413585.db2.gz BZMHWQUJTBZFBM-GFCCVEGCSA-N 0 0 189.258 3.068 10 30 AGEERN C=CCC(=C)C[C@H](O)CCCC 238794155 572413649 /nfs/dbraw/zinc/41/36/49/572413649.db2.gz SODKTWUJUSAXBB-LLVKDONJSA-N 0 0 168.280 3.060 10 30 AGEERN CCCCCCC[C@H](F)C(C)=O 238234333 572413663 /nfs/dbraw/zinc/41/36/63/572413663.db2.gz KWCXKQLHLURIEO-JTQLQIEISA-N 0 0 174.259 3.274 10 30 AGEERN C=C(C)CC(=C)C[C@@H](O)CCCC 238233009 572413724 /nfs/dbraw/zinc/41/37/24/572413724.db2.gz DRPPZCHHLWGJDW-LBPRGKRZSA-N 0 0 182.307 3.450 10 30 AGEERN C=CC/C(=C/CCCCC)[C@H](C)O 238234603 572413908 /nfs/dbraw/zinc/41/39/08/572413908.db2.gz NOVJTPNEGYHAJV-NIANNCQZSA-N 0 0 182.307 3.450 10 30 AGEERN C=C(CC(C)C)[C@H](O)CCCC 238794054 572413910 /nfs/dbraw/zinc/41/39/10/572413910.db2.gz BWFXKNLQCCINAG-LLVKDONJSA-N 0 0 170.296 3.140 10 30 AGEERN C=C[Si](C)(C)[C@@H](C(C)C)[C@@H](C)C=O 238793421 572414418 /nfs/dbraw/zinc/41/44/18/572414418.db2.gz SXWFGAHDTGDHFY-QWRGUYRKSA-N 0 0 198.382 3.281 10 30 AGEERN CCCCC#C[C@@H](CO)CCCCC 238233112 572414437 /nfs/dbraw/zinc/41/44/37/572414437.db2.gz DZKNXNKTQVSHKG-ZDUSSCGKSA-N 0 0 196.334 3.369 10 30 AGEERN CON=C1CC[C@H](C(C)C)[C@@H](C)C1 379408079 572414625 /nfs/dbraw/zinc/41/46/25/572414625.db2.gz AJOUJUOICDSZMD-GXSJLCMTSA-N 0 0 183.295 3.081 10 30 AGEERN C=C1C[C@@H]1[C@@H](O)CCCCCCC 238235920 572414848 /nfs/dbraw/zinc/41/48/48/572414848.db2.gz HUCAVMFTMRFFOG-RYUDHWBXSA-N 0 0 182.307 3.284 10 30 AGEERN C=CCCC(=O)[C@H]1CC[C@@H](CC)C1 83798121 572414954 /nfs/dbraw/zinc/41/49/54/572414954.db2.gz YXHNQQLKFPEPBN-MNOVXSKESA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@@](C)(O)[C@H]1CC2CCC1CC2 307219779 572415022 /nfs/dbraw/zinc/41/50/22/572415022.db2.gz HJEMQFKSLVDPIT-IFWUJCSASA-N 0 0 194.318 3.140 10 30 AGEERN CON=C1CCC[C@H](C(C)C)CC1 379409510 572415179 /nfs/dbraw/zinc/41/51/79/572415179.db2.gz DDWRWOMEIGBTCZ-JTQLQIEISA-N 0 0 183.295 3.225 10 30 AGEERN CCOCC[C@]1(C#N)CC[C@@H](CC)C1 83791647 572415391 /nfs/dbraw/zinc/41/53/91/572415391.db2.gz BTFIIDVFUIQEEG-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN CON=C1CCC[C@@H](C(C)C)CC1 379409511 572415588 /nfs/dbraw/zinc/41/55/88/572415588.db2.gz DDWRWOMEIGBTCZ-SNVBAGLBSA-N 0 0 183.295 3.225 10 30 AGEERN C=CCCC(=O)[C@@H]1CC[C@@H](CC)C1 83798125 572415600 /nfs/dbraw/zinc/41/56/00/572415600.db2.gz YXHNQQLKFPEPBN-GHMZBOCLSA-N 0 0 180.291 3.348 10 30 AGEERN CCOCC[C@]1(C#N)CC[C@H](CC)C1 83791650 572415689 /nfs/dbraw/zinc/41/56/89/572415689.db2.gz BTFIIDVFUIQEEG-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN CCCCCCC[C@@H](C=O)SC 238236146 572415717 /nfs/dbraw/zinc/41/57/17/572415717.db2.gz GWBDQEMLZQCRMW-JTQLQIEISA-N 0 0 188.336 3.277 10 30 AGEERN C=C(C)/C(C)=C\[C@@H](O)CCCC 238236806 572415842 /nfs/dbraw/zinc/41/58/42/572415842.db2.gz MFNDXFYUSXAWGX-IEHMKBBKSA-N 0 0 168.280 3.060 10 30 AGEERN C=C[C@H](CCC)[C@@H](CC)C(C)=O 238794745 572415974 /nfs/dbraw/zinc/41/59/74/572415974.db2.gz FDQPEMNWRBHMMT-MNOVXSKESA-N 0 0 168.280 3.204 10 30 AGEERN C=CCCC(=O)[C@H]1CC[C@H](CC)C1 83798123 572415989 /nfs/dbraw/zinc/41/59/89/572415989.db2.gz YXHNQQLKFPEPBN-QWRGUYRKSA-N 0 0 180.291 3.348 10 30 AGEERN C=C=C(C)[C@@H](O)CCCCCCC 238235411 572416050 /nfs/dbraw/zinc/41/60/50/572416050.db2.gz QOLZCPCMPFMRLX-LBPRGKRZSA-N 0 0 182.307 3.439 10 30 AGEERN CC[C@H]1CC[C@](C#N)(CCCOC)C1 83791852 572416069 /nfs/dbraw/zinc/41/60/69/572416069.db2.gz GNHOACFSJFIIMB-NWDGAFQWSA-N 0 0 195.306 3.133 10 30 AGEERN C=C(C(C)C)[C@@H](O)CCCCC 238236606 572416078 /nfs/dbraw/zinc/41/60/78/572416078.db2.gz NYJUNCJRXQENGA-NSHDSACASA-N 0 0 170.296 3.140 10 30 AGEERN N#CCc1ccc(C2CCCC2)s1 214664951 572416092 /nfs/dbraw/zinc/41/60/92/572416092.db2.gz LDEXDSSXXMQONA-UHFFFAOYSA-N 0 0 191.299 3.472 10 30 AGEERN CCC[C@H](C#N)C(=O)C1(C)CCCC1 87316860 572416113 /nfs/dbraw/zinc/41/61/13/572416113.db2.gz QMIZKWYSXKOFBN-SNVBAGLBSA-N 0 0 193.290 3.076 10 30 AGEERN CCC[C@@]1(C#N)CCc2ccccc2C1 83792080 572416120 /nfs/dbraw/zinc/41/61/20/572416120.db2.gz WEWMTCYHDCXQLF-CQSZACIVSA-N 0 0 199.297 3.485 10 30 AGEERN CCC[C@@H](C#N)C(=O)C1(C)CCCC1 87316859 572417038 /nfs/dbraw/zinc/41/70/38/572417038.db2.gz QMIZKWYSXKOFBN-JTQLQIEISA-N 0 0 193.290 3.076 10 30 AGEERN CC(C)C[C@]1(C#N)CCc2ccccc21 83792031 572416205 /nfs/dbraw/zinc/41/62/05/572416205.db2.gz BOAGYGLHJOENHI-AWEZNQCLSA-N 0 0 199.297 3.440 10 30 AGEERN C=C[C@H](CCC)c1ccccc1N 238794783 572416260 /nfs/dbraw/zinc/41/62/60/572416260.db2.gz ZXDHNGKVZCRRPC-SNVBAGLBSA-N 0 0 175.275 3.339 10 30 AGEERN C=C(C)[C@@H](CCCC)[C@@H](O)CC 238794532 572416346 /nfs/dbraw/zinc/41/63/46/572416346.db2.gz VLXKJCADKNIAFD-MNOVXSKESA-N 0 0 170.296 3.140 10 30 AGEERN CC[C@@H]1CC[C@](C#N)(CCCOC)C1 83791850 572416347 /nfs/dbraw/zinc/41/63/47/572416347.db2.gz GNHOACFSJFIIMB-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN C=C[C@H](CCC)[C@H](CC)C(C)=O 238794764 572417047 /nfs/dbraw/zinc/41/70/47/572417047.db2.gz FDQPEMNWRBHMMT-GHMZBOCLSA-N 0 0 168.280 3.204 10 30 AGEERN CON=C1CC[C@H](C(C)C)[C@H](C)C1 379408081 572416403 /nfs/dbraw/zinc/41/64/03/572416403.db2.gz AJOUJUOICDSZMD-MWLCHTKSSA-N 0 0 183.295 3.081 10 30 AGEERN C=C[C@]1(CCCC)CCCC1=O 238796295 572416404 /nfs/dbraw/zinc/41/64/04/572416404.db2.gz BUUDEKVTNBBSHG-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN C=C1C[C@](CC)(CCCC)C1=O 238796309 572416408 /nfs/dbraw/zinc/41/64/08/572416408.db2.gz BYBIEVLNJYWYAI-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)[C@@H](CCCC)[C@H](O)CC 238794573 572416514 /nfs/dbraw/zinc/41/65/14/572416514.db2.gz VLXKJCADKNIAFD-GHMZBOCLSA-N 0 0 170.296 3.140 10 30 AGEERN CCOCC[C@@]1(C#N)CC[C@H](CC)C1 83791644 572416561 /nfs/dbraw/zinc/41/65/61/572416561.db2.gz BTFIIDVFUIQEEG-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@@H](C#N)C(=O)C1(CC)CCCC1 87316782 572416596 /nfs/dbraw/zinc/41/65/96/572416596.db2.gz ZTVJJFYORPAHQN-JTQLQIEISA-N 0 0 193.290 3.076 10 30 AGEERN CCCC[C@H]1C=C(CC)C(=O)C1 238794694 572416607 /nfs/dbraw/zinc/41/66/07/572416607.db2.gz SGOFNSRPXSFMEE-VIFPVBQESA-N 0 0 166.264 3.102 10 30 AGEERN C=CCCC(=O)[C@@H]1CC[C@H](CC)C1 83798128 572416633 /nfs/dbraw/zinc/41/66/33/572416633.db2.gz YXHNQQLKFPEPBN-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN CCC[C@]1(C#N)CCc2ccccc2C1 83792079 572416664 /nfs/dbraw/zinc/41/66/64/572416664.db2.gz WEWMTCYHDCXQLF-AWEZNQCLSA-N 0 0 199.297 3.485 10 30 AGEERN CC[C@@H]1CC[C@@](C#N)(CCCOC)C1 83791854 572416673 /nfs/dbraw/zinc/41/66/73/572416673.db2.gz GNHOACFSJFIIMB-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN CCCCC/C=C/[C@@H]1C=CC(=O)C1 238237222 572416674 /nfs/dbraw/zinc/41/66/74/572416674.db2.gz YHYIHYJOZUBNFT-XUIVZRPNSA-N 0 0 178.275 3.268 10 30 AGEERN CCCC[C@H](C#N)c1ccc(N)cc1 238796577 572416725 /nfs/dbraw/zinc/41/67/25/572416725.db2.gz ZSVIFYJOEKKECQ-LLVKDONJSA-N 0 0 188.274 3.066 10 30 AGEERN CC[C@H]1CC[C@@](C#N)(CCCOC)C1 83791856 572416810 /nfs/dbraw/zinc/41/68/10/572416810.db2.gz GNHOACFSJFIIMB-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN C=C[C@@H](CCC)CC(=O)CCC 238794892 572416824 /nfs/dbraw/zinc/41/68/24/572416824.db2.gz VPYAYJBZSPLKOK-JTQLQIEISA-N 0 0 168.280 3.348 10 30 AGEERN CCCC[C@@H]1CCCC[C@H]1C=O 238794911 572416852 /nfs/dbraw/zinc/41/68/52/572416852.db2.gz ODIMLTZQWDODPE-MNOVXSKESA-N 0 0 168.280 3.182 10 30 AGEERN CCOCC[C@@]1(C#N)CC[C@@H](CC)C1 83791643 572416912 /nfs/dbraw/zinc/41/69/12/572416912.db2.gz BTFIIDVFUIQEEG-NEPJUHHUSA-N 0 0 195.306 3.133 10 30 AGEERN C=C[C@H](CCC)c1ccccc1O 238794786 572416995 /nfs/dbraw/zinc/41/69/95/572416995.db2.gz PWUGIIDCLYDTIP-SNVBAGLBSA-N 0 0 176.259 3.462 10 30 AGEERN CON=C1CC[C@@H](C(C)C)[C@@H](C)C1 379408082 572417192 /nfs/dbraw/zinc/41/71/92/572417192.db2.gz AJOUJUOICDSZMD-ONGXEEELSA-N 0 0 183.295 3.081 10 30 AGEERN CC(C)C[C@@]1(C#N)CCc2ccccc21 83792033 572417207 /nfs/dbraw/zinc/41/72/07/572417207.db2.gz BOAGYGLHJOENHI-CQSZACIVSA-N 0 0 199.297 3.440 10 30 AGEERN CON=C1CC[C@@H](C(C)C)[C@H](C)C1 379408080 572417250 /nfs/dbraw/zinc/41/72/50/572417250.db2.gz AJOUJUOICDSZMD-KOLCDFICSA-N 0 0 183.295 3.081 10 30 AGEERN CCCCC/C=C/C[C@H](O)CCC#N 238236120 572417281 /nfs/dbraw/zinc/41/72/81/572417281.db2.gz VZYKIILPMFRKJY-SYTKJHMZSA-N 0 0 195.306 3.178 10 30 AGEERN C=CC(=C)C[C@@H](O)CCCCC 238237190 572417321 /nfs/dbraw/zinc/41/73/21/572417321.db2.gz GWKGVMYMMYASRB-NSHDSACASA-N 0 0 168.280 3.060 10 30 AGEERN Cc1ccc(C(C)C)cc1CCC=O 238235327 572417609 /nfs/dbraw/zinc/41/76/09/572417609.db2.gz ZXQXEADAYYZBHX-UHFFFAOYSA-N 0 0 190.286 3.250 10 30 AGEERN C#CCC[C@@H](O)C/C=C/CCCCC 238236111 572417789 /nfs/dbraw/zinc/41/77/89/572417789.db2.gz WHCJCVGMZAROJT-WTNCMQEWSA-N 0 0 194.318 3.287 10 30 AGEERN C=CC/C(C)=C\[C@@H](O)CCCC 238236825 572417930 /nfs/dbraw/zinc/41/79/30/572417930.db2.gz FZQYFZLQUNQUJD-JUDLJHIGSA-N 0 0 168.280 3.060 10 30 AGEERN CCCC[C@@H]1CCCC[C@@H]1C=O 238794902 572418008 /nfs/dbraw/zinc/41/80/08/572418008.db2.gz ODIMLTZQWDODPE-GHMZBOCLSA-N 0 0 168.280 3.182 10 30 AGEERN N#CCc1ccc(C2CC2)c(Cl)c1 214668904 572418009 /nfs/dbraw/zinc/41/80/09/572418009.db2.gz GISPUQHTAKDUIX-UHFFFAOYSA-N 0 0 191.661 3.283 10 30 AGEERN CCCCC/C=C/[C@H]1C=CC(=O)C1 238236733 572418055 /nfs/dbraw/zinc/41/80/55/572418055.db2.gz YHYIHYJOZUBNFT-MLRMMBSGSA-N 0 0 178.275 3.268 10 30 AGEERN CCCC[C@@](C=O)(CC)CSC 238796117 572418341 /nfs/dbraw/zinc/41/83/41/572418341.db2.gz IRGJWJQQMYUCBP-SNVBAGLBSA-N 0 0 188.336 3.135 10 30 AGEERN C=C[C@@H](CCC)CC(=O)C(C)C 238794887 572418493 /nfs/dbraw/zinc/41/84/93/572418493.db2.gz USIPLCUGMNTTGG-JTQLQIEISA-N 0 0 168.280 3.204 10 30 AGEERN C#CCC[C@H](O)C/C=C/CCCCC 238235835 572418869 /nfs/dbraw/zinc/41/88/69/572418869.db2.gz WHCJCVGMZAROJT-LXKVQUBZSA-N 0 0 194.318 3.287 10 30 AGEERN C=C(CCC=O)[C@@H]1CC=C(C)CC1 238235437 572418984 /nfs/dbraw/zinc/41/89/84/572418984.db2.gz XTHSSTBKYHVQGM-GFCCVEGCSA-N 0 0 178.275 3.268 10 30 AGEERN CC#C[C@H](O)CC/C=C/CCCCC 238235607 572418987 /nfs/dbraw/zinc/41/89/87/572418987.db2.gz NYIUIFWZBJLLPT-XEHSLEBBSA-N 0 0 194.318 3.287 10 30 AGEERN C[C@H](CC=O)c1cccc2ccoc12 107173748 572419181 /nfs/dbraw/zinc/41/91/81/572419181.db2.gz XDHAUJWLLXUZNF-SECBINFHSA-N 0 0 188.226 3.125 10 30 AGEERN C=C1C[C@H]1[C@@H](O)CCCCCCC 238235810 572419263 /nfs/dbraw/zinc/41/92/63/572419263.db2.gz HUCAVMFTMRFFOG-NEPJUHHUSA-N 0 0 182.307 3.284 10 30 AGEERN C=C(C)[C@@H]1CC[C@H](C)[C@H]([C@H](C)CO)C1 307260450 572419327 /nfs/dbraw/zinc/41/93/27/572419327.db2.gz MSUBGCBNVPXBHZ-UMSGYPCISA-N 0 0 196.334 3.243 10 30 AGEERN N#CCc1cc2ccc(Cl)cc2o1 214667666 572419558 /nfs/dbraw/zinc/41/95/58/572419558.db2.gz SFXDKBSAJKEYSR-UHFFFAOYSA-N 0 0 191.617 3.152 10 30 AGEERN N#CCc1cc2cccc(Cl)c2o1 214667744 572419587 /nfs/dbraw/zinc/41/95/87/572419587.db2.gz AVKBXAFMJXLUIY-UHFFFAOYSA-N 0 0 191.617 3.152 10 30 AGEERN CCCC[C@H](C)[C@@H](C=O)CC 238797156 572419648 /nfs/dbraw/zinc/41/96/48/572419648.db2.gz UCZGFIBLHKVMPH-VHSXEESVSA-N 0 0 156.269 3.038 10 30 AGEERN C[C@@H](CC=O)c1cccc2ccoc12 107173746 572419867 /nfs/dbraw/zinc/41/98/67/572419867.db2.gz XDHAUJWLLXUZNF-VIFPVBQESA-N 0 0 188.226 3.125 10 30 AGEERN CCCC[C@H](CC)C[C@H](C)C=O 238797720 572420484 /nfs/dbraw/zinc/42/04/84/572420484.db2.gz ZOSBWILBVFNNPL-QWRGUYRKSA-N 0 0 170.296 3.428 10 30 AGEERN CCCC[C@H](CC)C[C@@H](C)C=O 238797655 572420518 /nfs/dbraw/zinc/42/05/18/572420518.db2.gz ZOSBWILBVFNNPL-MNOVXSKESA-N 0 0 170.296 3.428 10 30 AGEERN C=C(C)[C@@H]1CC[C@H](C)[C@H]([C@@H](C)CO)C1 307260451 572420537 /nfs/dbraw/zinc/42/05/37/572420537.db2.gz MSUBGCBNVPXBHZ-WUHRBBMRSA-N 0 0 196.334 3.243 10 30 AGEERN CCCC[C@H](CC#N)C(C)C 238797344 572420558 /nfs/dbraw/zinc/42/05/58/572420558.db2.gz VXPWJNQUZMAFPO-SNVBAGLBSA-N 0 0 153.269 3.362 10 30 AGEERN CC[C@@H](C)[C@@H](C=O)Cc1ccccc1 238797740 572420583 /nfs/dbraw/zinc/42/05/83/572420583.db2.gz HVPZMMNEGIPGSD-DGCLKSJQSA-N 0 0 190.286 3.090 10 30 AGEERN C=C(C)c1cc(Cl)cc(CC#N)c1 214668832 572420596 /nfs/dbraw/zinc/42/05/96/572420596.db2.gz QVXMSZFVRTWUCZ-UHFFFAOYSA-N 0 0 191.661 3.439 10 30 AGEERN C=C[C@@H](CCCC)C(C)(C)C=O 238797280 572420639 /nfs/dbraw/zinc/42/06/39/572420639.db2.gz LIHBZUNHKQVARS-JTQLQIEISA-N 0 0 168.280 3.204 10 30 AGEERN CCCC[C@H](C)[C@H](C=O)CC 238797112 572420652 /nfs/dbraw/zinc/42/06/52/572420652.db2.gz UCZGFIBLHKVMPH-UWVGGRQHSA-N 0 0 156.269 3.038 10 30 AGEERN CC1(C)CCC(=NOC(C)(C)C)C1 379408344 572420769 /nfs/dbraw/zinc/42/07/69/572420769.db2.gz ATLDVHAUXYGSPF-UHFFFAOYSA-N 0 0 183.295 3.368 10 30 AGEERN CCCC[C@H](C=O)C1C=CC=CC=C1 238797305 572421073 /nfs/dbraw/zinc/42/10/73/572421073.db2.gz OIJDSWQMHUFUBW-CYBMUJFWSA-N 0 0 190.286 3.290 10 30 AGEERN CCCc1[nH]c2ccc(C)cc2c1C#N 238235731 572421232 /nfs/dbraw/zinc/42/12/32/572421232.db2.gz NQUTWJVGVVNWHB-UHFFFAOYSA-N 0 0 198.269 3.301 10 30 AGEERN CCCCC/C=C/C[C@@H](O)CCC#N 238235854 572421309 /nfs/dbraw/zinc/42/13/09/572421309.db2.gz VZYKIILPMFRKJY-NNNHXZLVSA-N 0 0 195.306 3.178 10 30 AGEERN CCCC[C@H](C)[C@H](C=O)C(C)C 238797153 572421523 /nfs/dbraw/zinc/42/15/23/572421523.db2.gz QAWBEPPMYZTSNL-WDEREUQCSA-N 0 0 170.296 3.284 10 30 AGEERN CCCCCCC[C@H](O)CC(F)F 238235577 572421670 /nfs/dbraw/zinc/42/16/70/572421670.db2.gz BFVZFWBUMSCJCB-VIFPVBQESA-N 0 0 194.265 3.363 10 30 AGEERN CC[C@@H](C)c1ccc(CCC=O)cc1 238798685 572421770 /nfs/dbraw/zinc/42/17/70/572421770.db2.gz MSHLKUANXIEICR-LLVKDONJSA-N 0 0 190.286 3.332 10 30 AGEERN CCCCCCC=Cc1c[nH]cn1 308018887 572421809 /nfs/dbraw/zinc/42/18/09/572421809.db2.gz IJRJZOPYZRRLAY-FPLPWBNLSA-N 0 0 178.279 3.393 10 30 AGEERN C=CCSc1nc([C@H](C)CC)c[nH]1 238798604 572421829 /nfs/dbraw/zinc/42/18/29/572421829.db2.gz YPKAABKZIREBBV-MRVPVSSYSA-N 0 0 196.319 3.201 10 30 AGEERN CC#C[C@@H](O)CC/C=C/CCCCC 238235719 572421878 /nfs/dbraw/zinc/42/18/78/572421878.db2.gz NYIUIFWZBJLLPT-MMQHEFTJSA-N 0 0 194.318 3.287 10 30 AGEERN CCCC[C@H](C)[C@@H](C=O)C(C)C 238797107 572421889 /nfs/dbraw/zinc/42/18/89/572421889.db2.gz QAWBEPPMYZTSNL-QWRGUYRKSA-N 0 0 170.296 3.284 10 30 AGEERN C=C(CCCCO)[C@@H]1CC=C(C)CC1 238235476 572421921 /nfs/dbraw/zinc/42/19/21/572421921.db2.gz NBJYYIMZTRTMNC-CYBMUJFWSA-N 0 0 194.318 3.452 10 30 AGEERN C=C(C)[C@](C)(O)[C@H]1CC2CCC1CC2 307224922 572422720 /nfs/dbraw/zinc/42/27/20/572422720.db2.gz SXTGQYKWDZZSCS-TYUFSLCMSA-N 0 0 194.318 3.140 10 30 AGEERN C=C(C)[C@@](C)(O)[C@@H]1CC2CCC1CC2 307224755 572423495 /nfs/dbraw/zinc/42/34/95/572423495.db2.gz SXTGQYKWDZZSCS-FIYWTHMPSA-N 0 0 194.318 3.140 10 30 AGEERN CCCC[C@@](C=O)(CC)CCC(C)=O 238796080 572424204 /nfs/dbraw/zinc/42/42/04/572424204.db2.gz HTPPGWHQDQTXRQ-LBPRGKRZSA-N 0 0 198.306 3.141 10 30 AGEERN C=C(C)C[C@@H](O)c1cc(C)cs1 307206902 572424266 /nfs/dbraw/zinc/42/42/66/572424266.db2.gz LYRXCHUFOMXJRG-SECBINFHSA-N 0 0 182.288 3.056 10 30 AGEERN CC[C@@]12CCCCC1=CC(=O)CC2 196623012 572424590 /nfs/dbraw/zinc/42/45/90/572424590.db2.gz OPAFRCAHADSAHK-LBPRGKRZSA-N 0 0 178.275 3.246 10 30 AGEERN CC[C@@H](C)/C=C/C(=O)C(C)(C)C 238798552 572424609 /nfs/dbraw/zinc/42/46/09/572424609.db2.gz XGBIOFQJXMZZAG-FCZSHJHJSA-N 0 0 168.280 3.204 10 30 AGEERN CC[C@]12CCCCC1=CC(=O)CC2 196623022 572425379 /nfs/dbraw/zinc/42/53/79/572425379.db2.gz OPAFRCAHADSAHK-GFCCVEGCSA-N 0 0 178.275 3.246 10 30 AGEERN CC(C)=Nc1nc2ccccc2s1 196623509 572425559 /nfs/dbraw/zinc/42/55/59/572425559.db2.gz UFWOWRRAXSXGHC-UHFFFAOYSA-N 0 0 190.271 3.409 10 30 AGEERN CC#CCOc1ccc(Cl)cc1C 307229334 572426124 /nfs/dbraw/zinc/42/61/24/572426124.db2.gz MDQVWISURPLKHM-UHFFFAOYSA-N 0 0 194.661 3.051 10 30 AGEERN C=C(C)[C@H](C)[C@@H](O)CCCCC 238237957 572426312 /nfs/dbraw/zinc/42/63/12/572426312.db2.gz CUMCGQXIYKVHEG-QWRGUYRKSA-N 0 0 170.296 3.140 10 30 AGEERN C=C(C)[C@@H](O)[C@@H](CCC)CC(C)C 308019657 572428200 /nfs/dbraw/zinc/42/82/00/572428200.db2.gz ITZMBXKBGBLFLT-NWDGAFQWSA-N 0 0 184.323 3.386 10 30 AGEERN C=C(C)[C@@H](O)[C@H](CCC)CC(C)C 308019660 572426446 /nfs/dbraw/zinc/42/64/46/572426446.db2.gz ITZMBXKBGBLFLT-VXGBXAGGSA-N 0 0 184.323 3.386 10 30 AGEERN C=C1C[C@@H](O)C[C@]2(C)C[C@H]1CC=C2C 307283582 572427387 /nfs/dbraw/zinc/42/73/87/572427387.db2.gz KGBUTBPNGZIWIP-UPJWGTAASA-N 0 0 192.302 3.060 10 30 AGEERN C=CCCC1=C(CC)CCCC1=O 238238231 572426982 /nfs/dbraw/zinc/42/69/82/572426982.db2.gz NQFNYKPMLSVASN-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN C=CC(C)(C)CNc1ccc(C)cn1 307239560 572427157 /nfs/dbraw/zinc/42/71/57/572427157.db2.gz PNZQRTQTDZQUFV-UHFFFAOYSA-N 0 0 190.290 3.014 10 30 AGEERN CCCCCCCc1ccc(C=O)[nH]1 238237972 572427405 /nfs/dbraw/zinc/42/74/05/572427405.db2.gz PDHZFURUYKHGMJ-UHFFFAOYSA-N 0 0 193.290 3.340 10 30 AGEERN C=CCCCC1=C(CC)CC1=O 238238272 572428072 /nfs/dbraw/zinc/42/80/72/572428072.db2.gz 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572429563 /nfs/dbraw/zinc/42/95/63/572429563.db2.gz IJPPYXIBNBQETG-SNVBAGLBSA-N 0 0 176.259 3.022 10 30 AGEERN C=CCc1cc2cc(F)ccc2[nH]1 307265265 572429664 /nfs/dbraw/zinc/42/96/64/572429664.db2.gz DICUVUPSTMETKL-UHFFFAOYSA-N 0 0 175.206 3.036 10 30 AGEERN C=C(C)[C@@H](C)[C@@H](O)CCCCC 238238843 572431640 /nfs/dbraw/zinc/43/16/40/572431640.db2.gz CUMCGQXIYKVHEG-MNOVXSKESA-N 0 0 170.296 3.140 10 30 AGEERN C=C(C)[C@H](CCCC)[C@@H](O)CC 238238761 572431883 /nfs/dbraw/zinc/43/18/83/572431883.db2.gz VLXKJCADKNIAFD-QWRGUYRKSA-N 0 0 170.296 3.140 10 30 AGEERN CCCCC1=C(C(C)=O)CCC1 238238726 572432027 /nfs/dbraw/zinc/43/20/27/572432027.db2.gz MYQDOQPXDVQVBE-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN CC(=O)/C=C(/C)CCC(C)(C)C 308022081 572432271 /nfs/dbraw/zinc/43/22/71/572432271.db2.gz VFZMNXFYWYWLMP-HJWRWDBZSA-N 0 0 168.280 3.348 10 30 AGEERN C=C[C@H]1CCC[C@@]12CCCCC[C@@H]2O 307295592 572432613 /nfs/dbraw/zinc/43/26/13/572432613.db2.gz DBYLXSRWBCNUKF-AVGNSLFASA-N 0 0 194.318 3.284 10 30 AGEERN C[C@H](C=O)CCCSC(C)(C)C 308022747 572432844 /nfs/dbraw/zinc/43/28/44/572432844.db2.gz VHXSWGZZACXGFI-VIFPVBQESA-N 0 0 188.336 3.133 10 30 AGEERN C=C[C@H](CC)[C@@H](O)C1CCCCC1 238799468 572433414 /nfs/dbraw/zinc/43/34/14/572433414.db2.gz ZNDIPQSZHYBJAA-ZYHUDNBSSA-N 0 0 182.307 3.140 10 30 AGEERN C[C@@H](C=O)CCCSC(C)(C)C 308022737 572433510 /nfs/dbraw/zinc/43/35/10/572433510.db2.gz VHXSWGZZACXGFI-SECBINFHSA-N 0 0 188.336 3.133 10 30 AGEERN C=C[C@H](CC)[C@H](O)C1CCCCC1 238799518 572434836 /nfs/dbraw/zinc/43/48/36/572434836.db2.gz ZNDIPQSZHYBJAA-PWSUYJOCSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(Cl)[C@H]1C=CCCC1 687827943 572434856 /nfs/dbraw/zinc/43/48/56/572434856.db2.gz JBXSPOKASKYQRI-QMMMGPOBSA-N 0 0 142.629 3.095 10 30 AGEERN C=C(C)[C@H](CCCC)[C@H](O)CC 238239192 572436488 /nfs/dbraw/zinc/43/64/88/572436488.db2.gz VLXKJCADKNIAFD-WDEREUQCSA-N 0 0 170.296 3.140 10 30 AGEERN C=C(C)[C@@H](O)C1CCC(CC)CC1 307350752 572436637 /nfs/dbraw/zinc/43/66/37/572436637.db2.gz TUFUZTVVQLMMJW-HTAVTVPLSA-N 0 0 182.307 3.140 10 30 AGEERN CCCCC1=C(CC)CCC1=O 238239301 572436997 /nfs/dbraw/zinc/43/69/97/572436997.db2.gz LDTNBDNQZFDWHV-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN C=CC[C@H](CO)[C@H]1CC[C@@H](C)C1(C)C 238804286 572437705 /nfs/dbraw/zinc/43/77/05/572437705.db2.gz LGLGWXYESJHHFJ-IJLUTSLNSA-N 0 0 196.334 3.243 10 30 AGEERN C=CC[C@](C)(CC=O)c1ccccc1 238803559 572437800 /nfs/dbraw/zinc/43/78/00/572437800.db2.gz XTRREVVWRKZNSJ-CYBMUJFWSA-N 0 0 188.270 3.109 10 30 AGEERN C=C[C@@](C)(CCC=O)c1ccccc1 238803607 572438208 /nfs/dbraw/zinc/43/82/08/572438208.db2.gz XUBAYBQMVAQEHP-ZDUSSCGKSA-N 0 0 188.270 3.109 10 30 AGEERN C=CCSc1ccc(C)cc1C#N 307320503 572438469 /nfs/dbraw/zinc/43/84/69/572438469.db2.gz VDOHRVQVYWWKMD-UHFFFAOYSA-N 0 0 189.283 3.145 10 30 AGEERN C=C(C)/C=C/[C@@H](O)CCCCC 238239697 572438725 /nfs/dbraw/zinc/43/87/25/572438725.db2.gz YHQPILBJLILAPN-FBOQAHMBSA-N 0 0 168.280 3.060 10 30 AGEERN C=CC[C@](C)(C=O)C1CCCCC1 238803544 572438606 /nfs/dbraw/zinc/43/86/06/572438606.db2.gz BUAWQIBNGMUAEG-GFCCVEGCSA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@H](CO)[C@@H]1CC[C@@H](C)C1(C)C 238803221 572440650 /nfs/dbraw/zinc/44/06/50/572440650.db2.gz LGLGWXYESJHHFJ-UTUOFQBUSA-N 0 0 196.334 3.243 10 30 AGEERN C=CC[C@@](C)(C=O)Cc1ccccc1 238803561 572438823 /nfs/dbraw/zinc/43/88/23/572438823.db2.gz LBUKTODLZOMRPH-CYBMUJFWSA-N 0 0 188.270 3.010 10 30 AGEERN CCCCC1=C([Si](C)(C)C)[C@@H]1C=O 238239732 572440681 /nfs/dbraw/zinc/44/06/81/572440681.db2.gz NVPKQAZTHNTZOT-SNVBAGLBSA-N 0 0 196.366 3.179 10 30 AGEERN CCCCC1=C([Si](C)(C)C)[C@H]1C=O 238239759 572438924 /nfs/dbraw/zinc/43/89/24/572438924.db2.gz NVPKQAZTHNTZOT-JTQLQIEISA-N 0 0 196.366 3.179 10 30 AGEERN C=C[C@](C)(C=O)CC1CCCCC1 238803532 572439789 /nfs/dbraw/zinc/43/97/89/572439789.db2.gz WLJUWPIGLYZKAT-LBPRGKRZSA-N 0 0 180.291 3.348 10 30 AGEERN C=C[C@](C)(C=O)CCc1ccccc1 238803655 572440105 /nfs/dbraw/zinc/44/01/05/572440105.db2.gz MWWFJCPYXRMUIR-ZDUSSCGKSA-N 0 0 188.270 3.010 10 30 AGEERN C=C(C)[C@@H](O)[C@H](C)C1=CCCCC1 307303294 572440228 /nfs/dbraw/zinc/44/02/28/572440228.db2.gz VVYLUZKVIXKXQD-ZYHUDNBSSA-N 0 0 180.291 3.060 10 30 AGEERN C=CC[C@H](C=O)[C@@H]1CC[C@@H](C)C1(C)C 238803277 572440329 /nfs/dbraw/zinc/44/03/29/572440329.db2.gz NTNLOBMXIJOIFM-UTUOFQBUSA-N 0 0 194.318 3.450 10 30 AGEERN C=CC[C@@]1(O)CCCC12CCCC2 307348137 572440402 /nfs/dbraw/zinc/44/04/02/572440402.db2.gz NTDJRYAKAHBYBO-GFCCVEGCSA-N 0 0 180.291 3.038 10 30 AGEERN C=C(CCC=O)[C@@H]1C=C[C@H](C)CC1 238803769 572440580 /nfs/dbraw/zinc/44/05/80/572440580.db2.gz ALPQOUIBYMLETG-CMPLNLGQSA-N 0 0 178.275 3.124 10 30 AGEERN Cc1cccc2c(C[C@H](C)C#N)c[nH]c12 74237637 572441114 /nfs/dbraw/zinc/44/11/14/572441114.db2.gz ITTNGQWCXFEORO-VIFPVBQESA-N 0 0 198.269 3.179 10 30 AGEERN Cc1ccc2c(c1)[C@H](S)CCC2 31889739 572441458 /nfs/dbraw/zinc/44/14/58/572441458.db2.gz WYSNIFCFLZSQMX-LLVKDONJSA-N 0 0 178.300 3.302 10 30 AGEERN C=C(C)C[C@@H](O)[C@@H]1CCCC[C@H]1C 307383790 572441637 /nfs/dbraw/zinc/44/16/37/572441637.db2.gz HSCUQQDOPFVORG-IJLUTSLNSA-N 0 0 182.307 3.140 10 30 AGEERN Cc1ccc2[nH]cc(CCC#N)c2c1C 74237640 572442491 /nfs/dbraw/zinc/44/24/91/572442491.db2.gz XMFQCHVPBZINMU-UHFFFAOYSA-N 0 0 198.269 3.241 10 30 AGEERN C=C(C)C[C@@H](O)C(C)(C)C=C=CC 238241222 572442503 /nfs/dbraw/zinc/44/25/03/572442503.db2.gz PUQUQSWTFJGZPW-PLNQYNMKSA-N 0 0 180.291 3.071 10 30 AGEERN CC[C@@H](C)SCC1(CC#N)CC1 83862432 572442750 /nfs/dbraw/zinc/44/27/50/572442750.db2.gz KCOQXNJSOWQPKN-SECBINFHSA-N 0 0 183.320 3.212 10 30 AGEERN Cc1cccc2c(C[C@@H](C)C#N)c[nH]c12 74237636 572442854 /nfs/dbraw/zinc/44/28/54/572442854.db2.gz ITTNGQWCXFEORO-SECBINFHSA-N 0 0 198.269 3.179 10 30 AGEERN C=C(C)C[C@H](O)C(C)(C)C=C=CC 238241191 572443345 /nfs/dbraw/zinc/44/33/45/572443345.db2.gz PUQUQSWTFJGZPW-QRIDDKLISA-N 0 0 180.291 3.071 10 30 AGEERN O=C1C=C(/C=C\c2ccccc2)CCC1 33368736 572443527 /nfs/dbraw/zinc/44/35/27/572443527.db2.gz HCPSHMLJVPPQDB-KTKRTIGZSA-N 0 0 198.265 3.379 10 30 AGEERN C=C(C)CC(=O)C(C)(C)C=C=CC 238241109 572443609 /nfs/dbraw/zinc/44/36/09/572443609.db2.gz JQPACXYBOKCLQN-UHFFFAOYSA-N 0 0 178.275 3.279 10 30 AGEERN Cc1ccc2c(c1)[C@@H](S)CCC2 31889743 572444181 /nfs/dbraw/zinc/44/41/81/572444181.db2.gz WYSNIFCFLZSQMX-NSHDSACASA-N 0 0 178.300 3.302 10 30 AGEERN Fc1ccc2c(c1)[C@@H](S)CCC2 31889790 572444667 /nfs/dbraw/zinc/44/46/67/572444667.db2.gz BODVHPCBEVTSKA-JTQLQIEISA-N 0 0 182.263 3.133 10 30 AGEERN Fc1ccc2c(c1)[C@H](S)CCC2 31889786 572445576 /nfs/dbraw/zinc/44/55/76/572445576.db2.gz BODVHPCBEVTSKA-SNVBAGLBSA-N 0 0 182.263 3.133 10 30 AGEERN CCCCC[C@H]1CCC[C@@](C)(C=O)O1 238241492 572446455 /nfs/dbraw/zinc/44/64/55/572446455.db2.gz UZFLHSISFWXJQQ-RYUDHWBXSA-N 0 0 198.306 3.093 10 30 AGEERN CC(C)C[C@H](C)OCC1(CC#N)CC1 83862497 572446664 /nfs/dbraw/zinc/44/66/64/572446664.db2.gz LNMVQYYMYZOSSA-NSHDSACASA-N 0 0 195.306 3.131 10 30 AGEERN C=C1C=CCC(C)(C)[C@H]1/C=C/[C@H](C)O 307319218 572446743 /nfs/dbraw/zinc/44/67/43/572446743.db2.gz NDCROJYYSFHGTN-BRQSLIGTSA-N 0 0 192.302 3.082 10 30 AGEERN 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195.306 3.133 10 30 AGEERN CC[C@H](C)SCC1(CC#N)CC1 83862433 572448075 /nfs/dbraw/zinc/44/80/75/572448075.db2.gz KCOQXNJSOWQPKN-VIFPVBQESA-N 0 0 183.320 3.212 10 30 AGEERN CC(C)(C)SCC1(CC#N)CC1 83862435 572448261 /nfs/dbraw/zinc/44/82/61/572448261.db2.gz DHUMCHAYAIWYQB-UHFFFAOYSA-N 0 0 183.320 3.212 10 30 AGEERN C=CC[C@]1(O)CCCCC12CCCC2 307334823 572450272 /nfs/dbraw/zinc/45/02/72/572450272.db2.gz MHFMQWVNCXFUSU-ZDUSSCGKSA-N 0 0 194.318 3.428 10 30 AGEERN CC(C)(C)CCCCS 32155704 572448687 /nfs/dbraw/zinc/44/86/87/572448687.db2.gz YBZXKSZKVDFBJI-UHFFFAOYSA-N 0 0 146.299 3.133 10 30 AGEERN CCCCCCOCC1(CC#N)CC1 83862504 572448796 /nfs/dbraw/zinc/44/87/96/572448796.db2.gz BYSJFVCIPSXGSA-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN C=C(CCCCO)[C@H]1CC=C(C)CC1 238241450 572448858 /nfs/dbraw/zinc/44/88/58/572448858.db2.gz NBJYYIMZTRTMNC-ZDUSSCGKSA-N 0 0 194.318 3.452 10 30 AGEERN Cc1c(C#N)ccc2c1CC(C)(C)CC2 74214656 572449189 /nfs/dbraw/zinc/44/91/89/572449189.db2.gz KVEFFCVWGZOODP-UHFFFAOYSA-N 0 0 199.297 3.382 10 30 AGEERN CC(C)C[C@@H](C)OCC1(CC#N)CC1 83862496 572449335 /nfs/dbraw/zinc/44/93/35/572449335.db2.gz LNMVQYYMYZOSSA-LLVKDONJSA-N 0 0 195.306 3.131 10 30 AGEERN CCCC[C@H]1C=CC(=O)CC=CC1 90416729 572451116 /nfs/dbraw/zinc/45/11/16/572451116.db2.gz FPIGJEIYJYAZAB-LLVKDONJSA-N 0 0 178.275 3.268 10 30 AGEERN CCc1c(C#N)ccc2c1C[C@H](C)CC2 74214659 572449825 /nfs/dbraw/zinc/44/98/25/572449825.db2.gz OGRMQXSHYPJBJI-SNVBAGLBSA-N 0 0 199.297 3.245 10 30 AGEERN CCc1c(C#N)ccc2c1C[C@@H](C)CC2 74214661 572449978 /nfs/dbraw/zinc/44/99/78/572449978.db2.gz OGRMQXSHYPJBJI-JTQLQIEISA-N 0 0 199.297 3.245 10 30 AGEERN N#Cc1cscc1Cc1ccccc1 74214875 572450018 /nfs/dbraw/zinc/45/00/18/572450018.db2.gz FNCYUNAAZRRNRD-UHFFFAOYSA-N 0 0 199.278 3.211 10 30 AGEERN CCCCCC#C[C@@H](O)C1CCCC1 238245333 572453477 /nfs/dbraw/zinc/45/34/77/572453477.db2.gz RIEGATHABHRQGX-CYBMUJFWSA-N 0 0 194.318 3.121 10 30 AGEERN C=CC(=C)CC(=O)CCCCC 238247679 572451859 /nfs/dbraw/zinc/45/18/59/572451859.db2.gz 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572453000 /nfs/dbraw/zinc/45/30/00/572453000.db2.gz KZIRXFVJRRHGFZ-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN CCCCCC1=C(C)C=CC1=O 238246712 572453094 /nfs/dbraw/zinc/45/30/94/572453094.db2.gz WROYAXQDDXKQKF-UHFFFAOYSA-N 0 0 164.248 3.022 10 30 AGEERN CCCCCC#C/C=C(/CO)C(C)C 238246623 572453119 /nfs/dbraw/zinc/45/31/19/572453119.db2.gz WLEPKIRANPGQSH-RAXLEYEMSA-N 0 0 194.318 3.145 10 30 AGEERN CC#CC[C@H](O)[C@H](CCC)CC(C)C 308031609 572453201 /nfs/dbraw/zinc/45/32/01/572453201.db2.gz ORPKPJKCUKYNKW-OLZOCXBDSA-N 0 0 196.334 3.223 10 30 AGEERN C=CCC[C@@H](O)C(=C)CCCCC 238247172 572453343 /nfs/dbraw/zinc/45/33/43/572453343.db2.gz VRJDLIPTKGOFMY-GFCCVEGCSA-N 0 0 182.307 3.450 10 30 AGEERN CCCCCC#CC[C@H](O)C(C)(C)C 238244921 572453597 /nfs/dbraw/zinc/45/35/97/572453597.db2.gz HYTBZFJCAJKRJL-LBPRGKRZSA-N 0 0 196.334 3.367 10 30 AGEERN C=CCC[C@H](O)C(=C)CCCCC 238247134 572453902 /nfs/dbraw/zinc/45/39/02/572453902.db2.gz VRJDLIPTKGOFMY-LBPRGKRZSA-N 0 0 182.307 3.450 10 30 AGEERN 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176.259 3.078 10 30 AGEERN C=C(C)c1c(C=O)[nH]c2ccccc12 196792990 572457043 /nfs/dbraw/zinc/45/70/43/572457043.db2.gz XERCUPMPYYZUHJ-UHFFFAOYSA-N 0 0 185.226 3.014 10 30 AGEERN CCC[C@@H](C=O)c1ccccc1C 117223114 572457101 /nfs/dbraw/zinc/45/71/01/572457101.db2.gz PCNBICYARSUEBD-NSHDSACASA-N 0 0 176.259 3.078 10 30 AGEERN CC#CCCCCC[C@H](O)CCC 238255215 572457116 /nfs/dbraw/zinc/45/71/16/572457116.db2.gz BQCDIWOFLMMYTG-GFCCVEGCSA-N 0 0 182.307 3.121 10 30 AGEERN C=C=C(CCCCC)C[C@@H](O)C=C 90429455 572457158 /nfs/dbraw/zinc/45/71/58/572457158.db2.gz PITJWEYGNPDPRZ-LBPRGKRZSA-N 0 0 180.291 3.215 10 30 AGEERN C=CCC(=O)c1ccc(F)cc1Cl 61845540 572457386 /nfs/dbraw/zinc/45/73/86/572457386.db2.gz XMYUHKDHFJBORT-UHFFFAOYSA-N 0 0 198.624 3.238 10 30 AGEERN C=C[C@@]1(CCCC)CCCC1=O 238255412 572457738 /nfs/dbraw/zinc/45/77/38/572457738.db2.gz BUUDEKVTNBBSHG-LLVKDONJSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)C(C)(C)C(=O)C(C)(C)C 196787061 572457984 /nfs/dbraw/zinc/45/79/84/572457984.db2.gz 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CCCC[C@@H](C=O)C1C=CC=CC=C1 238255871 572460380 /nfs/dbraw/zinc/46/03/80/572460380.db2.gz OIJDSWQMHUFUBW-ZDUSSCGKSA-N 0 0 190.286 3.290 10 30 AGEERN CCCC[C@@H](C)[C@@H](C=O)C(C)C 238254535 572460510 /nfs/dbraw/zinc/46/05/10/572460510.db2.gz QAWBEPPMYZTSNL-MNOVXSKESA-N 0 0 170.296 3.284 10 30 AGEERN CCCC[C@](C#N)(CC)N[C@@H](C)CC 68988627 572461066 /nfs/dbraw/zinc/46/10/66/572461066.db2.gz CAYBCPMLMGXRMY-RYUDHWBXSA-N 0 0 196.338 3.237 10 30 AGEERN CCCC[C@](C=O)(CC)CSC 238253744 572461373 /nfs/dbraw/zinc/46/13/73/572461373.db2.gz IRGJWJQQMYUCBP-JTQLQIEISA-N 0 0 188.336 3.135 10 30 AGEERN C[C@@H](C#N)c1csc(Cl)c1 235060423 572461394 /nfs/dbraw/zinc/46/13/94/572461394.db2.gz PLQFRWKQEFZWAU-YFKPBYRVSA-N 0 0 171.652 3.029 10 30 AGEERN CCCC[C@@H](C)[C@H](C=O)C(C)C 238254853 572461466 /nfs/dbraw/zinc/46/14/66/572461466.db2.gz QAWBEPPMYZTSNL-GHMZBOCLSA-N 0 0 170.296 3.284 10 30 AGEERN CC#CCCC(=O)[C@@H]1CCCC[C@@H]1C 307353030 572461985 /nfs/dbraw/zinc/46/19/85/572461985.db2.gz 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CCCCCCC/C=C1/C[C@@H]1C=O 308058040 572545151 /nfs/dbraw/zinc/54/51/51/572545151.db2.gz QCBGHIRWJYETPP-NXIHDVOMSA-N 0 0 180.291 3.492 10 30 AGEERN C=C(c1ccccc1)[C@H](CC)CC=O 238297215 572543114 /nfs/dbraw/zinc/54/31/14/572543114.db2.gz HNYREZXIPFJICP-GFCCVEGCSA-N 0 0 188.270 3.315 10 30 AGEERN C=C1C[C@@]2([C@H](C)O)CC[C@H](C2)C1(C)C 307554345 572543833 /nfs/dbraw/zinc/54/38/33/572543833.db2.gz MMDNJNRGAMEVRS-LOWVWBTDSA-N 0 0 194.318 3.140 10 30 AGEERN C=C[C@@H](C)Sc1cccc(C#N)c1 307578653 572544343 /nfs/dbraw/zinc/54/43/43/572544343.db2.gz OAMOUYPZHKJZKW-SECBINFHSA-N 0 0 189.283 3.225 10 30 AGEERN CC(C)=C[C@@](C)(C=O)/C=C/C(C)C 308058028 572544591 /nfs/dbraw/zinc/54/45/91/572544591.db2.gz QBFQCYQCZIESMK-SYTKJHMZSA-N 0 0 180.291 3.370 10 30 AGEERN Cc1c(C#N)ccc2c1CCCCC2 74281219 572544601 /nfs/dbraw/zinc/54/46/01/572544601.db2.gz KJXCGOXKKSSCAI-UHFFFAOYSA-N 0 0 185.270 3.136 10 30 AGEERN CCCCCCC/C=C1/C[C@H]1C=O 308058038 572544902 /nfs/dbraw/zinc/54/49/02/572544902.db2.gz 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/nfs/dbraw/zinc/64/70/03/572647003.db2.gz PAGUQGFBKYVZKL-RYUDHWBXSA-N 0 0 197.322 3.258 10 30 AGEERN C=CC[C@H](C)c1cc(OC)ccc1O 238378942 572647005 /nfs/dbraw/zinc/64/70/05/572647005.db2.gz AYOOOEVTFPRDKI-VIFPVBQESA-N 0 0 192.258 3.080 10 30 AGEERN C=C(CC)C[C@H](O)C1CCCCC1 85061296 572647010 /nfs/dbraw/zinc/64/70/10/572647010.db2.gz KKZNPYSRCIOBGZ-LBPRGKRZSA-N 0 0 182.307 3.284 10 30 AGEERN C=C(CC)C[C@H](O)c1ccc(C)cc1 85061150 572647051 /nfs/dbraw/zinc/64/70/51/572647051.db2.gz XGDFVWPMWSCEHG-ZDUSSCGKSA-N 0 0 190.286 3.385 10 30 AGEERN CCCCC[C@@](C)(O)C1(C#N)CCC1 87650068 572647089 /nfs/dbraw/zinc/64/70/89/572647089.db2.gz XWUZNEFLECLKCP-LLVKDONJSA-N 0 0 195.306 3.012 10 30 AGEERN CCCCC[C@@](C)(O)[C@@](C)(C#N)CC 87650058 572647182 /nfs/dbraw/zinc/64/71/82/572647182.db2.gz WJQGVEQEWGBNQJ-VXGBXAGGSA-N 0 0 197.322 3.258 10 30 AGEERN CCCCC[C@](C)(O)[C@@H](C#N)CCC 87650081 572647253 /nfs/dbraw/zinc/64/72/53/572647253.db2.gz PAGUQGFBKYVZKL-NEPJUHHUSA-N 0 0 197.322 3.258 10 30 AGEERN CCCCC[C@@](C)(O)[C@@H](C#N)CCC 87650082 572647325 /nfs/dbraw/zinc/64/73/25/572647325.db2.gz PAGUQGFBKYVZKL-VXGBXAGGSA-N 0 0 197.322 3.258 10 30 AGEERN C=C1[C@H]([C@H](O)C(C)(C)C)[C@@H]1C(C)(C)C 307673892 572647354 /nfs/dbraw/zinc/64/73/54/572647354.db2.gz DFAPRBOIKMRHLL-AXFHLTTASA-N 0 0 196.334 3.242 10 30 AGEERN C=C(CC)C[C@H](O)CC(C)(C)C 85061662 572647401 /nfs/dbraw/zinc/64/74/01/572647401.db2.gz YAHOGVOCOWMZBZ-JTQLQIEISA-N 0 0 170.296 3.140 10 30 AGEERN C=C(CC)C[C@@H](O)c1ccccc1F 85061604 572647407 /nfs/dbraw/zinc/64/74/07/572647407.db2.gz HAHIJCJFMNKHOA-GFCCVEGCSA-N 0 0 194.249 3.215 10 30 AGEERN C=C(CC)C[C@H](O)c1ccccc1C 85061269 572647413 /nfs/dbraw/zinc/64/74/13/572647413.db2.gz UFWTXAUPHCYJGJ-ZDUSSCGKSA-N 0 0 190.286 3.385 10 30 AGEERN C=C(Cc1ccc(OC)cc1)N=[N+]=[N-] 238380426 572647450 /nfs/dbraw/zinc/64/74/50/572647450.db2.gz NTAIDWZUNLXFKU-UHFFFAOYSA-N 0 0 189.218 3.062 10 30 AGEERN C=C(CC)C[C@@H](O)c1ccsc1 85061196 572647493 /nfs/dbraw/zinc/64/74/93/572647493.db2.gz 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/nfs/dbraw/zinc/64/79/89/572647989.db2.gz PJMFEVWCGGUEMJ-UHFFFAOYSA-N 0 0 172.271 3.294 10 30 AGEERN C=C(CC)CC(=O)[C@@H]1CC[C@H](C)C1 85061038 572648010 /nfs/dbraw/zinc/64/80/10/572648010.db2.gz IVXGCPKQCCIISE-WDEREUQCSA-N 0 0 180.291 3.348 10 30 AGEERN C=C(CC)C[C@@H](O)c1cccc(C)c1 85061277 572648108 /nfs/dbraw/zinc/64/81/08/572648108.db2.gz WRUZJDINQHMOEY-CYBMUJFWSA-N 0 0 190.286 3.385 10 30 AGEERN C=C(CC)C[C@H](O)[C@@H]1CC[C@H](C)C1 85061917 572648118 /nfs/dbraw/zinc/64/81/18/572648118.db2.gz UOWVWYVXLUVBCO-TUAOUCFPSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(CC)CC(=O)[C@H]1CC[C@H](C)C1 85061042 572648274 /nfs/dbraw/zinc/64/82/74/572648274.db2.gz IVXGCPKQCCIISE-QWRGUYRKSA-N 0 0 180.291 3.348 10 30 AGEERN CC[C@@H]1O[C@@H]1[C@H](C)Cc1ccsc1 251801832 572648319 /nfs/dbraw/zinc/64/83/19/572648319.db2.gz YGQSNEBNKHOGEO-DVVUODLYSA-N 0 0 196.315 3.104 10 30 AGEERN C=C(CC)C[C@@H](O)c1ccc(F)cc1 85061125 572648334 /nfs/dbraw/zinc/64/83/34/572648334.db2.gz RUBPXUFNXFGKHJ-GFCCVEGCSA-N 0 0 194.249 3.215 10 30 AGEERN C=C(CC)C[C@H](O)Cc1cccs1 85061508 572648340 /nfs/dbraw/zinc/64/83/40/572648340.db2.gz JDTDATKYCMHPIX-JTQLQIEISA-N 0 0 196.315 3.008 10 30 AGEERN Cc1ccccc1C#Cc1cccs1 307646464 572648372 /nfs/dbraw/zinc/64/83/72/572648372.db2.gz BWJUTCYUZQELNE-UHFFFAOYSA-N 0 0 198.290 3.456 10 30 AGEERN C=C(CC)C[C@@H](O)c1ccccc1 85061248 572648445 /nfs/dbraw/zinc/64/84/45/572648445.db2.gz AFKKYHYGUZLUMI-GFCCVEGCSA-N 0 0 176.259 3.076 10 30 AGEERN C=C(CC)C[C@@H](O)c1ccccc1C 85061272 572648473 /nfs/dbraw/zinc/64/84/73/572648473.db2.gz UFWTXAUPHCYJGJ-CYBMUJFWSA-N 0 0 190.286 3.385 10 30 AGEERN C=CC[C@@H]1[C@H](O)C(C)=CC[C@@H]1C(=C)C 307614403 572648488 /nfs/dbraw/zinc/64/84/88/572648488.db2.gz LFJXZHGKXQDMCT-FRRDWIJNSA-N 0 0 192.302 3.082 10 30 AGEERN C=C(CC)C[C@H](O)[C@H]1CC[C@H](C)C1 85061924 572648521 /nfs/dbraw/zinc/64/85/21/572648521.db2.gz UOWVWYVXLUVBCO-SRVKXCTJSA-N 0 0 182.307 3.140 10 30 AGEERN CC[C@@H]1O[C@H]1[C@H](C)Cc1ccsc1 251801838 572648598 /nfs/dbraw/zinc/64/85/98/572648598.db2.gz YGQSNEBNKHOGEO-MIMYLULJSA-N 0 0 196.315 3.104 10 30 AGEERN C=C(CC)C[C@H](O)c1cccs1 85061140 572648644 /nfs/dbraw/zinc/64/86/44/572648644.db2.gz BISDBARRKSPQKI-VIFPVBQESA-N 0 0 182.288 3.138 10 30 AGEERN C=C(CC)C[C@H](O)c1ccccc1 85061246 572648658 /nfs/dbraw/zinc/64/86/58/572648658.db2.gz AFKKYHYGUZLUMI-LBPRGKRZSA-N 0 0 176.259 3.076 10 30 AGEERN CCCCC[C@](C)(O)[C@](C)(C#N)CC 87650055 572648698 /nfs/dbraw/zinc/64/86/98/572648698.db2.gz WJQGVEQEWGBNQJ-RYUDHWBXSA-N 0 0 197.322 3.258 10 30 AGEERN CCCCC[C@](C)(O)[C@@](C)(C#N)CC 87650057 572648763 /nfs/dbraw/zinc/64/87/63/572648763.db2.gz WJQGVEQEWGBNQJ-NEPJUHHUSA-N 0 0 197.322 3.258 10 30 AGEERN C=C(CC)CC(=O)[C@@H]1CC[C@@H](C)C1 85061045 572648791 /nfs/dbraw/zinc/64/87/91/572648791.db2.gz IVXGCPKQCCIISE-GHMZBOCLSA-N 0 0 180.291 3.348 10 30 AGEERN C=C(CC)C[C@H](O)CCC(C)C 85061405 572648824 /nfs/dbraw/zinc/64/88/24/572648824.db2.gz PPOWMXNZVLZUOY-LLVKDONJSA-N 0 0 170.296 3.140 10 30 AGEERN 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AGEERN C[C@H]1CC[C@]1(C#N)SC1CCCC1 85630089 573095008 /nfs/dbraw/zinc/09/50/08/573095008.db2.gz XWZFMWUAHFERLH-GXSJLCMTSA-N 0 0 195.331 3.354 10 30 AGEERN C[C@H]1CC[C@@]1(C#N)c1cccc(F)c1 85629827 573095292 /nfs/dbraw/zinc/09/52/92/573095292.db2.gz KNVOAFLWNJFILD-CABZTGNLSA-N 0 0 189.233 3.017 10 30 AGEERN C[C@@H]1CC[C@]1(C#N)SC1CCCC1 85630086 573095069 /nfs/dbraw/zinc/09/50/69/573095069.db2.gz XWZFMWUAHFERLH-MWLCHTKSSA-N 0 0 195.331 3.354 10 30 AGEERN C=C(C)CC(=O)c1cscc1C 123606496 573095332 /nfs/dbraw/zinc/09/53/32/573095332.db2.gz BQFKAQQTOPDAPU-UHFFFAOYSA-N 0 0 180.272 3.205 10 30 AGEERN Cc1ccccc1[C@]1(C#N)CC[C@@H]1C 85629779 573095725 /nfs/dbraw/zinc/09/57/25/573095725.db2.gz NCVTZCPEFVWFMQ-AAEUAGOBSA-N 0 0 185.270 3.186 10 30 AGEERN C[C@H]1CC[C@]1(C#N)c1ccccc1F 85629901 573095425 /nfs/dbraw/zinc/09/54/25/573095425.db2.gz XWSLFOJVIHIRCN-JOYOIKCWSA-N 0 0 189.233 3.017 10 30 AGEERN CC[C@H](C)S[C@]1(C#N)CC[C@@H]1C 85630070 573095656 /nfs/dbraw/zinc/09/56/56/573095656.db2.gz 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178.275 3.102 10 30 AGEERN C=C(C)[C@H]1CCC(=C(C)C)C(=O)C1 197982848 573108943 /nfs/dbraw/zinc/10/89/43/573108943.db2.gz MKGIZRFYUFMDPR-JTQLQIEISA-N 0 0 178.275 3.268 10 30 AGEERN O=CCC[C@H]1CCCc2ccccc21 82583164 573109001 /nfs/dbraw/zinc/10/90/01/573109001.db2.gz OGJDKQLFBDKVRB-GFCCVEGCSA-N 0 0 188.270 3.086 10 30 AGEERN SC[C@H]1CCCc2ccccc21 82583062 573109209 /nfs/dbraw/zinc/10/92/09/573109209.db2.gz XRXGVNDPXVBEND-SNVBAGLBSA-N 0 0 178.300 3.036 10 30 AGEERN Cc1cc(C#N)cc2cc(F)sc12 307026146 573110204 /nfs/dbraw/zinc/11/02/04/573110204.db2.gz IYQVTAVHFKMYJY-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN CC1(C)CCC(=O)C2=CCCC[C@H]21 223895009 573110071 /nfs/dbraw/zinc/11/00/71/573110071.db2.gz ISSNUOVVWZNMRV-SNVBAGLBSA-N 0 0 178.275 3.102 10 30 AGEERN N#CCCCc1ccc2[nH]ccc2c1 114724391 573110102 /nfs/dbraw/zinc/11/01/02/573110102.db2.gz RLGQUVPKTSPNAU-UHFFFAOYSA-N 0 0 184.242 3.014 10 30 AGEERN N#C[C@H](C(F)F)C1CCCCCC1 257953575 573110981 /nfs/dbraw/zinc/11/09/81/573110981.db2.gz 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/nfs/dbraw/zinc/11/42/93/573114293.db2.gz GAZRRSBRGUXREF-UHFFFAOYSA-N 0 0 184.238 3.274 10 30 AGEERN C[C@@H](F)[C@@H](C#N)C1CCCCCC1 257944445 573114568 /nfs/dbraw/zinc/11/45/68/573114568.db2.gz VLBKPDSFRIFQLQ-MWLCHTKSSA-N 0 0 183.270 3.455 10 30 AGEERN C[C@H](F)[C@H](C#N)C1CCCCCC1 257944451 573114647 /nfs/dbraw/zinc/11/46/47/573114647.db2.gz VLBKPDSFRIFQLQ-ONGXEEELSA-N 0 0 183.270 3.455 10 30 AGEERN C[C@@H](F)[C@H](C#N)C1CCCCCC1 257944439 573115738 /nfs/dbraw/zinc/11/57/38/573115738.db2.gz VLBKPDSFRIFQLQ-KOLCDFICSA-N 0 0 183.270 3.455 10 30 AGEERN CC(C)(C#N)c1cc2ccccc2cn1 214852234 573116391 /nfs/dbraw/zinc/11/63/91/573116391.db2.gz JYVJWNBDIYKDNM-UHFFFAOYSA-N 0 0 196.253 3.036 10 30 AGEERN Cc1cc(C2(C#N)CC2)cc2cc[nH]c12 214852164 573118261 /nfs/dbraw/zinc/11/82/61/573118261.db2.gz DSADZHWYHCMQBN-UHFFFAOYSA-N 0 0 196.253 3.032 10 30 AGEERN Cc1cc(SCCC#N)ccc1F 259331310 573119123 /nfs/dbraw/zinc/11/91/23/573119123.db2.gz XCMZCNNLVFEPOG-UHFFFAOYSA-N 0 0 195.262 3.140 10 30 AGEERN Cc1ccc(C(F)F)cc1CCC=O 257947800 573119303 /nfs/dbraw/zinc/11/93/03/573119303.db2.gz AQDXNZXECJWNFF-UHFFFAOYSA-N 0 0 198.212 3.064 10 30 AGEERN CC[C@H]1CC(C)=C(C)C[C@@]1(C)C=O 238288275 573119530 /nfs/dbraw/zinc/11/95/30/573119530.db2.gz CNIVXOWNAYWQKY-RYUDHWBXSA-N 0 0 180.291 3.348 10 30 AGEERN Cc1csc2cc(C#N)cc(C)c12 307030082 573119747 /nfs/dbraw/zinc/11/97/47/573119747.db2.gz PCDPOLIHBXYSPV-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN CC[C@H]1CC(C)=C(C)C[C@]1(C)C=O 238288324 573119953 /nfs/dbraw/zinc/11/99/53/573119953.db2.gz CNIVXOWNAYWQKY-NWDGAFQWSA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@@]12CCCC=C1C(=O)CC2 114785044 573120252 /nfs/dbraw/zinc/12/02/52/573120252.db2.gz ITHNDNNTCAVYHA-LBPRGKRZSA-N 0 0 176.259 3.022 10 30 AGEERN C=CCCC[C@H]([NH2+]C)c1ccc(C)o1 128750442 573120357 /nfs/dbraw/zinc/12/03/57/573120357.db2.gz FVJOCZVZEQZERC-NSHDSACASA-N 0 0 193.290 3.205 10 30 AGEERN Cc1ccc2cc(CS)oc2c1 257946662 573120686 /nfs/dbraw/zinc/12/06/86/573120686.db2.gz WHDYUKTWYCASBO-UHFFFAOYSA-N 0 0 178.256 3.171 10 30 AGEERN C=CCC[C@H](C)Nc1cccc(O)c1 131931555 573120831 /nfs/dbraw/zinc/12/08/31/573120831.db2.gz PUKMIYFFKKNSIL-JTQLQIEISA-N 0 0 191.274 3.159 10 30 AGEERN C=CC[C@]12CCCC=C1C(=O)CC2 114785042 573121175 /nfs/dbraw/zinc/12/11/75/573121175.db2.gz ITHNDNNTCAVYHA-GFCCVEGCSA-N 0 0 176.259 3.022 10 30 AGEERN CCC1=C(C)C(=O)c2ccccc21 238288869 573121382 /nfs/dbraw/zinc/12/13/82/573121382.db2.gz ZFRAFZPTDLMVPD-UHFFFAOYSA-N 0 0 172.227 3.066 10 30 AGEERN C#CC(C)(C)Nc1c(C)cccc1C 198673066 573124491 /nfs/dbraw/zinc/12/44/91/573124491.db2.gz DUQCTVDALGMREZ-UHFFFAOYSA-N 0 0 187.286 3.127 10 30 AGEERN Cc1cc(C)c([C@@H]2OC2(C)C)cc1C 259334480 573122957 /nfs/dbraw/zinc/12/29/57/573122957.db2.gz OTVSBKUKXSMHAQ-LBPRGKRZSA-N 0 0 190.286 3.462 10 30 AGEERN C=C(C)[C@H]1CC=C(C)C(=O)[C@H]1CC 238280759 573123259 /nfs/dbraw/zinc/12/32/59/573123259.db2.gz XMOHDOVVLKDMAS-WDEREUQCSA-N 0 0 178.275 3.124 10 30 AGEERN CC1(C)C(C(=O)C2=CCCC2)C1(C)C 85709468 573123658 /nfs/dbraw/zinc/12/36/58/573123658.db2.gz IOZRECFPBPJGRL-UHFFFAOYSA-N 0 0 192.302 3.348 10 30 AGEERN C=CCC[C@@H](C)Nc1cccc(O)c1 131931744 573123690 /nfs/dbraw/zinc/12/36/90/573123690.db2.gz PUKMIYFFKKNSIL-SNVBAGLBSA-N 0 0 191.274 3.159 10 30 AGEERN C=C[C@H](C)[C@H](O)/C=C\CCCCC 308233854 573125040 /nfs/dbraw/zinc/12/50/40/573125040.db2.gz UYBHMZHYZPVAEP-QMZLHQMTSA-N 0 0 182.307 3.306 10 30 AGEERN Cc1cc(C)c([C@H]2OC2(C)C)cc1C 259334474 573125862 /nfs/dbraw/zinc/12/58/62/573125862.db2.gz OTVSBKUKXSMHAQ-GFCCVEGCSA-N 0 0 190.286 3.462 10 30 AGEERN CC[C@@]12CCCC[C@H]1C=CC(=O)C2 238282474 573126559 /nfs/dbraw/zinc/12/65/59/573126559.db2.gz XRYKQKUJZMTWGD-JQWIXIFHSA-N 0 0 178.275 3.102 10 30 AGEERN CCc1ccc(-c2c[nH]c(C#N)c2)cc1 259334889 573126702 /nfs/dbraw/zinc/12/67/02/573126702.db2.gz XMOPDBLEOHUNNV-UHFFFAOYSA-N 0 0 196.253 3.116 10 30 AGEERN C[C@@H](C#N)CC1CCCCC1 4790191 573127515 /nfs/dbraw/zinc/12/75/15/573127515.db2.gz PGMXHQLOLBKPOO-SECBINFHSA-N 0 0 151.253 3.116 10 30 AGEERN 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573136750 /nfs/dbraw/zinc/13/67/50/573136750.db2.gz FIDMCUPBBAFEOK-LLVKDONJSA-N 0 0 177.291 3.362 10 30 AGEERN CCc1c(C#N)ccc2ccsc12 238284549 573137023 /nfs/dbraw/zinc/13/70/23/573137023.db2.gz OAZAZNZUPTXXQE-UHFFFAOYSA-N 0 0 187.267 3.335 10 30 AGEERN Cc1cc(C)c(C)c([C@@H]2O[C@H]2C)c1C 259338205 573137059 /nfs/dbraw/zinc/13/70/59/573137059.db2.gz PALSMCYYLJZUDY-WCQYABFASA-N 0 0 190.286 3.380 10 30 AGEERN CC(C)CC1([C@@H](C#N)C2CC2)CC1 259601452 573137155 /nfs/dbraw/zinc/13/71/55/573137155.db2.gz FIDMCUPBBAFEOK-NSHDSACASA-N 0 0 177.291 3.362 10 30 AGEERN C[C@]1(c2ccc(Cl)cc2)C[C@@H]1C#N 259035033 573138146 /nfs/dbraw/zinc/13/81/46/573138146.db2.gz SAWAWKBNBGDBNU-MWLCHTKSSA-N 0 0 191.661 3.141 10 30 AGEERN C[C@@]1(c2ccc(Cl)cc2)C[C@H]1C#N 259035036 573139030 /nfs/dbraw/zinc/13/90/30/573139030.db2.gz SAWAWKBNBGDBNU-ONGXEEELSA-N 0 0 191.661 3.141 10 30 AGEERN Cc1cc(C)c(C)c([C@@H]2O[C@@H]2C)c1C 259338201 573138779 /nfs/dbraw/zinc/13/87/79/573138779.db2.gz PALSMCYYLJZUDY-DGCLKSJQSA-N 0 0 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259343689 573147435 /nfs/dbraw/zinc/14/74/35/573147435.db2.gz PPGMNVGDWRWOLU-UHFFFAOYSA-N 0 0 194.303 3.068 10 30 AGEERN CC[C@H](C)CON=Cc1ccsc1 308288484 573147572 /nfs/dbraw/zinc/14/75/72/573147572.db2.gz FQBPZQJMQNLOGV-VIFPVBQESA-N 0 0 197.303 3.145 10 30 AGEERN C=CCC[C@H](O)[C@H]1CC2CCC1CC2 308503966 573147876 /nfs/dbraw/zinc/14/78/76/573147876.db2.gz CDGJSWNYHPRQJT-TYUFSLCMSA-N 0 0 194.318 3.140 10 30 AGEERN CC[C@H](C=O)C=C1CCCCC1 238290877 573147900 /nfs/dbraw/zinc/14/79/00/573147900.db2.gz ODMLUPNWYJRKIQ-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN C=CCCC(=O)[C@H]1CC2CCC1CC2 308504872 573148013 /nfs/dbraw/zinc/14/80/13/573148013.db2.gz DHUFUSVSLSFCDK-MCIGGMRASA-N 0 0 192.302 3.348 10 30 AGEERN C[C@H](CC#N)c1cccc2cc[nH]c12 89209238 573149089 /nfs/dbraw/zinc/14/90/89/573149089.db2.gz FOJQCQBLGUKAHP-SECBINFHSA-N 0 0 184.242 3.185 10 30 AGEERN Cc1ccc(C)c(-c2c[nH]cc2C#N)c1 258538534 573149547 /nfs/dbraw/zinc/14/95/47/573149547.db2.gz HWISHPMJUFFPCK-UHFFFAOYSA-N 0 0 196.253 3.170 10 30 AGEERN C#CC1(OC2CCCCC2)CCCC1 205955562 573149236 /nfs/dbraw/zinc/14/92/36/573149236.db2.gz AXHMTJUTOWTTIC-UHFFFAOYSA-N 0 0 192.302 3.282 10 30 AGEERN N#C[C@@H]1C[C@H]1c1ccc(Cl)s1 259347496 573150184 /nfs/dbraw/zinc/15/01/84/573150184.db2.gz ZLPTWYMCILVJQP-NTSWFWBYSA-N 0 0 183.663 3.029 10 30 AGEERN C=CCC[C@@H](O)[C@H]1CC2CCC1CC2 308503964 573150236 /nfs/dbraw/zinc/15/02/36/573150236.db2.gz CDGJSWNYHPRQJT-IFWUJCSASA-N 0 0 194.318 3.140 10 30 AGEERN C=CCC[C@H](O)[C@@H]1CC2CCC1CC2 308503965 573150717 /nfs/dbraw/zinc/15/07/17/573150717.db2.gz CDGJSWNYHPRQJT-TUUUFIMRSA-N 0 0 194.318 3.140 10 30 AGEERN CC[C@@H](C)CON=Cc1ccsc1 308288483 573151541 /nfs/dbraw/zinc/15/15/41/573151541.db2.gz FQBPZQJMQNLOGV-SECBINFHSA-N 0 0 197.303 3.145 10 30 AGEERN C=CCC[C@@H](O)[C@@H]1CC2CCC1CC2 308503963 573151592 /nfs/dbraw/zinc/15/15/92/573151592.db2.gz CDGJSWNYHPRQJT-FIYWTHMPSA-N 0 0 194.318 3.140 10 30 AGEERN CC(C)(S)c1ccc(F)cc1F 259348340 573153610 /nfs/dbraw/zinc/15/36/10/573153610.db2.gz 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/nfs/dbraw/zinc/19/69/79/573196979.db2.gz IQNCZOMMPCEGRP-SNVBAGLBSA-N 0 0 189.258 3.102 10 30 AGEERN Cc1ccc(-c2[nH]ccc2C#N)cc1C 259603244 573197750 /nfs/dbraw/zinc/19/77/50/573197750.db2.gz GHWUNNLJJRYNTM-UHFFFAOYSA-N 0 0 196.253 3.170 10 30 AGEERN CCOc1ccccc1[C@H](C#N)CC 259361025 573197520 /nfs/dbraw/zinc/19/75/20/573197520.db2.gz IQNCZOMMPCEGRP-JTQLQIEISA-N 0 0 189.258 3.102 10 30 AGEERN C=CCCC(CC)=NNC(C)(C)C 308305950 573197522 /nfs/dbraw/zinc/19/75/22/573197522.db2.gz OLENBIAXBUYSIK-UHFFFAOYSA-N 0 0 182.311 3.107 10 30 AGEERN CC[C@@H]1CC(C)=C(C)C[C@@]1(C)C=O 238302453 573198419 /nfs/dbraw/zinc/19/84/19/573198419.db2.gz CNIVXOWNAYWQKY-NEPJUHHUSA-N 0 0 180.291 3.348 10 30 AGEERN Cc1ccc(C)c([C@H]2OC2(C)C)c1 259366011 573198505 /nfs/dbraw/zinc/19/85/05/573198505.db2.gz QJDAHSNVFPDXAE-LLVKDONJSA-N 0 0 176.259 3.153 10 30 AGEERN CC(C)(S)c1cc(F)ccc1F 259370432 573201144 /nfs/dbraw/zinc/20/11/44/573201144.db2.gz VKNTWCBWKLAODA-UHFFFAOYSA-N 0 0 188.242 3.130 10 30 AGEERN N#CC[C@@H](CF)C1CCCCC1 258584411 573201198 /nfs/dbraw/zinc/20/11/98/573201198.db2.gz SRPCZHHQHOYKLE-JTQLQIEISA-N 0 0 169.243 3.066 10 30 AGEERN CC(F)(F)[C@@H](CC#N)C1CCCC1 257967909 573201473 /nfs/dbraw/zinc/20/14/73/573201473.db2.gz YGQZCZJKWYNRAI-VIFPVBQESA-N 0 0 187.233 3.362 10 30 AGEERN CC(F)(F)[C@H](CC#N)C1CCCC1 257967908 573201562 /nfs/dbraw/zinc/20/15/62/573201562.db2.gz YGQZCZJKWYNRAI-SECBINFHSA-N 0 0 187.233 3.362 10 30 AGEERN C=C(C)c1ccccc1NC(=O)CC 197180864 573201616 /nfs/dbraw/zinc/20/16/16/573201616.db2.gz JNPDKSTVGGNIAX-UHFFFAOYSA-N 0 0 189.258 3.068 10 30 AGEERN N#CC[C@H](CF)C1CCCCC1 258584430 573201873 /nfs/dbraw/zinc/20/18/73/573201873.db2.gz SRPCZHHQHOYKLE-SNVBAGLBSA-N 0 0 169.243 3.066 10 30 AGEERN CCON=C(C)CCC1CCCC1 308307188 573202046 /nfs/dbraw/zinc/20/20/46/573202046.db2.gz OQNDNRNBSAZZNX-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN CC(C)(F)[C@H](CC#N)C1CCCC1 257967921 573202272 /nfs/dbraw/zinc/20/22/72/573202272.db2.gz YHBOOVRILKZGEM-SNVBAGLBSA-N 0 0 183.270 3.455 10 30 AGEERN CC(C)SC1(C=O)CCCCC1 222898304 573204128 /nfs/dbraw/zinc/20/41/28/573204128.db2.gz FZSYEEMLZGTVCF-UHFFFAOYSA-N 0 0 186.320 3.030 10 30 AGEERN Cc1cc(CCC=O)c(C)c(C)c1C 257968926 573204423 /nfs/dbraw/zinc/20/44/23/573204423.db2.gz CORPLKWNSPNEEB-UHFFFAOYSA-N 0 0 190.286 3.052 10 30 AGEERN CCCc1ccc([C@]2(C#N)C[C@@H]2C)cc1 259036168 573204492 /nfs/dbraw/zinc/20/44/92/573204492.db2.gz SDWDJTPTYICBMN-FZMZJTMJSA-N 0 0 199.297 3.440 10 30 AGEERN Oc1ccc2cc(CS)sc2c1 257964402 573206116 /nfs/dbraw/zinc/20/61/16/573206116.db2.gz IGCOQHPOANSNFM-UHFFFAOYSA-N 0 0 196.296 3.037 10 30 AGEERN CC[C@@H](CC=O)c1ccc(F)cc1F 107188563 573206465 /nfs/dbraw/zinc/20/64/65/573206465.db2.gz BEMQKSHNRCGSDA-QMMMGPOBSA-N 0 0 198.212 3.047 10 30 AGEERN C=C[C@H]([C@H](O)[C@H](C)CC)C(C)(C)C 308233796 573206490 /nfs/dbraw/zinc/20/64/90/573206490.db2.gz UWQDAYDMCXBUQE-GMTAPVOTSA-N 0 0 184.323 3.242 10 30 AGEERN CC[C@]12CCCC[C@@H]1C=CC(=O)C2 238313544 573206802 /nfs/dbraw/zinc/20/68/02/573206802.db2.gz XRYKQKUJZMTWGD-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1nc2cc([C@H](C)S)ccc2o1 259375651 573209919 /nfs/dbraw/zinc/20/99/19/573209919.db2.gz VSVMLFDVYCUDJA-LURJTMIESA-N 0 0 193.271 3.127 10 30 AGEERN CCc1cc(C#N)cc2ccsc12 238312725 573209463 /nfs/dbraw/zinc/20/94/63/573209463.db2.gz FSHSAYOALZOZSA-UHFFFAOYSA-N 0 0 187.267 3.335 10 30 AGEERN CC(C)C/C=N/c1ccccc1O 90764037 573209549 /nfs/dbraw/zinc/20/95/49/573209549.db2.gz LEWGXXPQWQOKDR-XYOKQWHBSA-N 0 0 177.247 3.141 10 30 AGEERN C=CCSc1cc(N)ccc1Cl 85929000 573209697 /nfs/dbraw/zinc/20/96/97/573209697.db2.gz GMYKIOTWVIWCGO-UHFFFAOYSA-N 0 0 199.706 3.200 10 30 AGEERN CCc1ccc(C(C)C)cc1C#N 257971468 573210900 /nfs/dbraw/zinc/21/09/00/573210900.db2.gz IJWUTHWTKKSYEK-UHFFFAOYSA-N 0 0 173.259 3.244 10 30 AGEERN C=CCC[C@](C)(O)C[C@@H](C)CC 132118286 573211067 /nfs/dbraw/zinc/21/10/67/573211067.db2.gz ZSZBSDCILOSJOY-QWRGUYRKSA-N 0 0 170.296 3.140 10 30 AGEERN C=CCC[C@](C)(O)C[C@H](C)CC 132118070 573211125 /nfs/dbraw/zinc/21/11/25/573211125.db2.gz ZSZBSDCILOSJOY-MNOVXSKESA-N 0 0 170.296 3.140 10 30 AGEERN C=C(C)CSc1cc(F)ccc1N 85933214 573211312 /nfs/dbraw/zinc/21/13/12/573211312.db2.gz DRQOOWLQMNBVKJ-UHFFFAOYSA-N 0 0 197.278 3.076 10 30 AGEERN Fc1cccc2cc(CS)oc12 257970998 573213824 /nfs/dbraw/zinc/21/38/24/573213824.db2.gz ZWFAPRUUAFUDIQ-UHFFFAOYSA-N 0 0 182.219 3.002 10 30 AGEERN C=CCC[C@](C)(O)CC1CCCC1 132120391 573214703 /nfs/dbraw/zinc/21/47/03/573214703.db2.gz PQGSZPIHJWQKGM-LBPRGKRZSA-N 0 0 182.307 3.284 10 30 AGEERN CC[C@]1(C=O)CC[C@H]2C[C@@H]1C2(C)C 238308963 573216261 /nfs/dbraw/zinc/21/62/61/573216261.db2.gz HJAHFYXFSWTIRS-HOSYDEDBSA-N 0 0 180.291 3.038 10 30 AGEERN CC(C)[C@@H](C#N)Cc1ccccc1F 259377259 573216660 /nfs/dbraw/zinc/21/66/60/573216660.db2.gz NASCTLVZFKUVHT-LLVKDONJSA-N 0 0 191.249 3.164 10 30 AGEERN CC(C)[C@H](C#N)Cc1ccccc1F 259377261 573216324 /nfs/dbraw/zinc/21/63/24/573216324.db2.gz NASCTLVZFKUVHT-NSHDSACASA-N 0 0 191.249 3.164 10 30 AGEERN C=C[C@H](C)Nc1ccc2c(c1)CCC2 235544496 573216458 /nfs/dbraw/zinc/21/64/58/573216458.db2.gz BGOIWCWLOPZSOB-JTQLQIEISA-N 0 0 187.286 3.162 10 30 AGEERN C/N=C(\SC)c1cc(C)ccc1C 258588936 573217599 /nfs/dbraw/zinc/21/75/99/573217599.db2.gz NARURJOLLSWVJC-QXMHVHEDSA-N 0 0 193.315 3.043 10 30 AGEERN CC[C@@]1(C)C2=C(CCC2)C(=O)[C@H]1C 238308478 573217651 /nfs/dbraw/zinc/21/76/51/573217651.db2.gz KPBGNPGOVLHLHB-PRHODGIISA-N 0 0 178.275 3.102 10 30 AGEERN CCC(CC)NN=C(C)[C@H](C)CC 308316284 573217817 /nfs/dbraw/zinc/21/78/17/573217817.db2.gz VQSCRMXDRXDXGQ-SECBINFHSA-N 0 0 184.327 3.187 10 30 AGEERN Cc1oc2ccccc2c1C1(C#N)CC1 259378128 573219435 /nfs/dbraw/zinc/21/94/35/573219435.db2.gz GSYCJLSRPHDHJM-UHFFFAOYSA-N 0 0 197.237 3.296 10 30 AGEERN C=C[C@@H](CCCC)[C@@H](O)C(C)(C)C 214318710 573219460 /nfs/dbraw/zinc/21/94/60/573219460.db2.gz GWSQAIWRMOEEFD-WDEREUQCSA-N 0 0 184.323 3.386 10 30 AGEERN C[C@H]1CC(CCC=O)C[C@H](C)C1 82833953 573219569 /nfs/dbraw/zinc/21/95/69/573219569.db2.gz HVCHHVUNMLCTQH-NXEZZACHSA-N 0 0 168.280 3.038 10 30 AGEERN CCC(CC)CC=NOCC(C)C 308317019 573219587 /nfs/dbraw/zinc/21/95/87/573219587.db2.gz WDKQCWXJILEGTK-UHFFFAOYSA-N 0 0 185.311 3.471 10 30 AGEERN CC[C@@]1(C)C2=C(CCC2)C(=O)[C@@H]1C 238308151 573219650 /nfs/dbraw/zinc/21/96/50/573219650.db2.gz KPBGNPGOVLHLHB-QPUJVOFHSA-N 0 0 178.275 3.102 10 30 AGEERN C=CCC[C@](C)(O)CCCCC 132125816 573220490 /nfs/dbraw/zinc/22/04/90/573220490.db2.gz KAARIMVETFPRNA-NSHDSACASA-N 0 0 170.296 3.284 10 30 AGEERN CCc1ccccc1C(C)(C)S 238309146 573221651 /nfs/dbraw/zinc/22/16/51/573221651.db2.gz ZDWOFIMXMPVCBA-UHFFFAOYSA-N 0 0 180.316 3.414 10 30 AGEERN C[C@@H]1CC(CCC=O)C[C@@H](C)C1 82833952 573221718 /nfs/dbraw/zinc/22/17/18/573221718.db2.gz HVCHHVUNMLCTQH-UWVGGRQHSA-N 0 0 168.280 3.038 10 30 AGEERN C=CCC[C@@](C)(O)C1CCCCC1 132127413 573223740 /nfs/dbraw/zinc/22/37/40/573223740.db2.gz XDKVCESBHDOLFL-GFCCVEGCSA-N 0 0 182.307 3.284 10 30 AGEERN C=CCC[C@](C)(O)C1CCCCC1 132127590 573224430 /nfs/dbraw/zinc/22/44/30/573224430.db2.gz XDKVCESBHDOLFL-LBPRGKRZSA-N 0 0 182.307 3.284 10 30 AGEERN CCc1ccccc1C1(C#N)CCC1 238309205 573224482 /nfs/dbraw/zinc/22/44/82/573224482.db2.gz HSGPWRQIDVALME-UHFFFAOYSA-N 0 0 185.270 3.194 10 30 AGEERN C=C(C/C=C/CC=C(C)C)[C@@H](C)O 238415409 573227411 /nfs/dbraw/zinc/22/74/11/573227411.db2.gz MQFCRBCSIZRLKG-HOSRBBHYSA-N 0 0 180.291 3.226 10 30 AGEERN CCC1=C(C)CC[C@H](CC=O)C1 115902329 573227439 /nfs/dbraw/zinc/22/74/39/573227439.db2.gz KMCQYWNISNSLGD-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN C[C@H](CCCC#N)c1sccc1N 238414732 573228282 /nfs/dbraw/zinc/22/82/82/573228282.db2.gz QIWOZSBFLBBAHX-MRVPVSSYSA-N 0 0 194.303 3.128 10 30 AGEERN CCC1=C(C)CC[C@@H](CC=O)C1 115902325 573228393 /nfs/dbraw/zinc/22/83/93/573228393.db2.gz KMCQYWNISNSLGD-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)C(=O)Cc1ccc(Cl)cc1 86022246 573230928 /nfs/dbraw/zinc/23/09/28/573230928.db2.gz GQWBFSGWLUYTMZ-UHFFFAOYSA-N 0 0 194.661 3.028 10 30 AGEERN C=C[C@H](C)Oc1cccc(C)c1C 235547499 573231793 /nfs/dbraw/zinc/23/17/93/573231793.db2.gz BIJIFZCOBNFOBA-JTQLQIEISA-N 0 0 176.259 3.257 10 30 AGEERN C=CC[C@H](C)C(=O)[C@@H]1CC[C@H]2C[C@H]2C1 715716436 573232152 /nfs/dbraw/zinc/23/21/52/573232152.db2.gz WCIDMHQHELUHPD-YFKTTZPYSA-N 0 0 192.302 3.204 10 30 AGEERN C=C(C)C(=O)Cc1cccc(Cl)c1 86022202 573231814 /nfs/dbraw/zinc/23/18/14/573231814.db2.gz OSASNGYRXTXNIW-UHFFFAOYSA-N 0 0 194.661 3.028 10 30 AGEERN C=CC[C@@H](C)n1cnc2ccccc21 715708469 573231932 /nfs/dbraw/zinc/23/19/32/573231932.db2.gz FZMJUEOKZMBXNY-SNVBAGLBSA-N 0 0 186.258 3.173 10 30 AGEERN C=C(C)[C@@](C)(O)c1ccc(Cl)cc1 86018243 573232108 /nfs/dbraw/zinc/23/21/08/573232108.db2.gz KBFGZDHJWUXLPW-LLVKDONJSA-N 0 0 196.677 3.124 10 30 AGEERN C=C(C)CC(=O)C1=CC[C@@H](C)CC1 235547129 573232246 /nfs/dbraw/zinc/23/22/46/573232246.db2.gz FWLATPGZPCYJKW-SNVBAGLBSA-N 0 0 178.275 3.268 10 30 AGEERN C=C(CNc1ccccc1)CSC 238416559 573232388 /nfs/dbraw/zinc/23/23/88/573232388.db2.gz CLKRNDWAVCYFAM-UHFFFAOYSA-N 0 0 193.315 3.018 10 30 AGEERN C=CC[C@H](C)C(=O)C12CCC(CC1)C2 715715389 573232767 /nfs/dbraw/zinc/23/27/67/573232767.db2.gz QAHYJNQXPKGSAL-ZBOXLXRLSA-N 0 0 192.302 3.348 10 30 AGEERN C[C@H]1C[C@@H](CCC=O)CC[C@H]1C 82845038 573232889 /nfs/dbraw/zinc/23/28/89/573232889.db2.gz UEPAHWXYRKNAFX-VWYCJHECSA-N 0 0 168.280 3.038 10 30 AGEERN C=CC[C@@H](C)C(=O)C12CCC(CC1)C2 715715387 573233082 /nfs/dbraw/zinc/23/30/82/573233082.db2.gz QAHYJNQXPKGSAL-XSRFYTQQSA-N 0 0 192.302 3.348 10 30 AGEERN C=CC[C@H](C)n1cnc2ccccc21 715708467 573233225 /nfs/dbraw/zinc/23/32/25/573233225.db2.gz FZMJUEOKZMBXNY-JTQLQIEISA-N 0 0 186.258 3.173 10 30 AGEERN CCON=C1CC[C@@H](CC(C)C)C1 308314211 573233774 /nfs/dbraw/zinc/23/37/74/573233774.db2.gz VDULWAKNIJZSEP-JTQLQIEISA-N 0 0 183.295 3.225 10 30 AGEERN C=C(C)C(=O)c1cccc(Cl)c1 86022199 573233775 /nfs/dbraw/zinc/23/37/75/573233775.db2.gz IMCGVODXCDQYRE-UHFFFAOYSA-N 0 0 180.634 3.099 10 30 AGEERN CC[C@@H](C)ON=C[C@H]1CC=CCC1 308323725 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/nfs/dbraw/zinc/39/47/94/573394794.db2.gz HSPRYSWLUNVKHZ-BDAKNGLRSA-N 0 0 179.288 3.401 10 30 AGEERN CC[C@H](C)[C@@H](C#N)SC(C)C 86386817 573394883 /nfs/dbraw/zinc/39/48/83/573394883.db2.gz ZJLHJAFTKKVLBE-DTWKUNHWSA-N 0 0 171.309 3.066 10 30 AGEERN C=C(c1ccccc1OC)[C@H](C)F 39090079 573400392 /nfs/dbraw/zinc/40/03/92/573400392.db2.gz AUHZMHAHJUVXAD-VIFPVBQESA-N 0 0 180.222 3.066 10 30 AGEERN CCC[C@H]1CCCC[C@H]1C#N 118466045 573402639 /nfs/dbraw/zinc/40/26/39/573402639.db2.gz UDKGBTJURUKHOT-UWVGGRQHSA-N 0 0 151.253 3.116 10 30 AGEERN C=C1C(=O)[C@@H](C)C(C)(C)C(C)=C1C 238388345 573401762 /nfs/dbraw/zinc/40/17/62/573401762.db2.gz QGQZLYWCQJQWLN-SNVBAGLBSA-N 0 0 178.275 3.124 10 30 AGEERN CC(C)=CC(=O)c1cc(F)ccc1F 118422398 573401785 /nfs/dbraw/zinc/40/17/85/573401785.db2.gz JPRLJKMGVNHULZ-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN CC[C@@](C)(C#N)CC1(COC)CCC1 308571935 573401808 /nfs/dbraw/zinc/40/18/08/573401808.db2.gz KTQKQYVLUGPNTR-LLVKDONJSA-N 0 0 195.306 3.133 10 30 AGEERN CC[C@H](C)C1=CC(=O)CC(C)(C)C1 86394016 573402674 /nfs/dbraw/zinc/40/26/74/573402674.db2.gz CTBHQQXCBXSQPT-VIFPVBQESA-N 0 0 180.291 3.348 10 30 AGEERN C=CCC[C@@H](C)C(C)C 78420413 573401858 /nfs/dbraw/zinc/40/18/58/573401858.db2.gz FNHUIKVAXPPHGK-SECBINFHSA-N 0 0 126.243 3.245 10 30 AGEERN C=C(c1ccccc1OC)[C@@H](C)F 39090080 573402683 /nfs/dbraw/zinc/40/26/83/573402683.db2.gz AUHZMHAHJUVXAD-SECBINFHSA-N 0 0 180.222 3.066 10 30 AGEERN C=C[C@@H](C(=C)C)[C@@H](O)c1ccccc1 308571171 573402323 /nfs/dbraw/zinc/40/23/23/573402323.db2.gz DZPYGWWZNPVPPU-STQMWFEESA-N 0 0 188.270 3.098 10 30 AGEERN CCC[C@H]1CCCC[C@@H]1C#N 118466038 573403661 /nfs/dbraw/zinc/40/36/61/573403661.db2.gz UDKGBTJURUKHOT-VHSXEESVSA-N 0 0 151.253 3.116 10 30 AGEERN C=C1CCCC[C@@]12CCC(=O)[C@H]2C 238389958 573408917 /nfs/dbraw/zinc/40/89/17/573408917.db2.gz GEOGQSHQJSRWJZ-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN C=C(C)/C=C/C[C@H](C)/C=C(\CC)CO 308577650 573408939 /nfs/dbraw/zinc/40/89/39/573408939.db2.gz IGUJBXFAPPUYGQ-SMZDWKMCSA-N 0 0 194.318 3.474 10 30 AGEERN C=C(C)[C@@H]1CC=C(C)[C@H](CCCO)C1 308574297 573407070 /nfs/dbraw/zinc/40/70/70/573407070.db2.gz GKUFMXSXFCOQDT-CHWSQXEVSA-N 0 0 194.318 3.308 10 30 AGEERN C=C1CCCC(C)(C)[C@H]1/C=C/[C@@H](C)O 238380860 573407212 /nfs/dbraw/zinc/40/72/12/573407212.db2.gz QMRRUJDIUVCDMC-LASXONHFSA-N 0 0 194.318 3.306 10 30 AGEERN CCC1(C[C@@](C)(C#N)C(C)=O)CCC1 308575139 573407316 /nfs/dbraw/zinc/40/73/16/573407316.db2.gz MGBNRDUENHTHOW-NSHDSACASA-N 0 0 193.290 3.076 10 30 AGEERN C=Cc1cccc([C@H](O)CC(=C)C)c1 308574848 573407781 /nfs/dbraw/zinc/40/77/81/573407781.db2.gz GQZDHVOVMZITEJ-CYBMUJFWSA-N 0 0 188.270 3.329 10 30 AGEERN N#C[C@H]1CCC[C@@H]1C1CCCC1 118472058 573408441 /nfs/dbraw/zinc/40/84/41/573408441.db2.gz OXWNHYWYRIXOSY-GHMZBOCLSA-N 0 0 163.264 3.116 10 30 AGEERN N#C[C@H]1CCC[C@H]1C1CCCC1 118472065 573408510 /nfs/dbraw/zinc/40/85/10/573408510.db2.gz OXWNHYWYRIXOSY-MNOVXSKESA-N 0 0 163.264 3.116 10 30 AGEERN C#CCC/C=C/c1ccccc1 145567617 573408586 /nfs/dbraw/zinc/40/85/86/573408586.db2.gz UZGSAENPLFUKSX-RMKNXTFCSA-N 0 0 156.228 3.113 10 30 AGEERN Cc1cc(CC(C)(C)C#N)ccc1F 259097840 573408655 /nfs/dbraw/zinc/40/86/55/573408655.db2.gz JUSKIWLDABEAHM-UHFFFAOYSA-N 0 0 191.249 3.226 10 30 AGEERN N#C[C@@H]1CCC[C@H]1C1CCCC1 118472062 573408911 /nfs/dbraw/zinc/40/89/11/573408911.db2.gz OXWNHYWYRIXOSY-QWRGUYRKSA-N 0 0 163.264 3.116 10 30 AGEERN C=C(C[C@@H](CC)CO)c1ccccc1 308576845 573410004 /nfs/dbraw/zinc/41/00/04/573410004.db2.gz HWIXRKSIVXWIQH-GFCCVEGCSA-N 0 0 190.286 3.108 10 30 AGEERN C=C[C@H](C1=CC[C@@H](CO)CC1)C(C)C 33506574 573411904 /nfs/dbraw/zinc/41/19/04/573411904.db2.gz VUSLNBHTGSEFRW-YPMHNXCESA-N 0 0 194.318 3.163 10 30 AGEERN C=C(C)/C=C\C[C@H](C)/C=C(\CC)CO 308577648 573413406 /nfs/dbraw/zinc/41/34/06/573413406.db2.gz IGUJBXFAPPUYGQ-CNOGPEJQSA-N 0 0 194.318 3.474 10 30 AGEERN Cc1cc2ccccn2c1C(C)(C)C#N 259443625 573413552 /nfs/dbraw/zinc/41/35/52/573413552.db2.gz KAOBJBGCOAMZRR-UHFFFAOYSA-N 0 0 198.269 3.049 10 30 AGEERN C=C1CCCC[C@]12CCC(=O)[C@H]2C 238390140 573413646 /nfs/dbraw/zinc/41/36/46/573413646.db2.gz GEOGQSHQJSRWJZ-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN CC(F)(F)c1ccc(CCC#N)cc1 259443539 573413705 /nfs/dbraw/zinc/41/37/05/573413705.db2.gz JZGJGDZUXGTWAF-UHFFFAOYSA-N 0 0 195.212 3.254 10 30 AGEERN C=C/C=C/[C@@H]1[C@H](O)CCC[C@@H]1CC=C 308579085 573415116 /nfs/dbraw/zinc/41/51/16/573415116.db2.gz IWMXBVSBOPMNRM-GIJLOGLBSA-N 0 0 192.302 3.082 10 30 AGEERN C=C/C=C/[C@H]1[C@H](CC=C)CCC[C@H]1O 308579086 573415493 /nfs/dbraw/zinc/41/54/93/573415493.db2.gz IWMXBVSBOPMNRM-GNXGVJHXSA-N 0 0 192.302 3.082 10 30 AGEERN C=CCCCn1nc(C)c(Cl)c1C 308387487 573415941 /nfs/dbraw/zinc/41/59/41/573415941.db2.gz VRPSDQGYNWCXPV-UHFFFAOYSA-N 0 0 198.697 3.120 10 30 AGEERN C=CCOc1cccc(NC(C)C)c1 308579901 573418586 /nfs/dbraw/zinc/41/85/86/573418586.db2.gz OQWVAVVIWUISPE-UHFFFAOYSA-N 0 0 191.274 3.072 10 30 AGEERN C=C/C=C\[C@@H]1[C@H](O)CCC[C@@H]1CC=C 308579087 573418219 /nfs/dbraw/zinc/41/82/19/573418219.db2.gz IWMXBVSBOPMNRM-WJJAXBERSA-N 0 0 192.302 3.082 10 30 AGEERN C=C(C)[C@@H](C)c1cccc(OC)c1O 238391554 573425656 /nfs/dbraw/zinc/42/56/56/573425656.db2.gz FMJNLVNKSUGIDG-SECBINFHSA-N 0 0 192.258 3.080 10 30 AGEERN CCSc1ccc([C@@H](C)C=O)cc1 257811551 573425922 /nfs/dbraw/zinc/42/59/22/573425922.db2.gz BFVJOIBLUUSPEA-VIFPVBQESA-N 0 0 194.299 3.101 10 30 AGEERN CC[C@@H](C#N)c1nccc2ccccc12 259446392 573427984 /nfs/dbraw/zinc/42/79/84/573427984.db2.gz KEKSYLGDNNNQRW-JTQLQIEISA-N 0 0 196.253 3.252 10 30 AGEERN CCSc1ccccc1[C@H](F)C=O 257812201 573429410 /nfs/dbraw/zinc/42/94/10/573429410.db2.gz AIKMSPMRWPPYLJ-SECBINFHSA-N 0 0 198.262 3.008 10 30 AGEERN CCCC[C@H](CC=O)C(C)(C)C 238209592 573429592 /nfs/dbraw/zinc/42/95/92/573429592.db2.gz NAPGOWDENYGRQO-SNVBAGLBSA-N 0 0 170.296 3.428 10 30 AGEERN C=C(CC)[C@@H](C)[C@@H](O)c1ccccc1 308580937 573432288 /nfs/dbraw/zinc/43/22/88/573432288.db2.gz JSCOLFQJVAVHCS-DGCLKSJQSA-N 0 0 190.286 3.322 10 30 AGEERN C=C(CC)[C@H](C)[C@H](O)c1ccccc1 308580936 573433948 /nfs/dbraw/zinc/43/39/48/573433948.db2.gz JSCOLFQJVAVHCS-AAEUAGOBSA-N 0 0 190.286 3.322 10 30 AGEERN C=CC[C@@H](O)C/C(=C\CC)CC 238216924 573435379 /nfs/dbraw/zinc/43/53/79/573435379.db2.gz ISQOOYXDLRNDIH-ZJRUKIMVSA-N 0 0 168.280 3.060 10 30 AGEERN C=CC[C@@H](C)Cc1ccn(C(C)C)n1 715806059 573436049 /nfs/dbraw/zinc/43/60/49/573436049.db2.gz HGADWMJPKLQTLP-LLVKDONJSA-N 0 0 192.306 3.219 10 30 AGEERN C=CCC/C=C/C=C(/C)C[C@@H](C)CO 308582586 573436097 /nfs/dbraw/zinc/43/60/97/573436097.db2.gz KNTVUOLGTSIKRL-XOQQGHAGSA-N 0 0 194.318 3.474 10 30 AGEERN N#CC1(c2cccs2)CC2(CC2)C1 83174274 573436695 /nfs/dbraw/zinc/43/66/95/573436695.db2.gz YFGKNSIYVQHCHA-UHFFFAOYSA-N 0 0 189.283 3.083 10 30 AGEERN C=C1CCCC(C)(C)[C@@H]1C[C@@H](C)O 238396030 573437758 /nfs/dbraw/zinc/43/77/58/573437758.db2.gz GKVFQRABCVUWCF-GHMZBOCLSA-N 0 0 182.307 3.140 10 30 AGEERN CC1=C2[C@@H](CCCC[C@H]2C)CC1=O 238396049 573438655 /nfs/dbraw/zinc/43/86/55/573438655.db2.gz LLMDRSUZTGRSRG-SCZZXKLOSA-N 0 0 178.275 3.102 10 30 AGEERN Fc1cccc2c(CS)coc12 258020413 573438738 /nfs/dbraw/zinc/43/87/38/573438738.db2.gz MJOMYAIBROKWRC-UHFFFAOYSA-N 0 0 182.219 3.002 10 30 AGEERN C=C(C)[C@H](O)CC[C@@]1(C)C=CCCC1 308582650 573438768 /nfs/dbraw/zinc/43/87/68/573438768.db2.gz KRRGQVVKMPBQES-OLZOCXBDSA-N 0 0 194.318 3.450 10 30 AGEERN C[C@@H](c1ccccc1)C1(C#N)CC1 118896250 573438832 /nfs/dbraw/zinc/43/88/32/573438832.db2.gz ANRRZBDRZFSLOU-JTQLQIEISA-N 0 0 171.243 3.094 10 30 AGEERN Oc1ccc2scc(CS)c2c1 258020419 573440017 /nfs/dbraw/zinc/44/00/17/573440017.db2.gz MJPVCLHEQMTVDP-UHFFFAOYSA-N 0 0 196.296 3.037 10 30 AGEERN N#CC1(c2ccccc2)CC2(CC2)C1 83174267 573440118 /nfs/dbraw/zinc/44/01/18/573440118.db2.gz ODDYZQOPHVKRBR-UHFFFAOYSA-N 0 0 183.254 3.022 10 30 AGEERN CC#C[C@@H](O)CCCCCCCC 238220736 573441026 /nfs/dbraw/zinc/44/10/26/573441026.db2.gz DWAPXERIJGWQRK-GFCCVEGCSA-N 0 0 182.307 3.121 10 30 AGEERN CC[C@H]1CC[C@](C#N)(COC(C)C)C1 308586680 573442525 /nfs/dbraw/zinc/44/25/25/573442525.db2.gz IQZUMPUKGJWRPN-RYUDHWBXSA-N 0 0 195.306 3.131 10 30 AGEERN O=C[C@@H]1CC[C@@H]1c1cccc(Cl)c1 257813675 573442615 /nfs/dbraw/zinc/44/26/15/573442615.db2.gz CHVHNVDKVIMQGT-GXSJLCMTSA-N 0 0 194.661 3.033 10 30 AGEERN C=C1CC[C@@H](C)Nc2ccccc21 238397754 573442978 /nfs/dbraw/zinc/44/29/78/573442978.db2.gz PEWHDHKUZMEEIE-SNVBAGLBSA-N 0 0 173.259 3.294 10 30 AGEERN C=C1CCC(=O)[C@@]12CCCC[C@H]2C 238397470 573442984 /nfs/dbraw/zinc/44/29/84/573442984.db2.gz SLEKGUMORNPKNT-BXKDBHETSA-N 0 0 178.275 3.102 10 30 AGEERN C=CC[C@@H](C)CC1CCOCC1 715808152 573444102 /nfs/dbraw/zinc/44/41/02/573444102.db2.gz RNEOTVRAAFRPIX-SNVBAGLBSA-N 0 0 168.280 3.015 10 30 AGEERN C=CCNc1ccc(OC(C)C)cc1 50521812 573444124 /nfs/dbraw/zinc/44/41/24/573444124.db2.gz DGTUYXXYLPPZEL-UHFFFAOYSA-N 0 0 191.274 3.072 10 30 AGEERN O=CCc1ccccc1C1CCCC1 118908843 573444251 /nfs/dbraw/zinc/44/42/51/573444251.db2.gz JUGIVXWPRCKAAU-UHFFFAOYSA-N 0 0 188.270 3.086 10 30 AGEERN CC[C@H]1CC[C@@](C#N)(COC(C)C)C1 308586679 573444339 /nfs/dbraw/zinc/44/43/39/573444339.db2.gz IQZUMPUKGJWRPN-NWDGAFQWSA-N 0 0 195.306 3.131 10 30 AGEERN O=C[C@H]1CC[C@H]1c1cccc(Cl)c1 257813677 573444480 /nfs/dbraw/zinc/44/44/80/573444480.db2.gz CHVHNVDKVIMQGT-KOLCDFICSA-N 0 0 194.661 3.033 10 30 AGEERN CC(C)[C@@H](C#N)Cc1cccc(F)c1 259453102 573447193 /nfs/dbraw/zinc/44/71/93/573447193.db2.gz QNKHZYMFJYKGGL-LLVKDONJSA-N 0 0 191.249 3.164 10 30 AGEERN CC#Cc1ccccc1-c1ccc[nH]1 34534213 573447506 /nfs/dbraw/zinc/44/75/06/573447506.db2.gz MFYSBMBASLEXJL-UHFFFAOYSA-N 0 0 181.238 3.053 10 30 AGEERN CC1=C2CC[C@@H](C)C[C@H]2[C@@H](C=O)CC1 238399256 573448097 /nfs/dbraw/zinc/44/80/97/573448097.db2.gz GJDKCEICBIOVQI-XWIASGKRSA-N 0 0 192.302 3.348 10 30 AGEERN C=C[C@@]1(C)CCC(=O)C=C1C(C)C 223075934 573448116 /nfs/dbraw/zinc/44/81/16/573448116.db2.gz FERMVNOCHQXHFN-LBPRGKRZSA-N 0 0 178.275 3.124 10 30 AGEERN CC1=C2CC[C@@H](C)C[C@@H]2[C@@H](C=O)CC1 238399273 573450201 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573563449 /nfs/dbraw/zinc/56/34/49/573563449.db2.gz GACUCVKTPATUND-PLNGDYQASA-N 0 0 192.233 3.283 10 30 AGEERN Cc1ccc2cccc([C@@H](C)C=O)c2c1 257831340 573563839 /nfs/dbraw/zinc/56/38/39/573563839.db2.gz HNIGJCYRJQWRMR-NSHDSACASA-N 0 0 198.265 3.451 10 30 AGEERN C=C(C)[C@@H](O)/C(=C\C)c1ccccc1 308623354 573564224 /nfs/dbraw/zinc/56/42/24/573564224.db2.gz HWATZBPMAKSVDI-TWEXNZEWSA-N 0 0 188.270 3.027 10 30 AGEERN N#C[C@@H]1CCSCC12CCCCC2 259512531 573565123 /nfs/dbraw/zinc/56/51/23/573565123.db2.gz ACUYKBVTBVCZKB-JTQLQIEISA-N 0 0 195.331 3.214 10 30 AGEERN CC1=C(CC(C)C)C(=O)CCC1 224323288 573565239 /nfs/dbraw/zinc/56/52/39/573565239.db2.gz RVLOHZNYTKHBJA-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=C/C=C/CC[C@H](C(=C)C)[C@@H](C)CO 308623877 573566618 /nfs/dbraw/zinc/56/66/18/573566618.db2.gz ITASLPFIYMGIJW-VFZNBBLXSA-N 0 0 194.318 3.330 10 30 AGEERN N#C[C@H](C1CCCCC1)n1cccc1 86681167 573566663 /nfs/dbraw/zinc/56/66/63/573566663.db2.gz CWBKKEXKCSRTKB-GFCCVEGCSA-N 0 0 188.274 3.133 10 30 AGEERN C=C1C(=O)[C@H](C)C(C)(C)C(C)=C1C 238432581 573567082 /nfs/dbraw/zinc/56/70/82/573567082.db2.gz QGQZLYWCQJQWLN-JTQLQIEISA-N 0 0 178.275 3.124 10 30 AGEERN C=C(/C=C\C)C[C@H](O)c1ccccc1 308625539 573567022 /nfs/dbraw/zinc/56/70/22/573567022.db2.gz KONZFAVHGUBRPO-QTEJZOKPSA-N 0 0 188.270 3.242 10 30 AGEERN Cc1ccc2oc(N=[N+]=[N-])nc2c1 75423187 573568054 /nfs/dbraw/zinc/56/80/54/573568054.db2.gz GDFXQLGWOFYSBD-UHFFFAOYSA-N 0 0 174.163 3.078 10 30 AGEERN N#C[C@H]1CCSCC12CCCCC2 259512532 573569203 /nfs/dbraw/zinc/56/92/03/573569203.db2.gz ACUYKBVTBVCZKB-SNVBAGLBSA-N 0 0 195.331 3.214 10 30 AGEERN CC[C@H](C#N)Cc1ccc(F)cc1F 259112970 573569293 /nfs/dbraw/zinc/56/92/93/573569293.db2.gz BPAOWCCZUXSFFK-QMMMGPOBSA-N 0 0 195.212 3.057 10 30 AGEERN CC(C)c1ccc([C@H]2C[C@H]2C=O)cc1 75422189 573569360 /nfs/dbraw/zinc/56/93/60/573569360.db2.gz BVVREJNOCZPCOY-QWHCGFSZSA-N 0 0 188.270 3.112 10 30 AGEERN CCC(C#N)(CC)n1c(C)ccc1C 86681162 573569373 /nfs/dbraw/zinc/56/93/73/573569373.db2.gz PUQQMPKFWSKOQM-UHFFFAOYSA-N 0 0 190.290 3.144 10 30 AGEERN C=C[C@H](O)CC[C@@H](/C=C\C(=C)C)CC 308634614 573572667 /nfs/dbraw/zinc/57/26/67/573572667.db2.gz XQYQIBJZOATMLD-XRMAHGQMSA-N 0 0 194.318 3.472 10 30 AGEERN C=C(C)[C@H]1CC[C@H](C)C=C1C(C)=O 238433175 573570523 /nfs/dbraw/zinc/57/05/23/573570523.db2.gz HACSSVXGHROHGW-GXSJLCMTSA-N 0 0 178.275 3.124 10 30 AGEERN CC(C)=CC(=O)[C@@H]1CCC=C[C@@H]1C 238443997 573570777 /nfs/dbraw/zinc/57/07/77/573570777.db2.gz OZEGVBGYCKGWAZ-WDEREUQCSA-N 0 0 178.275 3.124 10 30 AGEERN Cc1ccc(-c2ccoc2C#N)cc1C 259514411 573570958 /nfs/dbraw/zinc/57/09/58/573570958.db2.gz WKQXTGSXIZXJNW-UHFFFAOYSA-N 0 0 197.237 3.435 10 30 AGEERN C=C(C)[C@@H]1C=C(C(C)=O)[C@@H](C)CC1 238433255 573571148 /nfs/dbraw/zinc/57/11/48/573571148.db2.gz FWSWMNAMYJFUNG-ONGXEEELSA-N 0 0 178.275 3.124 10 30 AGEERN C/C=C\[C@H](O)C#C/C=C/CCCCC 308633821 573571296 /nfs/dbraw/zinc/57/12/96/573571296.db2.gz XGTGNZZWVXMXQO-ADXVEMQWSA-N 0 0 192.302 3.063 10 30 AGEERN CC(C)c1ccc([C@@H]2C[C@@H]2C=O)cc1 75422186 573571498 /nfs/dbraw/zinc/57/14/98/573571498.db2.gz BVVREJNOCZPCOY-OLZOCXBDSA-N 0 0 188.270 3.112 10 30 AGEERN Cc1cccc2c1[nH]c1cc(C#N)oc12 259515994 573571518 /nfs/dbraw/zinc/57/15/18/573571518.db2.gz AKRPZWJUEHEUON-UHFFFAOYSA-N 0 0 196.209 3.094 10 30 AGEERN C=C1CCCC[C@@]12CCC(=O)[C@@H]2C 238433664 573571547 /nfs/dbraw/zinc/57/15/47/573571547.db2.gz GEOGQSHQJSRWJZ-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN CCCCCCC(=O)[C@H](C#N)C(C)C 133749167 573571552 /nfs/dbraw/zinc/57/15/52/573571552.db2.gz MNZHGCCNSICOEO-LLVKDONJSA-N 0 0 195.306 3.322 10 30 AGEERN C=C1CCC[C@@]12C(=O)CCC[C@H]2C 238444181 573571595 /nfs/dbraw/zinc/57/15/95/573571595.db2.gz BEBLBABHNPMJHF-SKDRFNHKSA-N 0 0 178.275 3.102 10 30 AGEERN C/C=C\[C@H](O)C#C/C=C\CCCCC 308634361 573571613 /nfs/dbraw/zinc/57/16/13/573571613.db2.gz XGTGNZZWVXMXQO-COYAYGEHSA-N 0 0 192.302 3.063 10 30 AGEERN C=C[C@H](O)CC[C@H](/C=C\C(=C)C)CC 308634617 573571668 /nfs/dbraw/zinc/57/16/68/573571668.db2.gz XQYQIBJZOATMLD-YHQHFJRFSA-N 0 0 194.318 3.472 10 30 AGEERN CCCCCCC(=O)[C@@H](C#N)CC 133748823 573571883 /nfs/dbraw/zinc/57/18/83/573571883.db2.gz JNEYHNYATXQGGR-SNVBAGLBSA-N 0 0 181.279 3.076 10 30 AGEERN C/C=C/[C@H](O)C#C/C=C\CCCCC 308634364 573572068 /nfs/dbraw/zinc/57/20/68/573572068.db2.gz XGTGNZZWVXMXQO-USFISSJVSA-N 0 0 192.302 3.063 10 30 AGEERN C=C1CCCC(C)(C)[C@H]1/C=C/[C@H](C)O 238433412 573572415 /nfs/dbraw/zinc/57/24/15/573572415.db2.gz QMRRUJDIUVCDMC-BRQSLIGTSA-N 0 0 194.318 3.306 10 30 AGEERN CCCCCCC(=O)[C@@H](C#N)CCC 133750536 573574073 /nfs/dbraw/zinc/57/40/73/573574073.db2.gz BHFAKAWJXJXZKO-LLVKDONJSA-N 0 0 195.306 3.466 10 30 AGEERN CCCCCCC(=O)[C@H](C#N)CC 133748669 573574701 /nfs/dbraw/zinc/57/47/01/573574701.db2.gz JNEYHNYATXQGGR-JTQLQIEISA-N 0 0 181.279 3.076 10 30 AGEERN CC/C=C(/C)[C@@H](O)C#CCCCCC 308636720 573576022 /nfs/dbraw/zinc/57/60/22/573576022.db2.gz ZHSPNZKJOMJVQA-UKVQZPPCSA-N 0 0 194.318 3.287 10 30 AGEERN C[C@@H]1CC[C@@H]2CCCC[C@@]2(C)[C@@H]1C=O 238444959 573576031 /nfs/dbraw/zinc/57/60/31/573576031.db2.gz JNGIHXOEHZUSMR-YVECIDJPSA-N 0 0 194.318 3.428 10 30 AGEERN C[C@@H](CC#N)c1cc2ccccc2n1C 259517209 573576255 /nfs/dbraw/zinc/57/62/55/573576255.db2.gz CTZMFEUQMUCORI-JTQLQIEISA-N 0 0 198.269 3.195 10 30 AGEERN C=C1C[C@H](O)[C@H](C)CC2=C(C)CC[C@H]12 144413551 573576310 /nfs/dbraw/zinc/57/63/10/573576310.db2.gz VENYMZHPRVOPNQ-WZRBSPASSA-N 0 0 192.302 3.060 10 30 AGEERN C[C@H](C=O)C1CCC(C)(C)CC1 107404346 573576538 /nfs/dbraw/zinc/57/65/38/573576538.db2.gz BJUHJBZTZQFXJE-SECBINFHSA-N 0 0 168.280 3.038 10 30 AGEERN CC1(C)CCC(CCC=O)CC1 107404341 573577977 /nfs/dbraw/zinc/57/79/77/573577977.db2.gz PPKXZWGMVBCUQW-UHFFFAOYSA-N 0 0 168.280 3.182 10 30 AGEERN CSc1cccc(Cl)c1CC#N 214921195 573578082 /nfs/dbraw/zinc/57/80/82/573578082.db2.gz CPOFZIVBDPWVBH-UHFFFAOYSA-N 0 0 197.690 3.128 10 30 AGEERN C=C1C=C(C)C(=O)C(C(C)(C)C)=C1 238445580 573578559 /nfs/dbraw/zinc/57/85/59/573578559.db2.gz QFKIREIGFQQWLN-UHFFFAOYSA-N 0 0 176.259 3.044 10 30 AGEERN Cc1sc(C2(C#N)CC2)cc1Cl 214921262 573578655 /nfs/dbraw/zinc/57/86/55/573578655.db2.gz LRCCTKAYVGCNNX-UHFFFAOYSA-N 0 0 197.690 3.265 10 30 AGEERN C=C(C[C@H](O)/C=C\C)c1ccccc1 308635801 573578987 /nfs/dbraw/zinc/57/89/87/573578987.db2.gz YNFLPTYKQXJBQE-RBWDJNPFSA-N 0 0 188.270 3.027 10 30 AGEERN CSc1cc(Cl)cc(CC#N)c1 214921120 573579026 /nfs/dbraw/zinc/57/90/26/573579026.db2.gz WIZDEJXWXHOWRW-UHFFFAOYSA-N 0 0 197.690 3.128 10 30 AGEERN C=C1CCCC(=O)[C@]2(C)CCC[C@@H]12 238441402 573579109 /nfs/dbraw/zinc/57/91/09/573579109.db2.gz SBIJGMRPMLKZIC-CMPLNLGQSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1cccc(C(C)(C)S)c1 224943176 573579267 /nfs/dbraw/zinc/57/92/67/573579267.db2.gz CJYWFORNAUUIQI-UHFFFAOYSA-N 0 0 166.289 3.160 10 30 AGEERN CC1=CCC[C@@H](C)[C@]12CC[C@@H](C=O)C2 238441570 573579898 /nfs/dbraw/zinc/57/98/98/573579898.db2.gz CIFNUYOTYVQKPV-UPJWGTAASA-N 0 0 192.302 3.348 10 30 AGEERN CC[Si](C)(CC)CCCC=O 238273409 573580238 /nfs/dbraw/zinc/58/02/38/573580238.db2.gz ZIBLKYAFAJXQTH-UHFFFAOYSA-N 0 0 172.344 3.084 10 30 AGEERN Cc1cc(Cl)c(C2(C#N)CC2)s1 214921333 573580296 /nfs/dbraw/zinc/58/02/96/573580296.db2.gz YUACAXZWHIFUFQ-UHFFFAOYSA-N 0 0 197.690 3.265 10 30 AGEERN C=C1C[C@H](O)[C@H](C)CC2=C(C)CC[C@@H]12 144413918 573580398 /nfs/dbraw/zinc/58/03/98/573580398.db2.gz VENYMZHPRVOPNQ-MDZLAQPJSA-N 0 0 192.302 3.060 10 30 AGEERN C=C(CC)C1CCCC1 144335387 573581562 /nfs/dbraw/zinc/58/15/62/573581562.db2.gz AFTVEXDJERNSBH-UHFFFAOYSA-N 0 0 124.227 3.143 10 30 AGEERN C[C@H]1CCCC[C@]2(C)CC(=O)C=C12 238440709 573581658 /nfs/dbraw/zinc/58/16/58/573581658.db2.gz VDBCGAOVHLTRCB-JOYOIKCWSA-N 0 0 178.275 3.102 10 30 AGEERN CC(=O)/C=C/c1ccc(C(F)F)cc1 124686924 573582606 /nfs/dbraw/zinc/58/26/06/573582606.db2.gz IMPFRFYGIWCZKP-NSCUHMNNSA-N 0 0 196.196 3.226 10 30 AGEERN CCCc1cc(C)c(CCCC=O)o1 238275152 573582644 /nfs/dbraw/zinc/58/26/44/573582644.db2.gz AULROZYFCPNKSW-UHFFFAOYSA-N 0 0 194.274 3.062 10 30 AGEERN Cc1cc2cc(F)sc2cc1C#N 307098217 573582829 /nfs/dbraw/zinc/58/28/29/573582829.db2.gz DVADBSACUMIWDA-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN C=CCCC1=CCC[C@@H](C)C(=O)C1 238442016 573583379 /nfs/dbraw/zinc/58/33/79/573583379.db2.gz LEIJLTDXCZPRBC-SNVBAGLBSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1cccc(CC(C)(C)S)c1 258797972 573584781 /nfs/dbraw/zinc/58/47/81/573584781.db2.gz MZVFALXJOJPONV-UHFFFAOYSA-N 0 0 180.316 3.246 10 30 AGEERN CCC(CC)CC=NNC(C)(C)C 308403919 573585422 /nfs/dbraw/zinc/58/54/22/573585422.db2.gz IPMYVQOJXJDNQN-UHFFFAOYSA-N 0 0 184.327 3.187 10 30 AGEERN C[C@@H]1CCC=C2CCC[C@@]21CC=O 238442593 573586979 /nfs/dbraw/zinc/58/69/79/573586979.db2.gz LCJGSBXUTBSZPV-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN C=C1CCC[C@@H](C)[C@@]12CCC(=O)C2 238443344 573588423 /nfs/dbraw/zinc/58/84/23/573588423.db2.gz ZGJAGOMYCINQCH-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN CCC[C@H](C)[C@H]1CC[C@@](C)(CC#N)O1 308641233 573588428 /nfs/dbraw/zinc/58/84/28/573588428.db2.gz DCQXFNXMCCROJM-TUAOUCFPSA-N 0 0 195.306 3.274 10 30 AGEERN C=C1CCC[C@@H](C)[C@@]12CCCC2=O 238443357 573588666 /nfs/dbraw/zinc/58/86/66/573588666.db2.gz WIKLQIKZPCKGIA-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN C=CC[C@@H](CC)OC(=O)CCCC 308404999 573589596 /nfs/dbraw/zinc/58/95/96/573589596.db2.gz JEYWBOWURNBULY-SNVBAGLBSA-N 0 0 184.279 3.075 10 30 AGEERN C=C1CCC[C@@H](C)[C@]12CCC(=O)C2 238443314 573589674 /nfs/dbraw/zinc/58/96/74/573589674.db2.gz ZGJAGOMYCINQCH-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN C=CCC[C@@H](C)OC(=O)CCCC 308404236 573589857 /nfs/dbraw/zinc/58/98/57/573589857.db2.gz IQGSQEUSOHZAAT-SNVBAGLBSA-N 0 0 184.279 3.075 10 30 AGEERN CCC[C@H](C)[C@@H]1CC[C@@](C)(CC#N)O1 308641232 573590995 /nfs/dbraw/zinc/59/09/95/573590995.db2.gz DCQXFNXMCCROJM-SRVKXCTJSA-N 0 0 195.306 3.274 10 30 AGEERN CCC[C@H](C)[C@H]1CC[C@](C)(CC#N)O1 308641230 573591124 /nfs/dbraw/zinc/59/11/24/573591124.db2.gz DCQXFNXMCCROJM-QJPTWQEYSA-N 0 0 195.306 3.274 10 30 AGEERN C=C1CCC[C@@H](C)[C@]12CCCC2=O 238443331 573591125 /nfs/dbraw/zinc/59/11/25/573591125.db2.gz WIKLQIKZPCKGIA-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN C=CC[C@H](CC)OC(=O)CCCC 308404998 573591543 /nfs/dbraw/zinc/59/15/43/573591543.db2.gz JEYWBOWURNBULY-JTQLQIEISA-N 0 0 184.279 3.075 10 30 AGEERN C[C@@H](CC#N)c1ccnc2ccccc12 259518353 573591588 /nfs/dbraw/zinc/59/15/88/573591588.db2.gz CWFKASKJZPIBOM-JTQLQIEISA-N 0 0 196.253 3.252 10 30 AGEERN C=C(C)C[C@H]1CCC(C)(C)CC1=O 717502192 573591611 /nfs/dbraw/zinc/59/16/11/573591611.db2.gz MVHPQLPVVGXEGQ-SNVBAGLBSA-N 0 0 180.291 3.348 10 30 AGEERN C=C(C)C[C@@H]1CCC(C)(C)CC1=O 717502190 573591877 /nfs/dbraw/zinc/59/18/77/573591877.db2.gz MVHPQLPVVGXEGQ-JTQLQIEISA-N 0 0 180.291 3.348 10 30 AGEERN C=CCC[C@H](O)C(=C)[C@H]1CCC[C@H]1C 308632868 573593632 /nfs/dbraw/zinc/59/36/32/573593632.db2.gz WOZZNBUQMKASSL-WXHSDQCUSA-N 0 0 194.318 3.306 10 30 AGEERN C=CCc1cc2c(cc1O)[C@@H](C)CC2 238455649 573593838 /nfs/dbraw/zinc/59/38/38/573593838.db2.gz XNDBYJGVVVRYNU-VIFPVBQESA-N 0 0 188.270 3.170 10 30 AGEERN C[C@H]1CCC[C@@]1(C=O)[Si](C)(C)C 238455026 573595804 /nfs/dbraw/zinc/59/58/04/573595804.db2.gz PDBWAOQITJSTTC-UWVGGRQHSA-N 0 0 184.355 3.084 10 30 AGEERN CCCCC/C=C\C[C@H](O)CCC#N 308632367 573596025 /nfs/dbraw/zinc/59/60/25/573596025.db2.gz VZYKIILPMFRKJY-DGMVEKRQSA-N 0 0 195.306 3.178 10 30 AGEERN C=CCc1cc2c(cc1O)CC[C@@H]2C 238455773 573596137 /nfs/dbraw/zinc/59/61/37/573596137.db2.gz BBSJTUWQOJBJNP-VIFPVBQESA-N 0 0 188.270 3.170 10 30 AGEERN C=CCc1c(O)ccc2c1[C@@H](C)CC2 238456047 573596621 /nfs/dbraw/zinc/59/66/21/573596621.db2.gz BXGRAVJZKNIJHE-VIFPVBQESA-N 0 0 188.270 3.170 10 30 AGEERN CC(C)(C)[C@H](C=O)c1ccccc1F 258070874 573597758 /nfs/dbraw/zinc/59/77/58/573597758.db2.gz LJPFTPOPAXVJSG-SNVBAGLBSA-N 0 0 194.249 3.154 10 30 AGEERN CCC(CC)(CC)CC#N 75527301 573598947 /nfs/dbraw/zinc/59/89/47/573598947.db2.gz FYIRWQXZXKBCCB-UHFFFAOYSA-N 0 0 139.242 3.116 10 30 AGEERN Cc1ccc2c3c([nH]c2c1)[C@@H](C#N)CC3 259526402 573599808 /nfs/dbraw/zinc/59/98/08/573599808.db2.gz 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178.275 3.102 10 30 AGEERN C=C1CC(=O)C2=C1CCCC[C@H]2C 238448421 573610928 /nfs/dbraw/zinc/61/09/28/573610928.db2.gz UIVYCCAXFHAWEG-MRVPVSSYSA-N 0 0 176.259 3.022 10 30 AGEERN N#C[C@H]1CCC2(CCCCC2)C1 258068756 573612276 /nfs/dbraw/zinc/61/22/76/573612276.db2.gz UFPFSCPOEXFTBS-JTQLQIEISA-N 0 0 163.264 3.261 10 30 AGEERN C[C@H]1CC(=O)C2=CCCCC[C@@]21C 238449948 573612470 /nfs/dbraw/zinc/61/24/70/573612470.db2.gz MKPAAPVBBILYAT-JOYOIKCWSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1ccc(SCS)c(C)c1 259128366 573612493 /nfs/dbraw/zinc/61/24/93/573612493.db2.gz CQXYQTXIOIQWSG-UHFFFAOYSA-N 0 0 184.329 3.283 10 30 AGEERN C[Si](C)(C)[C@H]1CCCC=C1CC=O 238449324 573612504 /nfs/dbraw/zinc/61/25/04/573612504.db2.gz ARXXAJKEWGCUQR-NSHDSACASA-N 0 0 196.366 3.394 10 30 AGEERN C[C@H]1CC(=O)C2=CCCCC[C@]21C 238449917 573612747 /nfs/dbraw/zinc/61/27/47/573612747.db2.gz MKPAAPVBBILYAT-CABZTGNLSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C2CCCC[C@H]2[C@@H](C)CC1=O 238449490 573612774 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CCC(C)(C)C=NOCCC1CC1 308407753 573617841 /nfs/dbraw/zinc/61/78/41/573617841.db2.gz MUHMECXUNRKVPZ-UHFFFAOYSA-N 0 0 183.295 3.225 10 30 AGEERN CC1=C2C(=O)[C@@H](C)CC[C@@]2(C)CC1 238450021 573618282 /nfs/dbraw/zinc/61/82/82/573618282.db2.gz MLYRZXIHWLDZAT-JOYOIKCWSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@]1(C=O)CC[C@@H]2CCCC[C@@H]2C1 238450262 573618645 /nfs/dbraw/zinc/61/86/45/573618645.db2.gz QKCCKSNPRVDATO-TUAOUCFPSA-N 0 0 180.291 3.182 10 30 AGEERN CC1=CC(=O)C[C@H](C)C12CCCC2 238450084 573618654 /nfs/dbraw/zinc/61/86/54/573618654.db2.gz KONAPJBHTUYNNM-JTQLQIEISA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@]1(C=O)C=C(c2ccccc2)CC1 238450134 573618685 /nfs/dbraw/zinc/61/86/85/573618685.db2.gz VXMXGYOVQPKHHX-ZDUSSCGKSA-N 0 0 186.254 3.069 10 30 AGEERN CC[C@@H](C#N)c1cc2ccccc2n1C 259530581 573618784 /nfs/dbraw/zinc/61/87/84/573618784.db2.gz FFHHONWHYYUPDV-JTQLQIEISA-N 0 0 198.269 3.195 10 30 AGEERN C=C1CCCC(C)(C)[C@H]1C[C@H](C)O 238450330 573619128 /nfs/dbraw/zinc/61/91/28/573619128.db2.gz 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573620666 /nfs/dbraw/zinc/62/06/66/573620666.db2.gz FXWBWGGKUONNCP-NEPJUHHUSA-N 0 0 193.290 3.028 10 30 AGEERN CC(C)[C@H](C#N)c1cccc(F)c1 75567528 573620693 /nfs/dbraw/zinc/62/06/93/573620693.db2.gz IALBCHURBIVREE-NSHDSACASA-N 0 0 177.222 3.089 10 30 AGEERN CC(C)=C[C@@H](C#N)c1ccccc1 75561450 573620769 /nfs/dbraw/zinc/62/07/69/573620769.db2.gz FQMGYLOEMBQFQC-LBPRGKRZSA-N 0 0 171.243 3.260 10 30 AGEERN Cc1ccc([C@H](C)C[C@H]2O[C@@H]2C)s1 238452251 573620988 /nfs/dbraw/zinc/62/09/88/573620988.db2.gz RIBUQGVVPINWNP-SZEHBUNVSA-N 0 0 196.315 3.337 10 30 AGEERN C=CC[C@H](C)C(C)=NO[C@H](C)CC 308408031 573620990 /nfs/dbraw/zinc/62/09/90/573620990.db2.gz KNWDEGAJUSPSGB-VHSXEESVSA-N 0 0 183.295 3.390 10 30 AGEERN Cc1ccc2c([C@H](C)C#N)cn(C)c2c1 259532213 573621121 /nfs/dbraw/zinc/62/11/21/573621121.db2.gz FJPPKYYHGXCQLD-SNVBAGLBSA-N 0 0 198.269 3.114 10 30 AGEERN Cc1ccsc1[C@H](C)C[C@H]1O[C@@H]1C 238452269 573621164 /nfs/dbraw/zinc/62/11/64/573621164.db2.gz KSECBLGKFKGJQX-OPRDCNLKSA-N 0 0 196.315 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573774059 /nfs/dbraw/zinc/77/40/59/573774059.db2.gz FBULWICYOWJTAN-QMMMGPOBSA-N 0 0 178.366 3.086 10 30 AGEERN Cc1ccc([C@@]2(C#N)C[C@H]2C)c(C)c1 258935784 573775902 /nfs/dbraw/zinc/77/59/02/573775902.db2.gz BMCFPZHNGSGKLI-DGCLKSJQSA-N 0 0 185.270 3.105 10 30 AGEERN CCCSC[C@@H](CC)CS 87097146 573775899 /nfs/dbraw/zinc/77/58/99/573775899.db2.gz TURQJMKEPVMUHM-QMMMGPOBSA-N 0 0 178.366 3.086 10 30 AGEERN CC(C)(C)SC/C=C/CS 87097104 573775999 /nfs/dbraw/zinc/77/59/99/573775999.db2.gz FHMDNJMSVCVYMB-SNAWJCMRSA-N 0 0 176.350 3.004 10 30 AGEERN C=CCc1nccc2sccc12 238099954 573776022 /nfs/dbraw/zinc/77/60/22/573776022.db2.gz SGWRJAVHKBQFPC-UHFFFAOYSA-N 0 0 175.256 3.025 10 30 AGEERN SC/C=C/CSC1CCCC1 87098639 573776030 /nfs/dbraw/zinc/77/60/30/573776030.db2.gz FDLZRJQIFFDEGL-ONEGZZNKSA-N 0 0 188.361 3.148 10 30 AGEERN CC[C@H](C)SC/C=C/CS 87097173 573776105 /nfs/dbraw/zinc/77/61/05/573776105.db2.gz WWXOHHMVGOUDIE-ZJELKQJVSA-N 0 0 176.350 3.004 10 30 AGEERN CC(C)(CS)CSC(C)(C)C 87097096 573776220 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/nfs/dbraw/zinc/79/66/57/573796657.db2.gz QWQZSATWQHVKDI-JTQLQIEISA-N 0 0 185.270 3.365 10 30 AGEERN C=C[C@H]1CCSc2ccccc2N1 238126211 573796766 /nfs/dbraw/zinc/79/67/66/573796766.db2.gz SYAKNCVTGWVUJW-VIFPVBQESA-N 0 0 191.299 3.149 10 30 AGEERN C=CCOC(=O)/C=C\CCCCCC 100165400 573796834 /nfs/dbraw/zinc/79/68/34/573796834.db2.gz RZXMCBFZDGBTPE-KTKRTIGZSA-N 0 0 196.290 3.242 10 30 AGEERN C=C(C)c1ccc(Cl)cc1C=O 143473784 573797354 /nfs/dbraw/zinc/79/73/54/573797354.db2.gz AFGMXZPYHAGYNL-UHFFFAOYSA-N 0 0 180.634 3.186 10 30 AGEERN Cc1c(C#N)ccc2sccc12 238520898 573797427 /nfs/dbraw/zinc/79/74/27/573797427.db2.gz YWWHDRORXGMFLG-UHFFFAOYSA-N 0 0 173.240 3.081 10 30 AGEERN C=C(C)C[C@]1(C)C=CC(=O)C(C)=C1 238105223 573797471 /nfs/dbraw/zinc/79/74/71/573797471.db2.gz OUAXPIOKKJUSOK-LBPRGKRZSA-N 0 0 176.259 3.044 10 30 AGEERN C=CC(=O)[C@@]1(C)CC[C@@H](C(=C)C)C1 238125629 573797802 /nfs/dbraw/zinc/79/78/02/573797802.db2.gz LEGRUCXBPSXDMQ-PWSUYJOCSA-N 0 0 178.275 3.124 10 30 AGEERN CCc1ccc([C@@H]2OC2(C)C)cc1 259191294 573797849 /nfs/dbraw/zinc/79/78/49/573797849.db2.gz HROOJXMHBUMLFK-NSHDSACASA-N 0 0 176.259 3.099 10 30 AGEERN Cc1cc2ccsc2cc1C#N 238514073 573800740 /nfs/dbraw/zinc/80/07/40/573800740.db2.gz AUOXEPSMPMXAKQ-UHFFFAOYSA-N 0 0 173.240 3.081 10 30 AGEERN CCCCC#C/C=C1\CCCC[C@H]1O 308443176 573801988 /nfs/dbraw/zinc/80/19/88/573801988.db2.gz ICGVYOUIGBSYHS-CNELAYHGSA-N 0 0 192.302 3.041 10 30 AGEERN CC[C@H](C#N)Cc1ccc(C)cc1 259193496 573802051 /nfs/dbraw/zinc/80/20/51/573802051.db2.gz FTKMGESMXSTNGM-NSHDSACASA-N 0 0 173.259 3.087 10 30 AGEERN C=C1CCCC(=O)[C@@]2(C)CCC[C@H]12 238514291 573801814 /nfs/dbraw/zinc/80/18/14/573801814.db2.gz SBIJGMRPMLKZIC-PWSUYJOCSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1cc(C2(C#N)CC2)ccc1Cl 238515260 573801879 /nfs/dbraw/zinc/80/18/79/573801879.db2.gz GCGWCLAFLGZZAJ-UHFFFAOYSA-N 0 0 191.661 3.204 10 30 AGEERN C=C1[C@H](CC(C)=O)C12CCCCC2 238127539 573801905 /nfs/dbraw/zinc/80/19/05/573801905.db2.gz NFCFVGYSYVDAMN-NSHDSACASA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@H](S)c1cc(Cl)ccc1F 259191830 573805419 /nfs/dbraw/zinc/80/54/19/573805419.db2.gz KIFPDSGMUXZGET-RXMQYKEDSA-N 0 0 190.670 3.470 10 30 AGEERN N#CCSc1coc2ccccc12 258957550 573805637 /nfs/dbraw/zinc/80/56/37/573805637.db2.gz BTGHJTWDXRDZTN-UHFFFAOYSA-N 0 0 189.239 3.048 10 30 AGEERN C=C[C@H]1CCC=C2CCC=C[C@H]21 238121002 573808669 /nfs/dbraw/zinc/80/86/69/573808669.db2.gz QVDGUCLVIZIEAZ-JQWIXIFHSA-N 0 0 160.260 3.475 10 30 AGEERN Cc1cc([C@H](C)CC=O)c(C)cc1F 258138642 573808695 /nfs/dbraw/zinc/80/86/95/573808695.db2.gz SFLVMJJWOQUBND-MRVPVSSYSA-N 0 0 194.249 3.135 10 30 AGEERN CC(C)(C)C(=O)c1ccc(N=[N+]=[N-])o1 238133574 573813652 /nfs/dbraw/zinc/81/36/52/573813652.db2.gz PTLGWQZCKJBEQC-UHFFFAOYSA-N 0 0 193.206 3.450 10 30 AGEERN Cc1ccc2ccsc2c1C#N 238530341 573808799 /nfs/dbraw/zinc/80/87/99/573808799.db2.gz ADVGQIZLZMEIHY-UHFFFAOYSA-N 0 0 173.240 3.081 10 30 AGEERN CCCc1ccccc1C(C)(C)C=O 257879414 573808933 /nfs/dbraw/zinc/80/89/33/573808933.db2.gz VGACUBLQACADKQ-UHFFFAOYSA-N 0 0 190.286 3.116 10 30 AGEERN C=C[C@H]1CCC[C@@]12CNc1ccccc12 238121518 573809233 /nfs/dbraw/zinc/80/92/33/573809233.db2.gz BBUFXJJRAASTIJ-SMDDNHRTSA-N 0 0 199.297 3.336 10 30 AGEERN C=C[C@@H]1C(=O)CCCCC[C@@H]1C=C 238121349 573811186 /nfs/dbraw/zinc/81/11/86/573811186.db2.gz XDEZWGHBKIHFPX-QWRGUYRKSA-N 0 0 178.275 3.124 10 30 AGEERN Cc1cc(C)c([C@@H]2C[C@H]2C#N)cc1C 259197276 573811041 /nfs/dbraw/zinc/81/10/41/573811041.db2.gz QAUYRICVDGNTEI-WCQYABFASA-N 0 0 185.270 3.239 10 30 AGEERN C[C@]1(c2ccc(Cl)s2)C[C@@H]1C#N 258960339 573811069 /nfs/dbraw/zinc/81/10/69/573811069.db2.gz GOTPUALJSMNCRB-MUWHJKNJSA-N 0 0 197.690 3.203 10 30 AGEERN CCC(CC)C1=CC(=O)CCC1 87174562 573811437 /nfs/dbraw/zinc/81/14/37/573811437.db2.gz OVJYILVDBFLARV-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)[C@@H]1CCC[C@@]12CCC(=O)C2 238123700 573812549 /nfs/dbraw/zinc/81/25/49/573812549.db2.gz NDXDKZDGYBSXHY-RYUDHWBXSA-N 0 0 178.275 3.102 10 30 AGEERN CC(C)=C1CCCC[C@H]1CC=O 238121181 573812662 /nfs/dbraw/zinc/81/26/62/573812662.db2.gz JFOTUEXZYRGEPQ-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN C[C@@H](S)c1ccc2c(c1)CCCO2 259198653 573813259 /nfs/dbraw/zinc/81/32/59/573813259.db2.gz KRODLCQPAVSGIK-MRVPVSSYSA-N 0 0 194.299 3.002 10 30 AGEERN CC1(C)C[C@]1(C#N)C1CCCC1 258941882 573813323 /nfs/dbraw/zinc/81/33/23/573813323.db2.gz COVBDGFGYJCHIP-NSHDSACASA-N 0 0 163.264 3.116 10 30 AGEERN CC(C)c1ccc(F)c(CCC=O)c1 258145387 573813423 /nfs/dbraw/zinc/81/34/23/573813423.db2.gz SWQWVNGRCGIPPH-UHFFFAOYSA-N 0 0 194.249 3.081 10 30 AGEERN C=C1CCC[C@@](C)(CC(C)=O)C1 238133513 573814566 /nfs/dbraw/zinc/81/45/66/573814566.db2.gz WYLSBOPRCSMRHP-LLVKDONJSA-N 0 0 166.264 3.102 10 30 AGEERN CC(C)[C@@H](C#N)Cc1cccs1 259201498 573818509 /nfs/dbraw/zinc/81/85/09/573818509.db2.gz GCCIFYMEKRHQLH-SECBINFHSA-N 0 0 179.288 3.086 10 30 AGEERN CC(C)=C=C[C@@]1(C=O)CC=CCC1 238132827 573814905 /nfs/dbraw/zinc/81/49/05/573814905.db2.gz KUXWTZKTJMODSP-GFCCVEGCSA-N 0 0 176.259 3.033 10 30 AGEERN C=CC(=O)[C@]1(C)CC[C@@H](C(=C)C)C1 238124289 573815227 /nfs/dbraw/zinc/81/52/27/573815227.db2.gz LEGRUCXBPSXDMQ-ZYHUDNBSSA-N 0 0 178.275 3.124 10 30 AGEERN CC(C)=C=C[C@]1(C=O)CC=CCC1 238132563 573815309 /nfs/dbraw/zinc/81/53/09/573815309.db2.gz KUXWTZKTJMODSP-LBPRGKRZSA-N 0 0 176.259 3.033 10 30 AGEERN CC1(C)C[C@@]1(C#N)C1CCCC1 258941879 573815339 /nfs/dbraw/zinc/81/53/39/573815339.db2.gz COVBDGFGYJCHIP-LLVKDONJSA-N 0 0 163.264 3.116 10 30 AGEERN CC(C)=C=C[C@@]1(C=O)C=CCCC1 238132857 573815412 /nfs/dbraw/zinc/81/54/12/573815412.db2.gz ORLUNEHEPITYHM-GFCCVEGCSA-N 0 0 176.259 3.033 10 30 AGEERN C=Cc1ccccc1C1(C#N)CCC1 238132114 573815557 /nfs/dbraw/zinc/81/55/57/573815557.db2.gz DAJQEPGMEZWVHC-UHFFFAOYSA-N 0 0 183.254 3.275 10 30 AGEERN CC(C)(F)[C@@H](CC=O)C1CCCC1 257881061 573815620 /nfs/dbraw/zinc/81/56/20/573815620.db2.gz LXVNOIAHOBPWTN-JTQLQIEISA-N 0 0 186.270 3.130 10 30 AGEERN CC(C)(F)[C@H](CC=O)C1CCCC1 257881065 573815664 /nfs/dbraw/zinc/81/56/64/573815664.db2.gz LXVNOIAHOBPWTN-SNVBAGLBSA-N 0 0 186.270 3.130 10 30 AGEERN C=C(C)[C@@](C)(C(C)=O)C(C)(C)C 238132790 573815756 /nfs/dbraw/zinc/81/57/56/573815756.db2.gz GIEJBSINOYYGEQ-NSHDSACASA-N 0 0 168.280 3.204 10 30 AGEERN Oc1cccc2sc(CS)cc12 258140015 573816362 /nfs/dbraw/zinc/81/63/62/573816362.db2.gz VRPMNMMXQWPGED-UHFFFAOYSA-N 0 0 196.296 3.037 10 30 AGEERN Cc1ccc([C@]2(C#N)CC2(C)C)cc1C 258962652 573816383 /nfs/dbraw/zinc/81/63/83/573816383.db2.gz GYQYXRLNYFYAGQ-CQSZACIVSA-N 0 0 199.297 3.495 10 30 AGEERN Cc1ccc(O)c(C#CC(C)(C)C)c1 238522326 573816486 /nfs/dbraw/zinc/81/64/86/573816486.db2.gz NMJCRWHAHWUFBN-UHFFFAOYSA-N 0 0 188.270 3.098 10 30 AGEERN Cc1ccc([C@@]2(C#N)CC2(C)C)cc1C 258962650 573816547 /nfs/dbraw/zinc/81/65/47/573816547.db2.gz GYQYXRLNYFYAGQ-AWEZNQCLSA-N 0 0 199.297 3.495 10 30 AGEERN Cc1cccc2oc(CS)cc12 257881258 573816660 /nfs/dbraw/zinc/81/66/60/573816660.db2.gz KEMHPYUNVRTROC-UHFFFAOYSA-N 0 0 178.256 3.171 10 30 AGEERN C=C(C)C(C)(C)C(=O)C=C(C)C 238133947 573816675 /nfs/dbraw/zinc/81/66/75/573816675.db2.gz HDZDZCJKSYJLER-UHFFFAOYSA-N 0 0 166.264 3.124 10 30 AGEERN CC(C)=C=C[C@]1(C=O)C=CCCC1 238132603 573816682 /nfs/dbraw/zinc/81/66/82/573816682.db2.gz ORLUNEHEPITYHM-LBPRGKRZSA-N 0 0 176.259 3.033 10 30 AGEERN C=C(C=C(C)C)[C@@H](O)c1ccccc1 238133564 573816817 /nfs/dbraw/zinc/81/68/17/573816817.db2.gz PWYFBAGTUBLQQN-CYBMUJFWSA-N 0 0 188.270 3.242 10 30 AGEERN Cc1ccc2c(N=[N+]=[N-])ccnc2c1 238522618 573817206 /nfs/dbraw/zinc/81/72/06/573817206.db2.gz MZELXBWYPFKMDH-UHFFFAOYSA-N 0 0 184.202 3.485 10 30 AGEERN CC(C)=CC(=O)C1=C(C)CCCC1 238134035 573817273 /nfs/dbraw/zinc/81/72/73/573817273.db2.gz TVLGNUVYCMUUJE-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN N#CC/C=C\c1c[nH]c2ccccc12 308446939 573818002 /nfs/dbraw/zinc/81/80/02/573818002.db2.gz JPQWCOPCZYNWKP-HYXAFXHYSA-N 0 0 182.226 3.095 10 30 AGEERN Cc1cc(F)ccc1SCS 259200267 573817547 /nfs/dbraw/zinc/81/75/47/573817547.db2.gz KNUIYKFTPIFHNJ-UHFFFAOYSA-N 0 0 188.292 3.114 10 30 AGEERN CCc1ccc(C[C@@H](C#N)CC)cc1 259201530 573817749 /nfs/dbraw/zinc/81/77/49/573817749.db2.gz GCLRWEVDRKPPIY-LBPRGKRZSA-N 0 0 187.286 3.341 10 30 AGEERN CCc1ccc(C[C@H](C#N)CC)cc1 259201528 573817891 /nfs/dbraw/zinc/81/78/91/573817891.db2.gz GCLRWEVDRKPPIY-GFCCVEGCSA-N 0 0 187.286 3.341 10 30 AGEERN CC(=O)/C1=C/CCCCCCC1 238135471 573818012 /nfs/dbraw/zinc/81/80/12/573818012.db2.gz DLKNXYMPWSOHKH-DHZHZOJOSA-N 0 0 166.264 3.246 10 30 AGEERN CC(C)[C@H](C#N)Cc1cccs1 259201500 573818034 /nfs/dbraw/zinc/81/80/34/573818034.db2.gz GCCIFYMEKRHQLH-VIFPVBQESA-N 0 0 179.288 3.086 10 30 AGEERN CC(C)(C)C1=C[C@]1(C=O)C(C)(C)C 238138743 573818658 /nfs/dbraw/zinc/81/86/58/573818658.db2.gz ZXUNGTHKUVSAPR-GFCCVEGCSA-N 0 0 180.291 3.204 10 30 AGEERN CC(C)CCC#Cc1ccccc1O 238135075 573818715 /nfs/dbraw/zinc/81/87/15/573818715.db2.gz AEEUOLQFRIGKAX-UHFFFAOYSA-N 0 0 188.270 3.180 10 30 AGEERN Cc1cccc(Cl)c1C1(C#N)CC1 238523980 573818753 /nfs/dbraw/zinc/81/87/53/573818753.db2.gz AWHPDXCUNMSDFG-UHFFFAOYSA-N 0 0 191.661 3.204 10 30 AGEERN Cc1cccc2ccc([C@H](C)C=O)cc12 257883398 573819700 /nfs/dbraw/zinc/81/97/00/573819700.db2.gz SHLVGYVGETVOJU-LLVKDONJSA-N 0 0 198.265 3.451 10 30 AGEERN C=Cc1cccc(C2(C#N)CCC2)c1 238136899 573819781 /nfs/dbraw/zinc/81/97/81/573819781.db2.gz QPIBFOSVTWVDDS-UHFFFAOYSA-N 0 0 183.254 3.275 10 30 AGEERN CC(C)=CC(=O)[C@H]1CCCC=C1C 238137098 573819823 /nfs/dbraw/zinc/81/98/23/573819823.db2.gz PIKAGVQMIWIQMS-NSHDSACASA-N 0 0 178.275 3.268 10 30 AGEERN CC#C[C@H](O)CC/C=C\CCCCC 308447479 573819849 /nfs/dbraw/zinc/81/98/49/573819849.db2.gz NYIUIFWZBJLLPT-YXVBKTCISA-N 0 0 194.318 3.287 10 30 AGEERN CSc1cccc([C@@H](C)CC=O)c1 258145436 573819982 /nfs/dbraw/zinc/81/99/82/573819982.db2.gz SXNVGXDUYYNGKT-VIFPVBQESA-N 0 0 194.299 3.101 10 30 AGEERN Cc1c(F)cc2sccc2c1C#N 306934897 573820167 /nfs/dbraw/zinc/82/01/67/573820167.db2.gz DINJXAUHWHBNTI-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN CC(=O)c1cc(N=[N+]=[N-])ccc1Cl 238136566 573820562 /nfs/dbraw/zinc/82/05/62/573820562.db2.gz JADGUUBXNAHDIK-UHFFFAOYSA-N 0 0 195.609 3.484 10 30 AGEERN CCCC[C@H](C#N)Nc1ccccc1 41053213 573821515 /nfs/dbraw/zinc/82/15/15/573821515.db2.gz KIRNTUNYUJOKAT-GFCCVEGCSA-N 0 0 188.274 3.181 10 30 AGEERN CC(C)=CC(=O)[C@@H]1CCCC=C1C 238136648 573821784 /nfs/dbraw/zinc/82/17/84/573821784.db2.gz PIKAGVQMIWIQMS-LLVKDONJSA-N 0 0 178.275 3.268 10 30 AGEERN CSc1cccc([C@H](C)CC=O)c1 258145433 573821839 /nfs/dbraw/zinc/82/18/39/573821839.db2.gz SXNVGXDUYYNGKT-SECBINFHSA-N 0 0 194.299 3.101 10 30 AGEERN Cc1cccc(Cl)c1C(C)(C)C#N 238523849 573821918 /nfs/dbraw/zinc/82/19/18/573821918.db2.gz BSFMHFOIWOIMEU-UHFFFAOYSA-N 0 0 193.677 3.450 10 30 AGEERN Cc1cc(C#N)c(F)c2ccsc12 306937201 573824032 /nfs/dbraw/zinc/82/40/32/573824032.db2.gz KSQPAJLBACXCPV-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN CC(C)(C)[C@H]1CCCC[C@H]1C=O 84324953 573823910 /nfs/dbraw/zinc/82/39/10/573823910.db2.gz RAFRJGWPJHPOOX-UWVGGRQHSA-N 0 0 168.280 3.038 10 30 AGEERN CCC[C@@H]1CCC[C@H](C=O)CC1 84324985 573824054 /nfs/dbraw/zinc/82/40/54/573824054.db2.gz GYVYXRSOKSQDFQ-MNOVXSKESA-N 0 0 168.280 3.182 10 30 AGEERN CC(C)[C@H]1CCC[C@@H](C=O)CC1 84324905 573827734 /nfs/dbraw/zinc/82/77/34/573827734.db2.gz UAHPSUJSOZCMJK-MNOVXSKESA-N 0 0 168.280 3.038 10 30 AGEERN CC(C)[C@@H]1CCC[C@H](C=O)CC1 84324899 573827825 /nfs/dbraw/zinc/82/78/25/573827825.db2.gz UAHPSUJSOZCMJK-WDEREUQCSA-N 0 0 168.280 3.038 10 30 AGEERN CC(C)[C@H]1CCC[C@H](C=O)CC1 84324901 573827864 /nfs/dbraw/zinc/82/78/64/573827864.db2.gz UAHPSUJSOZCMJK-QWRGUYRKSA-N 0 0 168.280 3.038 10 30 AGEERN C[Si](C)(C)C[C@H]1C=CC[C@H](C=O)C1 238526810 573828037 /nfs/dbraw/zinc/82/80/37/573828037.db2.gz UMLBXNJQEFWYHC-QWRGUYRKSA-N 0 0 196.366 3.106 10 30 AGEERN CC1(C)C[C@@]1(C#N)c1cccc(F)c1 258964582 573828403 /nfs/dbraw/zinc/82/84/03/573828403.db2.gz HFHMXYRWNJDGKT-GFCCVEGCSA-N 0 0 189.233 3.017 10 30 AGEERN C[Si](C)(C)C[C@@H]1C=CC[C@@H](C=O)C1 238527670 573829296 /nfs/dbraw/zinc/82/92/96/573829296.db2.gz UMLBXNJQEFWYHC-GHMZBOCLSA-N 0 0 196.366 3.106 10 30 AGEERN C[C@@H](CC#N)C(=O)C1CCCCCC1 84328409 573829310 /nfs/dbraw/zinc/82/93/10/573829310.db2.gz XFGBBSXLQRMECC-JTQLQIEISA-N 0 0 193.290 3.076 10 30 AGEERN Cc1ccsc1C1(C#N)CCC1 259206040 573833256 /nfs/dbraw/zinc/83/32/56/573833256.db2.gz LGRODQDRNQSOJI-UHFFFAOYSA-N 0 0 177.272 3.002 10 30 AGEERN CCCCCC[C@H](C)O[C@@H](C)C#N 43522599 573833261 /nfs/dbraw/zinc/83/32/61/573833261.db2.gz QLUNJUUMHDQQDQ-QWRGUYRKSA-N 0 0 183.295 3.274 10 30 AGEERN N#CC[C@H]1CCc2cc(Cl)ccc21 238532905 573832934 /nfs/dbraw/zinc/83/29/34/573832934.db2.gz FNMPYZUXJPXUCV-MRVPVSSYSA-N 0 0 191.661 3.283 10 30 AGEERN CCCCCC[C@H](C)O[C@H](C)C#N 43522605 573833412 /nfs/dbraw/zinc/83/34/12/573833412.db2.gz QLUNJUUMHDQQDQ-WDEREUQCSA-N 0 0 183.295 3.274 10 30 AGEERN C=C=C(c1ccccc1)C(C)(C)C=O 238155548 573833675 /nfs/dbraw/zinc/83/36/75/573833675.db2.gz CTVRWSTUIWZVSR-UHFFFAOYSA-N 0 0 186.254 3.080 10 30 AGEERN C=C[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C=O 238155341 573833922 /nfs/dbraw/zinc/83/39/22/573833922.db2.gz 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/nfs/dbraw/zinc/83/67/64/573836764.db2.gz YYVJNYSQRYFFKX-GFCCVEGCSA-N 0 0 195.306 3.133 10 30 AGEERN C=CCOCc1cc(C)c(C)c(C)c1 308451584 573836908 /nfs/dbraw/zinc/83/69/08/573836908.db2.gz FXUNSVCKUIHNFH-UHFFFAOYSA-N 0 0 190.286 3.314 10 30 AGEERN CC[C@@H](C#N)n1ccc2cc(C)ccc21 308766018 573837064 /nfs/dbraw/zinc/83/70/64/573837064.db2.gz JJLHVWROCADWMQ-LBPRGKRZSA-N 0 0 198.269 3.424 10 30 AGEERN CCc1cccc2ccn([C@H](C)C#N)c12 308766046 573838194 /nfs/dbraw/zinc/83/81/94/573838194.db2.gz QNQVSMWBAKHGIZ-SNVBAGLBSA-N 0 0 198.269 3.288 10 30 AGEERN CC/C=C\C(=O)c1cc(F)cc(F)c1 308451469 573838263 /nfs/dbraw/zinc/83/82/63/573838263.db2.gz SZAYWJTWQWEUQY-ARJAWSKDSA-N 0 0 196.196 3.114 10 30 AGEERN C=C1C=C(C)CC(C)(C)[C@@H]1C(C)=O 238159111 573839313 /nfs/dbraw/zinc/83/93/13/573839313.db2.gz IVGUGWPGEBXKOP-NSHDSACASA-N 0 0 178.275 3.124 10 30 AGEERN N#Cc1cc(Cl)cc2sccc12 238533785 573839628 /nfs/dbraw/zinc/83/96/28/573839628.db2.gz DPHOHEZNJYLCQR-UHFFFAOYSA-N 0 0 193.658 3.426 10 30 AGEERN C=C(C)c1ccc(C(C)=O)cc1C 238157476 573839656 /nfs/dbraw/zinc/83/96/56/573839656.db2.gz OWSSYBLDCZISKA-UHFFFAOYSA-N 0 0 174.243 3.231 10 30 AGEERN CC#CCC[C@@H](O)C(C)(C)C(C)(C)C 308757957 573839740 /nfs/dbraw/zinc/83/97/40/573839740.db2.gz WZIPJBRTAQQCEA-LLVKDONJSA-N 0 0 196.334 3.223 10 30 AGEERN Cc1ccc([C@@]2(C)C[C@H]2C#N)c(C)c1C 258968294 573840828 /nfs/dbraw/zinc/84/08/28/573840828.db2.gz HSLGYIASZNTAQI-JSGCOSHPSA-N 0 0 199.297 3.413 10 30 AGEERN CC(C)(C=O)C=C=Cc1ccccc1 238156270 573840897 /nfs/dbraw/zinc/84/08/97/573840897.db2.gz LHUKEFSMSHUWFU-UHFFFAOYSA-N 0 0 186.254 3.080 10 30 AGEERN C=C(C)c1cc(O)c(C(=C)C)cc1O 238157310 573841308 /nfs/dbraw/zinc/84/13/08/573841308.db2.gz NMLAWUDNHYOMFA-UHFFFAOYSA-N 0 0 190.242 3.164 10 30 AGEERN Cc1cc(C#N)c2[nH]cc(Cl)c2c1 238534365 573841316 /nfs/dbraw/zinc/84/13/16/573841316.db2.gz CRPDBXSHLKXLAS-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN N#Cc1cc(Cl)cc2ccsc12 238534038 573841486 /nfs/dbraw/zinc/84/14/86/573841486.db2.gz 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573842928 /nfs/dbraw/zinc/84/29/28/573842928.db2.gz HSLGYIASZNTAQI-TZMCWYRMSA-N 0 0 199.297 3.413 10 30 AGEERN CCCCCN(C(C)C)[C@@H](C#N)CC 43556751 573843570 /nfs/dbraw/zinc/84/35/70/573843570.db2.gz JBGFRCAEGAWLKV-GFCCVEGCSA-N 0 0 196.338 3.189 10 30 AGEERN CC(C)Oc1ccccc1[C@@H](C)C#N 238160577 573845521 /nfs/dbraw/zinc/84/55/21/573845521.db2.gz OLATWQJFNUWRGG-JTQLQIEISA-N 0 0 189.258 3.101 10 30 AGEERN C[C@H](CC=O)c1cccc(C(F)F)c1 258160607 573844809 /nfs/dbraw/zinc/84/48/09/573844809.db2.gz UZKVPZVXIWRCOE-MRVPVSSYSA-N 0 0 198.212 3.317 10 30 AGEERN C=C(C)c1ccc2occc2c1 238161272 573844941 /nfs/dbraw/zinc/84/49/41/573844941.db2.gz GTJLTNLBTAIDPL-UHFFFAOYSA-N 0 0 158.200 3.466 10 30 AGEERN N#Cc1c(Cl)ccc2ccsc12 238537063 573844987 /nfs/dbraw/zinc/84/49/87/573844987.db2.gz VOBZBCNKVNZBPH-UHFFFAOYSA-N 0 0 193.658 3.426 10 30 AGEERN CCCCCCC/C=C(/F)CO 215444560 573845031 /nfs/dbraw/zinc/84/50/31/573845031.db2.gz ZOPPKFVLGBBKJT-CSKARUKUSA-N 0 0 174.259 3.193 10 30 AGEERN C=C(C)c1cc2ccccc2cc1N 238160827 573845172 /nfs/dbraw/zinc/84/51/72/573845172.db2.gz GPXMESDCUPWHRZ-UHFFFAOYSA-N 0 0 183.254 3.455 10 30 AGEERN C=C(C)[C@H]([NH2+]C)c1ccc(CC)s1 131348192 573845256 /nfs/dbraw/zinc/84/52/56/573845256.db2.gz CUNKHKGBRWWQTC-NSHDSACASA-N 0 0 195.331 3.147 10 30 AGEERN [N-]=[N+]=Nc1ccnn1C1CCCCC1 238536672 573845311 /nfs/dbraw/zinc/84/53/11/573845311.db2.gz YFEOODRSZYCBHL-UHFFFAOYSA-N 0 0 191.238 3.330 10 30 AGEERN N#CCc1cc(Cl)cc(C2CC2)c1 238536469 573845390 /nfs/dbraw/zinc/84/53/90/573845390.db2.gz APGZYTFHAHTDFO-UHFFFAOYSA-N 0 0 191.661 3.283 10 30 AGEERN C=C(C)c1ccc2ccoc2c1 238161218 573845418 /nfs/dbraw/zinc/84/54/18/573845418.db2.gz HHEVOKXQMATDSK-UHFFFAOYSA-N 0 0 158.200 3.466 10 30 AGEERN N#CCc1cc(Cl)cc2ccoc12 238536443 573845593 /nfs/dbraw/zinc/84/55/93/573845593.db2.gz PKLQHMUOLCDTGI-UHFFFAOYSA-N 0 0 191.617 3.152 10 30 AGEERN C=C(C)[C@H]([NH2+]CC)c1ccc(CC)o1 131352765 573845632 /nfs/dbraw/zinc/84/56/32/573845632.db2.gz JQVDCWZLBRLGDK-LBPRGKRZSA-N 0 0 193.290 3.069 10 30 AGEERN [N-]=[N+]=Nc1cc(-c2ccccc2)on1 238537492 573848065 /nfs/dbraw/zinc/84/80/65/573848065.db2.gz PRUZZLKXCKJZOS-UHFFFAOYSA-N 0 0 186.174 3.283 10 30 AGEERN C[C@@H](CC=O)c1cccc(C(F)F)c1 258160609 573848102 /nfs/dbraw/zinc/84/81/02/573848102.db2.gz UZKVPZVXIWRCOE-QMMMGPOBSA-N 0 0 198.212 3.317 10 30 AGEERN [N-]=[N+]=Nc1cc2ccccc2o1 238537550 573848303 /nfs/dbraw/zinc/84/83/03/573848303.db2.gz DQUXSBOXMWBYCW-UHFFFAOYSA-N 0 0 159.148 3.375 10 30 AGEERN CC(C)(C)[C@@H]1CC=C[C@H](CC=O)C1 238151420 573848396 /nfs/dbraw/zinc/84/83/96/573848396.db2.gz ZTWPMMIKWDQXEV-GHMZBOCLSA-N 0 0 180.291 3.204 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)c1cc(C)cs1 715027017 573848709 /nfs/dbraw/zinc/84/87/09/573848709.db2.gz ARHVMFHPDMIVIV-MWLCHTKSSA-N 0 0 196.315 3.302 10 30 AGEERN CC(C)(C)[C@@H]1CCC=C[C@H]1CC=O 238152380 573848714 /nfs/dbraw/zinc/84/87/14/573848714.db2.gz OGXUEYHBZKCGHF-WDEREUQCSA-N 0 0 180.291 3.204 10 30 AGEERN CC(C)(C)[C@@H]1CC=C[C@@H](CC=O)C1 238151187 573848878 /nfs/dbraw/zinc/84/88/78/573848878.db2.gz ZTWPMMIKWDQXEV-WDEREUQCSA-N 0 0 180.291 3.204 10 30 AGEERN C=CCc1c(C)c(C)c(O)c(C)c1C 238541545 573849801 /nfs/dbraw/zinc/84/98/01/573849801.db2.gz YLKWRDFYNHPNSK-UHFFFAOYSA-N 0 0 190.286 3.354 10 30 AGEERN CC(C)(C)[C@@H]1CCC=C[C@@H]1CC=O 238152288 573850158 /nfs/dbraw/zinc/85/01/58/573850158.db2.gz OGXUEYHBZKCGHF-GHMZBOCLSA-N 0 0 180.291 3.204 10 30 AGEERN C=C1/C(=C\Cl)C=C[C@H]2C=C[C@@H]12 238539553 573850250 /nfs/dbraw/zinc/85/02/50/573850250.db2.gz HFFARUWEISZBPV-ABUIULPASA-N 0 0 164.635 3.037 10 30 AGEERN C=C(C)[C@@H]1CC=C(c2c[nH]cn2)CC1 238151333 573850369 /nfs/dbraw/zinc/85/03/69/573850369.db2.gz AQRPOSHKTNLSRK-SNVBAGLBSA-N 0 0 188.274 3.169 10 30 AGEERN N#Cc1cc(Cl)c2c(c1)CCCC2 258163023 573852525 /nfs/dbraw/zinc/85/25/25/573852525.db2.gz VDTMAXBHPXMUBG-UHFFFAOYSA-N 0 0 191.661 3.090 10 30 AGEERN C=CCc1ccccc1O/C=C/C 78219328 573851378 /nfs/dbraw/zinc/85/13/78/573851378.db2.gz YVCPMRJMXUXGTN-ONNFQVAWSA-N 0 0 174.243 3.328 10 30 AGEERN Cc1c(N=[N+]=[N-])ncc2ccccc12 238530718 573851945 /nfs/dbraw/zinc/85/19/45/573851945.db2.gz ISZVUMAWLBNPED-UHFFFAOYSA-N 0 0 184.202 3.485 10 30 AGEERN CC(C)[C@@H](C#N)c1ccc(F)cc1F 84356775 573852066 /nfs/dbraw/zinc/85/20/66/573852066.db2.gz IKDMIPMKMDALQS-SNVBAGLBSA-N 0 0 195.212 3.228 10 30 AGEERN CC(C)=C[C@@](C)(C=O)c1ccccc1 238166984 573852563 /nfs/dbraw/zinc/85/25/63/573852563.db2.gz VJOYCCKZOMHMQS-ZDUSSCGKSA-N 0 0 188.270 3.109 10 30 AGEERN C=CCc1ccccc1O/C=C\C 78219327 573854469 /nfs/dbraw/zinc/85/44/69/573854469.db2.gz YVCPMRJMXUXGTN-WMZJFQQLSA-N 0 0 174.243 3.328 10 30 AGEERN C=CC[C@H](C)[C@@H](O)C(C)(C)C1CCC1 715027382 573853550 /nfs/dbraw/zinc/85/35/50/573853550.db2.gz CBPNYHHFVCBQRI-CMPLNLGQSA-N 0 0 196.334 3.386 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)C(C)(C)C1CCC1 715027388 573853626 /nfs/dbraw/zinc/85/36/26/573853626.db2.gz CBPNYHHFVCBQRI-ZYHUDNBSSA-N 0 0 196.334 3.386 10 30 AGEERN C=CC[C@@H](C)[C@H](O)C(C)(C)C1CCC1 715027385 573853640 /nfs/dbraw/zinc/85/36/40/573853640.db2.gz CBPNYHHFVCBQRI-PWSUYJOCSA-N 0 0 196.334 3.386 10 30 AGEERN C=CC(C)(C)Nc1ccc(F)cc1 238166113 573853937 /nfs/dbraw/zinc/85/39/37/573853937.db2.gz MVPDGBPAXMRKLD-UHFFFAOYSA-N 0 0 179.238 3.202 10 30 AGEERN C[C@@H](F)[C@H](C#N)C1CCCCC1 258436935 573854011 /nfs/dbraw/zinc/85/40/11/573854011.db2.gz DOJOGILKXPZQGK-SCZZXKLOSA-N 0 0 169.243 3.064 10 30 AGEERN C[C@@H](F)[C@@H](C#N)C1CCCCC1 258436932 573854314 /nfs/dbraw/zinc/85/43/14/573854314.db2.gz DOJOGILKXPZQGK-PSASIEDQSA-N 0 0 169.243 3.064 10 30 AGEERN C=CCc1c(O)c(C)c(C)c(F)c1F 238542191 573856061 /nfs/dbraw/zinc/85/60/61/573856061.db2.gz KBLCSCDZNWQCPK-UHFFFAOYSA-N 0 0 198.212 3.016 10 30 AGEERN CC/C=C\C(=O)c1cc(F)ccc1F 308455095 573855257 /nfs/dbraw/zinc/85/52/57/573855257.db2.gz WFBMHIYLTOMFSG-ARJAWSKDSA-N 0 0 196.196 3.114 10 30 AGEERN CCCNN=C(C)CCC(C)(C)C 308453848 573855614 /nfs/dbraw/zinc/85/56/14/573855614.db2.gz FIKQDOJMDASDMX-UHFFFAOYSA-N 0 0 184.327 3.188 10 30 AGEERN C=C1C[C@H](C(C)(C)C)CC[C@H]1C=O 238154480 573856222 /nfs/dbraw/zinc/85/62/22/573856222.db2.gz PQQZWPSPUKFGTO-WDEREUQCSA-N 0 0 180.291 3.204 10 30 AGEERN CC(C)c1ccccc1C1(C#N)CC1 238166564 573855770 /nfs/dbraw/zinc/85/57/70/573855770.db2.gz NRHANDQZPVQOPT-UHFFFAOYSA-N 0 0 185.270 3.365 10 30 AGEERN CC(C)(C#CCl)Nc1ccccc1 238166471 573855789 /nfs/dbraw/zinc/85/57/89/573855789.db2.gz SWCPFERGYKANGV-UHFFFAOYSA-N 0 0 193.677 3.077 10 30 AGEERN C=CCc1cc(Cl)c(C)c(C)c1O 238542094 573855800 /nfs/dbraw/zinc/85/58/00/573855800.db2.gz GMHFEQZDUXCTKU-UHFFFAOYSA-N 0 0 196.677 3.391 10 30 AGEERN CC[C@@H](C#N)n1ccc2c(C)cccc21 308768098 573855827 /nfs/dbraw/zinc/85/58/27/573855827.db2.gz FAKAZSCDNXJUCH-NSHDSACASA-N 0 0 198.269 3.424 10 30 AGEERN C[C@@H](F)c1ccccc1[C@H](C)CC=O 258158022 573855843 /nfs/dbraw/zinc/85/58/43/573855843.db2.gz UUMMADVPCZSQAX-NXEZZACHSA-N 0 0 194.249 3.410 10 30 AGEERN C=CC(C)(C)[C@@H](O)C1=CCCCC1 238153408 573856132 /nfs/dbraw/zinc/85/61/32/573856132.db2.gz OXRAYWTYPQCHRE-NSHDSACASA-N 0 0 180.291 3.060 10 30 AGEERN Cc1ccc2scc(C)c2c1C#N 238541754 573856162 /nfs/dbraw/zinc/85/61/62/573856162.db2.gz ZIDOYWLDAVKOEH-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN C=CC#CC(C)(C)Nc1ccccc1 238166422 573856997 /nfs/dbraw/zinc/85/69/97/573856997.db2.gz SFGPPWNDOZHXSA-UHFFFAOYSA-N 0 0 185.270 3.067 10 30 AGEERN CCc1ccccc1/C=C(\C)C(C)=O 308456578 573859381 /nfs/dbraw/zinc/85/93/81/573859381.db2.gz XFGBZNHXWQJTOT-MDZDMXLPSA-N 0 0 188.270 3.241 10 30 AGEERN C[C@H](F)c1ccccc1[C@@H](C)CC=O 258158024 573859389 /nfs/dbraw/zinc/85/93/89/573859389.db2.gz UUMMADVPCZSQAX-UWVGGRQHSA-N 0 0 194.249 3.410 10 30 AGEERN COCCCCC1(C#N)CCCCC1 131372531 573859904 /nfs/dbraw/zinc/85/99/04/573859904.db2.gz SCZUXDPDEXHLKX-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN COCCCC[C@@]1(C#N)CC[C@@H](C)C1 131379051 573859976 /nfs/dbraw/zinc/85/99/76/573859976.db2.gz BAOTVJNSPNGXMK-VXGBXAGGSA-N 0 0 195.306 3.133 10 30 AGEERN Cn1cc(N=[N+]=[N-])c2ccccc21 238546558 573860279 /nfs/dbraw/zinc/86/02/79/573860279.db2.gz GGWZOOKAOACBQA-UHFFFAOYSA-N 0 0 172.191 3.120 10 30 AGEERN Cc1cccc(C2(C#N)CC2)c1Cl 238546295 573860313 /nfs/dbraw/zinc/86/03/13/573860313.db2.gz GECCFVKZVDGFRV-UHFFFAOYSA-N 0 0 191.661 3.204 10 30 AGEERN COCCCC[C@]1(C#N)CC[C@H](C)C1 131379697 573860434 /nfs/dbraw/zinc/86/04/34/573860434.db2.gz BAOTVJNSPNGXMK-RYUDHWBXSA-N 0 0 195.306 3.133 10 30 AGEERN CC(C)=C[C@H]1CCC(C)=CC(=O)C1 238170197 573862560 /nfs/dbraw/zinc/86/25/60/573862560.db2.gz JSSRFPPKEUXIRY-LLVKDONJSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1cccc(C2(C#N)CCC2)c1C 238546402 573863055 /nfs/dbraw/zinc/86/30/55/573863055.db2.gz VPFVMDHHKVLLCP-UHFFFAOYSA-N 0 0 185.270 3.249 10 30 AGEERN C=CC[C@@H](C)[C@](C)(O)CC(C)(C)C 715030722 573863353 /nfs/dbraw/zinc/86/33/53/573863353.db2.gz XZXDGLKKYSPKPT-ZYHUDNBSSA-N 0 0 184.323 3.386 10 30 AGEERN C=C[C@H]([C@H](O)C(C)C)[C@@H](C)C(C)(C)C 308457271 573863250 /nfs/dbraw/zinc/86/32/50/573863250.db2.gz XRRBJQXAJIJPME-GRYCIOLGSA-N 0 0 198.350 3.488 10 30 AGEERN CC(C)=CC(=O)c1cscc1C 87287917 573863275 /nfs/dbraw/zinc/86/32/75/573863275.db2.gz GDSNZQHMEVMPCG-UHFFFAOYSA-N 0 0 180.272 3.205 10 30 AGEERN O=C[C@H]1CC[C@H]1c1ccccc1Cl 257890788 573863557 /nfs/dbraw/zinc/86/35/57/573863557.db2.gz XBMVWZPHMTYQNS-RKDXNWHRSA-N 0 0 194.661 3.033 10 30 AGEERN Cc1ccc2cc([C@@]3(C)CO3)ccc2c1 215093527 573863636 /nfs/dbraw/zinc/86/36/36/573863636.db2.gz VJROXZRYGHIQKU-CQSZACIVSA-N 0 0 198.265 3.394 10 30 AGEERN C/C=C\Cn1ccc2ccc(C#N)cc21 308772627 573863869 /nfs/dbraw/zinc/86/38/69/573863869.db2.gz CZHHPGCXPQPCDO-IHWYPQMZSA-N 0 0 196.253 3.089 10 30 AGEERN C=CC[C@H](C)[C@H](O)C(C)(CC)CC 715031359 573863934 /nfs/dbraw/zinc/86/39/34/573863934.db2.gz VAABPDAXAAMLMP-QWRGUYRKSA-N 0 0 184.323 3.386 10 30 AGEERN CC(C)=C[C@](C)(C=O)c1ccccc1 238172146 573868483 /nfs/dbraw/zinc/86/84/83/573868483.db2.gz VJOYCCKZOMHMQS-CYBMUJFWSA-N 0 0 188.270 3.109 10 30 AGEERN C/C=C/C(=O)c1cccc(Cl)c1 101471876 573870821 /nfs/dbraw/zinc/87/08/21/573870821.db2.gz WHSBQSKSPPUGIL-DUXPYHPUSA-N 0 0 180.634 3.099 10 30 AGEERN Cc1cc(F)c2c(c1)[C@H](CC#N)CC2 238540257 573867764 /nfs/dbraw/zinc/86/77/64/573867764.db2.gz RVCXTQIXECLTRL-VIFPVBQESA-N 0 0 189.233 3.078 10 30 AGEERN CCCCC#C/C=C\[C@@H](O)C(C)(C)C 308459419 573867781 /nfs/dbraw/zinc/86/77/81/573867781.db2.gz ZEVRBIXXHVLTMT-NLYDNYMLSA-N 0 0 194.318 3.143 10 30 AGEERN C=C(C)c1cnc2[nH]c(C)c(C)c2c1 238161485 573867999 /nfs/dbraw/zinc/86/79/99/573867999.db2.gz LHIFXTVHYYSJCO-UHFFFAOYSA-N 0 0 186.258 3.213 10 30 AGEERN Cc1ccc2sc(C#N)c(C)c2c1 238540534 573868011 /nfs/dbraw/zinc/86/80/11/573868011.db2.gz ITYGJOSLMNUQSW-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN C#CCNc1c(C)cccc1C(C)C 238162355 573868672 /nfs/dbraw/zinc/86/86/72/573868672.db2.gz YTTWUMAITBIVIP-UHFFFAOYSA-N 0 0 187.286 3.164 10 30 AGEERN CC(=O)/C(C)=C\c1c[nH]c2ccccc12 308773638 573868849 /nfs/dbraw/zinc/86/88/49/573868849.db2.gz WWGIABDALNCAKN-CLFYSBASSA-N 0 0 199.253 3.160 10 30 AGEERN CC(C)(C#N)CC1CCSCC1 238163169 573869072 /nfs/dbraw/zinc/86/90/72/573869072.db2.gz DBZLOIVREBHTLN-UHFFFAOYSA-N 0 0 183.320 3.069 10 30 AGEERN CCOc1cccc([C@H](C#N)CC)c1 308459573 573869484 /nfs/dbraw/zinc/86/94/84/573869484.db2.gz CWYUIFFSFKNXNH-JTQLQIEISA-N 0 0 189.258 3.102 10 30 AGEERN C=CC[C@H]1C=Cc2cccc(C)c2N1 238550073 573869972 /nfs/dbraw/zinc/86/99/72/573869972.db2.gz NSOHFOJPHZLPKO-LBPRGKRZSA-N 0 0 185.270 3.378 10 30 AGEERN CCC(F)(F)c1cccc(CC#N)c1 259576719 573870359 /nfs/dbraw/zinc/87/03/59/573870359.db2.gz UBGGTEYLFVFBBD-UHFFFAOYSA-N 0 0 195.212 3.254 10 30 AGEERN Cc1cc2occc2cc1CCC#N 259576939 573870366 /nfs/dbraw/zinc/87/03/66/573870366.db2.gz YKYFHCGLSQHCQW-UHFFFAOYSA-N 0 0 185.226 3.197 10 30 AGEERN C=CC[C@@H](C)[C@H](O)C1(C)CCCC1 715038406 573871000 /nfs/dbraw/zinc/87/10/00/573871000.db2.gz VSZFWDNJWGEESP-MNOVXSKESA-N 0 0 182.307 3.140 10 30 AGEERN C=CCC1=C(C)[C@H](C(C)=O)CCC1 238162850 573870501 /nfs/dbraw/zinc/87/05/01/573870501.db2.gz FJHSEIMTBDNACL-GFCCVEGCSA-N 0 0 178.275 3.268 10 30 AGEERN C=C(Cl)C[C@]1(C=O)C[C@H]2CC[C@@H]1C2 238541115 573870669 /nfs/dbraw/zinc/87/06/69/573870669.db2.gz FAAWSLYHTVIVLT-HBNTYKKESA-N 0 0 198.693 3.134 10 30 AGEERN CC(C)(CC=O)c1cccc(Cl)c1 238164973 573871888 /nfs/dbraw/zinc/87/18/88/573871888.db2.gz YGYAHIYIRQHIRD-UHFFFAOYSA-N 0 0 196.677 3.207 10 30 AGEERN C/C=C\C(=O)c1ccc(Cl)c(C)c1 101471693 573873190 /nfs/dbraw/zinc/87/31/90/573873190.db2.gz LVYDMBOMNXRGMJ-ARJAWSKDSA-N 0 0 194.661 3.407 10 30 AGEERN CCC#CCCCCCC 101468040 573873313 /nfs/dbraw/zinc/87/33/13/573873313.db2.gz UUNAIYSNFXQDDY-UHFFFAOYSA-N 0 0 137.246 3.184 10 30 AGEERN C=C(Cl)CNc1ccc(N=O)cc1 238540897 573873379 /nfs/dbraw/zinc/87/33/79/573873379.db2.gz GFKSUOGRKCLOHM-UHFFFAOYSA-N 0 0 196.637 3.249 10 30 AGEERN C=CC[C@@H](C)Nc1cscc1C 715037039 573873764 /nfs/dbraw/zinc/87/37/64/573873764.db2.gz BQMJTEYNVACTQF-SECBINFHSA-N 0 0 181.304 3.433 10 30 AGEERN CC(C)(C=O)CC=C1CCCCC1 238164608 573873683 /nfs/dbraw/zinc/87/36/83/573873683.db2.gz AILWJNPFIQRACP-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN Cc1ccc(C(C)(C)C#N)cc1Cl 238552416 573876472 /nfs/dbraw/zinc/87/64/72/573876472.db2.gz JNGGOSYERKEPDX-UHFFFAOYSA-N 0 0 193.677 3.450 10 30 AGEERN C=CC[C@H](C)[C@H](O)C1(C)CCCC1 715038411 573876516 /nfs/dbraw/zinc/87/65/16/573876516.db2.gz VSZFWDNJWGEESP-QWRGUYRKSA-N 0 0 182.307 3.140 10 30 AGEERN Cc1ccc(C(C)(C)C#N)c(Cl)c1 238552231 573876683 /nfs/dbraw/zinc/87/66/83/573876683.db2.gz QDVHYXMOKYNXNM-UHFFFAOYSA-N 0 0 193.677 3.450 10 30 AGEERN Cc1ccc([C@]2(C#N)C[C@H]2C)c(C)c1C 258981177 573876744 /nfs/dbraw/zinc/87/67/44/573876744.db2.gz JRJLOTDTQCPHIK-YGRLFVJLSA-N 0 0 199.297 3.413 10 30 AGEERN Cc1ccc([C@@]2(C#N)C[C@H]2C)c(C)c1C 258981172 573876861 /nfs/dbraw/zinc/87/68/61/573876861.db2.gz JRJLOTDTQCPHIK-QMTHXVAHSA-N 0 0 199.297 3.413 10 30 AGEERN CC1(C(=O)C2=CCCC2)CCCC1 87315833 573879152 /nfs/dbraw/zinc/87/91/52/573879152.db2.gz GEHJZPGVDBDSBM-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN C=CC[C@H](C)[C@H](O)c1sccc1C 715042657 573878781 /nfs/dbraw/zinc/87/87/81/573878781.db2.gz DUFUAQSRJMVCJE-WPRPVWTQSA-N 0 0 196.315 3.302 10 30 AGEERN Cc1ccc([C@]2(C#N)C[C@@H]2C)c(C)c1C 258981166 573881687 /nfs/dbraw/zinc/88/16/87/573881687.db2.gz JRJLOTDTQCPHIK-HZMBPMFUSA-N 0 0 199.297 3.413 10 30 AGEERN C=CC(=C)C1=CC(=O)CC(C)(C)C1 238177842 573881306 /nfs/dbraw/zinc/88/13/06/573881306.db2.gz NILBXWMZYPQCCG-UHFFFAOYSA-N 0 0 176.259 3.044 10 30 AGEERN Cc1ccsc1NCC(C)(C)C#N 258981770 573881448 /nfs/dbraw/zinc/88/14/48/573881448.db2.gz WJSLCPSPOZDDRK-UHFFFAOYSA-N 0 0 194.303 3.018 10 30 AGEERN CC(C)CC1(C(=O)CC#N)CCCC1 87316758 573881504 /nfs/dbraw/zinc/88/15/04/573881504.db2.gz RQMHBZSPMLMFPE-UHFFFAOYSA-N 0 0 193.290 3.076 10 30 AGEERN N#C[C@H]1CCOC2(CCCCCC2)C1 259624693 573881551 /nfs/dbraw/zinc/88/15/51/573881551.db2.gz HOQYRJZLRVSRQZ-NSHDSACASA-N 0 0 193.290 3.030 10 30 AGEERN CC(C)[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C=O 238178384 573881575 /nfs/dbraw/zinc/88/15/75/573881575.db2.gz IUSSKIUJRFZOHQ-ZDEQEGDKSA-N 0 0 192.302 3.060 10 30 AGEERN C=C(c1ccccc1)[C@@H](O)C(C)(C)C 238178393 573882514 /nfs/dbraw/zinc/88/25/14/573882514.db2.gz BRZOFAGFVUXUJQ-GFCCVEGCSA-N 0 0 190.286 3.107 10 30 AGEERN Cc1cc(Cl)c([C@@H](C)C#N)cc1F 258983883 573882529 /nfs/dbraw/zinc/88/25/29/573882529.db2.gz AEECPDSPZZYTJR-ZETCQYMHSA-N 0 0 197.640 3.415 10 30 AGEERN C=CC[C@H](C)C1(O)CCCCCC1 715039194 573882597 /nfs/dbraw/zinc/88/25/97/573882597.db2.gz XBPRSZVMHRZPLM-NSHDSACASA-N 0 0 182.307 3.284 10 30 AGEERN CCC#C[C@@H]1CCC[C@H](C)C1 238178035 573882730 /nfs/dbraw/zinc/88/27/30/573882730.db2.gz WSCZLAXDLSBNPF-WDEREUQCSA-N 0 0 150.265 3.226 10 30 AGEERN CCC#C[C@@H]1CCC[C@@H](C)C1 238177990 573882737 /nfs/dbraw/zinc/88/27/37/573882737.db2.gz WSCZLAXDLSBNPF-GHMZBOCLSA-N 0 0 150.265 3.226 10 30 AGEERN CCC#Cc1ccc(CC)cc1 238179123 573884748 /nfs/dbraw/zinc/88/47/48/573884748.db2.gz BZBVXTZKAQHCGR-UHFFFAOYSA-N 0 0 158.244 3.011 10 30 AGEERN Cc1csc2c(F)cc(C#N)cc12 307122688 573885196 /nfs/dbraw/zinc/88/51/96/573885196.db2.gz MHCQAESSULDIDE-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN CC(C)=Nc1ccc(Cl)cc1N 238179444 573884877 /nfs/dbraw/zinc/88/48/77/573884877.db2.gz WWDMFVLECZUDNJ-UHFFFAOYSA-N 0 0 182.654 3.035 10 30 AGEERN O=CC1(C2CC3(CCC3)C2)CCCC1 717570005 573884899 /nfs/dbraw/zinc/88/48/99/573884899.db2.gz JCTQYEWXPHRTEK-UHFFFAOYSA-N 0 0 192.302 3.326 10 30 AGEERN CC(C)[C@@H]1CCC2=C(CCC2=O)C1 238179395 573884997 /nfs/dbraw/zinc/88/49/97/573884997.db2.gz QREFMBXGJLKCQP-SECBINFHSA-N 0 0 178.275 3.102 10 30 AGEERN COc1ccc(C(C)(C)S)cc1C 259218894 573885033 /nfs/dbraw/zinc/88/50/33/573885033.db2.gz LPCIXIFRHWHSOO-UHFFFAOYSA-N 0 0 196.315 3.169 10 30 AGEERN Cc1csc2c(CC#N)cccc12 238554260 573886662 /nfs/dbraw/zinc/88/66/62/573886662.db2.gz WVVLPJFOEJZWRI-UHFFFAOYSA-N 0 0 187.267 3.276 10 30 AGEERN Cc1cc(C)c([C@@]2(C#N)C[C@H]2C)c(C)c1 258984611 573886718 /nfs/dbraw/zinc/88/67/18/573886718.db2.gz KDZFDGBHWLDRJT-TZMCWYRMSA-N 0 0 199.297 3.413 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)c1ccccc1C 715044852 573886748 /nfs/dbraw/zinc/88/67/48/573886748.db2.gz BJCXWZYMXZRSJK-DGCLKSJQSA-N 0 0 190.286 3.241 10 30 AGEERN C=CC[C@H](C)[C@@H](O)[C@@H](C)C(C)(C)C 715044238 573886770 /nfs/dbraw/zinc/88/67/70/573886770.db2.gz VBOQHAPVBPQVJY-HBNTYKKESA-N 0 0 184.323 3.242 10 30 AGEERN C#Cc1ccc2scc(C)c2c1 238555227 573886850 /nfs/dbraw/zinc/88/68/50/573886850.db2.gz YSGPRGPDWPAKLE-UHFFFAOYSA-N 0 0 172.252 3.191 10 30 AGEERN C#Cc1ccc(NC(CC)CC)cc1 238180134 573886879 /nfs/dbraw/zinc/88/68/79/573886879.db2.gz BPDWAWDBDSIBFN-UHFFFAOYSA-N 0 0 187.286 3.268 10 30 AGEERN Cc1nc(C)c([C@H](C#N)C(C)C)s1 259220699 573886899 /nfs/dbraw/zinc/88/68/99/573886899.db2.gz IQWBOKPMWBXYGY-SECBINFHSA-N 0 0 194.303 3.023 10 30 AGEERN CCO/C=N/c1cccc(Cl)c1 101922756 573886918 /nfs/dbraw/zinc/88/69/18/573886918.db2.gz DSTIFCKXIXHOAI-YRNVUSSQSA-N 0 0 183.638 3.036 10 30 AGEERN C=CC[C@H](C)[C@H](O)[C@@H](C)C(C)(C)C 715044235 573887230 /nfs/dbraw/zinc/88/72/30/573887230.db2.gz VBOQHAPVBPQVJY-AXFHLTTASA-N 0 0 184.323 3.242 10 30 AGEERN Cc1cc(Cl)c([C@H](C)C#N)cc1F 258983880 573887339 /nfs/dbraw/zinc/88/73/39/573887339.db2.gz AEECPDSPZZYTJR-SSDOTTSWSA-N 0 0 197.640 3.415 10 30 AGEERN C=CC[C@H](C)[C@H](O)[C@H](C)C(C)(C)C 715044236 573888205 /nfs/dbraw/zinc/88/82/05/573888205.db2.gz VBOQHAPVBPQVJY-DCAQKATOSA-N 0 0 184.323 3.242 10 30 AGEERN C=CC[C@H](C)[C@H](O)c1ccccc1C 715044851 573887774 /nfs/dbraw/zinc/88/77/74/573887774.db2.gz BJCXWZYMXZRSJK-AAEUAGOBSA-N 0 0 190.286 3.241 10 30 AGEERN CC(C)=Nc1cc(Cl)ccc1O 238179363 573888301 /nfs/dbraw/zinc/88/83/01/573888301.db2.gz KGWHFOGYFFKCSK-UHFFFAOYSA-N 0 0 183.638 3.158 10 30 AGEERN C=CC[C@H](C)[C@H](O)c1csc(C)c1 715043432 573888379 /nfs/dbraw/zinc/88/83/79/573888379.db2.gz MWWZADDMARTGLX-KWQFWETISA-N 0 0 196.315 3.302 10 30 AGEERN N#Cc1c(F)sc2cccc(F)c12 307123701 573888411 /nfs/dbraw/zinc/88/84/11/573888411.db2.gz PHSKYHJODNXGGZ-UHFFFAOYSA-N 0 0 195.193 3.051 10 30 AGEERN C=CC[C@@H](C)[C@H](O)c1ccccc1C 715044854 573888412 /nfs/dbraw/zinc/88/84/12/573888412.db2.gz BJCXWZYMXZRSJK-YPMHNXCESA-N 0 0 190.286 3.241 10 30 AGEERN C=CC[C@@H](C)[C@]1(O)C[C@@H](C)C[C@@H](C)C1 715046315 573888416 /nfs/dbraw/zinc/88/84/16/573888416.db2.gz LDKRAQQAUOULOB-YVECIDJPSA-N 0 0 196.334 3.386 10 30 AGEERN C=CC[C@H](C)[C@@H](O)c1csc(C)c1 715043429 573888657 /nfs/dbraw/zinc/88/86/57/573888657.db2.gz MWWZADDMARTGLX-GZMMTYOYSA-N 0 0 196.315 3.302 10 30 AGEERN C=CC[C@]1(C(C)=O)CCCC=C1C 238184453 573893962 /nfs/dbraw/zinc/89/39/62/573893962.db2.gz COYJZJBMMUKXDS-LBPRGKRZSA-N 0 0 178.275 3.268 10 30 AGEERN C=CC[C@H](C)[C@]1(O)C[C@@H](C)CC[C@@H]1C 715048345 573892334 /nfs/dbraw/zinc/89/23/34/573892334.db2.gz XHDSJWXPOBFVIB-ZDEQEGDKSA-N 0 0 196.334 3.386 10 30 AGEERN CC1CCC2(CC1)[C@@H](C)CC[C@@H]2C=O 238181050 573892047 /nfs/dbraw/zinc/89/20/47/573892047.db2.gz RBKZLCYFNXSYIK-CMOBGSAGSA-N 0 0 194.318 3.428 10 30 AGEERN CCSc1ccccc1[C@@H](C)C=O 257894914 573892192 /nfs/dbraw/zinc/89/21/92/573892192.db2.gz XUVUNZYEGMZHIW-VIFPVBQESA-N 0 0 194.299 3.101 10 30 AGEERN CC1=C[C@@]2(C)CCCC[C@@H]2CC1=O 238180748 573894036 /nfs/dbraw/zinc/89/40/36/573894036.db2.gz MJYBKTHTHRSJJZ-ZYHUDNBSSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1cc(F)c([C@H](C)CC=O)cc1C 258173767 573894320 /nfs/dbraw/zinc/89/43/20/573894320.db2.gz WBMDDNGTSBENII-MRVPVSSYSA-N 0 0 194.249 3.135 10 30 AGEERN C/C=C/C(=O)c1ccc(C)c(C)c1 76600392 573894684 /nfs/dbraw/zinc/89/46/84/573894684.db2.gz PFJSQZJKQHFOIS-SNAWJCMRSA-N 0 0 174.243 3.062 10 30 AGEERN CCc1cc(Cl)cc(CCC=O)c1 258173875 573894786 /nfs/dbraw/zinc/89/47/86/573894786.db2.gz WCZGAHVVTPAZJA-UHFFFAOYSA-N 0 0 196.677 3.034 10 30 AGEERN CCC(=O)C(C)=C1CCCCC1 238190669 573899790 /nfs/dbraw/zinc/89/97/90/573899790.db2.gz UTWRVMKJHCERKV-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN C=C[C@H](O)C[C@]1(C)C=CCC(C)(C)C1 238192205 573903435 /nfs/dbraw/zinc/90/34/35/573903435.db2.gz YSNHYXDBVDGRLI-AAEUAGOBSA-N 0 0 194.318 3.306 10 30 AGEERN C=C[C@@H](O)C[C@@]1(C)C=CCC(C)(C)C1 238192768 573903569 /nfs/dbraw/zinc/90/35/69/573903569.db2.gz YSNHYXDBVDGRLI-DGCLKSJQSA-N 0 0 194.318 3.306 10 30 AGEERN C=C1C(C)=C(C)C(=C)C1(C)C(C)=O 238192482 573903747 /nfs/dbraw/zinc/90/37/47/573903747.db2.gz CHTLCYBCXBTPGJ-UHFFFAOYSA-N 0 0 176.259 3.044 10 30 AGEERN CCC(=O)C1=C(Cl)CCCC1 238191815 573905063 /nfs/dbraw/zinc/90/50/63/573905063.db2.gz DBAVTUOREDZICT-UHFFFAOYSA-N 0 0 172.655 3.032 10 30 AGEERN C#CCCCSCc1ccccc1 161025495 573905481 /nfs/dbraw/zinc/90/54/81/573905481.db2.gz BFCOFDMEVMHGPH-UHFFFAOYSA-N 0 0 190.311 3.333 10 30 AGEERN C=CC[C@H](C)[C@H](O)C1(CC)CCC1 715054766 573905672 /nfs/dbraw/zinc/90/56/72/573905672.db2.gz RWDVACFDFOZVNV-QWRGUYRKSA-N 0 0 182.307 3.140 10 30 AGEERN Cc1ccc(C)c([C@@]2(C#N)CC2(C)C)c1 258998715 573905715 /nfs/dbraw/zinc/90/57/15/573905715.db2.gz MKXFPMLAVYEAQB-AWEZNQCLSA-N 0 0 199.297 3.495 10 30 AGEERN CCSc1cccc([C@@H](C)C=O)c1 257896873 573907756 /nfs/dbraw/zinc/90/77/56/573907756.db2.gz YAYAZBUSLZFXJE-VIFPVBQESA-N 0 0 194.299 3.101 10 30 AGEERN C[C@@H]1C[C@@]1(C#N)c1coc2ccccc12 259001523 573907845 /nfs/dbraw/zinc/90/78/45/573907845.db2.gz MWHQMPUCOJUFQC-RNCFNFMXSA-N 0 0 197.237 3.234 10 30 AGEERN CC(C)Cc1ccc([C@H](F)C=O)cc1 257897017 573908131 /nfs/dbraw/zinc/90/81/31/573908131.db2.gz YDSKXDJPISVMNQ-GFCCVEGCSA-N 0 0 194.249 3.095 10 30 AGEERN C=CCC(=O)c1ccc(Cl)cc1C 235796904 573909333 /nfs/dbraw/zinc/90/93/33/573909333.db2.gz PAXHKZGDROVRHX-UHFFFAOYSA-N 0 0 194.661 3.407 10 30 AGEERN Cc1ccc(C#N)c2cc(F)sc12 306792345 573909616 /nfs/dbraw/zinc/90/96/16/573909616.db2.gz AGQNZPZSJBVEDH-UHFFFAOYSA-N 0 0 191.230 3.221 10 30 AGEERN C[C@H]1C[C@@]1(C#N)c1coc2ccccc12 259001527 573909709 /nfs/dbraw/zinc/90/97/09/573909709.db2.gz MWHQMPUCOJUFQC-ZANVPECISA-N 0 0 197.237 3.234 10 30 AGEERN C[C@@H]1C[C@]1(C#N)c1coc2ccccc12 259001521 573909780 /nfs/dbraw/zinc/90/97/80/573909780.db2.gz MWHQMPUCOJUFQC-NOZJJQNGSA-N 0 0 197.237 3.234 10 30 AGEERN C=C(CC)COc1ccc(F)cc1F 308462400 573911647 /nfs/dbraw/zinc/91/16/47/573911647.db2.gz GBXDXAOASPRMOL-UHFFFAOYSA-N 0 0 198.212 3.310 10 30 AGEERN C=CC[C@H](C)[C@@H](O)C(C(C)C)C(C)C 715058264 573911733 /nfs/dbraw/zinc/91/17/33/573911733.db2.gz NSLNKJKYWXPPIF-WCQYABFASA-N 0 0 198.350 3.488 10 30 AGEERN CC(=O)C(SC(C)C)=C(C)C 238183025 573911796 /nfs/dbraw/zinc/91/17/96/573911796.db2.gz QCKRZWKHSPNMCG-UHFFFAOYSA-N 0 0 172.293 3.011 10 30 AGEERN CC(C)(C)[C@H]1CC=C[C@@H](CC=O)C1 238182679 573911800 /nfs/dbraw/zinc/91/18/00/573911800.db2.gz ZTWPMMIKWDQXEV-QWRGUYRKSA-N 0 0 180.291 3.204 10 30 AGEERN C=CC[C@@H](C)[C@@H](O)C(C(C)C)C(C)C 715058263 573912066 /nfs/dbraw/zinc/91/20/66/573912066.db2.gz NSLNKJKYWXPPIF-DGCLKSJQSA-N 0 0 198.350 3.488 10 30 AGEERN N#C[C@@H]1C[C@H]1c1ccc(F)c(Cl)c1 259004673 573912169 /nfs/dbraw/zinc/91/21/69/573912169.db2.gz BQWTZVOZBSNBQA-YUMQZZPRSA-N 0 0 195.624 3.106 10 30 AGEERN CCSCCC[C@](C)(C#N)CC 131644562 573912205 /nfs/dbraw/zinc/91/22/05/573912205.db2.gz LIIGQZFNSZRPKK-SNVBAGLBSA-N 0 0 185.336 3.460 10 30 AGEERN C=C(CC)Nc1ccccc1 238183238 573912251 /nfs/dbraw/zinc/91/22/51/573912251.db2.gz XCJOBSJHHTXPDO-UHFFFAOYSA-N 0 0 147.221 3.022 10 30 AGEERN CCSCC[C@@](C)(C#N)CC 131645607 573915734 /nfs/dbraw/zinc/91/57/34/573915734.db2.gz UJBAMRWHZVVCDX-VIFPVBQESA-N 0 0 171.309 3.069 10 30 AGEERN CC[C@@](C)(C#N)CCCSC 131645411 573915765 /nfs/dbraw/zinc/91/57/65/573915765.db2.gz MSHAXYBNPPRBIW-SECBINFHSA-N 0 0 171.309 3.069 10 30 AGEERN CC[C@@H](C#N)Cc1cccc(C)c1 259581349 573916403 /nfs/dbraw/zinc/91/64/03/573916403.db2.gz ZFMFWIYHPBADNM-LLVKDONJSA-N 0 0 173.259 3.087 10 30 AGEERN CC1=C[C@]2(C)CCCC[C@H]2CC1=O 238185365 573916326 /nfs/dbraw/zinc/91/63/26/573916326.db2.gz MJYBKTHTHRSJJZ-JQWIXIFHSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C[C@]2(C)CCCCC2=CC1=O 238185308 573917385 /nfs/dbraw/zinc/91/73/85/573917385.db2.gz MHRHREOYRBKJOF-LBPRGKRZSA-N 0 0 176.259 3.022 10 30 AGEERN C[C@@H](F)c1ccc([C@H](C)CC=O)cc1 258181733 573917395 /nfs/dbraw/zinc/91/73/95/573917395.db2.gz WPHYFJKMBZTDSU-NXEZZACHSA-N 0 0 194.249 3.410 10 30 AGEERN CC[C@H](C#N)Cc1cccc(C)c1 259581353 573917786 /nfs/dbraw/zinc/91/77/86/573917786.db2.gz ZFMFWIYHPBADNM-NSHDSACASA-N 0 0 173.259 3.087 10 30 AGEERN CCSCC[C@]1(C#N)CC[C@H](C)C1 131671557 573917799 /nfs/dbraw/zinc/91/77/99/573917799.db2.gz XJFBNMXXJUAMOY-WDEREUQCSA-N 0 0 197.347 3.460 10 30 AGEERN SCc1csc(C2CCCC2)n1 259237078 573918065 /nfs/dbraw/zinc/91/80/65/573918065.db2.gz JNFBWVHILWRPMA-UHFFFAOYSA-N 0 0 199.344 3.231 10 30 AGEERN Cc1ccc([C@@H]2C[C@@]2(C)C#N)cc1C 259009578 573919535 /nfs/dbraw/zinc/91/95/35/573919535.db2.gz NYXGJIZKJJVASC-STQMWFEESA-N 0 0 185.270 3.321 10 30 AGEERN CC[C@@H]1CC[C@](C#N)(CCSC)C1 131673250 573919964 /nfs/dbraw/zinc/91/99/64/573919964.db2.gz KQGNMJONDGGXTH-MNOVXSKESA-N 0 0 197.347 3.460 10 30 AGEERN C=CC[C@@H](O)c1c(C)cc(C)cc1F 235803642 573921253 /nfs/dbraw/zinc/92/12/53/573921253.db2.gz IVLYHCJJFCUSRU-LLVKDONJSA-N 0 0 194.249 3.052 10 30 AGEERN CCSCC[C@@]1(C#N)CC[C@@H](C)C1 131672197 573921481 /nfs/dbraw/zinc/92/14/81/573921481.db2.gz XJFBNMXXJUAMOY-MNOVXSKESA-N 0 0 197.347 3.460 10 30 AGEERN CCSCC[C@]1(C#N)CC[C@@H](C)C1 131671989 573921561 /nfs/dbraw/zinc/92/15/61/573921561.db2.gz XJFBNMXXJUAMOY-GHMZBOCLSA-N 0 0 197.347 3.460 10 30 AGEERN Cc1ccc(C#N)c2c(C)csc12 306805444 573921758 /nfs/dbraw/zinc/92/17/58/573921758.db2.gz AIRQYQSSHYXPIF-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN CC(C)=CC(=O)CCCC(C)C 205534951 573923016 /nfs/dbraw/zinc/92/30/16/573923016.db2.gz YPMXMCVPVDOGTL-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN C[C@@H](F)[C@@H](CC#N)C1CCCCC1 257901370 573923362 /nfs/dbraw/zinc/92/33/62/573923362.db2.gz OWXNVPSUAYCTGU-MWLCHTKSSA-N 0 0 183.270 3.455 10 30 AGEERN CC[C@H]1CC[C@@](C#N)(CCSC)C1 131673842 573923156 /nfs/dbraw/zinc/92/31/56/573923156.db2.gz KQGNMJONDGGXTH-WDEREUQCSA-N 0 0 197.347 3.460 10 30 AGEERN CC1(C)CC(F)(F)C[C@@](C)(C#N)C1 238188542 573923239 /nfs/dbraw/zinc/92/32/39/573923239.db2.gz LCYLOSARTLCVDQ-VIFPVBQESA-N 0 0 187.233 3.362 10 30 AGEERN CC(C)c1ccc2c(c1)CC[C@H]2C=O 257900450 573923282 /nfs/dbraw/zinc/92/32/82/573923282.db2.gz YRNJFTPHMRLETE-LBPRGKRZSA-N 0 0 188.270 3.039 10 30 AGEERN C/C(=C/c1ccccc1)C[C@H](C)C=O 215469954 573923351 /nfs/dbraw/zinc/92/33/51/573923351.db2.gz QZZADZGOIHGEKN-MMRAYRKESA-N 0 0 188.270 3.315 10 30 AGEERN C[C@H]1C[C@]1(C#N)c1ccc(Cl)s1 259010536 573925928 /nfs/dbraw/zinc/92/59/28/573925928.db2.gz ODAUTWGBMDXPPL-IMTBSYHQSA-N 0 0 197.690 3.203 10 30 AGEERN CC1(C)CC(F)(F)C[C@](C)(C#N)C1 238188570 573924337 /nfs/dbraw/zinc/92/43/37/573924337.db2.gz LCYLOSARTLCVDQ-SECBINFHSA-N 0 0 187.233 3.362 10 30 AGEERN CCCc1cccc([C@@](C)(F)C=O)c1 257900600 573924621 /nfs/dbraw/zinc/92/46/21/573924621.db2.gz YTGNLVOPAYOBGB-LBPRGKRZSA-N 0 0 194.249 3.023 10 30 AGEERN C[C@]1(C#N)C[C@H]1c1ccc(Cl)s1 259011861 573924996 /nfs/dbraw/zinc/92/49/96/573924996.db2.gz OGDNKENHUALHSZ-IMTBSYHQSA-N 0 0 197.690 3.419 10 30 AGEERN CC[C@@H](C#N)CNc1sccc1C 259012550 573925006 /nfs/dbraw/zinc/92/50/06/573925006.db2.gz OWLPQIRURIAIKB-VIFPVBQESA-N 0 0 194.303 3.018 10 30 AGEERN CC(C)[C@H]1CCC2=C(CCC2=O)C1 238188522 573925464 /nfs/dbraw/zinc/92/54/64/573925464.db2.gz QREFMBXGJLKCQP-VIFPVBQESA-N 0 0 178.275 3.102 10 30 AGEERN C=CC[C@H](C)[C@]1(O)C[C@H]2CC[C@H](C2)C1 715063070 573925480 /nfs/dbraw/zinc/92/54/80/573925480.db2.gz KZNRCQXKUGTRIK-RVMXOQNASA-N 0 0 194.318 3.140 10 30 AGEERN C[C@@]1(C#N)C[C@@H]1c1ccc(Cl)s1 259011866 573925863 /nfs/dbraw/zinc/92/58/63/573925863.db2.gz OGDNKENHUALHSZ-MUWHJKNJSA-N 0 0 197.690 3.419 10 30 AGEERN C#CC(C)(C)Oc1ccc(Cl)cc1 238199986 573928488 /nfs/dbraw/zinc/92/84/88/573928488.db2.gz RWWTUBBNPGLTKY-UHFFFAOYSA-N 0 0 194.661 3.131 10 30 AGEERN CC1(C)CC(=C2CCCCC2)C1=O 238198628 573927411 /nfs/dbraw/zinc/92/74/11/573927411.db2.gz MMKWBXHCPKZAQF-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN C=CC(C=C)[C@@H](O)c1cccc(C)c1 238547307 573927527 /nfs/dbraw/zinc/92/75/27/573927527.db2.gz QIRCOHDMHQHPNG-CYBMUJFWSA-N 0 0 188.270 3.017 10 30 AGEERN C=CC[C@H](O)[C@@H]1CCC(C)=C(C)C1 238198653 573927550 /nfs/dbraw/zinc/92/75/50/573927550.db2.gz UXXAIIXXQLZNCH-NEPJUHHUSA-N 0 0 180.291 3.060 10 30 AGEERN CC(C)[C@@H](C#N)Cc1ccc(F)cc1 259241220 573927823 /nfs/dbraw/zinc/92/78/23/573927823.db2.gz HSFFNSHYIMCARE-LLVKDONJSA-N 0 0 191.249 3.164 10 30 AGEERN CCC=C1CC(=O)C=C1CCC 224742723 573927895 /nfs/dbraw/zinc/92/78/95/573927895.db2.gz BGYFYNYQOVEJNE-UITAMQMPSA-N 0 0 164.248 3.022 10 30 AGEERN CCOc1ccc(CS)c(CC)c1 84912229 573928106 /nfs/dbraw/zinc/92/81/06/573928106.db2.gz GYMDZDBDIQKBOI-UHFFFAOYSA-N 0 0 196.315 3.078 10 30 AGEERN CCC1CC(C#N)(c2ccccc2)C1 84889691 573928131 /nfs/dbraw/zinc/92/81/31/573928131.db2.gz MDRSDMIKOMNMIM-UHFFFAOYSA-N 0 0 185.270 3.268 10 30 AGEERN O=C[C@H]1CC[C@H]1c1ccc(Cl)cc1 257901504 573928163 /nfs/dbraw/zinc/92/81/63/573928163.db2.gz YVCABQRQQLIQIJ-KOLCDFICSA-N 0 0 194.661 3.033 10 30 AGEERN O=C[C@H]1CC[C@@H]1c1ccc(Cl)cc1 257901505 573928261 /nfs/dbraw/zinc/92/82/61/573928261.db2.gz YVCABQRQQLIQIJ-MWLCHTKSSA-N 0 0 194.661 3.033 10 30 AGEERN CC1(C)CC(=O)C=C2CCCC[C@H]21 238199228 573928444 /nfs/dbraw/zinc/92/84/44/573928444.db2.gz LZQAIRXFPDAQFO-LLVKDONJSA-N 0 0 178.275 3.102 10 30 AGEERN 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183.295 3.225 10 30 AGEERN CCC(C)N=Nc1c(F)cccc1F 735614838 582685000 /nfs/dbraw/zinc/68/50/00/582685000.db2.gz COFBZLIHLONURE-UHFFFAOYSA-N 0 0 198.216 3.163 10 30 AGEERN CCCON=C(C)CCC(F)(F)F 842553623 582687027 /nfs/dbraw/zinc/68/70/27/582687027.db2.gz JKLRIEZYZPMTSD-UHFFFAOYSA-N 0 0 197.200 3.131 10 30 AGEERN C=C(C)[C@H](C)OC(=O)C1(CCC)CC1 755990591 582688804 /nfs/dbraw/zinc/68/88/04/582688804.db2.gz DLDJFOQSCLNZRQ-JTQLQIEISA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)[C@H](C)OC(=O)/C=C/C(C)(C)C 755991168 582689292 /nfs/dbraw/zinc/68/92/92/582689292.db2.gz GQVFYSVDIFUXGF-JARNTUPDSA-N 0 0 196.290 3.097 10 30 AGEERN C=C(C)[C@H](C)OC(=O)/C=C\C(C)(C)C 755991124 582689359 /nfs/dbraw/zinc/68/93/59/582689359.db2.gz GQVFYSVDIFUXGF-DMEOUFDRSA-N 0 0 196.290 3.097 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)/C=C(/C)CCC 755994895 582689367 /nfs/dbraw/zinc/68/93/67/582689367.db2.gz HFOMPHIKRWDRFP-HIJJYWJESA-N 0 0 196.290 3.241 10 30 AGEERN C=C(C)[C@H](C)OC(=O)CC1CCCC1 755993402 582689470 /nfs/dbraw/zinc/68/94/70/582689470.db2.gz TYSCHNGLBHHRPW-JTQLQIEISA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)/C=C\C(C)(C)C 755991138 582689514 /nfs/dbraw/zinc/68/95/14/582689514.db2.gz GQVFYSVDIFUXGF-GQYWMQPJSA-N 0 0 196.290 3.097 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)C1(CCC)CC1 755990592 582689531 /nfs/dbraw/zinc/68/95/31/582689531.db2.gz DLDJFOQSCLNZRQ-SNVBAGLBSA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)/C=C/C(C)(C)C 755991175 582689553 /nfs/dbraw/zinc/68/95/53/582689553.db2.gz GQVFYSVDIFUXGF-QROSGCPLSA-N 0 0 196.290 3.097 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)CC1CCCC1 755993405 582689564 /nfs/dbraw/zinc/68/95/64/582689564.db2.gz TYSCHNGLBHHRPW-SNVBAGLBSA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)[C@H](C)OC(=O)/C=C(/C)CCC 755994898 582689566 /nfs/dbraw/zinc/68/95/66/582689566.db2.gz HFOMPHIKRWDRFP-IEHMKBBKSA-N 0 0 196.290 3.241 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)C1(C)CCCC1 755997565 582689793 /nfs/dbraw/zinc/68/97/93/582689793.db2.gz VESUEGMTSZTVAL-SNVBAGLBSA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)[C@@H](C)OC(=O)C[C@@H](C)CCC 755996683 582689809 /nfs/dbraw/zinc/68/98/09/582689809.db2.gz OFSMPNHZDJWXEC-WDEREUQCSA-N 0 0 198.306 3.321 10 30 AGEERN C=C(C)[C@H](C)OC(=O)C[C@H](C)CCC 755996679 582689944 /nfs/dbraw/zinc/68/99/44/582689944.db2.gz OFSMPNHZDJWXEC-MNOVXSKESA-N 0 0 198.306 3.321 10 30 AGEERN C=C(C)[C@H](C)OC(=O)C1(C)CCCC1 755997564 582689952 /nfs/dbraw/zinc/68/99/52/582689952.db2.gz VESUEGMTSZTVAL-JTQLQIEISA-N 0 0 196.290 3.075 10 30 AGEERN C=CC[C@H](C)C(C)=NOCCC 842555645 582690075 /nfs/dbraw/zinc/69/00/75/582690075.db2.gz DNPZCRATNYYZGY-VIFPVBQESA-N 0 0 169.268 3.001 10 30 AGEERN C=C(C)[C@H](C)OC(=O)C[C@@H](C)CCC 755996681 582690150 /nfs/dbraw/zinc/69/01/50/582690150.db2.gz OFSMPNHZDJWXEC-QWRGUYRKSA-N 0 0 198.306 3.321 10 30 AGEERN CCCON=Cc1cc(C)sc1C 842555646 582690154 /nfs/dbraw/zinc/69/01/54/582690154.db2.gz DNUVITXZJCUCJS-UHFFFAOYSA-N 0 0 197.303 3.125 10 30 AGEERN C=CC[C@@H](C)C(C)=NOCCC 842555642 582690156 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10 30 AGEERN C=C(C)CC[C@H](C)OC(=O)CC1CC1 845871042 583152520 /nfs/dbraw/zinc/15/25/20/583152520.db2.gz QVXKHUKMAFTJMW-JTQLQIEISA-N 0 0 196.290 3.075 10 30 AGEERN C=CCCC(=O)O[C@H](C)C1CCCC1 847802390 583164825 /nfs/dbraw/zinc/16/48/25/583164825.db2.gz SEQFKBPDSHSJJS-SNVBAGLBSA-N 0 0 196.290 3.075 10 30 AGEERN CC(C)(CCON=C1CCC1)C1CC1 848509591 583168476 /nfs/dbraw/zinc/16/84/76/583168476.db2.gz LAJUBHFRCLXZIT-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN C=CCCC(=O)OCCCC1CCC1 849723252 583182139 /nfs/dbraw/zinc/18/21/39/583182139.db2.gz RCRUCDPIBMPTTM-UHFFFAOYSA-N 0 0 196.290 3.076 10 30 AGEERN C=CC[C@@H]1CCCC[C@H]1OC(=O)CC 851141798 583188134 /nfs/dbraw/zinc/18/81/34/583188134.db2.gz DIBUTNPDWRQOHT-GHMZBOCLSA-N 0 0 196.290 3.075 10 30 AGEERN C=CC[C@@H]1CCCC[C@@H]1OC(=O)CC 851141799 583188215 /nfs/dbraw/zinc/18/82/15/583188215.db2.gz DIBUTNPDWRQOHT-MNOVXSKESA-N 0 0 196.290 3.075 10 30 AGEERN C=CC[C@H]1CCCC[C@H]1OC(=O)CC 851141801 583188223 /nfs/dbraw/zinc/18/82/23/583188223.db2.gz DIBUTNPDWRQOHT-WDEREUQCSA-N 0 0 196.290 3.075 10 30 AGEERN C=CC[C@H]1CCCC[C@@H]1OC(=O)CC 851141800 583188248 /nfs/dbraw/zinc/18/82/48/583188248.db2.gz DIBUTNPDWRQOHT-QWRGUYRKSA-N 0 0 196.290 3.075 10 30 AGEERN C=CCCC(=O)O[C@@H](C)C1CCCC1 851139795 583188576 /nfs/dbraw/zinc/18/85/76/583188576.db2.gz SEQFKBPDSHSJJS-JTQLQIEISA-N 0 0 196.290 3.075 10 30 AGEERN CCCCCCCN(CC)[C@H](C)C#N 852638518 583209605 /nfs/dbraw/zinc/20/96/05/583209605.db2.gz CMXTXTJYKBRNFF-GFCCVEGCSA-N 0 0 196.338 3.191 10 30 AGEERN CCCCCCCN(CC)[C@@H](C)C#N 852638528 583210028 /nfs/dbraw/zinc/21/00/28/583210028.db2.gz CMXTXTJYKBRNFF-LBPRGKRZSA-N 0 0 196.338 3.191 10 30 AGEERN CC[C@@H]1CCCC(N=NC2CC2)CC1 853333357 583219502 /nfs/dbraw/zinc/21/95/02/583219502.db2.gz IUQNTSNWDDVAQG-SNVBAGLBSA-N 0 0 194.322 3.085 10 30 AGEERN CCON=C1CCC[C@@H](CC)CC1 853286757 583218269 /nfs/dbraw/zinc/21/82/69/583218269.db2.gz ULQJZWUEGXJBLN-SNVBAGLBSA-N 0 0 183.295 3.369 10 30 AGEERN CCCNN=C1CCC[C@H](CC)CC1 853288490 583218315 /nfs/dbraw/zinc/21/83/15/583218315.db2.gz CIHJNPZIUJOODQ-NSHDSACASA-N 0 0 196.338 3.332 10 30 AGEERN CCON=C1CCC[C@H](CC)CC1 853286756 583218520 /nfs/dbraw/zinc/21/85/20/583218520.db2.gz ULQJZWUEGXJBLN-JTQLQIEISA-N 0 0 183.295 3.369 10 30 AGEERN CCCNN=C1CCC[C@@H](CC)CC1 853288466 583218615 /nfs/dbraw/zinc/21/86/15/583218615.db2.gz CIHJNPZIUJOODQ-LLVKDONJSA-N 0 0 196.338 3.332 10 30 AGEERN CCON=C1CCCC(C)(C)CC1 853286372 583218619 /nfs/dbraw/zinc/21/86/19/583218619.db2.gz MPMDIMYSTWCZJK-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN CCON=C1CCC(C2CCC2)CC1 853285927 583218641 /nfs/dbraw/zinc/21/86/41/583218641.db2.gz CAJOYHDVJFMLDU-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN CC1(C)CCCC(N=NC2CC2)CC1 853333437 583219122 /nfs/dbraw/zinc/21/91/22/583219122.db2.gz LMIXSWLMLSFVJL-UHFFFAOYSA-N 0 0 194.322 3.085 10 30 AGEERN Cl/C=C/CON=C1CCCC12CC2 853347366 583220184 /nfs/dbraw/zinc/22/01/84/583220184.db2.gz IWSIMALQYITZMZ-CSHLRNTCSA-N 0 0 199.681 3.076 10 30 AGEERN C1CCC(ON=C2CCCC23CC3)C1 853328200 583219519 /nfs/dbraw/zinc/21/95/19/583219519.db2.gz OHDQXFIYYVOLHB-UHFFFAOYSA-N 0 0 193.290 3.266 10 30 AGEERN C1CC(=NOCCC2CC2)C2(C1)CC2 853351601 583219577 /nfs/dbraw/zinc/21/95/77/583219577.db2.gz NBZWZSQODSKPQU-UHFFFAOYSA-N 0 0 193.290 3.123 10 30 AGEERN CC[C@H]1CCCC(=NNC2CC2)CC1 853333356 583219692 /nfs/dbraw/zinc/21/96/92/583219692.db2.gz IUQNTSNWDDVAQG-JTQLQIEISA-N 0 0 194.322 3.085 10 30 AGEERN CC[C@@H](C)CON=C1CCCC12CC2 853349664 583220009 /nfs/dbraw/zinc/22/00/09/583220009.db2.gz DUUUMCLIZYRZAK-SNVBAGLBSA-N 0 0 195.306 3.369 10 30 AGEERN Cl/C=C\CON=C1CCCC12CC2 853347367 583220192 /nfs/dbraw/zinc/22/01/92/583220192.db2.gz IWSIMALQYITZMZ-UUOLCHFQSA-N 0 0 199.681 3.076 10 30 AGEERN C=CCNN=C1CCC[C@H](CC)CC1 853344680 583220452 /nfs/dbraw/zinc/22/04/52/583220452.db2.gz QXYHQAOMOYDUFE-NSHDSACASA-N 0 0 194.322 3.108 10 30 AGEERN C=CCNN=C1CCC[C@@H](CC)CC1 853344679 583220510 /nfs/dbraw/zinc/22/05/10/583220510.db2.gz QXYHQAOMOYDUFE-LLVKDONJSA-N 0 0 194.322 3.108 10 30 AGEERN C=CCNN=C1CCCC(C)(C)CC1 853344683 583220520 /nfs/dbraw/zinc/22/05/20/583220520.db2.gz QYYBQVKEHDAMLL-UHFFFAOYSA-N 0 0 194.322 3.108 10 30 AGEERN CC[C@H](C)CON=C1CCCC12CC2 853349663 583220638 /nfs/dbraw/zinc/22/06/38/583220638.db2.gz DUUUMCLIZYRZAK-JTQLQIEISA-N 0 0 195.306 3.369 10 30 AGEERN C[C@H]1CCCCN1N=C1CC[C@@H](C)C1 853381429 583221828 /nfs/dbraw/zinc/22/18/28/583221828.db2.gz CJNUGGDZFJXDHJ-MNOVXSKESA-N 0 0 194.322 3.037 10 30 AGEERN C[C@@H]1CCCCN1N=CCC(C)(C)C 853378836 583221841 /nfs/dbraw/zinc/22/18/41/583221841.db2.gz DCMMEZKUZNXWTK-LLVKDONJSA-N 0 0 196.338 3.283 10 30 AGEERN C=CCCC(C)=NN1CCCC[C@@H]1C 853378774 583222060 /nfs/dbraw/zinc/22/20/60/583222060.db2.gz CPOHZJKRLHBWAP-LBPRGKRZSA-N 0 0 194.322 3.203 10 30 AGEERN CCCCCC=NN1CCCC[C@H]1C 853378763 583222079 /nfs/dbraw/zinc/22/20/79/583222079.db2.gz CJWJLGUSEVTXLI-GFCCVEGCSA-N 0 0 196.338 3.427 10 30 AGEERN CC(CC1CC1)=NN1CCCC[C@@H]1C 853378873 583222100 /nfs/dbraw/zinc/22/21/00/583222100.db2.gz DSEXBYAWLSJWHP-NSHDSACASA-N 0 0 194.322 3.037 10 30 AGEERN CCC[C@H](C)C=NN1CCCC[C@@H]1C 853379374 583222108 /nfs/dbraw/zinc/22/21/08/583222108.db2.gz HXXAZPUJKXYDJA-RYUDHWBXSA-N 0 0 196.338 3.283 10 30 AGEERN CCC[C@H](C)C=NN1CCCC[C@H]1C 853379373 583222149 /nfs/dbraw/zinc/22/21/49/583222149.db2.gz HXXAZPUJKXYDJA-NWDGAFQWSA-N 0 0 196.338 3.283 10 30 AGEERN CCC(C=NN1CCCC[C@H]1C)CC 853378348 583222170 /nfs/dbraw/zinc/22/21/70/583222170.db2.gz CQOLFYCILPJLII-LLVKDONJSA-N 0 0 196.338 3.283 10 30 AGEERN CCC[C@@H](C)C=NN1CCCC[C@H]1C 853379375 583222329 /nfs/dbraw/zinc/22/23/29/583222329.db2.gz HXXAZPUJKXYDJA-VXGBXAGGSA-N 0 0 196.338 3.283 10 30 AGEERN CCCCCC=NN1CCCC[C@@H]1C 853378764 583222351 /nfs/dbraw/zinc/22/23/51/583222351.db2.gz CJWJLGUSEVTXLI-LBPRGKRZSA-N 0 0 196.338 3.427 10 30 AGEERN CCCON=C1[C@@H]2CCC[C@@H]2C1(C)C 853368108 583222363 /nfs/dbraw/zinc/22/23/63/583222363.db2.gz BWWBEGFLQNQOJF-ZJUUUORDSA-N 0 0 195.306 3.225 10 30 AGEERN C[C@H]1CCC(=NN2CCCC[C@@H]2C)C1 853381430 583222370 /nfs/dbraw/zinc/22/23/70/583222370.db2.gz CJNUGGDZFJXDHJ-QWRGUYRKSA-N 0 0 194.322 3.037 10 30 AGEERN C=C(C)CON=C[C@@H]1CC[C@@H]2C[C@@H]2C1 853369719 583222377 /nfs/dbraw/zinc/22/23/77/583222377.db2.gz RABPMUTYNCLSCU-UTUOFQBUSA-N 0 0 193.290 3.001 10 30 AGEERN C[C@H]1CCCCN1N=CCC(C)(C)C 853378837 583222413 /nfs/dbraw/zinc/22/24/13/583222413.db2.gz DCMMEZKUZNXWTK-NSHDSACASA-N 0 0 196.338 3.283 10 30 AGEERN CCC(C=NN1CCCC[C@@H]1C)CC 853378350 583222418 /nfs/dbraw/zinc/22/24/18/583222418.db2.gz CQOLFYCILPJLII-NSHDSACASA-N 0 0 196.338 3.283 10 30 AGEERN C[C@H]1CCC(=NN2CCCC[C@H]2C)C1 853381431 583222436 /nfs/dbraw/zinc/22/24/36/583222436.db2.gz CJNUGGDZFJXDHJ-WDEREUQCSA-N 0 0 194.322 3.037 10 30 AGEERN C=CCCC(C)=NN1CCCC[C@H]1C 853378772 583222484 /nfs/dbraw/zinc/22/24/84/583222484.db2.gz CPOHZJKRLHBWAP-GFCCVEGCSA-N 0 0 194.322 3.203 10 30 AGEERN C[C@H]1CCCCN1N=CC1(C)CCC1 853379607 583222487 /nfs/dbraw/zinc/22/24/87/583222487.db2.gz KNIAFHGXXAVHOX-NSHDSACASA-N 0 0 194.322 3.037 10 30 AGEERN CCC[C@@H](C)C=NN1CCCC[C@@H]1C 853379372 583222492 /nfs/dbraw/zinc/22/24/92/583222492.db2.gz HXXAZPUJKXYDJA-NEPJUHHUSA-N 0 0 196.338 3.283 10 30 AGEERN CC(CC1CC1)=NN1CCCC[C@H]1C 853378871 583222524 /nfs/dbraw/zinc/22/25/24/583222524.db2.gz DSEXBYAWLSJWHP-LLVKDONJSA-N 0 0 194.322 3.037 10 30 AGEERN C=C(C)CON=C[C@@H]1CC[C@H]2C[C@H]2C1 853369717 583222555 /nfs/dbraw/zinc/22/25/55/583222555.db2.gz RABPMUTYNCLSCU-GRYCIOLGSA-N 0 0 193.290 3.001 10 30 AGEERN C[C@@H]1CCCCN1N=C1CCC1(C)C 853381613 583222919 /nfs/dbraw/zinc/22/29/19/583222919.db2.gz HMHIIOHTCDONRF-SNVBAGLBSA-N 0 0 194.322 3.037 10 30 AGEERN C[C@@H]1CCCCN1N=CC1(C)CCC1 853379605 583222940 /nfs/dbraw/zinc/22/29/40/583222940.db2.gz KNIAFHGXXAVHOX-LLVKDONJSA-N 0 0 194.322 3.037 10 30 AGEERN CC(C)CCC=NN1CCCC[C@@H]1C 853381372 583223016 /nfs/dbraw/zinc/22/30/16/583223016.db2.gz BJOKBBGEZLBFBQ-LBPRGKRZSA-N 0 0 196.338 3.283 10 30 AGEERN C[C@H]1CCCCN1N=CCCC1CC1 853381473 583223086 /nfs/dbraw/zinc/22/30/86/583223086.db2.gz DGLNAJSCCLRDRN-NSHDSACASA-N 0 0 194.322 3.037 10 30 AGEERN C[C@@H]1CCC(=NN2CCCC[C@H]2C)C1 853381428 583223267 /nfs/dbraw/zinc/22/32/67/583223267.db2.gz CJNUGGDZFJXDHJ-GHMZBOCLSA-N 0 0 194.322 3.037 10 30 AGEERN CCC(=NN1CCCC[C@@H]1C)C1CC1 853379262 583223298 /nfs/dbraw/zinc/22/32/98/583223298.db2.gz GCMIUPIWTLXWRC-JTQLQIEISA-N 0 0 194.322 3.037 10 30 AGEERN CC(C)CCC=NN1CCCC[C@H]1C 853381371 583223331 /nfs/dbraw/zinc/22/33/31/583223331.db2.gz BJOKBBGEZLBFBQ-GFCCVEGCSA-N 0 0 196.338 3.283 10 30 AGEERN C[C@H]1CCCCN1N=C1CCC1(C)C 853381612 583223375 /nfs/dbraw/zinc/22/33/75/583223375.db2.gz HMHIIOHTCDONRF-JTQLQIEISA-N 0 0 194.322 3.037 10 30 AGEERN CCC(=NN1CCCC[C@H]1C)C1CC1 853379265 583223409 /nfs/dbraw/zinc/22/34/09/583223409.db2.gz GCMIUPIWTLXWRC-SNVBAGLBSA-N 0 0 194.322 3.037 10 30 AGEERN C[C@@H]1CCCCN1N=CCCC1CC1 853381472 583223569 /nfs/dbraw/zinc/22/35/69/583223569.db2.gz DGLNAJSCCLRDRN-LLVKDONJSA-N 0 0 194.322 3.037 10 30 AGEERN CC1(C)CCC(=NOCC2CCC2)C1 853439101 583223867 /nfs/dbraw/zinc/22/38/67/583223867.db2.gz BCKRJSMRHIBJOO-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN CCCCCC=NOCC1CCC1 853439103 583223871 /nfs/dbraw/zinc/22/38/71/583223871.db2.gz BFJJKSHTDQCBNK-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN C=CC[C@H](C)C(C)=NOCC1CCC1 853439469 583223885 /nfs/dbraw/zinc/22/38/85/583223885.db2.gz HUGPXYCAMAQRBJ-JTQLQIEISA-N 0 0 195.306 3.391 10 30 AGEERN CCC[C@@H](C)C=NOCC1CCC1 853439618 583223916 /nfs/dbraw/zinc/22/39/16/583223916.db2.gz NEDWUXDGWDPGHN-SNVBAGLBSA-N 0 0 183.295 3.225 10 30 AGEERN C1=CC[C@H](C=NOCC2CCC2)CC1 853439207 583223953 /nfs/dbraw/zinc/22/39/53/583223953.db2.gz ARQPKYNTIQVADI-NSHDSACASA-N 0 0 193.290 3.145 10 30 AGEERN C1CC(CON=C2CCCC23CC3)C1 853440270 583224010 /nfs/dbraw/zinc/22/40/10/583224010.db2.gz BBHQEBOJQSPTPM-UHFFFAOYSA-N 0 0 193.290 3.123 10 30 AGEERN CC(C)C[C@H](C)C=NOCC1CCC1 853440562 583224144 /nfs/dbraw/zinc/22/41/44/583224144.db2.gz DIMPWBVQTWYQLP-NSHDSACASA-N 0 0 197.322 3.471 10 30 AGEERN CC1CCC(=NOCC2CCC2)CC1 853439396 583224249 /nfs/dbraw/zinc/22/42/49/583224249.db2.gz GAQBXNWVVLSJKB-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN CCCC(CC)=NOCC1CCC1 853439157 583224334 /nfs/dbraw/zinc/22/43/34/583224334.db2.gz DFCRRRBXEHDVKW-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN CCC(C=NOCC1CCC1)CC 853439309 583224369 /nfs/dbraw/zinc/22/43/69/583224369.db2.gz DHTIAXBKKQCHLP-UHFFFAOYSA-N 0 0 183.295 3.225 10 30 AGEERN C=CC[C@@H](C)C(C)=NOCC1CCC1 853439470 583224381 /nfs/dbraw/zinc/22/43/81/583224381.db2.gz HUGPXYCAMAQRBJ-SNVBAGLBSA-N 0 0 195.306 3.391 10 30 AGEERN CCC[C@H](C)C=NOCC1CCC1 853439616 583224401 /nfs/dbraw/zinc/22/44/01/583224401.db2.gz NEDWUXDGWDPGHN-JTQLQIEISA-N 0 0 183.295 3.225 10 30 AGEERN C1CC(CON=C2CC3(CCC3)C2)C1 853439249 583224404 /nfs/dbraw/zinc/22/44/04/583224404.db2.gz GCFCFMBGDJXTST-UHFFFAOYSA-N 0 0 193.290 3.123 10 30 AGEERN CC1(C)CCCC1=NOCC1CCC1 853439153 583224420 /nfs/dbraw/zinc/22/44/20/583224420.db2.gz DAIMIWSMNVZGNQ-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN C(=NOCC1CCC1)C1CCCCC1 853439272 583224444 /nfs/dbraw/zinc/22/44/44/583224444.db2.gz CIPWVODBHOJMPA-UHFFFAOYSA-N 0 0 195.306 3.369 10 30 AGEERN C1=CC[C@@H](C=NOCC2CCC2)CC1 853439206 583224468 /nfs/dbraw/zinc/22/44/68/583224468.db2.gz ARQPKYNTIQVADI-LLVKDONJSA-N 0 0 193.290 3.145 10 30 AGEERN CC(C)C[C@@H](C)C=NOCC1CCC1 853440561 583224474 /nfs/dbraw/zinc/22/44/74/583224474.db2.gz DIMPWBVQTWYQLP-LLVKDONJSA-N 0 0 197.322 3.471 10 30 AGEERN C[C@@H](C=NOCC1CCC1)C(C)(C)C 853440572 583224485 /nfs/dbraw/zinc/22/44/85/583224485.db2.gz DTKVGGBEWCMVDS-JTQLQIEISA-N 0 0 197.322 3.471 10 30 AGEERN CCC(C)N=Nc1ccc(C)c(F)c1 853438553 583224492 /nfs/dbraw/zinc/22/44/92/583224492.db2.gz GOOJBYAEXHBXDA-UHFFFAOYSA-N 0 0 194.253 3.332 10 30 AGEERN C[C@H](C=NOCC1CCC1)C(C)(C)C 853440573 583224499 /nfs/dbraw/zinc/22/44/99/583224499.db2.gz DTKVGGBEWCMVDS-SNVBAGLBSA-N 0 0 197.322 3.471 10 30 AGEERN CC(C)[C@H]1CCC1=NOCC1CCC1 853441048 583224972 /nfs/dbraw/zinc/22/49/72/583224972.db2.gz OAAWDOSMCYKHOD-LLVKDONJSA-N 0 0 195.306 3.225 10 30 AGEERN CC(C)C1CC(=NOCC2CCC2)C1 853441627 583225085 /nfs/dbraw/zinc/22/50/85/583225085.db2.gz ZITFBUGSRAWBSN-UHFFFAOYSA-N 0 0 195.306 3.225 10 30 AGEERN CC(C)[C@@H]1CCC1=NOCC1CCC1 853441049 583225243 /nfs/dbraw/zinc/22/52/43/583225243.db2.gz OAAWDOSMCYKHOD-NSHDSACASA-N 0 0 195.306 3.225 10 30 AGEERN CC(C)[C@@H](C)ON=Cc1cccs1 853640366 583227487 /nfs/dbraw/zinc/22/74/87/583227487.db2.gz CJOQHSJFTNSZGJ-SECBINFHSA-N 0 0 197.303 3.143 10 30 AGEERN CCC(C)(C)CCON=C1CCC1 853669684 583227525 /nfs/dbraw/zinc/22/75/25/583227525.db2.gz MNSLMQIFOQIHNA-UHFFFAOYSA-N 0 0 183.295 3.369 10 30 AGEERN CC(C)[C@H](C)ON=Cc1cccs1 853640367 583227546 /nfs/dbraw/zinc/22/75/46/583227546.db2.gz CJOQHSJFTNSZGJ-VIFPVBQESA-N 0 0 197.303 3.143 10 30 AGEERN C1CC(=NOCC23CCC(CC2)C3)C1 853669471 583227954 /nfs/dbraw/zinc/22/79/54/583227954.db2.gz KVLRAUAUXVSBNJ-UHFFFAOYSA-N 0 0 193.290 3.123 10 30 AGEERN C[C@@H]1CCC[C@@H](CON=CC2CC2)C1 853734493 583230227 /nfs/dbraw/zinc/23/02/27/583230227.db2.gz DQVYHAIWJUHPMW-ZYHUDNBSSA-N 0 0 195.306 3.225 10 30 AGEERN C[C@H]1CCC[C@H](CON=CC2CC2)C1 853734489 583230228 /nfs/dbraw/zinc/23/02/28/583230228.db2.gz DQVYHAIWJUHPMW-JQWIXIFHSA-N 0 0 195.306 3.225 10 30 AGEERN C(=NOCCC1=CCCCC1)C1CC1 853735841 583230716 /nfs/dbraw/zinc/23/07/16/583230716.db2.gz BMJLPHRVVMFSGL-UHFFFAOYSA-N 0 0 193.290 3.289 10 30 AGEERN C[C@H]1CCC[C@@H](CON=CC2CC2)C1 853734487 583230722 /nfs/dbraw/zinc/23/07/22/583230722.db2.gz DQVYHAIWJUHPMW-CMPLNLGQSA-N 0 0 195.306 3.225 10 30 AGEERN C[C@@H]1CCC[C@H](CON=CC2CC2)C1 853734491 583230852 /nfs/dbraw/zinc/23/08/52/583230852.db2.gz DQVYHAIWJUHPMW-PWSUYJOCSA-N 0 0 195.306 3.225 10 30 AGEERN CC(C)(C)CCCON=CC1CC1 853735851 583230857 /nfs/dbraw/zinc/23/08/57/583230857.db2.gz BVYLLFWHLRJLBN-UHFFFAOYSA-N 0 0 183.295 3.225 10 30 AGEERN C=CCCCCCON=CC1CC1 853734513 583230918 /nfs/dbraw/zinc/23/09/18/583230918.db2.gz DYBKBJBVUFUGGG-UHFFFAOYSA-N 0 0 181.279 3.145 10 30 AGEERN CCC(C)(C)CCON=CC1CC1 853735811 583231054 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/nfs/dbraw/zinc/03/41/56/491034156.db2.gz XWCJLIOSIFBBJY-JTQLQIEISA-N 0 0 198.269 3.221 10 30 AGEERN CC[C@@H](C#N)CCc1ccccc1 199900107 491040216 /nfs/dbraw/zinc/04/02/16/491040216.db2.gz SHACMRDMQFOGHJ-LLVKDONJSA-N 0 0 173.259 3.169 10 30 AGEERN CC[C@H](C#N)CCc1ccccc1 199900084 491040198 /nfs/dbraw/zinc/04/01/98/491040198.db2.gz SHACMRDMQFOGHJ-NSHDSACASA-N 0 0 173.259 3.169 10 30 AGEERN C=C(C)CCOc1ccc(C)c(F)c1 226438331 491042784 /nfs/dbraw/zinc/04/27/84/491042784.db2.gz NQNXRKOSTSKMNS-UHFFFAOYSA-N 0 0 194.249 3.479 10 30 AGEERN C=C(C)COc1ccc(C)c(F)c1 226440523 491042803 /nfs/dbraw/zinc/04/28/03/491042803.db2.gz BEMWSTAVCPFBJN-UHFFFAOYSA-N 0 0 180.222 3.089 10 30 AGEERN C=CCCOc1cccc(C)c1F 227297230 491043559 /nfs/dbraw/zinc/04/35/59/491043559.db2.gz AHJGVVJCTXBQSA-UHFFFAOYSA-N 0 0 180.222 3.089 10 30 AGEERN C=CCCOc1cnc2ccccc2c1 228035443 491044283 /nfs/dbraw/zinc/04/42/83/491044283.db2.gz FCSSQFZGKDPIHE-UHFFFAOYSA-N 0 0 199.253 3.190 10 30 AGEERN C=C(C)CCOc1ccccc1C 229097564 491044956 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491114205 /nfs/dbraw/zinc/11/42/05/491114205.db2.gz QUMYIBGCRPNBHV-UHFFFAOYSA-N 0 0 189.302 3.409 10 30 AGEERN C=CCCNc1cccc2ccncc12 308842321 491119132 /nfs/dbraw/zinc/11/91/32/491119132.db2.gz KPMPJFFRKOTGLH-UHFFFAOYSA-N 0 0 198.269 3.223 10 30 AGEERN C=CCOCSc1ccc(F)cc1 1640574644 1188748469 /nfs/dbraw/zinc/74/84/69/1188748469.db2.gz PQWUTWJYSQFBPX-UHFFFAOYSA-N 0 0 198.262 3.078 10 30 AGEERN C[C@H](OCCCC#N)c1ccccc1 19483055 1188766906 /nfs/dbraw/zinc/76/69/06/1188766906.db2.gz MZFTZMTWAMOIPR-NSHDSACASA-N 0 0 189.258 3.068 10 30 AGEERN CC[C@H](C)c1ccccc1OCC#N 19440990 1188766940 /nfs/dbraw/zinc/76/69/40/1188766940.db2.gz AOTWXUCPRODJHQ-JTQLQIEISA-N 0 0 189.258 3.102 10 30 AGEERN C[C@H]1CCCC[C@@H]1OCCCCC#N 49579525 1188767939 /nfs/dbraw/zinc/76/79/39/1188767939.db2.gz DJSAOUHDPDVZGG-RYUDHWBXSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@H]1CCCC[C@H]1OCCCCC#N 49579527 1188767944 /nfs/dbraw/zinc/76/79/44/1188767944.db2.gz DJSAOUHDPDVZGG-NWDGAFQWSA-N 0 0 195.306 3.276 10 30 AGEERN 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182.650 3.043 10 30 AGEERN CC(C)[C@@H](C=O)c1ccccc1Cl 34960213 343126780 /nfs/dbraw/zinc/12/67/80/343126780.db2.gz BWRXLOJDYYGJNG-SNVBAGLBSA-N 0 0 196.677 3.279 10 30 AGEERN CC(C)[C@H](C=O)c1ccccc1Cl 34960215 343126789 /nfs/dbraw/zinc/12/67/89/343126789.db2.gz BWRXLOJDYYGJNG-JTQLQIEISA-N 0 0 196.677 3.279 10 30 AGEERN CC(C)c1ccc(CCC#N)cc1 36203767 343141744 /nfs/dbraw/zinc/14/17/44/343141744.db2.gz YTADITCCZIZRIX-UHFFFAOYSA-N 0 0 173.259 3.266 10 30 AGEERN CC(C)[C@@H](CC=O)c1ccccc1 36466571 343146401 /nfs/dbraw/zinc/14/64/01/343146401.db2.gz ORDFAEVHPVWWEE-GFCCVEGCSA-N 0 0 176.259 3.015 10 30 AGEERN CC(C)[C@@H]1CC[C@H](C)C[C@H]1S 36912909 343154379 /nfs/dbraw/zinc/15/43/79/343154379.db2.gz GIBAZODYJIQFGD-LPEHRKFASA-N 0 0 172.337 3.377 10 30 AGEERN CC(C)Oc1ccc([C@H](C)C#N)cc1 37245541 343163856 /nfs/dbraw/zinc/16/38/56/343163856.db2.gz WWFKYQSIXDWZMC-SNVBAGLBSA-N 0 0 189.258 3.101 10 30 AGEERN CC[C@](C)(C#N)Nc1ccccc1C 37938067 343182418 /nfs/dbraw/zinc/18/24/18/343182418.db2.gz 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/nfs/dbraw/zinc/20/61/73/343206173.db2.gz OJUFMFVNEUJXJM-UHFFFAOYSA-N 0 0 186.254 3.131 10 30 AGEERN C=CC[C@@]1(CC)CCCCC1=O 39218974 343206829 /nfs/dbraw/zinc/20/68/29/343206829.db2.gz FFCPUFSKMRFFGK-NSHDSACASA-N 0 0 166.264 3.102 10 30 AGEERN CC(=O)/C(C)=C/c1c(C)cccc1C 39386836 343211670 /nfs/dbraw/zinc/21/16/70/343211670.db2.gz QZAKJRDDIRXHCN-DHZHZOJOSA-N 0 0 188.270 3.296 10 30 AGEERN C=CCCc1ccc(OC)c(C)c1 43505135 343252766 /nfs/dbraw/zinc/25/27/66/343252766.db2.gz ZMFIJYMYKVIEBU-UHFFFAOYSA-N 0 0 176.259 3.122 10 30 AGEERN CC(C)c1ccc(N[C@@H](C)C#N)cc1 43514269 343253282 /nfs/dbraw/zinc/25/32/82/343253282.db2.gz NBBUXGFIQKXQHK-JTQLQIEISA-N 0 0 188.274 3.134 10 30 AGEERN C[C@@H]1C[C@@H](O[C@@H](C)C#N)CC(C)(C)C1 43522617 343254522 /nfs/dbraw/zinc/25/45/22/343254522.db2.gz LPXGTRXTAYUKIW-OUAUKWLOSA-N 0 0 195.306 3.130 10 30 AGEERN C=C(C)C[C@@H]1C[C@@H](CC)CC[C@@H]1O 43660567 343258764 /nfs/dbraw/zinc/25/87/64/343258764.db2.gz QJPAVESJGDPUPO-TUAOUCFPSA-N 0 0 182.307 3.140 10 30 AGEERN 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FCBRBCWCWWFKLH-PWSUYJOCSA-N 0 0 175.275 3.427 10 30 AGEERN N#CC1(C2=CCCCC2)CC=CC1 128117043 343825402 /nfs/dbraw/zinc/82/54/02/343825402.db2.gz SKWSVTLSHXMJSA-UHFFFAOYSA-N 0 0 173.259 3.347 10 30 AGEERN CC=C=CC(=O)c1coc2ccccc12 128663713 343835338 /nfs/dbraw/zinc/83/53/38/343835338.db2.gz LUHKPISLGISSPY-UHFFFAOYSA-N 0 0 198.221 3.029 10 30 AGEERN CC(C)S[C@H](C#N)C1CCCC1 129593942 343853743 /nfs/dbraw/zinc/85/37/43/343853743.db2.gz BHXBDFRFIYGVEL-SNVBAGLBSA-N 0 0 183.320 3.210 10 30 AGEERN CS[C@H](C#N)C1CCCCCC1 129589458 343853799 /nfs/dbraw/zinc/85/37/99/343853799.db2.gz TUCZNGUVNROLMX-SNVBAGLBSA-N 0 0 183.320 3.212 10 30 AGEERN C=C(C)[C@@H]([NH3+])c1cc(C)cc(Cl)c1 131494453 343886055 /nfs/dbraw/zinc/88/60/55/343886055.db2.gz VMWGBZGSCZPGMH-LLVKDONJSA-N 0 0 195.693 3.224 10 30 AGEERN C#CC1=C(C)CC[C@@H]1C(C)C 95923713 166014052 /nfs/dbraw/zinc/01/40/52/166014052.db2.gz QLOGBSKTMBHIFH-LLVKDONJSA-N 0 0 148.249 3.002 10 30 AGEERN C#CCC/C=C/CCCC 104150275 166014588 /nfs/dbraw/zinc/01/45/88/166014588.db2.gz LZIAORKGKKMTSM-MDZDMXLPSA-N 0 0 136.238 3.146 10 30 AGEERN C#CC1=C(C)CC[C@H]1C(C)C 95923712 166014612 /nfs/dbraw/zinc/01/46/12/166014612.db2.gz QLOGBSKTMBHIFH-NSHDSACASA-N 0 0 148.249 3.002 10 30 AGEERN C#CCCc1cccc2ccccc12 75421443 166017236 /nfs/dbraw/zinc/01/72/36/166017236.db2.gz KJLRXNNBNUIGJD-UHFFFAOYSA-N 0 0 180.250 3.406 10 30 AGEERN C#CCCc1ccc(C(C)C)cc1 75421451 166018010 /nfs/dbraw/zinc/01/80/10/166018010.db2.gz FRHQHBNYCVCIAI-UHFFFAOYSA-N 0 0 172.271 3.376 10 30 AGEERN C#CCCc1c(C)cc(C)cc1C 60224950 166018317 /nfs/dbraw/zinc/01/83/17/166018317.db2.gz DAPRPHHPFVPXDY-UHFFFAOYSA-N 0 0 172.271 3.178 10 30 AGEERN C#CCCOc1ccc2ccccc2c1 104359933 166018746 /nfs/dbraw/zinc/01/87/46/166018746.db2.gz CEPFPHRINGPYHH-UHFFFAOYSA-N 0 0 196.249 3.242 10 30 AGEERN C#CCCc1c(F)cccc1Cl 75421444 166018877 /nfs/dbraw/zinc/01/88/77/166018877.db2.gz ODAHQZSTPWDFSH-UHFFFAOYSA-N 0 0 182.625 3.045 10 30 AGEERN C#CCOc1cc(C(C)C)ccc1C 41634731 166029233 /nfs/dbraw/zinc/02/92/33/166029233.db2.gz YKGXXODPJRLKOS-UHFFFAOYSA-N 0 0 188.270 3.130 10 30 AGEERN C#CCOc1cc(C)ccc1C(C)C 41634662 166029944 /nfs/dbraw/zinc/02/99/44/166029944.db2.gz FABRFDZFAWQTLJ-UHFFFAOYSA-N 0 0 188.270 3.130 10 30 AGEERN C#CCOc1ccccc1[C@@H](C)CC 41634753 166030409 /nfs/dbraw/zinc/03/04/09/166030409.db2.gz OTVNEPWWMZPAEQ-NSHDSACASA-N 0 0 188.270 3.212 10 30 AGEERN C#CCOc1ccc(C(C)C)c(C)c1 41634663 166030637 /nfs/dbraw/zinc/03/06/37/166030637.db2.gz IFECKMUZHBWPRS-UHFFFAOYSA-N 0 0 188.270 3.130 10 30 AGEERN C#CCOc1ccccc1[C@H](C)CC 41634751 166030738 /nfs/dbraw/zinc/03/07/38/166030738.db2.gz OTVNEPWWMZPAEQ-LLVKDONJSA-N 0 0 188.270 3.212 10 30 AGEERN C#CC[C@@H]1C[C@H](C(C)(C)C)CCC1=O 43653986 166031607 /nfs/dbraw/zinc/03/16/07/166031607.db2.gz NUZRUKDXZNOCOW-GHMZBOCLSA-N 0 0 192.302 3.041 10 30 AGEERN C#CC[C@@H]1C[C@@H](C(C)(C)C)CCC1=O 43653988 166032032 /nfs/dbraw/zinc/03/20/32/166032032.db2.gz NUZRUKDXZNOCOW-MNOVXSKESA-N 0 0 192.302 3.041 10 30 AGEERN C#CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O 43653992 166033358 /nfs/dbraw/zinc/03/33/58/166033358.db2.gz NUZRUKDXZNOCOW-QWRGUYRKSA-N 0 0 192.302 3.041 10 30 AGEERN C#CC[C@H]1C[C@H](C(C)(C)C)CCC1=O 43653990 166034252 /nfs/dbraw/zinc/03/42/52/166034252.db2.gz NUZRUKDXZNOCOW-WDEREUQCSA-N 0 0 192.302 3.041 10 30 AGEERN C#Cc1cccc(-n2c(C)ccc2C)c1 1049011 166042705 /nfs/dbraw/zinc/04/27/05/166042705.db2.gz QPJWGCSQQYJUTF-UHFFFAOYSA-N 0 0 195.265 3.075 10 30 AGEERN C#Cc1ccc2c(c1)Cc1ccccc1-2 66319031 166043209 /nfs/dbraw/zinc/04/32/09/166043209.db2.gz QTZDQTKYFDGVDN-UHFFFAOYSA-N 0 0 190.245 3.239 10 30 AGEERN C(=Cc1ccccc1)=Nc1ccccc1 71607042 166045108 /nfs/dbraw/zinc/04/51/08/166045108.db2.gz RBYAGNRAPXMZGZ-UHFFFAOYSA-N 0 0 193.249 3.108 10 30 AGEERN C(=N\c1ccccc1)\c1cccs1 571284 166047622 /nfs/dbraw/zinc/04/76/22/166047622.db2.gz NLHBEOFSSBIRFO-XFXZXTDPSA-N 0 0 187.267 3.499 10 30 AGEERN C/C(=C/C[Si](C)(C)C)CCC=O 195421018 166048913 /nfs/dbraw/zinc/04/89/13/166048913.db2.gz DDGOLEUPIUDQKS-YFHOEESVSA-N 0 0 184.355 3.250 10 30 AGEERN C/C(=C\C[Si](C)(C)C)CCC=O 195341194 166050700 /nfs/dbraw/zinc/05/07/00/166050700.db2.gz DDGOLEUPIUDQKS-JXMROGBWSA-N 0 0 184.355 3.250 10 30 AGEERN C/C(=N/Cc1ccccc1)c1ccco1 256007169 166051110 /nfs/dbraw/zinc/05/11/10/166051110.db2.gz VOLYLAPEUXJFBZ-KAMYIIQDSA-N 0 0 199.253 3.289 10 30 AGEERN C/C(=N/O)c1ccc(C(C)(C)C)cc1 101993216 166053598 /nfs/dbraw/zinc/05/35/98/166053598.db2.gz SBTRCSJNYODJPM-LCYFTJDESA-N 0 0 191.274 3.182 10 30 AGEERN C/C(=N\O)c1cc2ccccc2s1 100047459 166053921 /nfs/dbraw/zinc/05/39/21/166053921.db2.gz LYNWDHNMGAKITE-YRNVUSSQSA-N 0 0 191.255 3.100 10 30 in-vitro AGEERN C/C(=N\O)c1ccc(CC(C)C)cc1 5760130 166054370 /nfs/dbraw/zinc/05/43/70/166054370.db2.gz ZDTCBWAOFBMOPN-JLHYYAGUSA-N 0 0 191.274 3.083 10 30 AGEERN C/C(=N/O)c1ccc(C(C)C)cc1 100081152 166054762 /nfs/dbraw/zinc/05/47/62/166054762.db2.gz CIRGNVSWLZMWDT-XFXZXTDPSA-N 0 0 177.247 3.008 10 30 AGEERN C/C(CCC#N)=C1/CCCC[C@H]1C#N 75578824 166056546 /nfs/dbraw/zinc/05/65/46/166056546.db2.gz XAAJDIYLXQPMQO-OCUQMRJBSA-N 0 0 188.274 3.320 10 30 AGEERN C/C(CCC#N)=C1/CCCC[C@@H]1C#N 75578823 166057074 /nfs/dbraw/zinc/05/70/74/166057074.db2.gz XAAJDIYLXQPMQO-KPMWUXBGSA-N 0 0 188.274 3.320 10 30 AGEERN C=C(F)C(F)C(=O)c1ccccc1 39054955 166057806 /nfs/dbraw/zinc/05/78/06/166057806.db2.gz XREJPFQTCYQDRK-CLFYSBASSA-N 0 0 182.169 3.040 10 30 AGEERN C/C=C/C[C@@H](C#N)c1ccccc1 34102005 166062791 /nfs/dbraw/zinc/06/27/91/166062791.db2.gz LNRJRORTHXVUAJ-JDGPPOGSSA-N 0 0 171.243 3.260 10 30 AGEERN C/C=C/C[C@H](C#N)c1ccccc1 34102006 166064140 /nfs/dbraw/zinc/06/41/40/166064140.db2.gz LNRJRORTHXVUAJ-QAVQXKDTSA-N 0 0 171.243 3.260 10 30 AGEERN C/C=C\C=C1\C(C)=CC(=O)CC1(C)C 33953624 166068147 /nfs/dbraw/zinc/06/81/47/166068147.db2.gz CBQXHTWJSZXYSK-VZVVJSHISA-N 0 0 190.286 3.434 10 30 AGEERN C/C=C\C(=O)[C@]1(C)CC=C(C)CC1 111893710 166068203 /nfs/dbraw/zinc/06/82/03/166068203.db2.gz QYSXZPZYXWWJGS-QMAVJUDZSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C\C(=O)[C@@]1(C)CC=C(C)CC1 111893704 166068217 /nfs/dbraw/zinc/06/82/17/166068217.db2.gz QYSXZPZYXWWJGS-RXNFCKPNSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C\C(=O)[C@]1(C)CCC=C(C)C1 111893716 166068248 /nfs/dbraw/zinc/06/82/48/166068248.db2.gz BMFCEYAPYSRQSY-TXNVCOODSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C\C(=O)[C@@]1(C)CCC=C(C)C1 111893721 166068264 /nfs/dbraw/zinc/06/82/64/166068264.db2.gz BMFCEYAPYSRQSY-RNZFLTOJSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C\C1=C(C(C)=O)CCCC1 45796484 166068364 /nfs/dbraw/zinc/06/83/64/166068364.db2.gz DAWCVUTUZOMWRO-UTCJRWHESA-N 0 0 164.248 3.022 10 30 AGEERN C/C=N/c1ccc(/N=C/C)cc1 5372142 166069992 /nfs/dbraw/zinc/06/99/92/166069992.db2.gz JVEIXKUSEWPNEE-HMMKTVFPSA-N 0 0 160.220 3.131 10 30 AGEERN C/C=N\c1nc2ccccc2s1 799093 166070025 /nfs/dbraw/zinc/07/00/25/166070025.db2.gz DLGSLGPTYFMNCI-SGAXSIHGSA-N 0 0 176.244 3.019 10 30 AGEERN C1=C[C@@H]2O[C@@H]2c2c1ccc1ccccc21 6118289 166078455 /nfs/dbraw/zinc/07/84/55/166078455.db2.gz SHJAOFFXDWCMOC-JSGCOSHPSA-N 0 0 194.233 3.307 10 30 in-vitro AGEERN C1=C[C@H]2O[C@H]2c2c1ccc1ccccc21 6118298 166079247 /nfs/dbraw/zinc/07/92/47/166079247.db2.gz SHJAOFFXDWCMOC-TZMCWYRMSA-N 0 0 194.233 3.307 10 30 in-vitro AGEERN C=C(C)C(=O)c1c(C)cc(C)cc1C 71500247 166113485 /nfs/dbraw/zinc/11/34/85/166113485.db2.gz NEOGLLTYNRJDRS-UHFFFAOYSA-N 0 0 188.270 3.371 10 30 AGEERN C=C(C)C(=O)c1cc(C)c(C)cc1C 71500252 166113499 /nfs/dbraw/zinc/11/34/99/166113499.db2.gz BRFSOIBMSSYKAN-UHFFFAOYSA-N 0 0 188.270 3.371 10 30 AGEERN C=C(C)C(=O)c1cc(C)ccc1C 32198140 166113538 /nfs/dbraw/zinc/11/35/38/166113538.db2.gz TVKUSGOSSOMUIR-UHFFFAOYSA-N 0 0 174.243 3.062 10 30 AGEERN C=C(C)C(=O)c1ccc(Cl)cc1 39471697 166113902 /nfs/dbraw/zinc/11/39/02/166113902.db2.gz FZADQHOAJUMZOP-UHFFFAOYSA-N 0 0 180.634 3.099 10 30 AGEERN C=C(C)C(C)(C)CCC 2528331 166114306 /nfs/dbraw/zinc/11/43/06/166114306.db2.gz FJJUXGUOHOVYPK-UHFFFAOYSA-N 0 0 126.243 3.389 10 30 AGEERN C=C(C)C(=O)c1cc(Cl)ccc1F 83264954 166114322 /nfs/dbraw/zinc/11/43/22/166114322.db2.gz GMDBJOPBLAEMOK-UHFFFAOYSA-N 0 0 198.624 3.238 10 30 AGEERN C=C(C)C(=O)c1ccc(C)cc1C 71496833 166114366 /nfs/dbraw/zinc/11/43/66/166114366.db2.gz SRQFBRMKVSXVAB-UHFFFAOYSA-N 0 0 174.243 3.062 10 30 AGEERN C=C(C)C(=O)c1ccc(CCC)cc1 71500241 166114606 /nfs/dbraw/zinc/11/46/06/166114606.db2.gz QEBRHSHQKBNXFD-UHFFFAOYSA-N 0 0 188.270 3.398 10 30 AGEERN C=C(C)C(=O)c1ccc(SC)cc1 83265321 166114607 /nfs/dbraw/zinc/11/46/07/166114607.db2.gz IIDVLBLKMJXQBR-UHFFFAOYSA-N 0 0 192.283 3.167 10 30 AGEERN C=C(C)C(=O)c1ccc(Cl)s1 71499956 166114663 /nfs/dbraw/zinc/11/46/63/166114663.db2.gz JCQGCVVZDBNLIN-UHFFFAOYSA-N 0 0 186.663 3.160 10 30 AGEERN C=C(C)C(=O)c1ccc(F)c(Cl)c1 83264288 166115231 /nfs/dbraw/zinc/11/52/31/166115231.db2.gz YLILGIKNCXULDK-UHFFFAOYSA-N 0 0 198.624 3.238 10 30 AGEERN C=C(C)C1CCC(C)(OC(C)=O)CC1 4654666 166115490 /nfs/dbraw/zinc/11/54/90/166115490.db2.gz URVNHQCLMBMWIW-UHFFFAOYSA-N 0 0 196.290 3.075 10 30 in-vitro AGEERN C=C(C)C(=O)c1ccc(C)c(C)c1 71496829 166115567 /nfs/dbraw/zinc/11/55/67/166115567.db2.gz HAWBHNVBOIXGBT-UHFFFAOYSA-N 0 0 174.243 3.062 10 30 AGEERN C=C(C)CCCCO[C@H]1CCCCO1 43502577 166116000 /nfs/dbraw/zinc/11/60/00/166116000.db2.gz LKXSLHMGWGEHAT-GFCCVEGCSA-N 0 0 198.306 3.276 10 30 AGEERN C=C(C)CC[C@H](O)c1ccccc1 34534130 166116299 /nfs/dbraw/zinc/11/62/99/166116299.db2.gz CWOHGGYMYLGWJU-LBPRGKRZSA-N 0 0 176.259 3.076 10 30 AGEERN C=C(C)CC[C@@H](O)c1ccccc1 34534131 166116365 /nfs/dbraw/zinc/11/63/65/166116365.db2.gz CWOHGGYMYLGWJU-GFCCVEGCSA-N 0 0 176.259 3.076 10 30 AGEERN C=C(C)CCC=C(C)C 90755926 166116573 /nfs/dbraw/zinc/11/65/73/166116573.db2.gz DONSTYDPUORSDN-UHFFFAOYSA-N 0 0 124.227 3.309 10 30 biogenic,in-vitro AGEERN C=C(C)CC[C@H]1CCCCC1=O 34408189 166116653 /nfs/dbraw/zinc/11/66/53/166116653.db2.gz YJNOZWYTGOITSF-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)CC(=O)c1ccc(Cl)cc1 71506935 166116717 /nfs/dbraw/zinc/11/67/17/166116717.db2.gz VAWRTENUJPFZGO-UHFFFAOYSA-N 0 0 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IDVUQYLNLCXGRY-UHFFFAOYSA-N 0 0 169.268 3.053 10 30 AGEERN CC1(C)CCCC2=C1CC[C@@H](C=O)C2 5762229 166672263 /nfs/dbraw/zinc/67/22/63/166672263.db2.gz POLSEKWMVQFBBA-SNVBAGLBSA-N 0 0 192.302 3.492 10 30 AGEERN CC1(C)CCC[C@@H]2CC[C@@H](C=O)C[C@@H]21 90669293 166672811 /nfs/dbraw/zinc/67/28/11/166672811.db2.gz QABSQIOOTWPELK-UTUOFQBUSA-N 0 0 194.318 3.428 10 30 AGEERN CC1(C)[C@@H](C#N)[C@H]1C=C(Cl)Cl 39333676 166698439 /nfs/dbraw/zinc/69/84/39/166698439.db2.gz HFUWHULRJBGIQJ-RITPCOANSA-N 0 0 190.073 3.101 10 30 AGEERN CC1=C[C@@H]2C[C@@H](C=O)[C@H]1C[C@@H]2C(C)C 104371844 166730562 /nfs/dbraw/zinc/73/05/62/166730562.db2.gz OWFZJSXGDOTWSH-XQHKEYJVSA-N 0 0 192.302 3.060 10 30 AGEERN CC1CCC([C@H](C)[C@@H](C)C=O)CC1 38637349 166745384 /nfs/dbraw/zinc/74/53/84/166745384.db2.gz MJRWVWFGCVLPOV-LVFLEHKBSA-N 0 0 182.307 3.284 10 30 AGEERN CCC(C#N)(CC)c1ccc(F)cc1 37934431 166778171 /nfs/dbraw/zinc/77/81/71/166778171.db2.gz VWJJBNXOEDZHMR-UHFFFAOYSA-N 0 0 191.249 3.407 10 30 AGEERN CCC(C#N)(CC)c1cccc(F)c1 37934412 166778629 /nfs/dbraw/zinc/77/86/29/166778629.db2.gz LPGKRRRZMDJDQV-UHFFFAOYSA-N 0 0 191.249 3.407 10 30 AGEERN CCC/C(=N/O)C1=C[C@H]2CC[C@@H](C1)C2 39112307 166802254 /nfs/dbraw/zinc/80/22/54/166802254.db2.gz XZULZWKYOZXPLT-HEAIAJATSA-N 0 0 193.290 3.363 10 30 AGEERN CCC=Nc1nc2ccccc2s1 255986467 166815616 /nfs/dbraw/zinc/81/56/16/166815616.db2.gz LVKOQMLYNKQYHK-UHFFFAOYSA-N 0 0 190.271 3.409 10 30 AGEERN CCCC1=CO[C@@](C=O)(CCC)CC1 5819835 166840853 /nfs/dbraw/zinc/84/08/53/166840853.db2.gz UDVDQPMLLBOKKZ-LBPRGKRZSA-N 0 0 196.290 3.219 10 30 AGEERN CCCCC(=O)C1=CCCCC1 50324784 166843503 /nfs/dbraw/zinc/84/35/03/166843503.db2.gz GFVOKGBWAZGIED-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN CCCCC1=CC(=O)CC(C)(C)C1 36420101 166846355 /nfs/dbraw/zinc/84/63/55/166846355.db2.gz ORPKYSDROGAQAE-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN CCCCC1=CC(=O)CCCC1 168850387 166847360 /nfs/dbraw/zinc/84/73/60/166847360.db2.gz LBEMDZYOCKYLKB-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN CCCCCC(=O)[C@@H](C#N)CC(C)C 44419187 166847951 /nfs/dbraw/zinc/84/79/51/166847951.db2.gz NPLLKJUZFWUSFQ-LLVKDONJSA-N 0 0 195.306 3.322 10 30 AGEERN CCCCCC1=CC(=O)CCC1 5820212 166848009 /nfs/dbraw/zinc/84/80/09/166848009.db2.gz UNXYWNYOLBUJRO-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN CCCCCCC/C=C\C(C)=O 111418763 166849458 /nfs/dbraw/zinc/84/94/58/166849458.db2.gz CCXHMPZXKYIXPU-KTKRTIGZSA-N 0 0 168.280 3.492 10 30 AGEERN CCCCCCC[C@H]1C[C@@H](C)OC1=O 1850454 166850171 /nfs/dbraw/zinc/85/01/71/166850171.db2.gz ZFKUTGNRVJOCIO-MNOVXSKESA-N 0 0 198.306 3.299 10 30 endogenous,in-man AGEERN CCCCCCCC[C@@H]1CCOC1=O 60274024 166850500 /nfs/dbraw/zinc/85/05/00/166850500.db2.gz AEADGZSTCJUXRK-LLVKDONJSA-N 0 0 198.306 3.300 10 30 AGEERN CCCCCCCc1csc(N)n1 97972523 166851056 /nfs/dbraw/zinc/85/10/56/166851056.db2.gz CUAUNZQFHWHNDR-UHFFFAOYSA-N 0 0 198.335 3.238 10 30 AGEERN CCCCCCC[C@@H]1CC=CC(=O)O1 59727289 166851326 /nfs/dbraw/zinc/85/13/26/166851326.db2.gz XPTXKXKPWKNYKB-LLVKDONJSA-N 0 0 196.290 3.219 10 30 endogenous,in-man AGEERN CCCCCCC[C@@H]1OC[C@H](C)O1 95618241 166851550 /nfs/dbraw/zinc/85/15/50/166851550.db2.gz PTJICCHLTNPHDB-WDEREUQCSA-N 0 0 186.295 3.108 10 30 endogenous,in-man AGEERN CCCCCCCNCC(F)(F)F 59089225 166851560 /nfs/dbraw/zinc/85/15/60/166851560.db2.gz VMWHNHQPZVYRAX-UHFFFAOYSA-N 0 0 197.244 3.109 10 30 AGEERN CCCCCC[C@@H](C)N[C@H](C#N)CC 43541121 166853864 /nfs/dbraw/zinc/85/38/64/166853864.db2.gz DJPUYKOUJWCQEZ-NEPJUHHUSA-N 0 0 196.338 3.237 10 30 AGEERN CCCCCNc1ccccc1C#N 20076663 166865232 /nfs/dbraw/zinc/86/52/32/166865232.db2.gz CTLMURMKLCGOMK-UHFFFAOYSA-N 0 0 188.274 3.160 10 30 AGEERN CCCC[C@@H](C#N)Nc1ccccc1 41053212 166912384 /nfs/dbraw/zinc/91/23/84/166912384.db2.gz KIRNTUNYUJOKAT-LBPRGKRZSA-N 0 0 188.274 3.181 10 30 AGEERN CCCCSCCCCC#N 49579608 166912493 /nfs/dbraw/zinc/91/24/93/166912493.db2.gz AVCZWXHEVUFZGW-UHFFFAOYSA-N 0 0 171.309 3.214 10 30 AGEERN CCCNc1ccc(Cl)c(C#N)c1 36973458 167005328 /nfs/dbraw/zinc/00/53/28/167005328.db2.gz MIENJBGKUQPITB-UHFFFAOYSA-N 0 0 194.665 3.034 10 30 AGEERN CCCNc1ccc(C#N)c(Cl)c1 36963967 167005958 /nfs/dbraw/zinc/00/59/58/167005958.db2.gz YZGZBUYQFRXBOS-UHFFFAOYSA-N 0 0 194.665 3.034 10 30 AGEERN CCCNc1ccc(Cl)cc1C#N 52856653 167006077 /nfs/dbraw/zinc/00/60/77/167006077.db2.gz UARKHQYXIYSOLG-UHFFFAOYSA-N 0 0 194.665 3.034 10 30 AGEERN CCCNc1cccc(Cl)c1C#N 48935466 167006887 /nfs/dbraw/zinc/00/68/87/167006887.db2.gz FWVSAEREPKZCLE-UHFFFAOYSA-N 0 0 194.665 3.034 10 30 AGEERN CCCNc1sc(C)c(C)c1C#N 62796984 167009422 /nfs/dbraw/zinc/00/94/22/167009422.db2.gz AKZQFCBYCFWQPE-UHFFFAOYSA-N 0 0 194.303 3.059 10 30 AGEERN CCCOc1ccc(Cl)cc1C#N 11952686 167020056 /nfs/dbraw/zinc/02/00/56/167020056.db2.gz DWTBBEVIDVPEJA-UHFFFAOYSA-N 0 0 195.649 3.000 10 30 AGEERN CCCS[C@@H]1C[C@H](C)CC[C@@H]1C#N 37156119 167023058 /nfs/dbraw/zinc/02/30/58/167023058.db2.gz SQOBUXFSLGTMEL-GMTAPVOTSA-N 0 0 197.347 3.458 10 30 AGEERN CCCS[C@@H]1CCCC[C@@H]1C#N 37156087 167023191 /nfs/dbraw/zinc/02/31/91/167023191.db2.gz WIRKBUDUTSNEPM-NXEZZACHSA-N 0 0 183.320 3.212 10 30 AGEERN CCCSc1ccc(C)cc1C#N 71454398 167023255 /nfs/dbraw/zinc/02/32/55/167023255.db2.gz GDIQBACKMWJPKX-UHFFFAOYSA-N 0 0 191.299 3.369 10 30 AGEERN CCCS[C@@H]1C[C@@H](C)CC[C@@H]1C#N 37156123 167023403 /nfs/dbraw/zinc/02/34/03/167023403.db2.gz SQOBUXFSLGTMEL-HBNTYKKESA-N 0 0 197.347 3.458 10 30 AGEERN CCCSc1cc(C)ccc1C#N 51598584 167023727 /nfs/dbraw/zinc/02/37/27/167023727.db2.gz RSNVKPRBANVNLA-UHFFFAOYSA-N 0 0 191.299 3.369 10 30 AGEERN CCCS[C@@H]1CCCC[C@H]1C#N 37156091 167023817 /nfs/dbraw/zinc/02/38/17/167023817.db2.gz WIRKBUDUTSNEPM-VHSXEESVSA-N 0 0 183.320 3.212 10 30 AGEERN CCCS[C@H]1CCCC[C@H]1C#N 37156093 167023847 /nfs/dbraw/zinc/02/38/47/167023847.db2.gz WIRKBUDUTSNEPM-UWVGGRQHSA-N 0 0 183.320 3.212 10 30 AGEERN CCCSCc1ccc(C#N)cc1 19870247 167023872 /nfs/dbraw/zinc/02/38/72/167023872.db2.gz FXYUNCDUNAPFNA-UHFFFAOYSA-N 0 0 191.299 3.201 10 30 AGEERN CCCS[C@H]1CCCC[C@@H]1C#N 37156089 167023995 /nfs/dbraw/zinc/02/39/95/167023995.db2.gz WIRKBUDUTSNEPM-ZJUUUORDSA-N 0 0 183.320 3.212 10 30 AGEERN CCCSCc1ccccc1C#N 19870244 167024803 /nfs/dbraw/zinc/02/48/03/167024803.db2.gz ANIJMRWPOANAFK-UHFFFAOYSA-N 0 0 191.299 3.201 10 30 AGEERN CCCSc1ccc(C#N)s1 36197203 167025057 /nfs/dbraw/zinc/02/50/57/167025057.db2.gz MCDYWPYVBRHTOF-UHFFFAOYSA-N 0 0 183.301 3.122 10 30 AGEERN CCC[C@@H](C#N)Nc1ccccc1C 37938050 167025623 /nfs/dbraw/zinc/02/56/23/167025623.db2.gz OLSNUZSPYIRXQS-NSHDSACASA-N 0 0 188.274 3.099 10 30 AGEERN CCC[C@@H](C#N)c1ccc(F)cc1 39209775 167025689 /nfs/dbraw/zinc/02/56/89/167025689.db2.gz SMJRFKJYVGXWGE-JTQLQIEISA-N 0 0 177.222 3.233 10 30 AGEERN CCC[C@@H](C)C(=O)C1=CCCCC1 50324955 167026244 /nfs/dbraw/zinc/02/62/44/167026244.db2.gz ZJDWTKFZMDYYKU-SNVBAGLBSA-N 0 0 180.291 3.492 10 30 AGEERN CCC[C@@H](C#N)c1cccs1 41167997 167026913 /nfs/dbraw/zinc/02/69/13/167026913.db2.gz KZBYFYWSQSLRSO-QMMMGPOBSA-N 0 0 165.261 3.155 10 30 AGEERN CCC[C@@H](C)C(=O)C1=CCCC1 50325221 167027737 /nfs/dbraw/zinc/02/77/37/167027737.db2.gz BGPNIWSOQIKTKA-SECBINFHSA-N 0 0 166.264 3.102 10 30 AGEERN CCC[C@@H](C#N)c1ccc(C)cc1 41198733 167027779 /nfs/dbraw/zinc/02/77/79/167027779.db2.gz GUFQQWOBHBNQOL-LBPRGKRZSA-N 0 0 173.259 3.402 10 30 AGEERN CCC[C@@H](C#N)Nc1ccc(C)cc1 37935627 167027817 /nfs/dbraw/zinc/02/78/17/167027817.db2.gz ZXUQLGYYJCECNI-LBPRGKRZSA-N 0 0 188.274 3.099 10 30 AGEERN CCC[C@@H](C)C(=O)[C@H](C#N)CC(C)C 43374909 167028487 /nfs/dbraw/zinc/02/84/87/167028487.db2.gz PVXKWMONRRMRIX-MNOVXSKESA-N 0 0 195.306 3.178 10 30 AGEERN CCC[C@@H](C)C(=O)[C@@H](C#N)CC(C)C 43374913 167029882 /nfs/dbraw/zinc/02/98/82/167029882.db2.gz PVXKWMONRRMRIX-GHMZBOCLSA-N 0 0 195.306 3.178 10 30 AGEERN CCC[C@@H](C)CC(C)(C)C#N 17668608 167030199 /nfs/dbraw/zinc/03/01/99/167030199.db2.gz MPCCGMAPIPYGSF-SECBINFHSA-N 0 0 153.269 3.362 10 30 AGEERN CCC[C@@H](C)Nc1ccccc1C#N 19921844 167036103 /nfs/dbraw/zinc/03/61/03/167036103.db2.gz VRQHAPPCKOTNGC-SNVBAGLBSA-N 0 0 188.274 3.159 10 30 AGEERN CCC[C@@H]1CC(=O)C(C)=C(C)C1 90416997 167051907 /nfs/dbraw/zinc/05/19/07/167051907.db2.gz MPMGHOVXZZZIOM-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN CCC[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C=O 5839545 167052220 /nfs/dbraw/zinc/05/22/20/167052220.db2.gz BLTXEBUOKHGUGI-UTUOFQBUSA-N 0 0 180.291 3.204 10 30 AGEERN CCC[C@@H]1CC[C@H](C#N)[C@H](SC)C1 38063642 167053051 /nfs/dbraw/zinc/05/30/51/167053051.db2.gz HTNBIAVTJYJLIL-GMTAPVOTSA-N 0 0 197.347 3.458 10 30 AGEERN CCC[C@@H]1CC[C@@H](C#N)[C@H](SC)C1 38063644 167053440 /nfs/dbraw/zinc/05/34/40/167053440.db2.gz HTNBIAVTJYJLIL-OUAUKWLOSA-N 0 0 197.347 3.458 10 30 AGEERN CCC[C@@H]1CC(C)=C[C@H](C)[C@@H]1C=O 5839542 167054003 /nfs/dbraw/zinc/05/40/03/167054003.db2.gz BLTXEBUOKHGUGI-TUAOUCFPSA-N 0 0 180.291 3.204 10 30 AGEERN CCC[C@@H]1CC(C)=C[C@@H](C)[C@H]1C=O 255964793 167054043 /nfs/dbraw/zinc/05/40/43/167054043.db2.gz BLTXEBUOKHGUGI-IJLUTSLNSA-N 0 0 180.291 3.204 10 30 AGEERN CCC[C@@H]1CC(C)=C[C@H](C)[C@H]1C=O 255964794 167054292 /nfs/dbraw/zinc/05/42/92/167054292.db2.gz BLTXEBUOKHGUGI-QJPTWQEYSA-N 0 0 180.291 3.204 10 30 AGEERN CCC[C@@H]1O[C@@H]1/C=C/c1ccccc1 104836367 167055017 /nfs/dbraw/zinc/05/50/17/167055017.db2.gz YAGFMCQIZDEMKU-CCJARXIYSA-N 0 0 188.270 3.267 10 30 AGEERN CCC[C@@](C)(C#N)Nc1ccccc1 37935381 167055197 /nfs/dbraw/zinc/05/51/97/167055197.db2.gz LTUIGJRJOSDKTC-LBPRGKRZSA-N 0 0 188.274 3.181 10 30 AGEERN CCC[C@@H]1O[C@H]1/C=C/c1ccccc1 104836361 167055785 /nfs/dbraw/zinc/05/57/85/167055785.db2.gz YAGFMCQIZDEMKU-MZWKFTRPSA-N 0 0 188.270 3.267 10 30 AGEERN CCC[C@H](C#N)c1ccc(F)cc1 39209776 167060917 /nfs/dbraw/zinc/06/09/17/167060917.db2.gz SMJRFKJYVGXWGE-SNVBAGLBSA-N 0 0 177.222 3.233 10 30 AGEERN CCC[C@H](C#N)c1ccc(C)cc1 41198736 167061055 /nfs/dbraw/zinc/06/10/55/167061055.db2.gz GUFQQWOBHBNQOL-GFCCVEGCSA-N 0 0 173.259 3.402 10 30 AGEERN CCC[C@H](C#N)Nc1cccc(C)c1 37936831 167061162 /nfs/dbraw/zinc/06/11/62/167061162.db2.gz CCFDAPNKJYTLQF-GFCCVEGCSA-N 0 0 188.274 3.099 10 30 AGEERN CCC[C@H](C#N)c1cccs1 41167999 167061655 /nfs/dbraw/zinc/06/16/55/167061655.db2.gz KZBYFYWSQSLRSO-MRVPVSSYSA-N 0 0 165.261 3.155 10 30 AGEERN CCC[C@H](C)C(=O)C1=CCCC1 50325223 167061666 /nfs/dbraw/zinc/06/16/66/167061666.db2.gz BGPNIWSOQIKTKA-VIFPVBQESA-N 0 0 166.264 3.102 10 30 AGEERN CCC[C@H](C)C(=O)C1=CCCCC1 50324957 167062617 /nfs/dbraw/zinc/06/26/17/167062617.db2.gz ZJDWTKFZMDYYKU-JTQLQIEISA-N 0 0 180.291 3.492 10 30 AGEERN CCC[C@H](C#N)Nc1ccccc1C 37938051 167062712 /nfs/dbraw/zinc/06/27/12/167062712.db2.gz OLSNUZSPYIRXQS-LLVKDONJSA-N 0 0 188.274 3.099 10 30 AGEERN CCC[C@H](C#N)Nc1ccc(C)cc1 37935628 167062833 /nfs/dbraw/zinc/06/28/33/167062833.db2.gz ZXUQLGYYJCECNI-GFCCVEGCSA-N 0 0 188.274 3.099 10 30 AGEERN CCC[C@H](C)CC(C)(C)C#N 17668610 167063228 /nfs/dbraw/zinc/06/32/28/167063228.db2.gz MPCCGMAPIPYGSF-VIFPVBQESA-N 0 0 153.269 3.362 10 30 AGEERN CCC[C@H](C)C(=O)[C@@H](C#N)CC(C)C 43374915 167063746 /nfs/dbraw/zinc/06/37/46/167063746.db2.gz PVXKWMONRRMRIX-WDEREUQCSA-N 0 0 195.306 3.178 10 30 AGEERN CCC[C@H](C)C(=O)[C@H](C#N)CC(C)C 43374911 167064951 /nfs/dbraw/zinc/06/49/51/167064951.db2.gz PVXKWMONRRMRIX-QWRGUYRKSA-N 0 0 195.306 3.178 10 30 AGEERN CCC[C@H](C)Nc1ccccc1C#N 19921846 167071043 /nfs/dbraw/zinc/07/10/43/167071043.db2.gz VRQHAPPCKOTNGC-JTQLQIEISA-N 0 0 188.274 3.159 10 30 AGEERN CCC[C@H]1CC(=O)C(C)=C(C)C1 90416996 167088452 /nfs/dbraw/zinc/08/84/52/167088452.db2.gz MPMGHOVXZZZIOM-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN CCC[C@](C)(C#N)Nc1ccccc1 37935382 167090849 /nfs/dbraw/zinc/09/08/49/167090849.db2.gz LTUIGJRJOSDKTC-GFCCVEGCSA-N 0 0 188.274 3.181 10 30 AGEERN CCCc1ccc(CS)cc1 77262207 167103031 /nfs/dbraw/zinc/10/30/31/167103031.db2.gz GDUNXHYAFCUHHN-UHFFFAOYSA-N 0 0 166.289 3.069 10 30 AGEERN CCCc1ccc(C(C)(C)C#N)cc1 58520656 167103452 /nfs/dbraw/zinc/10/34/52/167103452.db2.gz IFDDDANAJDTWKR-UHFFFAOYSA-N 0 0 187.286 3.440 10 30 AGEERN CCCc1ccc([C@@H](C)C#N)cc1 37245499 167103596 /nfs/dbraw/zinc/10/35/96/167103596.db2.gz ZSYVQGXWMQAVGY-JTQLQIEISA-N 0 0 173.259 3.266 10 30 AGEERN CCCc1ccc([C@H](C)C#N)cc1 37245501 167104044 /nfs/dbraw/zinc/10/40/44/167104044.db2.gz ZSYVQGXWMQAVGY-SNVBAGLBSA-N 0 0 173.259 3.266 10 30 AGEERN CCCc1oc2ccccc2c1CC#N 255980975 167115708 /nfs/dbraw/zinc/11/57/08/167115708.db2.gz JIXUFEVPSOPKGG-UHFFFAOYSA-N 0 0 199.253 3.451 10 30 AGEERN CCOc1ccc(C#N)cc1C(C)C 71452702 167415529 /nfs/dbraw/zinc/41/55/29/167415529.db2.gz MDRQUXDBKPYCIO-UHFFFAOYSA-N 0 0 189.258 3.080 10 30 AGEERN CCOc1ccc(C(C)C)cc1C#N 36201527 167417245 /nfs/dbraw/zinc/41/72/45/167417245.db2.gz XQDSBOJGXRKOFV-UHFFFAOYSA-N 0 0 189.258 3.080 10 30 AGEERN CCS[C@@H]1CCCCC[C@H]1C#N 37156067 167435231 /nfs/dbraw/zinc/43/52/31/167435231.db2.gz ZHTUNWZDSAWYBA-VHSXEESVSA-N 0 0 183.320 3.212 10 30 AGEERN CCS[C@@H]1CCCCC[C@@H]1C#N 37156063 167436140 /nfs/dbraw/zinc/43/61/40/167436140.db2.gz ZHTUNWZDSAWYBA-NXEZZACHSA-N 0 0 183.320 3.212 10 30 AGEERN CCS[C@@H]1C[C@@H](CC)CC[C@@H]1C#N 37156042 167437714 /nfs/dbraw/zinc/43/77/14/167437714.db2.gz HPNVBIAOMQTQEZ-HBNTYKKESA-N 0 0 197.347 3.458 10 30 AGEERN CCS[C@@H]1C[C@@H](C)CC[C@@H]1C#N 37156052 167438410 /nfs/dbraw/zinc/43/84/10/167438410.db2.gz WREXKNFDKDUXKN-IVZWLZJFSA-N 0 0 183.320 3.068 10 30 AGEERN CC[C@@H](C)[C@@H](C=O)c1ccccc1 36404416 167484599 /nfs/dbraw/zinc/48/45/99/167484599.db2.gz UZFMKRLRGUFYSG-ZYHUDNBSSA-N 0 0 176.259 3.015 10 30 AGEERN CC[C@@H](C)[C@H](C=O)c1ccccc1 36404418 167491582 /nfs/dbraw/zinc/49/15/82/167491582.db2.gz UZFMKRLRGUFYSG-PWSUYJOCSA-N 0 0 176.259 3.015 10 30 AGEERN CC[C@@H](C)c1ccc(C#N)c(Cl)n1 43404744 167495630 /nfs/dbraw/zinc/49/56/30/167495630.db2.gz JOJGKPOIURPFHH-SSDOTTSWSA-N 0 0 194.665 3.120 10 30 AGEERN CC[C@@H](C)c1ccc([C@@]2(C)CO2)cc1 36156634 167495933 /nfs/dbraw/zinc/49/59/33/167495933.db2.gz BLTLYHCGVGYRHK-ZWNOBZJWSA-N 0 0 190.286 3.446 10 30 AGEERN CC[C@@H](C)c1ccccc1OCC#N 19440988 167496516 /nfs/dbraw/zinc/49/65/16/167496516.db2.gz AOTWXUCPRODJHQ-SNVBAGLBSA-N 0 0 189.258 3.102 10 30 AGEERN CC[C@@H]1CCCC[C@@H]1CCC=O 70738995 167547468 /nfs/dbraw/zinc/54/74/68/167547468.db2.gz FRMIWGORMXPVSC-GHMZBOCLSA-N 0 0 168.280 3.182 10 30 AGEERN CC[C@@H]1CCCC[C@H]1CCC=O 70739000 167549816 /nfs/dbraw/zinc/54/98/16/167549816.db2.gz FRMIWGORMXPVSC-MNOVXSKESA-N 0 0 168.280 3.182 10 30 AGEERN CC[C@@](C)(C=O)Sc1ccccc1 75597123 167575168 /nfs/dbraw/zinc/57/51/68/167575168.db2.gz BGPZPTWOOZSBCT-NSHDSACASA-N 0 0 194.299 3.146 10 30 AGEERN CC[C@H](C#N)SC1CCCCC1 43557689 167588339 /nfs/dbraw/zinc/58/83/39/167588339.db2.gz GBAXPBQPLVRBHP-SECBINFHSA-N 0 0 183.320 3.354 10 30 AGEERN CC[C@H](C#N)Oc1ccc(Cl)cc1 43557003 167588545 /nfs/dbraw/zinc/58/85/45/167588545.db2.gz BUFNHMUMLIJRJU-SECBINFHSA-N 0 0 195.649 3.021 10 30 AGEERN CC[C@H](C)Oc1cc(C)ccc1C#N 51598461 167623082 /nfs/dbraw/zinc/62/30/82/167623082.db2.gz IQXSQSVJOVHASC-JTQLQIEISA-N 0 0 189.258 3.044 10 30 AGEERN CC[C@H](C)[C@@H](C=O)c1ccccc1 36404417 167626984 /nfs/dbraw/zinc/62/69/84/167626984.db2.gz UZFMKRLRGUFYSG-CMPLNLGQSA-N 0 0 176.259 3.015 10 30 AGEERN CC[C@H](C)c1ccc(N/C=N/O)cc1 26752676 167634139 /nfs/dbraw/zinc/63/41/39/167634139.db2.gz AZLFXTDKWCBSKH-VIFPVBQESA-N 0 0 192.262 3.030 10 30 AGEERN CC[C@H](C)c1ccc([C@@H]2CO2)cc1 41199588 167634886 /nfs/dbraw/zinc/63/48/86/167634886.db2.gz ZSBCUIHKBOPWJD-CABZTGNLSA-N 0 0 176.259 3.271 10 30 AGEERN CC[C@H](C=O)c1ccc(Cl)cc1 32007634 167636096 /nfs/dbraw/zinc/63/60/96/167636096.db2.gz HDXJCGILPXLCET-MRVPVSSYSA-N 0 0 182.650 3.033 10 30 AGEERN CC[C@H](CC#N)Nc1cccc(C)c1 36678236 167638881 /nfs/dbraw/zinc/63/88/81/167638881.db2.gz PYPAWXGTYZXLLB-LLVKDONJSA-N 0 0 188.274 3.099 10 30 AGEERN CC[C@H](CC#N)Nc1ccc(C)cc1 36680087 167639374 /nfs/dbraw/zinc/63/93/74/167639374.db2.gz LZYNBLZQGYLBQS-LLVKDONJSA-N 0 0 188.274 3.099 10 30 AGEERN CC[C@H]1CCCC[C@H]1OCCCC#N 19425470 167677509 /nfs/dbraw/zinc/67/75/09/167677509.db2.gz QMQYBDHJGPYNOL-NWDGAFQWSA-N 0 0 195.306 3.276 10 30 AGEERN CC[C@H]1CCCC[C@@H]1OCCCC#N 19425466 167678996 /nfs/dbraw/zinc/67/89/96/167678996.db2.gz QMQYBDHJGPYNOL-RYUDHWBXSA-N 0 0 195.306 3.276 10 30 AGEERN CC[C@](C)(C=O)Sc1ccccc1 75597129 167701956 /nfs/dbraw/zinc/70/19/56/167701956.db2.gz BGPZPTWOOZSBCT-LLVKDONJSA-N 0 0 194.299 3.146 10 30 AGEERN CC[C@](C)(C#N)c1ccc(F)cc1 39419588 167702192 /nfs/dbraw/zinc/70/21/92/167702192.db2.gz RXPLTFIXDGQRFS-LLVKDONJSA-N 0 0 177.222 3.017 10 30 AGEERN CCc1ccc([C@H](C#N)CC)cc1 19728878 167742251 /nfs/dbraw/zinc/74/22/51/167742251.db2.gz PQTVSDYOOZSRCO-NSHDSACASA-N 0 0 173.259 3.266 10 30 AGEERN CCc1ccc2c(c1)[C@@H](C#N)C[C@H]2C 41203205 167744786 /nfs/dbraw/zinc/74/47/86/167744786.db2.gz DTSXNNLRTQQFEP-MWLCHTKSSA-N 0 0 185.270 3.363 10 30 AGEERN CCc1cccc2c(CCC#N)c[nH]c12 82384377 167751225 /nfs/dbraw/zinc/75/12/25/167751225.db2.gz MBNWHWLNCBJTHD-UHFFFAOYSA-N 0 0 198.269 3.186 10 30 AGEERN CC[C@@H](CC#N)Nc1ccc(C)cc1 36680084 167502637 /nfs/dbraw/zinc/50/26/37/167502637.db2.gz LZYNBLZQGYLBQS-NSHDSACASA-N 0 0 188.274 3.099 10 30 AGEERN CO/C=C1/CCCC[C@@H]1CCC#N 34567796 168074794 /nfs/dbraw/zinc/07/47/94/168074794.db2.gz MELWOMMUNXAPPQ-QLWWJYNRSA-N 0 0 179.263 3.011 10 30 AGEERN CO/C=C1/CCCC[C@H]1CCC#N 34567799 168075160 /nfs/dbraw/zinc/07/51/60/168075160.db2.gz MELWOMMUNXAPPQ-RGAIUGGKSA-N 0 0 179.263 3.011 10 30 AGEERN C#C[C@@H](C)Nc1ccc(C)cc1Cl 135164865 343956266 /nfs/dbraw/zinc/95/62/66/343956266.db2.gz BTLSFZDCRLXBJD-SECBINFHSA-N 0 0 193.677 3.082 10 30 AGEERN C#C[C@H](C)Nc1ccc(C)cc1Cl 135164847 343956347 /nfs/dbraw/zinc/95/63/47/343956347.db2.gz BTLSFZDCRLXBJD-VIFPVBQESA-N 0 0 193.677 3.082 10 30 AGEERN CO[C@H](C#N)c1cccc2ccccc12 34253051 168212854 /nfs/dbraw/zinc/21/28/54/168212854.db2.gz ADDDAYDOWBVRLS-CYBMUJFWSA-N 0 0 197.237 3.051 10 30 AGEERN COc1c(C)cc(CS)c(C)c1C 77296109 168224411 /nfs/dbraw/zinc/22/44/11/168224411.db2.gz BVFYWMWQOFHZEE-UHFFFAOYSA-N 0 0 196.315 3.050 10 30 AGEERN COc1cc(C(C)C)ccc1CS 77296110 168228849 /nfs/dbraw/zinc/22/88/49/168228849.db2.gz FTEVQDFGOHJCPC-UHFFFAOYSA-N 0 0 196.315 3.248 10 30 AGEERN COc1ccc(C(C)C)cc1CS 57490101 168246620 /nfs/dbraw/zinc/24/66/20/168246620.db2.gz OGZGHOSEAKWEOC-UHFFFAOYSA-N 0 0 196.315 3.248 10 30 AGEERN COc1ccc(CS)cc1C(C)C 57490096 168250937 /nfs/dbraw/zinc/25/09/37/168250937.db2.gz ADYAHUPTKGRRLK-UHFFFAOYSA-N 0 0 196.315 3.248 10 30 AGEERN O=C1C=C([C@@H]2C[C@@H]2c2ccccc2)CC1 135401001 343961215 /nfs/dbraw/zinc/96/12/15/343961215.db2.gz IRTNVNKEJLHQQW-KGLIPLIRSA-N 0 0 198.265 3.079 10 30 AGEERN CSc1ccc(/C=C/C(C)=O)cc1 26836775 168309364 /nfs/dbraw/zinc/30/93/64/168309364.db2.gz WPEICAJTXGCMOO-ONEGZZNKSA-N 0 0 192.283 3.011 10 30 AGEERN CSc1cccc(SC)c1C#N 75598393 168313348 /nfs/dbraw/zinc/31/33/48/168313348.db2.gz IKYYTPSPGXSHMT-UHFFFAOYSA-N 0 0 195.312 3.002 10 30 AGEERN C[C@@H](C#N)C12CC3CC(CC(C3)C1)C2 37245417 168319099 /nfs/dbraw/zinc/31/90/99/168319099.db2.gz CFVRENFYMWLAOB-TWJXAIAZSA-N 0 0 189.302 3.362 10 30 AGEERN C[C@@H](C#N)CSc1ccccc1F 36668407 168322120 /nfs/dbraw/zinc/32/21/20/168322120.db2.gz UEGBVNMCGMUNHN-QMMMGPOBSA-N 0 0 195.262 3.077 10 30 AGEERN C[C@@H](C#N)CSCc1ccccc1 36668321 168322505 /nfs/dbraw/zinc/32/25/05/168322505.db2.gz LIJYCOVUYGHQSI-JTQLQIEISA-N 0 0 191.299 3.079 10 30 AGEERN C[C@@H](C#N)CSC1CCCCC1 37685567 168322658 /nfs/dbraw/zinc/32/26/58/168322658.db2.gz ZNYJZSPUGWPKFB-VIFPVBQESA-N 0 0 183.320 3.212 10 30 AGEERN C[C@@H](C#N)CSc1ccc(F)cc1 36668394 168322923 /nfs/dbraw/zinc/32/29/23/168322923.db2.gz NXRRKHMSBQATPM-QMMMGPOBSA-N 0 0 195.262 3.077 10 30 AGEERN C[C@@H](C#N)Nc1ccc2ccccc2c1 50499381 168323480 /nfs/dbraw/zinc/32/34/80/168323480.db2.gz JFABUSPJANWDJL-JTQLQIEISA-N 0 0 196.253 3.164 10 30 AGEERN C[C@@H](C#N)c1cc2ccccc2o1 37245527 168323488 /nfs/dbraw/zinc/32/34/88/168323488.db2.gz LKXWGQKHOCJBFN-QMMMGPOBSA-N 0 0 171.199 3.060 10 30 AGEERN C[C@@H](C#N)c1ccc(Cl)s1 41062083 168323573 /nfs/dbraw/zinc/32/35/73/168323573.db2.gz AJMKJFZHVARLHD-YFKPBYRVSA-N 0 0 171.652 3.029 10 30 AGEERN C[C@@H](C#N)c1ccc(C(F)(F)F)cc1 37245616 168323594 /nfs/dbraw/zinc/32/35/94/168323594.db2.gz AAZNHPRPIMRMMI-ZETCQYMHSA-N 0 0 199.175 3.332 10 30 AGEERN C[C@@H](C#N)c1cccc2ccccc12 6020015 168323875 /nfs/dbraw/zinc/32/38/75/168323875.db2.gz VQRBAFPBJMOCCK-JTQLQIEISA-N 0 0 181.238 3.467 10 30 AGEERN C[C@@H](C#N)Nc1cccc2ccccc12 47826253 168323910 /nfs/dbraw/zinc/32/39/10/168323910.db2.gz WFUOBBAFWGYTOO-JTQLQIEISA-N 0 0 196.253 3.164 10 30 AGEERN C[C@@H](C#N)c1ccc2c(c1)CCCC2 19728856 168323961 /nfs/dbraw/zinc/32/39/61/168323961.db2.gz DCDOAWHHNUILHP-JTQLQIEISA-N 0 0 185.270 3.192 10 30 AGEERN C[C@@H](C#N)Oc1cccc2ccccc12 1606002 168323975 /nfs/dbraw/zinc/32/39/75/168323975.db2.gz IOUJSARVAFXOBT-JTQLQIEISA-N 0 0 197.237 3.131 10 30 AGEERN C[C@@H](C#N)Oc1ccc2ccccc2c1 11834614 168324502 /nfs/dbraw/zinc/32/45/02/168324502.db2.gz OBPKUMUCXALVJH-JTQLQIEISA-N 0 0 197.237 3.131 10 30 AGEERN C[C@@H](C#N)c1ccc2ccccc2c1 34827713 168324550 /nfs/dbraw/zinc/32/45/50/168324550.db2.gz DSFKHFMINARDFV-JTQLQIEISA-N 0 0 181.238 3.467 10 30 AGEERN C[C@@H](C#N)c1ccccc1C(F)(F)F 37245575 168324573 /nfs/dbraw/zinc/32/45/73/168324573.db2.gz FLCJXSZFOPPYFU-ZETCQYMHSA-N 0 0 199.175 3.332 10 30 AGEERN C[C@@H](C=O)c1ccc(C(C)(C)C)cc1 1063078 168330705 /nfs/dbraw/zinc/33/07/05/168330705.db2.gz SNOVXNPIRUDJNG-JTQLQIEISA-N 0 0 190.286 3.287 10 30 AGEERN C[C@@H](C=O)CC1=CCCCCCC1 38647948 168331397 /nfs/dbraw/zinc/33/13/97/168331397.db2.gz KEEMHCSHXIQTKW-LLVKDONJSA-N 0 0 180.291 3.492 10 30 AGEERN C[C@@H](CC#N)CCc1ccccc1 6036492 168331417 /nfs/dbraw/zinc/33/14/17/168331417.db2.gz UIHGITHJVWASPE-LLVKDONJSA-N 0 0 173.259 3.169 10 30 AGEERN C[C@@H](CC#N)C1CCCCC1 36466244 168331944 /nfs/dbraw/zinc/33/19/44/168331944.db2.gz UAZVBKVLXSUGTK-VIFPVBQESA-N 0 0 151.253 3.116 10 30 AGEERN C[C@@H](C=O)CC1=C[C@H](C)CC1(C)C 38647986 168331992 /nfs/dbraw/zinc/33/19/92/168331992.db2.gz XEDQNLKJECJKGT-VHSXEESVSA-N 0 0 180.291 3.204 10 30 AGEERN C[C@@H](C=O)C[C@@H](C)c1ccccc1 44076019 168332197 /nfs/dbraw/zinc/33/21/97/168332197.db2.gz SBARTDSOCPVUPU-GHMZBOCLSA-N 0 0 176.259 3.015 10 30 AGEERN C[C@@H](C=O)Cc1cccc2ccccc12 6202010 168332333 /nfs/dbraw/zinc/33/23/33/168332333.db2.gz RZTRQNRBKAAPDM-LLVKDONJSA-N 0 0 198.265 3.217 10 30 AGEERN C[C@@H](CC#N)Nc1cccc(Cl)c1 32009117 168333279 /nfs/dbraw/zinc/33/32/79/168333279.db2.gz YCZDUHSYPSDHRI-QMMMGPOBSA-N 0 0 194.665 3.054 10 30 AGEERN C[C@@H](CC#N)Sc1cccs1 48247795 168333785 /nfs/dbraw/zinc/33/37/85/168333785.db2.gz NXJRKDAHRYIIEB-ZETCQYMHSA-N 0 0 183.301 3.142 10 30 AGEERN C[C@@H](CC#N)Sc1ccc(F)cc1 48247663 168333846 /nfs/dbraw/zinc/33/38/46/168333846.db2.gz WSQHMGVKMLXIAF-QMMMGPOBSA-N 0 0 195.262 3.220 10 30 AGEERN C[C@@H](CC#N)Sc1ccccc1 38996050 168333952 /nfs/dbraw/zinc/33/39/52/168333952.db2.gz HKTRZRLEYNVVRV-VIFPVBQESA-N 0 0 177.272 3.081 10 30 AGEERN C[C@@H](CC#N)SC1CCCCC1 34414096 168333975 /nfs/dbraw/zinc/33/39/75/168333975.db2.gz DGXBQNHCBDNTEK-VIFPVBQESA-N 0 0 183.320 3.354 10 30 AGEERN C[C@@H](CC#N)Sc1ccccc1F 48247629 168334006 /nfs/dbraw/zinc/33/40/06/168334006.db2.gz BPRSKERFYRWWPM-QMMMGPOBSA-N 0 0 195.262 3.220 10 30 AGEERN C[C@@H](CC#N)Nc1ccc(Cl)cc1 32009120 168334535 /nfs/dbraw/zinc/33/45/35/168334535.db2.gz HGGFRKFXAPTJGO-QMMMGPOBSA-N 0 0 194.665 3.054 10 30 AGEERN C[C@@H](CCC#N)c1ccccc1 75544168 168336990 /nfs/dbraw/zinc/33/69/90/168336990.db2.gz OHJHONYMEXPATE-JTQLQIEISA-N 0 0 159.232 3.094 10 30 AGEERN C[C@@H](CCC#N)C1CCCC1 39111498 168338287 /nfs/dbraw/zinc/33/82/87/168338287.db2.gz DMYRODGWGFMICN-VIFPVBQESA-N 0 0 151.253 3.116 10 30 AGEERN C[C@@H](CCC=O)CC(C)(C)C 43502338 168338307 /nfs/dbraw/zinc/33/83/07/168338307.db2.gz BLBLHLWUXKDPKZ-VIFPVBQESA-N 0 0 156.269 3.038 10 30 AGEERN C[C@@H](CC=O)c1ccccc1Cl 75576162 168338377 /nfs/dbraw/zinc/33/83/77/168338377.db2.gz ALCBMHUTQJTBOH-QMMMGPOBSA-N 0 0 182.650 3.033 10 30 AGEERN C[C@@H](C[C@@H](C)C=O)c1ccccc1 44076025 168353065 /nfs/dbraw/zinc/35/30/65/168353065.db2.gz SBARTDSOCPVUPU-MNOVXSKESA-N 0 0 176.259 3.015 10 30 AGEERN C[C@@H](SCC#N)c1ccccc1 58254583 168402482 /nfs/dbraw/zinc/40/24/82/168402482.db2.gz YVXLVHNKWLKNOT-SECBINFHSA-N 0 0 177.272 3.004 10 30 AGEERN C[C@@H](OCCCC#N)c1ccccc1 19483053 168402555 /nfs/dbraw/zinc/40/25/55/168402555.db2.gz MZFTZMTWAMOIPR-LLVKDONJSA-N 0 0 189.258 3.068 10 30 AGEERN C[C@@H](S)c1ccccc1CS 39120361 168402762 /nfs/dbraw/zinc/40/27/62/168402762.db2.gz JVVKEOZLOMAVFP-SSDOTTSWSA-N 0 0 184.329 3.107 10 30 AGEERN C[C@@H]1CCCC2=CC(=O)CC[C@@]21C 38171654 168413458 /nfs/dbraw/zinc/41/34/58/168413458.db2.gz ISBAIEHOYPJLFM-BXKDBHETSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@H]1CCCC[C@H]1OCCCCC#N 49579526 168416875 /nfs/dbraw/zinc/41/68/75/168416875.db2.gz DJSAOUHDPDVZGG-VXGBXAGGSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@@H]1CCCC[C@@H]1OCCCCC#N 49579524 168417984 /nfs/dbraw/zinc/41/79/84/168417984.db2.gz DJSAOUHDPDVZGG-NEPJUHHUSA-N 0 0 195.306 3.276 10 30 AGEERN C[C@@H]1C[C@@H](OCCC#N)CC(C)(C)C1 34958250 168469138 /nfs/dbraw/zinc/46/91/38/168469138.db2.gz SNDAMCDUPKLSDU-GHMZBOCLSA-N 0 0 195.306 3.131 10 30 AGEERN C[C@@H]1C[C@H](C#N)c2cc(Cl)ccc21 41205799 168473237 /nfs/dbraw/zinc/47/32/37/168473237.db2.gz OOLKFGVFKDODTO-HTQZYQBOSA-N 0 0 191.661 3.454 10 30 AGEERN C[C@@]1(C=O)CCC[C@@H]1c1ccccc1 75578783 168500144 /nfs/dbraw/zinc/50/01/44/168500144.db2.gz RRUDDFLEYNCYOJ-OLZOCXBDSA-N 0 0 188.270 3.159 10 30 AGEERN C[C@@]12CCCC[C@H]1C(=O)C=C(Cl)C2 62720589 168506540 /nfs/dbraw/zinc/50/65/40/168506540.db2.gz LIBGQCCAIOEBEQ-ONGXEEELSA-N 0 0 198.693 3.278 10 30 AGEERN C[C@H](C#N)CSC1CCCCC1 37685565 168509839 /nfs/dbraw/zinc/50/98/39/168509839.db2.gz ZNYJZSPUGWPKFB-SECBINFHSA-N 0 0 183.320 3.212 10 30 AGEERN C[C@H](C#N)CSc1ccc(F)cc1 36668392 168510059 /nfs/dbraw/zinc/51/00/59/168510059.db2.gz NXRRKHMSBQATPM-MRVPVSSYSA-N 0 0 195.262 3.077 10 30 AGEERN C[C@H](C#N)c1cc2ccccc2o1 37245529 168512422 /nfs/dbraw/zinc/51/24/22/168512422.db2.gz LKXWGQKHOCJBFN-MRVPVSSYSA-N 0 0 171.199 3.060 10 30 AGEERN C[C@H](C#N)c1cccc2ccccc12 6032430 168512475 /nfs/dbraw/zinc/51/24/75/168512475.db2.gz VQRBAFPBJMOCCK-SNVBAGLBSA-N 0 0 181.238 3.467 10 30 AGEERN C[C@H](C=O)C[C@H](C)c1ccccc1 44076022 168518064 /nfs/dbraw/zinc/51/80/64/168518064.db2.gz SBARTDSOCPVUPU-QWRGUYRKSA-N 0 0 176.259 3.015 10 30 AGEERN C[C@H](C=O)C[C@@H](C)c1ccccc1 2582082 168519049 /nfs/dbraw/zinc/51/90/49/168519049.db2.gz SBARTDSOCPVUPU-WDEREUQCSA-N 0 0 176.259 3.015 10 30 AGEERN C[C@H](C=O)CC1=CCCCCCC1 38647946 168519053 /nfs/dbraw/zinc/51/90/53/168519053.db2.gz KEEMHCSHXIQTKW-NSHDSACASA-N 0 0 180.291 3.492 10 30 AGEERN C[C@H](C=O)CC1=C[C@@H](C)CC1(C)C 38647991 168519250 /nfs/dbraw/zinc/51/92/50/168519250.db2.gz XEDQNLKJECJKGT-ZJUUUORDSA-N 0 0 180.291 3.204 10 30 AGEERN C[C@H](CC#N)SC1CCCCC1 34414098 168521276 /nfs/dbraw/zinc/52/12/76/168521276.db2.gz DGXBQNHCBDNTEK-SECBINFHSA-N 0 0 183.320 3.354 10 30 AGEERN C[C@H](CC#N)Sc1cccs1 48247798 168521759 /nfs/dbraw/zinc/52/17/59/168521759.db2.gz NXJRKDAHRYIIEB-SSDOTTSWSA-N 0 0 183.301 3.142 10 30 AGEERN C[C@H](CC=O)c1ccccc1Cl 75576163 168522167 /nfs/dbraw/zinc/52/21/67/168522167.db2.gz ALCBMHUTQJTBOH-MRVPVSSYSA-N 0 0 182.650 3.033 10 30 AGEERN C[C@H](SCC#N)c1ccccc1 58254580 168589461 /nfs/dbraw/zinc/58/94/61/168589461.db2.gz YVXLVHNKWLKNOT-VIFPVBQESA-N 0 0 177.272 3.004 10 30 AGEERN C[C@H](S)c1ccccc1CS 39120360 168589915 /nfs/dbraw/zinc/58/99/15/168589915.db2.gz JVVKEOZLOMAVFP-ZETCQYMHSA-N 0 0 184.329 3.107 10 30 AGEERN C[C@H]1CCCC2=CC(=O)CC[C@]21C 38171653 168598107 /nfs/dbraw/zinc/59/81/07/168598107.db2.gz ISBAIEHOYPJLFM-CABZTGNLSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1c(Cl)cccc1CCC#N 36203798 168711428 /nfs/dbraw/zinc/71/14/28/168711428.db2.gz SRAUYYFWIBRFDW-UHFFFAOYSA-N 0 0 179.650 3.105 10 30 AGEERN Cc1cc(C)c2c(c1)[C@H](C#N)CCC2 41203184 168741322 /nfs/dbraw/zinc/74/13/22/168741322.db2.gz YAADUEUUVNHMGA-NSHDSACASA-N 0 0 185.270 3.247 10 30 AGEERN Cc1cc(C)c2c(c1)[C@@H](C#N)C[C@H]2C 41203217 168741447 /nfs/dbraw/zinc/74/14/47/168741447.db2.gz IOEDWDXOYZHMTR-GHMZBOCLSA-N 0 0 185.270 3.418 10 30 AGEERN Cc1cc(C)cc(N[C@H](C)CC#N)c1 32008118 168745093 /nfs/dbraw/zinc/74/50/93/168745093.db2.gz BEKJQNSZFRWLEV-LLVKDONJSA-N 0 0 188.274 3.018 10 30 AGEERN Cc1cc(C)cc(NC(C)(C)C#N)c1 58520745 168745208 /nfs/dbraw/zinc/74/52/08/168745208.db2.gz HPKNTWYVRNBHOD-UHFFFAOYSA-N 0 0 188.274 3.018 10 30 AGEERN Cc1cc(OC(C)(C)C)ccc1C#N 75847060 168775323 /nfs/dbraw/zinc/77/53/23/168775323.db2.gz ICDJEHYWFDLLOL-UHFFFAOYSA-N 0 0 189.258 3.044 10 30 AGEERN Cc1cc(OCC#N)ccc1C(C)C 11834378 168776604 /nfs/dbraw/zinc/77/66/04/168776604.db2.gz OZUGPYKUDNWCDN-UHFFFAOYSA-N 0 0 189.258 3.021 10 30 AGEERN Cc1cc([C@@H](C#N)C2CC2)ccc1F 19728964 168777349 /nfs/dbraw/zinc/77/73/49/168777349.db2.gz VWKIJJUDFZDZJU-NSHDSACASA-N 0 0 189.233 3.151 10 30 AGEERN Cc1cc([C@H](C#N)C2CC2)ccc1F 19728965 168781589 /nfs/dbraw/zinc/78/15/89/168781589.db2.gz VWKIJJUDFZDZJU-LLVKDONJSA-N 0 0 189.233 3.151 10 30 AGEERN Cc1ccc(/N=C/c2ccccn2)cc1 17158394 168797747 /nfs/dbraw/zinc/79/77/47/168797747.db2.gz LYPDXWBRSLBCSS-XNTDXEJSSA-N 0 0 196.253 3.141 10 30 AGEERN Cc1ccc(/N=C/c2cccnc2)cc1 571253 168797925 /nfs/dbraw/zinc/79/79/25/168797925.db2.gz NUMMURHAJQGWSX-XNTDXEJSSA-N 0 0 196.253 3.141 10 30 AGEERN Cc1ccc(C(C)C)cc1OCC#N 37975760 168802559 /nfs/dbraw/zinc/80/25/59/168802559.db2.gz DFJWVFMFEDEOQB-UHFFFAOYSA-N 0 0 189.258 3.021 10 30 AGEERN Cc1ccc(C)c(C2=CC(=O)CC2)c1 77272880 168804006 /nfs/dbraw/zinc/80/40/06/168804006.db2.gz IRPIOMPYNANSLE-UHFFFAOYSA-N 0 0 186.254 3.050 10 30 AGEERN Cc1ccc(C)c(CC(C)(C)C#N)c1 49804166 168804488 /nfs/dbraw/zinc/80/44/88/168804488.db2.gz KYLNKRJBYYYSLS-UHFFFAOYSA-N 0 0 187.286 3.396 10 30 AGEERN Cc1ccc(C)c(NC(C)(C)C#N)c1 58520743 168805574 /nfs/dbraw/zinc/80/55/74/168805574.db2.gz MQUSRDLRLIYCRX-UHFFFAOYSA-N 0 0 188.274 3.018 10 30 AGEERN Cc1ccc(C)c([C@@H](C#N)C2CC2)c1 19728952 168806013 /nfs/dbraw/zinc/80/60/13/168806013.db2.gz XQERFLJHHCIBJG-ZDUSSCGKSA-N 0 0 185.270 3.321 10 30 AGEERN Cc1ccc(C)c([C@H](C=O)C(C)C)c1 32008295 168806032 /nfs/dbraw/zinc/80/60/32/168806032.db2.gz BZJAKVAVXBQMEO-CYBMUJFWSA-N 0 0 190.286 3.242 10 30 AGEERN Cc1ccc(C)c(OCCCS)c1 19803971 168806047 /nfs/dbraw/zinc/80/60/47/168806047.db2.gz GRXKALBSXSUAQN-UHFFFAOYSA-N 0 0 196.315 3.002 10 30 AGEERN Cc1ccc(C2=CC(=O)CC2)c(C)c1 77272883 168809142 /nfs/dbraw/zinc/80/91/42/168809142.db2.gz JZOALHXYHWPOSN-UHFFFAOYSA-N 0 0 186.254 3.050 10 30 AGEERN Cc1ccc(Cc2ccc(C#N)o2)cc1 40539036 168817573 /nfs/dbraw/zinc/81/75/73/168817573.db2.gz SAYHOJPWMBBGEW-UHFFFAOYSA-N 0 0 197.237 3.051 10 30 AGEERN Cc1ccc(Cl)cc1CCC#N 36203801 168819432 /nfs/dbraw/zinc/81/94/32/168819432.db2.gz YUUVORRHYHWNIT-UHFFFAOYSA-N 0 0 179.650 3.105 10 30 AGEERN Cc1ccc(O)c2c1[C@@H](C)C[C@H]2S 20476507 168829549 /nfs/dbraw/zinc/82/95/49/168829549.db2.gz MDCBFUJJCQRQPI-IONNQARKSA-N 0 0 194.299 3.179 10 30 AGEERN Cc1ccc(OCCCCC#N)cc1 36240744 168831249 /nfs/dbraw/zinc/83/12/49/168831249.db2.gz QJISAJYOTGTOOA-UHFFFAOYSA-N 0 0 189.258 3.068 10 30 AGEERN Cc1ccc(SCCC#N)c(C)c1 19847606 168833073 /nfs/dbraw/zinc/83/30/73/168833073.db2.gz HDDGKLATWYPHFS-UHFFFAOYSA-N 0 0 191.299 3.309 10 30 AGEERN Cc1ccc(S[C@H](C)CC#N)cc1 48247621 168833419 /nfs/dbraw/zinc/83/34/19/168833419.db2.gz YREFDXPCXVQMDS-SNVBAGLBSA-N 0 0 191.299 3.389 10 30 AGEERN Cc1ccc([C@@H](C#N)C2CC2)cc1C 19728950 168833628 /nfs/dbraw/zinc/83/36/28/168833628.db2.gz RGVLBCBPAFQXDG-ZDUSSCGKSA-N 0 0 185.270 3.321 10 30 AGEERN Cc1ccc([C@@H](C=O)C(C)C)c(C)c1 41205078 168835623 /nfs/dbraw/zinc/83/56/23/168835623.db2.gz VOFFISJYFPKCGS-ZDUSSCGKSA-N 0 0 190.286 3.242 10 30 AGEERN Cc1ccc([C@H](C=O)C(C)C)c(C)c1 41205079 168840949 /nfs/dbraw/zinc/84/09/49/168840949.db2.gz VOFFISJYFPKCGS-CYBMUJFWSA-N 0 0 190.286 3.242 10 30 AGEERN Cc1ccc2c(C#N)cc(C)cc2c1 1038979 168846640 /nfs/dbraw/zinc/84/66/40/168846640.db2.gz PTUQMGALBHQZIF-UHFFFAOYSA-N 0 0 181.238 3.328 10 30 AGEERN Cc1ccc2c(c1)[C@@H](C=O)CC[C@@H]2C 75578775 168849820 /nfs/dbraw/zinc/84/98/20/168849820.db2.gz WGZHFEIZFQVFFL-WDEREUQCSA-N 0 0 188.270 3.175 10 30 AGEERN Cc1ccc2c(c1)[C@@H](C#N)C[C@@H]2C 41168456 168850141 /nfs/dbraw/zinc/85/01/41/168850141.db2.gz HBNFPANQUXDDFS-VHSXEESVSA-N 0 0 171.243 3.109 10 30 AGEERN Cc1ccc2cc(CC#N)ccc2c1 75575714 168853301 /nfs/dbraw/zinc/85/33/01/168853301.db2.gz MZBXTJHQWBYBAL-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN Cc1ccc2oc(C#N)c(C3CC3)c2c1 52068722 168856456 /nfs/dbraw/zinc/85/64/56/168856456.db2.gz NKFYRRMZQDDFHE-UHFFFAOYSA-N 0 0 197.237 3.490 10 30 AGEERN Cc1cccc(C(=O)C2=CCCC2)c1 50325111 168860780 /nfs/dbraw/zinc/86/07/80/168860780.db2.gz PGSZWMVPKHYGKV-UHFFFAOYSA-N 0 0 186.254 3.288 10 30 AGEERN Cc1cccc(S[C@@H](C)CC#N)c1 40696162 168872240 /nfs/dbraw/zinc/87/22/40/168872240.db2.gz CDZBJVZRQYBPSV-JTQLQIEISA-N 0 0 191.299 3.389 10 30 AGEERN Cc1cccc(SC[C@@H](C)C#N)c1 40696096 168873139 /nfs/dbraw/zinc/87/31/39/168873139.db2.gz HFJMAYKAORJHFD-JTQLQIEISA-N 0 0 191.299 3.247 10 30 AGEERN Cc1cccc2c(C#N)c(Cl)[nH]c12 71465221 168876593 /nfs/dbraw/zinc/87/65/93/168876593.db2.gz LNVKJYOGTLLSKX-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN Cc1nc2c(C#N)cccc2c(C)c1C 26441175 168953081 /nfs/dbraw/zinc/95/30/81/168953081.db2.gz MZSCXPUGTSFFOB-UHFFFAOYSA-N 0 0 196.253 3.032 10 30 AGEERN C=CCC1=Cc2ccccc2C1 136248852 343978039 /nfs/dbraw/zinc/97/80/39/343978039.db2.gz FOMZCGLMNAIXKD-UHFFFAOYSA-N 0 0 156.228 3.202 10 30 AGEERN Cc1occc1C(=O)C1=CCCCC1 50324987 169008546 /nfs/dbraw/zinc/00/85/46/169008546.db2.gz AEYVGCUKQOFRRW-UHFFFAOYSA-N 0 0 190.242 3.271 10 30 AGEERN Cc1oc2ccc(C#N)cc2c1Cl 75580409 169009388 /nfs/dbraw/zinc/00/93/88/169009388.db2.gz LXEJOBQCFGYWDG-UHFFFAOYSA-N 0 0 191.617 3.266 10 30 AGEERN Cc1sc2ccc(C#N)cc2c1C 976693 169014378 /nfs/dbraw/zinc/01/43/78/169014378.db2.gz MYWCXHGDFQZGTO-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN Cc1sc2cc(C#N)ccc2c1C 83276967 169015414 /nfs/dbraw/zinc/01/54/14/169015414.db2.gz JKWUDDGEXXBIHU-UHFFFAOYSA-N 0 0 187.267 3.390 10 30 AGEERN Cn1cc(-c2ccccc2)c(N=[N+]=[N-])n1 39435729 169035336 /nfs/dbraw/zinc/03/53/36/169035336.db2.gz OVDBXNIJSBLJMM-UHFFFAOYSA-N 0 0 199.217 3.029 10 30 AGEERN FC(F)C#CSCc1ccccc1 35569191 169074071 /nfs/dbraw/zinc/07/40/71/169074071.db2.gz ATRJWZDCSLBLEU-UHFFFAOYSA-N 0 0 198.237 3.146 10 30 AGEERN Fc1ccc(/N=C/c2ccco2)cc1 571216 169081879 /nfs/dbraw/zinc/08/18/79/169081879.db2.gz VBDKWOFAAZNWMD-MDWZMJQESA-N 0 0 189.189 3.169 10 30 AGEERN Fc1ccc(N=Cc2ccco2)cc1 256005917 169083717 /nfs/dbraw/zinc/08/37/17/169083717.db2.gz VBDKWOFAAZNWMD-UHFFFAOYSA-N 0 0 189.189 3.169 10 30 AGEERN Fc1cccc(C#Cc2ccccc2)c1 59803941 169085822 /nfs/dbraw/zinc/08/58/22/169085822.db2.gz MFQJBZKCLCCYIJ-UHFFFAOYSA-N 0 0 196.224 3.226 10 30 AGEERN N#CCCc1ccc2c(c1)CCCC2 82529892 169094795 /nfs/dbraw/zinc/09/47/95/169094795.db2.gz ZGZIPPULNCNLAJ-UHFFFAOYSA-N 0 0 185.270 3.022 10 30 AGEERN N#CCCc1cccc2ccccc12 39593499 169095200 /nfs/dbraw/zinc/09/52/00/169095200.db2.gz HNBZXKNEDKNOBW-UHFFFAOYSA-N 0 0 181.238 3.296 10 30 AGEERN N#CCCc1cc2ccccc2s1 75577891 169095393 /nfs/dbraw/zinc/09/53/93/169095393.db2.gz ULCCEPGSWUSPMV-UHFFFAOYSA-N 0 0 187.267 3.357 10 30 AGEERN N#CCCc1ccccc1C(F)(F)F 39593494 169095559 /nfs/dbraw/zinc/09/55/59/169095559.db2.gz YTIDZRYAYMGUPK-UHFFFAOYSA-N 0 0 199.175 3.162 10 30 AGEERN N#CC[C@@H](c1ccccc1)C1CC1 71494526 169100372 /nfs/dbraw/zinc/10/03/72/169100372.db2.gz WIQNNZRXOVWSRS-LBPRGKRZSA-N 0 0 171.243 3.094 10 30 AGEERN N#CCSCc1cccc(Cl)c1 58254548 169101220 /nfs/dbraw/zinc/10/12/20/169101220.db2.gz JKYAMDYIHYGQNA-UHFFFAOYSA-N 0 0 197.690 3.097 10 30 AGEERN N#CCc1ccc(-c2ccco2)cc1 16947438 169101864 /nfs/dbraw/zinc/10/18/64/169101864.db2.gz UDMKDCOJNJVVON-UHFFFAOYSA-N 0 0 183.210 3.013 10 30 AGEERN N#CCc1ccc(-c2cccs2)cc1 16946612 169101926 /nfs/dbraw/zinc/10/19/26/169101926.db2.gz PDXABPWXCLRAJR-UHFFFAOYSA-N 0 0 199.278 3.481 10 30 AGEERN N#CC[C@H](c1ccccc1)C1CC1 71494525 169102131 /nfs/dbraw/zinc/10/21/31/169102131.db2.gz WIQNNZRXOVWSRS-GFCCVEGCSA-N 0 0 171.243 3.094 10 30 AGEERN N#CCc1ccc(-c2ccsc2)cc1 16946615 169102171 /nfs/dbraw/zinc/10/21/71/169102171.db2.gz ZGWSBZQVHPJFNR-UHFFFAOYSA-N 0 0 199.278 3.481 10 30 AGEERN N#CCc1cc(-c2ccccc2)cs1 47212127 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CC/C=C\C(=O)c1ccc(C)cc1 21994222 171041202 /nfs/dbraw/zinc/04/12/02/171041202.db2.gz RYVUHDVTDBWYBX-PLNGDYQASA-N 0 0 174.243 3.144 10 30 AGEERN CC(C)=CCC/C(C)=C/CC=O 38234186 171044217 /nfs/dbraw/zinc/04/42/17/171044217.db2.gz AEMBVQYDXXTMIH-DHZHZOJOSA-N 0 0 166.264 3.268 10 30 AGEERN C=CCCCC[C@@H](O)C(C)(C)C 38434044 171044532 /nfs/dbraw/zinc/04/45/32/171044532.db2.gz DRMXLXFKZYWIIW-SNVBAGLBSA-N 0 0 170.296 3.140 10 30 AGEERN CC(=O)/C=C/c1ccc2ccccc2c1 26837734 171045880 /nfs/dbraw/zinc/04/58/80/171045880.db2.gz ANSMNUDVLLXIEM-VOTSOKGWSA-N 0 0 196.249 3.442 10 30 AGEERN O=C1C=C(c2ccccc2Cl)CC1 32008626 171049565 /nfs/dbraw/zinc/04/95/65/171049565.db2.gz KUZYZHMJZDFNMT-UHFFFAOYSA-N 0 0 192.645 3.086 10 30 AGEERN O=C1C=C(c2cccc(Cl)c2)CC1 32008627 171049609 /nfs/dbraw/zinc/04/96/09/171049609.db2.gz COBNIHLXRXPIJT-UHFFFAOYSA-N 0 0 192.645 3.086 10 30 AGEERN O=C1C=C(c2ccc(Cl)cc2)CC1 32008629 171049775 /nfs/dbraw/zinc/04/97/75/171049775.db2.gz DVAALSPSSJCMIY-UHFFFAOYSA-N 0 0 192.645 3.086 10 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186.663 3.004 10 30 AGEERN CC(C)(C)SCCCCS 34449411 171055700 /nfs/dbraw/zinc/05/57/00/171055700.db2.gz UULOITQAQNXETE-UHFFFAOYSA-N 0 0 178.366 3.228 10 30 AGEERN CC(C)(C)C(=O)C1=CCCCC1 34617976 171056746 /nfs/dbraw/zinc/05/67/46/171056746.db2.gz IQSNBAPCLIPCGG-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=CCC#CCCCCC 67732005 171057041 /nfs/dbraw/zinc/05/70/41/171057041.db2.gz VIHLRKUNALRENO-UHFFFAOYSA-N 0 0 136.238 3.146 10 30 AGEERN CCCCCCCC(=O)C(F)(F)F 34803444 171057229 /nfs/dbraw/zinc/05/72/29/171057229.db2.gz NDQOKFMZSIKVBG-UHFFFAOYSA-N 0 0 196.212 3.478 10 30 AGEERN C=C[C@@](C#N)(CC)c1ccccc1 36436939 171060886 /nfs/dbraw/zinc/06/08/86/171060886.db2.gz ODLHEGNSTNTYEG-LBPRGKRZSA-N 0 0 171.243 3.044 10 30 AGEERN C=C[C@](C#N)(CC)c1ccccc1 36436940 171060976 /nfs/dbraw/zinc/06/09/76/171060976.db2.gz ODLHEGNSTNTYEG-GFCCVEGCSA-N 0 0 171.243 3.044 10 30 AGEERN CC(C)=CC1=CC(=O)c2ccccc21 36466689 171061508 /nfs/dbraw/zinc/06/15/08/171061508.db2.gz WPVWLPSMACWOGN-UHFFFAOYSA-N 0 0 184.238 3.233 10 30 AGEERN Cc1ccccc1SC[C@H](C)C#N 37665751 171065693 /nfs/dbraw/zinc/06/56/93/171065693.db2.gz VGEHZNFLRVQEEE-SECBINFHSA-N 0 0 191.299 3.247 10 30 AGEERN Cc1ccccc1SC[C@@H](C)C#N 37665750 171065879 /nfs/dbraw/zinc/06/58/79/171065879.db2.gz VGEHZNFLRVQEEE-VIFPVBQESA-N 0 0 191.299 3.247 10 30 AGEERN C#CCCCOc1cc(C)ccc1C 75421163 171066998 /nfs/dbraw/zinc/06/69/98/171066998.db2.gz GFJHEEQQTPBUKE-UHFFFAOYSA-N 0 0 188.270 3.096 10 30 AGEERN C#CCCCOc1ccc(C)c(C)c1 75421167 171067211 /nfs/dbraw/zinc/06/72/11/171067211.db2.gz BYVXMGABQDUZRY-UHFFFAOYSA-N 0 0 188.270 3.096 10 30 AGEERN C#CCCCOc1cccc(Cl)c1 75421171 171067242 /nfs/dbraw/zinc/06/72/42/171067242.db2.gz FQYONQVEKICDLZ-UHFFFAOYSA-N 0 0 194.661 3.132 10 30 AGEERN SCCCc1ccc(Cl)cc1 38251528 171068340 /nfs/dbraw/zinc/06/83/40/171068340.db2.gz VJVHONSNFFQFHM-UHFFFAOYSA-N 0 0 186.707 3.202 10 30 AGEERN C/C=C/C(=O)C(=C(C)C)C(C)C 38633936 171069975 /nfs/dbraw/zinc/06/99/75/171069975.db2.gz OBKOUVQSHQKPBW-VOTSOKGWSA-N 0 0 166.264 3.124 10 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AGEERN CC1(C)[C@H](C#N)[C@@H]1C=C(Cl)Cl 39333679 171078972 /nfs/dbraw/zinc/07/89/72/171078972.db2.gz HFUWHULRJBGIQJ-NTSWFWBYSA-N 0 0 190.073 3.101 10 30 AGEERN N#CCCCc1ccc(Cl)cc1 41201133 171083169 /nfs/dbraw/zinc/08/31/69/171083169.db2.gz HXJWXAYYTUNQAL-UHFFFAOYSA-N 0 0 179.650 3.186 10 30 AGEERN N#CCCCc1ccc2c(c1)CCC2 41203154 171083234 /nfs/dbraw/zinc/08/32/34/171083234.db2.gz OCULADJBMHCGTQ-UHFFFAOYSA-N 0 0 185.270 3.022 10 30 AGEERN N#CCCCc1ccc(Cl)s1 41203382 171083289 /nfs/dbraw/zinc/08/32/89/171083289.db2.gz PHTPTKJXLCIUOK-UHFFFAOYSA-N 0 0 185.679 3.248 10 30 AGEERN Cc1ccccc1OC(C)(C)CC#N 41204643 171083488 /nfs/dbraw/zinc/08/34/88/171083488.db2.gz LYQQHKDCWRWKIM-UHFFFAOYSA-N 0 0 189.258 3.066 10 30 AGEERN CC(C)c1cccc(N[C@@H](C)C#N)c1 43514755 171088003 /nfs/dbraw/zinc/08/80/03/171088003.db2.gz BCBGEDRDDHIADM-JTQLQIEISA-N 0 0 188.274 3.134 10 30 AGEERN CC(C)c1cccc(N[C@H](C)C#N)c1 43514756 171088264 /nfs/dbraw/zinc/08/82/64/171088264.db2.gz BCBGEDRDDHIADM-SNVBAGLBSA-N 0 0 188.274 3.134 10 30 AGEERN N#Cc1c(F)cccc1-c1ccccc1 47207433 171093370 /nfs/dbraw/zinc/09/33/70/171093370.db2.gz KQSLKFCGQQRPMK-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN CC(C)c1ccccc1N[C@@H](C)C#N 47826279 171094060 /nfs/dbraw/zinc/09/40/60/171094060.db2.gz LQBKCCAEELDSNQ-JTQLQIEISA-N 0 0 188.274 3.134 10 30 AGEERN CC(C)c1ccccc1N[C@H](C)C#N 47826281 171094067 /nfs/dbraw/zinc/09/40/67/171094067.db2.gz LQBKCCAEELDSNQ-SNVBAGLBSA-N 0 0 188.274 3.134 10 30 AGEERN Cc1ccccc1S[C@@H](C)CC#N 48247933 171094176 /nfs/dbraw/zinc/09/41/76/171094176.db2.gz SYPZKWJHCJNNLH-JTQLQIEISA-N 0 0 191.299 3.389 10 30 AGEERN Cc1ccccc1S[C@H](C)CC#N 48247937 171094204 /nfs/dbraw/zinc/09/42/04/171094204.db2.gz SYPZKWJHCJNNLH-SNVBAGLBSA-N 0 0 191.299 3.389 10 30 AGEERN Cc1ccccc1C(=O)C1=CCCC1 50325090 171095580 /nfs/dbraw/zinc/09/55/80/171095580.db2.gz IMMXAKXIYQNQNG-UHFFFAOYSA-N 0 0 186.254 3.288 10 30 AGEERN CC(C)(C)C(=O)C1=CCCCCC1 50325308 171095953 /nfs/dbraw/zinc/09/59/53/171095953.db2.gz XPXMCHKQBKUSDL-UHFFFAOYSA-N 0 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188.270 3.006 10 30 AGEERN SCCCc1cccc(Cl)c1 58520530 171101483 /nfs/dbraw/zinc/10/14/83/171101483.db2.gz HQGFXLZTVIAYAN-UHFFFAOYSA-N 0 0 186.707 3.202 10 30 AGEERN SCCCc1ccccc1Cl 58520527 171101617 /nfs/dbraw/zinc/10/16/17/171101617.db2.gz HKRRIBUEFLNITJ-UHFFFAOYSA-N 0 0 186.707 3.202 10 30 AGEERN C=C(C[Si](C)(C)C)c1ccccn1 196831662 171104224 /nfs/dbraw/zinc/10/42/24/171104224.db2.gz PWARUKOPRLOPIG-UHFFFAOYSA-N 0 0 191.350 3.433 10 30 AGEERN C=C(C[Si](C)(C)C)c1ccncc1 196922964 171106585 /nfs/dbraw/zinc/10/65/85/171106585.db2.gz PJPYXUFGARCLIT-UHFFFAOYSA-N 0 0 191.350 3.433 10 30 AGEERN Cc1ccc2[nH]c(Cl)c(C#N)c2c1 71465102 171107201 /nfs/dbraw/zinc/10/72/01/171107201.db2.gz WWPQENXRTLMYIN-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN N#CC1(c2ccc(Cl)s2)CCC1 71257287 171107313 /nfs/dbraw/zinc/10/73/13/171107313.db2.gz GBEQDJSTUUKUOY-UHFFFAOYSA-N 0 0 197.690 3.347 10 30 AGEERN CC(=O)/C=C/c1cc(Cl)ccc1C 71506938 171107843 /nfs/dbraw/zinc/10/78/43/171107843.db2.gz ADDURBWDEPCSSO-SNAWJCMRSA-N 0 0 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/nfs/dbraw/zinc/12/04/10/171120410.db2.gz UAUARHRQSOYHRL-UHFFFAOYSA-N 0 0 198.674 3.148 10 30 AGEERN N#CC1(Cc2ccccc2)CCCC1 83775658 171130677 /nfs/dbraw/zinc/13/06/77/171130677.db2.gz NJGIIUKBHLTSTR-UHFFFAOYSA-N 0 0 185.270 3.313 10 30 AGEERN CCCCCCCCCCC(=O)C=O 85533728 171132181 /nfs/dbraw/zinc/13/21/81/171132181.db2.gz JJRNDTFZUMHHGD-UHFFFAOYSA-N 0 0 198.306 3.285 10 30 AGEERN SCCc1cc2ccccc2s1 95936048 171140213 /nfs/dbraw/zinc/14/02/13/171140213.db2.gz IQIINSBGPPUSDN-UHFFFAOYSA-N 0 0 194.324 3.374 10 30 AGEERN CC(C)c1cccc(OCCS)c1 41207409 171146760 /nfs/dbraw/zinc/14/67/60/171146760.db2.gz OAENKRJUXNPULW-UHFFFAOYSA-N 0 0 196.315 3.119 10 30 AGEERN CC(C)(C)SCCCCC#N 42206157 171147085 /nfs/dbraw/zinc/14/70/85/171147085.db2.gz GLCBFTVCVQDSDH-UHFFFAOYSA-N 0 0 171.309 3.212 10 30 AGEERN Cc1ccccc1NCCCCC#N 42221083 171147278 /nfs/dbraw/zinc/14/72/78/171147278.db2.gz BAAGMLIYAPQQFU-UHFFFAOYSA-N 0 0 188.274 3.101 10 30 AGEERN N#CCCCCSCc1ccco1 42227270 171147455 /nfs/dbraw/zinc/14/74/55/171147455.db2.gz AXFMEPRLQBMUKP-UHFFFAOYSA-N 0 0 195.287 3.207 10 30 AGEERN N#CCCCCSc1ccccc1 42227276 171147463 /nfs/dbraw/zinc/14/74/63/171147463.db2.gz DPUUTCOYGUQUCG-UHFFFAOYSA-N 0 0 191.299 3.473 10 30 AGEERN N#CCCCC1=CCc2ccccc21 104836293 171148183 /nfs/dbraw/zinc/14/81/83/171148183.db2.gz RBOVTTIGOOEMGO-UHFFFAOYSA-N 0 0 183.254 3.320 10 30 AGEERN C/C=C/C(=O)c1ccccc1Cl 106880803 171149835 /nfs/dbraw/zinc/14/98/35/171149835.db2.gz XVMUQQBAWJNLEV-GORDUTHDSA-N 0 0 180.634 3.099 10 30 AGEERN C=C(Cl)CNc1ccc(C)c(F)c1 37488524 171150543 /nfs/dbraw/zinc/15/05/43/171150543.db2.gz BTYHOKHIZOEGPD-UHFFFAOYSA-N 0 0 199.656 3.299 10 30 AGEERN C=C(Cl)CNc1ccc(C)cc1 37488445 171150602 /nfs/dbraw/zinc/15/06/02/171150602.db2.gz VHZAUIPIIPZJQV-UHFFFAOYSA-N 0 0 181.666 3.159 10 30 AGEERN C=CCCCCC(OCC)OCC 43503055 171151465 /nfs/dbraw/zinc/15/14/65/171151465.db2.gz WBKOXOCMOZLTSA-UHFFFAOYSA-N 0 0 186.295 3.132 10 30 AGEERN CCCCCCCCCC(O)=CC=O 44307421 171152304 /nfs/dbraw/zinc/15/23/04/171152304.db2.gz QBDCOUHKEVYWLO-UHFFFAOYSA-N 0 0 198.306 3.285 10 30 biogenic,in-vitro AGEERN CC(=O)/C=C/[C@H]1CCC(C)=C[C@H]1C 111409949 171153317 /nfs/dbraw/zinc/15/33/17/171153317.db2.gz RAGGPHXESKFCRO-NPNFKUNOSA-N 0 0 178.275 3.124 10 30 AGEERN CC(=O)/C=C1/C=C(C)CC(C)(C)C1 111403813 171153361 /nfs/dbraw/zinc/15/33/61/171153361.db2.gz BPMFQXXZWSBLRP-WDZFZDKYSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1ccccc1CSCCC#N 47915141 171153522 /nfs/dbraw/zinc/15/35/22/171153522.db2.gz HGWWUHWMHCSBHC-UHFFFAOYSA-N 0 0 191.299 3.142 10 30 AGEERN C/C=C/C(=O)[C@@]1(C)CCC=C(C)C1 111893724 171153534 /nfs/dbraw/zinc/15/35/34/171153534.db2.gz BMFCEYAPYSRQSY-FUEXJSSKSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C/C(=O)[C@@]1(C)CC=C(C)CC1 111893707 171153592 /nfs/dbraw/zinc/15/35/92/171153592.db2.gz QYSXZPZYXWWJGS-ITKZLYELSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C/C(=O)[C@]1(C)CC=C(C)CC1 111893711 171153659 /nfs/dbraw/zinc/15/36/59/171153659.db2.gz QYSXZPZYXWWJGS-ZYOFXKKJSA-N 0 0 178.275 3.268 10 30 AGEERN C/C=C/C(=O)[C@]1(C)CCC=C(C)C1 111893718 171153751 /nfs/dbraw/zinc/15/37/51/171153751.db2.gz BMFCEYAPYSRQSY-FVOPLDGLSA-N 0 0 178.275 3.268 10 30 AGEERN N#CCCCCOC1CCCCCC1 49579589 171154084 /nfs/dbraw/zinc/15/40/84/171154084.db2.gz XPQMUUMOJLBRGD-UHFFFAOYSA-N 0 0 195.306 3.420 10 30 AGEERN N#CCCCCOC1CCCCC1 49579508 171154200 /nfs/dbraw/zinc/15/42/00/171154200.db2.gz AHUIXRACJOTCKZ-UHFFFAOYSA-N 0 0 181.279 3.030 10 30 AGEERN CCCCCC(=O)C1=CCCC1 50325203 171155691 /nfs/dbraw/zinc/15/56/91/171155691.db2.gz DEDKDOIOAFIKJM-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN C=C(C)[C@@H](CCC=C(C)C)OC(C)=O 2559016 171156421 /nfs/dbraw/zinc/15/64/21/171156421.db2.gz NRKPLVRYTKSVNC-GFCCVEGCSA-N 0 0 196.290 3.241 10 30 AGEERN C=CCCC(C)=C1CCC1 225296225 171157470 /nfs/dbraw/zinc/15/74/70/171157470.db2.gz RLLCLEUUFDKPLQ-UHFFFAOYSA-N 0 0 136.238 3.453 10 30 AGEERN N#CCCCCOCC1CCCCC1 52154140 171161798 /nfs/dbraw/zinc/16/17/98/171161798.db2.gz LMFWGUMJZGNBKM-UHFFFAOYSA-N 0 0 195.306 3.277 10 30 AGEERN CC(=O)/C=C(/C)c1ccc(Cl)cc1 160480556 171162821 /nfs/dbraw/zinc/16/28/21/171162821.db2.gz VZBPTUDNQNQCKV-FPLPWBNLSA-N 0 0 194.661 3.332 10 30 AGEERN N#Cc1ccccc1Nc1ccccc1 1674119 171163202 /nfs/dbraw/zinc/16/32/02/171163202.db2.gz CQPPEKZIPAHVKL-UHFFFAOYSA-N 0 0 194.237 3.302 10 30 AGEERN C=C[C@@](C)(O)CC/C=C(\C)CC 2023570 171163465 /nfs/dbraw/zinc/16/34/65/171163465.db2.gz KRLBLPBPZSSIGH-RJCSOLBVSA-N 0 0 168.280 3.060 10 30 AGEERN C=CC(=O)CCCCCCC 2571469 171163506 /nfs/dbraw/zinc/16/35/06/171163506.db2.gz XTDXBZMKUMZNMH-UHFFFAOYSA-N 0 0 154.253 3.102 10 30 biogenic,in-vitro AGEERN CCCCC#CC#CCCCC 2564098 171163958 /nfs/dbraw/zinc/16/39/58/171163958.db2.gz KSOQHQONAHQOCM-UHFFFAOYSA-N 0 0 162.276 3.374 10 30 AGEERN CCCCCCCCCC(N)=S 104622707 171164169 /nfs/dbraw/zinc/16/41/69/171164169.db2.gz HCXUDJVTNHRJIZ-UHFFFAOYSA-N 0 0 187.352 3.413 10 30 AGEERN C=CCCC(=O)c1c[nH]c2ccccc12 106876710 171165030 /nfs/dbraw/zinc/16/50/30/171165030.db2.gz QKUXDNDHXAHNTK-UHFFFAOYSA-N 0 0 199.253 3.317 10 30 AGEERN CC(C)c1ccccc1OCCC#N 19508142 171168021 /nfs/dbraw/zinc/16/80/21/171168021.db2.gz YNUOXQKRGUUYKE-UHFFFAOYSA-N 0 0 189.258 3.102 10 30 AGEERN CC(C)c1cccc(OCCC#N)c1 19514110 171168035 /nfs/dbraw/zinc/16/80/35/171168035.db2.gz LKPKGKQYJDRLQF-UHFFFAOYSA-N 0 0 189.258 3.102 10 30 AGEERN N#CCCOc1cccc2ccccc12 19430839 171168087 /nfs/dbraw/zinc/16/80/87/171168087.db2.gz AJFRMLXENQDQIK-UHFFFAOYSA-N 0 0 197.237 3.132 10 30 AGEERN N#CCCCc1cc(Cl)ccc1F 82531124 171173377 /nfs/dbraw/zinc/17/33/77/171173377.db2.gz YNFKTEXFGJHBEC-UHFFFAOYSA-N 0 0 197.640 3.325 10 30 AGEERN C=CCCCC[C@H](O)C(C)(C)C 38434045 171174052 /nfs/dbraw/zinc/17/40/52/171174052.db2.gz DRMXLXFKZYWIIW-JTQLQIEISA-N 0 0 170.296 3.140 10 30 AGEERN CC(C)(C)C#Cc1ccccc1 100042105 171174852 /nfs/dbraw/zinc/17/48/52/171174852.db2.gz FASNPPWZLHQZAJ-UHFFFAOYSA-N 0 0 158.244 3.084 10 30 AGEERN C=C(C)Oc1cc2ccccc2cn1 39090219 171175705 /nfs/dbraw/zinc/17/57/05/171175705.db2.gz UHMNIWGMEPFSOI-UHFFFAOYSA-N 0 0 185.226 3.147 10 30 AGEERN C=CCCCC[C@H](O)c1ccccc1 34216561 171184131 /nfs/dbraw/zinc/18/41/31/171184131.db2.gz LFYZTHBFAZCACL-ZDUSSCGKSA-N 0 0 190.286 3.466 10 30 AGEERN C=CCCCC[C@@H](O)c1ccccc1 34216562 171184144 /nfs/dbraw/zinc/18/41/44/171184144.db2.gz LFYZTHBFAZCACL-CYBMUJFWSA-N 0 0 190.286 3.466 10 30 AGEERN CC(C)(C)C(=O)/C=C/c1cccs1 34213669 171184172 /nfs/dbraw/zinc/18/41/72/171184172.db2.gz ZDCAZHDNCXFIPD-VOTSOKGWSA-N 0 0 194.299 3.377 10 30 AGEERN C=CCCC(=O)c1ccc(C)cc1 34157173 171184396 /nfs/dbraw/zinc/18/43/96/171184396.db2.gz OKYAADXWZKXWGJ-UHFFFAOYSA-N 0 0 174.243 3.144 10 30 AGEERN C#CCCCOc1ccc(Cl)cc1 34441783 171184597 /nfs/dbraw/zinc/18/45/97/171184597.db2.gz HEBSNYXHPXTICR-UHFFFAOYSA-N 0 0 194.661 3.132 10 30 AGEERN CO[C@@H](C#N)c1cccc2ccccc12 34253050 171184661 /nfs/dbraw/zinc/18/46/61/171184661.db2.gz ADDDAYDOWBVRLS-ZDUSSCGKSA-N 0 0 197.237 3.051 10 30 AGEERN CC(=O)/C=C(\C)CCC=C(C)C 33841603 171184664 /nfs/dbraw/zinc/18/46/64/171184664.db2.gz QAFYGHBGWCPRCI-CSKARUKUSA-N 0 0 166.264 3.268 10 30 AGEERN C=CCCC(=O)c1ccc(F)cc1F 34424427 171184907 /nfs/dbraw/zinc/18/49/07/171184907.db2.gz PHFKIVHSWRIMHG-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN SCCCSCc1ccccc1 34320164 171185068 /nfs/dbraw/zinc/18/50/68/171185068.db2.gz IJEJAKFLSMFZSC-UHFFFAOYSA-N 0 0 198.356 3.240 10 30 AGEERN CCCCCCCCC(=O)OF 268333050 171188366 /nfs/dbraw/zinc/18/83/66/171188366.db2.gz LYAKENNDAZHPHA-UHFFFAOYSA-N 0 0 176.231 3.165 10 30 AGEERN C=C[C@@](C)(Cl)C(=O)c1ccccc1 39055198 171188630 /nfs/dbraw/zinc/18/86/30/171188630.db2.gz STJKKBCDQRCCRJ-LLVKDONJSA-N 0 0 194.661 3.053 10 30 AGEERN C=C(C)CNc1cccc(SC)c1 41579694 171189603 /nfs/dbraw/zinc/18/96/03/171189603.db2.gz LZXNNVMPEUQCTJ-UHFFFAOYSA-N 0 0 193.315 3.397 10 30 AGEERN C[C@@H]1CC=C(C(C)(C)S)CC1 54965160 171195524 /nfs/dbraw/zinc/19/55/24/171195524.db2.gz TUYIAQPWVBIDBM-MRVPVSSYSA-N 0 0 170.321 3.441 10 30 AGEERN C#CCCCOc1ccccc1CC 75421160 171195838 /nfs/dbraw/zinc/19/58/38/171195838.db2.gz CVFYZRCXPCWSSE-UHFFFAOYSA-N 0 0 188.270 3.041 10 30 AGEERN C=CC(=C)[C@H]1CC=C(C)CC1 96336275 171199074 /nfs/dbraw/zinc/19/90/74/171199074.db2.gz JYGOLEQLBBTOMP-NSHDSACASA-N 0 0 148.249 3.475 10 30 AGEERN C=C(C)C#CCCC=C(C)C 96675330 171199117 /nfs/dbraw/zinc/19/91/17/171199117.db2.gz SDSOWVFOWXPNMB-UHFFFAOYSA-N 0 0 148.249 3.312 10 30 AGEERN C=CC(=C)[C@@H]1CC=C(C)CC1 96336276 171199130 /nfs/dbraw/zinc/19/91/30/171199130.db2.gz JYGOLEQLBBTOMP-LLVKDONJSA-N 0 0 148.249 3.475 10 30 AGEERN C=C(C)C(=O)CCCCCCC 136126840 171199224 /nfs/dbraw/zinc/19/92/24/171199224.db2.gz YKHSLPOFHRZPIS-UHFFFAOYSA-N 0 0 168.280 3.492 10 30 AGEERN C=C(C)[C@@H]1C=C[C@@H](C)CC1 104100796 171205389 /nfs/dbraw/zinc/20/53/89/171205389.db2.gz TWCNAXRPQBLSNO-NXEZZACHSA-N 0 0 136.238 3.165 10 30 biogenic AGEERN Cc1ccc(C#Cc2cccs2)cc1 6788086 171205471 /nfs/dbraw/zinc/20/54/71/171205471.db2.gz HQCAKBZFSYMUGL-UHFFFAOYSA-N 0 0 198.290 3.456 10 30 AGEERN CCCC=C=CC(=O)c1ccccc1 15779524 171206535 /nfs/dbraw/zinc/20/65/35/171206535.db2.gz HSFBJUJAIDNREV-UHFFFAOYSA-N 0 0 186.254 3.063 10 30 AGEERN C#Cc1cccc(N[C@@H](C)CCC)c1 19877021 171211178 /nfs/dbraw/zinc/21/11/78/171211178.db2.gz YURYGDBKBWSOLI-NSHDSACASA-N 0 0 187.286 3.268 10 30 AGEERN C#Cc1cccc(N[C@H](C)CCC)c1 19877020 171211532 /nfs/dbraw/zinc/21/15/32/171211532.db2.gz YURYGDBKBWSOLI-LLVKDONJSA-N 0 0 187.286 3.268 10 30 AGEERN C=CCCCCC(=O)C(C)(C)C 34075759 171212832 /nfs/dbraw/zinc/21/28/32/171212832.db2.gz WRLQSQIURXULGK-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C#N 39333678 171078790 /nfs/dbraw/zinc/07/87/90/171078790.db2.gz HFUWHULRJBGIQJ-PHDIDXHHSA-N 0 0 190.073 3.101 10 30 AGEERN C=CC(=O)CCCCCCCC 2579454 171215133 /nfs/dbraw/zinc/21/51/33/171215133.db2.gz ADDGAKQSFRASOV-UHFFFAOYSA-N 0 0 168.280 3.492 10 30 AGEERN CC(=O)/C=C1\C=C(C)CC(C)(C)C1 5766576 171215186 /nfs/dbraw/zinc/21/51/86/171215186.db2.gz BPMFQXXZWSBLRP-IZZDOVSWSA-N 0 0 178.275 3.268 10 30 AGEERN CC(=O)/C=C/c1ccc(C)c(C)c1C 14822767 171216125 /nfs/dbraw/zinc/21/61/25/171216125.db2.gz MEDKLEZVUNZBJS-SOFGYWHQSA-N 0 0 188.270 3.214 10 30 AGEERN CC(C)=CC(=O)c1cccc2cc[nH]c12 14590770 171216143 /nfs/dbraw/zinc/21/61/43/171216143.db2.gz WTSPWIAKUPDDJX-UHFFFAOYSA-N 0 0 199.253 3.317 10 30 AGEERN Oc1ccc(C=Nc2ccccc2)cc1 253618214 171219655 /nfs/dbraw/zinc/21/96/55/171219655.db2.gz KAFOXNBOSQXQDL-UHFFFAOYSA-N 0 0 197.237 3.143 10 30 AGEERN CC(C)=CCC/C(C)=C/C=NO 254874950 171219834 /nfs/dbraw/zinc/21/98/34/171219834.db2.gz LXFKDMGMYAHNAQ-YZQSPKDBSA-N 0 0 167.252 3.139 10 30 AGEERN C=C(C)[C@@H]1CCC=C(C)C1 86034086 171222979 /nfs/dbraw/zinc/22/29/79/171222979.db2.gz JWQKMEKSFPNAIB-SNVBAGLBSA-N 0 0 136.238 3.309 10 30 biogenic AGEERN [N-]=[N+]=Nc1snc2ccccc12 87667476 171223266 /nfs/dbraw/zinc/22/32/66/171223266.db2.gz NXCNLQYEIGWXJV-UHFFFAOYSA-N 0 0 176.204 3.238 10 30 AGEERN [N-]=[N+]=Nc1ncc(Cl)cc1Cl 87667442 171223498 /nfs/dbraw/zinc/22/34/98/171223498.db2.gz BIKNWCYGOUQLAI-UHFFFAOYSA-N 0 0 189.005 3.330 10 30 AGEERN C=C(C)[C@@H](C)n1cnc2ccccc21 32137882 171225458 /nfs/dbraw/zinc/22/54/58/171225458.db2.gz XDUDLMDQYVRKST-SNVBAGLBSA-N 0 0 186.258 3.173 10 30 AGEERN C=CCOc1ccc(/C=C/C)cc1 149605464 344068753 /nfs/dbraw/zinc/06/87/53/344068753.db2.gz JWQOAJPFINVWGA-HWKANZROSA-N 0 0 174.243 3.285 10 30 AGEERN N#Cc1cccc(-c2ccccc2F)c1 1257087 171213620 /nfs/dbraw/zinc/21/36/20/171213620.db2.gz JBIDTIWYCXZEKT-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN CC#CCC[C@@](C)(O)C1CCCCC1 159331654 344142623 /nfs/dbraw/zinc/14/26/23/344142623.db2.gz HFSHSXDGCIZJPQ-CYBMUJFWSA-N 0 0 194.318 3.121 10 30 AGEERN C=C(C)CC[C@]1(C)CCC(=O)C1 159950994 344155158 /nfs/dbraw/zinc/15/51/58/344155158.db2.gz YOHFANITCPQYCV-LLVKDONJSA-N 0 0 166.264 3.102 10 30 AGEERN CC(=O)/C=C(\c1ccccc1)C(C)C 160489805 344167739 /nfs/dbraw/zinc/16/77/39/344167739.db2.gz NZEDXANKROBZIY-LCYFTJDESA-N 0 0 188.270 3.315 10 30 AGEERN C[C@H]1C[C@]1(C#N)c1ccc(Cl)cc1 160870348 344179479 /nfs/dbraw/zinc/17/94/79/344179479.db2.gz QTSURPCLTLVQCD-GZMMTYOYSA-N 0 0 191.661 3.141 10 30 AGEERN C[C@@H]1C[C@@]1(C#N)c1ccc(Cl)cc1 160869997 344179486 /nfs/dbraw/zinc/17/94/86/344179486.db2.gz QTSURPCLTLVQCD-KCJUWKMLSA-N 0 0 191.661 3.141 10 30 AGEERN CC[C@H]1C[C@]1(C#N)c1ccc(F)cc1 160873488 344179488 /nfs/dbraw/zinc/17/94/88/344179488.db2.gz UTJKLJVBOHBRDP-JOYOIKCWSA-N 0 0 189.233 3.017 10 30 AGEERN CC[C@H]1C[C@]1(C#N)c1ccccc1F 160879701 344179836 /nfs/dbraw/zinc/17/98/36/344179836.db2.gz ATKAXOLGIKBHLN-JOYOIKCWSA-N 0 0 189.233 3.017 10 30 AGEERN C[C@H]1C[C@]1(C#N)Sc1ccccc1 160897427 344180309 /nfs/dbraw/zinc/18/03/09/344180309.db2.gz XTIFQPNFRGUAHM-GXSJLCMTSA-N 0 0 189.283 3.081 10 30 AGEERN C#CCCC[C@@]1(O)CCC[C@@H](C)CC1 163258783 344220859 /nfs/dbraw/zinc/22/08/59/344220859.db2.gz SNYFVPMBQJWTTF-CHWSQXEVSA-N 0 0 194.318 3.121 10 30 AGEERN C#CCCC[C@]1(O)CCC[C@H](C)CC1 163259093 344220923 /nfs/dbraw/zinc/22/09/23/344220923.db2.gz SNYFVPMBQJWTTF-STQMWFEESA-N 0 0 194.318 3.121 10 30 AGEERN C#CCCC[C@@]1(O)CCCCC1(C)C 163268103 344220962 /nfs/dbraw/zinc/22/09/62/344220962.db2.gz BLSYOPQVCHOJLD-CYBMUJFWSA-N 0 0 194.318 3.121 10 30 AGEERN C#CCCC[C@@]1(O)CCC[C@H](C)CC1 163258890 344221003 /nfs/dbraw/zinc/22/10/03/344221003.db2.gz SNYFVPMBQJWTTF-QWHCGFSZSA-N 0 0 194.318 3.121 10 30 AGEERN CC/C(=C/C(C)=O)c1cccc(F)c1 164181127 344238667 /nfs/dbraw/zinc/23/86/67/344238667.db2.gz SLKBOEODUXQTJS-YFHOEESVSA-N 0 0 192.233 3.208 10 30 AGEERN CO[C@H](C)C[C@@]1(C#N)CCC[C@@H](C)C1 167656468 344310587 /nfs/dbraw/zinc/31/05/87/344310587.db2.gz SSXXMASHVUYFAQ-IJLUTSLNSA-N 0 0 195.306 3.131 10 30 AGEERN C=CC(=O)c1cccc(C)c1Cl 167365284 344303565 /nfs/dbraw/zinc/30/35/65/344303565.db2.gz FZGQYGQFOBGFTR-UHFFFAOYSA-N 0 0 180.634 3.017 10 30 AGEERN C=CCCC(=O)c1cccc(C)c1C 168406676 344330265 /nfs/dbraw/zinc/33/02/65/344330265.db2.gz LSQHFSGQBNOKAM-UHFFFAOYSA-N 0 0 188.270 3.452 10 30 AGEERN C=CCCC(=O)c1sccc1C 168401334 344330403 /nfs/dbraw/zinc/33/04/03/344330403.db2.gz GSJBILGJUXITLT-UHFFFAOYSA-N 0 0 180.272 3.205 10 30 AGEERN CC(C)=CC(=O)c1cc(C)oc1C 169161609 344347455 /nfs/dbraw/zinc/34/74/55/344347455.db2.gz WQRCRMWMDRNXRF-UHFFFAOYSA-N 0 0 178.231 3.045 10 30 AGEERN C=C(C)C(=O)c1cc(C)cc(Cl)c1 169181304 344347775 /nfs/dbraw/zinc/34/77/75/344347775.db2.gz ORTQZISJDTTZCK-UHFFFAOYSA-N 0 0 194.661 3.407 10 30 AGEERN C=C(C)CCNc1cccc(F)c1 168948190 344340938 /nfs/dbraw/zinc/34/09/38/344340938.db2.gz DNVURRZPZSPPBW-UHFFFAOYSA-N 0 0 179.238 3.204 10 30 AGEERN C#CSc1ccc(Cl)cc1 196242724 344356489 /nfs/dbraw/zinc/35/64/89/344356489.db2.gz ANBICRUYLDWPRS-UHFFFAOYSA-N 0 0 168.648 3.023 10 30 AGEERN CCC(=O)/C(C)=C/c1ccccc1F 204081355 344368770 /nfs/dbraw/zinc/36/87/70/344368770.db2.gz NZUVZXLYILJFMN-CMDGGOBGSA-N 0 0 192.233 3.208 10 30 AGEERN CCCCCCCCC[C@H]1O[C@]1(C)[NH3+] 210009407 344377115 /nfs/dbraw/zinc/37/71/15/344377115.db2.gz FSHYGKKUYWQPSG-NEPJUHHUSA-N 0 0 199.338 3.201 10 30 AGEERN CCCCCCCCC[C@H]1O[C@@]1(C)[NH3+] 210009474 344377119 /nfs/dbraw/zinc/37/71/19/344377119.db2.gz FSHYGKKUYWQPSG-VXGBXAGGSA-N 0 0 199.338 3.201 10 30 AGEERN C=CCCNc1c(F)ccc(C)c1F 215055241 344385297 /nfs/dbraw/zinc/38/52/97/344385297.db2.gz BJJDMCJNZCUYCH-UHFFFAOYSA-N 0 0 197.228 3.261 10 30 AGEERN Cc1ccc([C@@H](C#N)CC(C)C)cn1 217346890 344401197 /nfs/dbraw/zinc/40/11/97/344401197.db2.gz APCMPAUXFUYNOS-GFCCVEGCSA-N 0 0 188.274 3.043 10 30 AGEERN C=C(C)[C@H](O)c1ccc([C@H]2C[C@@H]2C)o1 219896120 344428988 /nfs/dbraw/zinc/42/89/88/344428988.db2.gz SDOUPPMNSKJZSQ-AUTRQRHGSA-N 0 0 192.258 3.013 10 30 AGEERN C=C[C@@H](OC(C)C)c1ccccc1 220715867 344434632 /nfs/dbraw/zinc/43/46/32/344434632.db2.gz SMERWFJYEDDWNJ-GFCCVEGCSA-N 0 0 176.259 3.339 10 30 AGEERN CC(=O)/C=C/c1ccc(C)cc1Cl 221180049 344439138 /nfs/dbraw/zinc/43/91/38/344439138.db2.gz MHNWKLBBMPPXTK-GQCTYLIASA-N 0 0 194.661 3.251 10 30 AGEERN C=CC(=O)c1cccc(Cl)c1C 220271211 344431624 /nfs/dbraw/zinc/43/16/24/344431624.db2.gz DEKFYMRMQGZSHK-UHFFFAOYSA-N 0 0 180.634 3.017 10 30 AGEERN CC[C@@H]1CC[C@@H](C#N)[C@@H](SC)C1 226213427 344495250 /nfs/dbraw/zinc/49/52/50/344495250.db2.gz TZQRFZYEICIDEL-UTLUCORTSA-N 0 0 183.320 3.068 10 30 AGEERN C=CCc1cscc1C(F)(F)F 226130938 344492734 /nfs/dbraw/zinc/49/27/34/344492734.db2.gz KRUPTSUFIIUPBJ-UHFFFAOYSA-N 0 0 192.205 3.495 10 30 AGEERN CC/C=C/C(=O)c1ccccc1Cl 226433650 344503447 /nfs/dbraw/zinc/50/34/47/344503447.db2.gz ZGNKJGITPRERFP-FPYGCLRLSA-N 0 0 194.661 3.489 10 30 AGEERN C[C@H]1CCC[C@H]1C(=O)C1=CCCC1 226530308 344505597 /nfs/dbraw/zinc/50/55/97/344505597.db2.gz AACLTRYGVGQOND-GXSJLCMTSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@H]1CCC[C@@H]1C(=O)C1=CCCC1 226530289 344505641 /nfs/dbraw/zinc/50/56/41/344505641.db2.gz AACLTRYGVGQOND-KOLCDFICSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@@H]1CCC[C@H]1C(=O)C1=CCCC1 226530302 344505653 /nfs/dbraw/zinc/50/56/53/344505653.db2.gz AACLTRYGVGQOND-MWLCHTKSSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@H]1CCC[C@@H]1C(=O)C1=CCCC1 226530297 344505672 /nfs/dbraw/zinc/50/56/72/344505672.db2.gz AACLTRYGVGQOND-ONGXEEELSA-N 0 0 178.275 3.102 10 30 AGEERN C=C(C)[C@H](O)[C@H]1CCCCC1(C)C 226924584 344517469 /nfs/dbraw/zinc/51/74/69/344517469.db2.gz RSTQXSXFISSKEO-MNOVXSKESA-N 0 0 182.307 3.140 10 30 AGEERN C=C(C)[C@@H](O)[C@@H]1CCCCC1(C)C 226924566 344517515 /nfs/dbraw/zinc/51/75/15/344517515.db2.gz RSTQXSXFISSKEO-WDEREUQCSA-N 0 0 182.307 3.140 10 30 AGEERN CC#CCCC(=O)c1ccc(C)s1 228676061 344565951 /nfs/dbraw/zinc/56/59/51/344565951.db2.gz KJQYHIUIGKRNDV-UHFFFAOYSA-N 0 0 192.283 3.043 10 30 AGEERN C=CC[C@H](C)Nc1ccnc(Cl)c1 229326537 344591768 /nfs/dbraw/zinc/59/17/68/344591768.db2.gz RZWPWIGCDIIEPE-QMMMGPOBSA-N 0 0 196.681 3.112 10 30 AGEERN N#CCC[C@H]1CCC2(CCCCC2)O1 229382583 344593086 /nfs/dbraw/zinc/59/30/86/344593086.db2.gz XVQJFTMDAOHXNV-NSHDSACASA-N 0 0 193.290 3.172 10 30 AGEERN C=C(C)CC[C@H]1CCCC(=O)C1 229091985 344582091 /nfs/dbraw/zinc/58/20/91/344582091.db2.gz DUHHHZVWBBETAJ-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN CC(C)C(=O)C=C1CCCCC1 229479513 344597477 /nfs/dbraw/zinc/59/74/77/344597477.db2.gz FIXHHWYTBRYJQS-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C#C[C@@H](CC)Nc1cccc(Cl)c1 229509524 344598964 /nfs/dbraw/zinc/59/89/64/344598964.db2.gz PZAAXNNKJCQHMJ-JTQLQIEISA-N 0 0 193.677 3.164 10 30 AGEERN C#C[C@H](CC)Nc1cccc(Cl)c1 229509533 344598971 /nfs/dbraw/zinc/59/89/71/344598971.db2.gz PZAAXNNKJCQHMJ-SNVBAGLBSA-N 0 0 193.677 3.164 10 30 AGEERN C=C(C)C(=O)C1=CCCCCC1 229518181 344600028 /nfs/dbraw/zinc/60/00/28/344600028.db2.gz OCZNJJZTOAPFEQ-UHFFFAOYSA-N 0 0 164.248 3.022 10 30 AGEERN O=C1C=C(C2CCCC2)CCCC1 230163062 344627765 /nfs/dbraw/zinc/62/77/65/344627765.db2.gz SDEZKWSUZZUGOF-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN CC(=O)/C=C1\CCC[C@H](C(C)C)C1 231022103 344647818 /nfs/dbraw/zinc/64/78/18/344647818.db2.gz XWNVSQCCRVSVKZ-VNKGSWCUSA-N 0 0 180.291 3.348 10 30 AGEERN C/C=C/C(=O)C1C[C@@H](C)C[C@@H](C)C1 232471084 344679447 /nfs/dbraw/zinc/67/94/47/344679447.db2.gz FEWFAZRJGNDMSX-ZOGGGPTHSA-N 0 0 180.291 3.204 10 30 AGEERN C/C=C/C(=O)C1C[C@H](C)C[C@@H](C)C1 232471072 344679454 /nfs/dbraw/zinc/67/94/54/344679454.db2.gz FEWFAZRJGNDMSX-NUNSBDKSSA-N 0 0 180.291 3.204 10 30 AGEERN CC(C)=CC(=O)C1(C)CCCCC1 232553853 344682020 /nfs/dbraw/zinc/68/20/20/344682020.db2.gz MOQORZMDQIUEOG-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN C/C=C/C(=O)[C@@H]1CC[C@H](C)[C@@H](C)C1 232559224 344682815 /nfs/dbraw/zinc/68/28/15/344682815.db2.gz QHNPPHAXXUGQCO-UHRPRCGVSA-N 0 0 180.291 3.204 10 30 AGEERN C/C=C/C(=O)[C@@H]1CC[C@@H](C)[C@@H](C)C1 232559195 344682829 /nfs/dbraw/zinc/68/28/29/344682829.db2.gz QHNPPHAXXUGQCO-OXMQDWPZSA-N 0 0 180.291 3.204 10 30 AGEERN C/C=C/C(=O)c1cc2ccccc2o1 232563596 344683339 /nfs/dbraw/zinc/68/33/39/344683339.db2.gz RHWWJRPVKBNKSE-GORDUTHDSA-N 0 0 186.210 3.192 10 30 AGEERN CC(C)=CC(=O)c1ccsc1C 232563328 344683370 /nfs/dbraw/zinc/68/33/70/344683370.db2.gz UQEZNTOQENWZLC-UHFFFAOYSA-N 0 0 180.272 3.205 10 30 AGEERN C=C(C)C(=O)C1(C)CCCCC1 232571463 344683579 /nfs/dbraw/zinc/68/35/79/344683579.db2.gz AKECLUWYQQRFBN-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)C(=O)c1ccc(C)cc1Cl 232579461 344684402 /nfs/dbraw/zinc/68/44/02/344684402.db2.gz UPDZYROJYVCNGT-UHFFFAOYSA-N 0 0 194.661 3.407 10 30 AGEERN CC/C=C/C(=O)c1cc(C)ccc1F 232799119 344691204 /nfs/dbraw/zinc/69/12/04/344691204.db2.gz XPKDHGQXLHVGRF-SNAWJCMRSA-N 0 0 192.233 3.283 10 30 AGEERN CC/C=C/C(=O)c1cc(C)ccc1C 232799073 344691265 /nfs/dbraw/zinc/69/12/65/344691265.db2.gz DWASNDAUDLNNDV-AATRIKPKSA-N 0 0 188.270 3.452 10 30 AGEERN CC[C@@H](C)C(=O)C1=CC[C@@H](C)CC1 233968470 344709027 /nfs/dbraw/zinc/70/90/27/344709027.db2.gz PNWCYEDBXHHJGX-NXEZZACHSA-N 0 0 180.291 3.348 10 30 AGEERN CC[C@H](C)C(=O)C1=CC[C@@H](C)CC1 233979533 344709382 /nfs/dbraw/zinc/70/93/82/344709382.db2.gz PNWCYEDBXHHJGX-ZJUUUORDSA-N 0 0 180.291 3.348 10 30 AGEERN C=C[C@@H](C)Nc1cc(C)cc(C)c1 235271434 344739395 /nfs/dbraw/zinc/73/93/95/344739395.db2.gz PJPAXSVNZHQPIV-LLVKDONJSA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@@H](C)Nc1cc(C)ccc1C 235274294 344739934 /nfs/dbraw/zinc/73/99/34/344739934.db2.gz ZAONQWWGOKIDOA-LLVKDONJSA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@@H](C)Nc1ccc(C)cc1F 235279574 344739989 /nfs/dbraw/zinc/73/99/89/344739989.db2.gz PDTYXEBNHHIJML-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@@H](C)Nc1cc(C)ccc1F 235275584 344739992 /nfs/dbraw/zinc/73/99/92/344739992.db2.gz KXOWUQFCWQCCTN-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C=C(C)C(=O)[C@@H]1CC[C@@H](C)[C@@H](C)C1 235274523 344740030 /nfs/dbraw/zinc/74/00/30/344740030.db2.gz OFKMKIUOYYHROI-OUAUKWLOSA-N 0 0 180.291 3.204 10 30 AGEERN C[C@H]1CC=C(C(=O)C2CCC2)CC1 235286885 344740879 /nfs/dbraw/zinc/74/08/79/344740879.db2.gz QNRWUZFEAAXPHO-VIFPVBQESA-N 0 0 178.275 3.102 10 30 AGEERN C=CCCC(=O)c1c(C)cccc1C 235764138 344765653 /nfs/dbraw/zinc/76/56/53/344765653.db2.gz XZBURKBCIPIZRN-UHFFFAOYSA-N 0 0 188.270 3.452 10 30 AGEERN C=CC[C@@H](O)c1ccc(C)cc1Cl 235757274 344765699 /nfs/dbraw/zinc/76/56/99/344765699.db2.gz YRINWXLSLYBNMD-LLVKDONJSA-N 0 0 196.677 3.258 10 30 AGEERN Cc1cc(C(=O)C2=CCCC2)cs1 235836454 344768574 /nfs/dbraw/zinc/76/85/74/344768574.db2.gz 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3.130 10 30 AGEERN CC[C@H](C#N)Nc1ccc(C)c(C)c1 43539259 343254631 /nfs/dbraw/zinc/25/46/31/343254631.db2.gz HIVIHWOEBRAQNJ-LLVKDONJSA-N 0 0 188.274 3.018 10 30 AGEERN CC[C@H](C#N)SCc1ccccc1 43557478 343255595 /nfs/dbraw/zinc/25/55/95/343255595.db2.gz GYBGDLCYWZTKMJ-LLVKDONJSA-N 0 0 191.299 3.222 10 30 AGEERN CC[C@H](C#N)Sc1ccccc1C 43557681 343255658 /nfs/dbraw/zinc/25/56/58/343255658.db2.gz GAIISLPIRBTIBB-SNVBAGLBSA-N 0 0 191.299 3.389 10 30 AGEERN CC[C@H](C#N)Sc1ccc(F)cc1 43557514 343255686 /nfs/dbraw/zinc/25/56/86/343255686.db2.gz AALVRETWRVPXIA-SECBINFHSA-N 0 0 195.262 3.220 10 30 AGEERN CC[C@H](C#N)Sc1cccs1 43557608 343255850 /nfs/dbraw/zinc/25/58/50/343255850.db2.gz FQIWDCINBZGXCY-SSDOTTSWSA-N 0 0 183.301 3.142 10 30 AGEERN C=C(C)C[C@H]1CCCCCC1=O 43650081 343258149 /nfs/dbraw/zinc/25/81/49/343258149.db2.gz QQZNUOKMNSJQDW-SNVBAGLBSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)C[C@@H]1CCCCCC1=O 43650080 343258186 /nfs/dbraw/zinc/25/81/86/343258186.db2.gz QQZNUOKMNSJQDW-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)C[C@@H]1C[C@H](CC)CC[C@H]1O 43660568 343258729 /nfs/dbraw/zinc/25/87/29/343258729.db2.gz QJPAVESJGDPUPO-IJLUTSLNSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(C)C[C@@H]1C[C@H](CC)CC[C@@H]1O 43660565 343258888 /nfs/dbraw/zinc/25/88/88/343258888.db2.gz QJPAVESJGDPUPO-UTUOFQBUSA-N 0 0 182.307 3.140 10 30 AGEERN Cc1c(C#N)cc(Cl)c2cc[nH]c12 44185407 343262231 /nfs/dbraw/zinc/26/22/31/343262231.db2.gz FEOLAPFXOIDOAV-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 in-vitro AGEERN Cc1ccc(CC#N)c2ccccc12 44368165 343263900 /nfs/dbraw/zinc/26/39/00/343263900.db2.gz NPHQCUWBKRJVEP-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN C=CC[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O 44470280 343266324 /nfs/dbraw/zinc/26/63/24/343266324.db2.gz KSNYNFDXJKACLA-IJLUTSLNSA-N 0 0 196.334 3.386 10 30 AGEERN C=CC[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1O 44470283 343266338 /nfs/dbraw/zinc/26/63/38/343266338.db2.gz KSNYNFDXJKACLA-GRYCIOLGSA-N 0 0 196.334 3.386 10 30 AGEERN CCCC[C@@H]1CC(=O)C=C(C)C1 44563990 343267616 /nfs/dbraw/zinc/26/76/16/343267616.db2.gz OINGYQSRTGHNQB-JTQLQIEISA-N 0 0 166.264 3.102 10 30 AGEERN N#Cc1ccc(F)cc1-c1ccccc1 47207437 343273209 /nfs/dbraw/zinc/27/32/09/343273209.db2.gz WJGUWCMVSYFLDU-UHFFFAOYSA-N 0 0 197.212 3.364 10 30 AGEERN C[C@H]1C[C@@H]1C(=O)C1=CCCCCC1 50325350 343281289 /nfs/dbraw/zinc/28/12/89/343281289.db2.gz JDGZPPWMKUNMIM-ONGXEEELSA-N 0 0 178.275 3.102 10 30 AGEERN O=C(CC1CC1)C1=CCCCCC1 50325467 343281336 /nfs/dbraw/zinc/28/13/36/343281336.db2.gz RNOJRKPWJXDWPU-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN C[C@@H]1C[C@@H]1C(=O)C1=CCCCCC1 50325349 343281356 /nfs/dbraw/zinc/28/13/56/343281356.db2.gz JDGZPPWMKUNMIM-KOLCDFICSA-N 0 0 178.275 3.102 10 30 AGEERN Cc1ccsc1C(=O)C1=CCCC1 50325261 343281359 /nfs/dbraw/zinc/28/13/59/343281359.db2.gz NQIVUKPTYJRTBU-UHFFFAOYSA-N 0 0 192.283 3.350 10 30 AGEERN Cc1ccc(C(=O)C2=CCCC2)cc1 50325078 343281373 /nfs/dbraw/zinc/28/13/73/343281373.db2.gz BBMTXQFGHGMHJS-UHFFFAOYSA-N 0 0 186.254 3.288 10 30 AGEERN CC[C@@H](C)C(=O)C1=CCCCCC1 50325365 343281405 /nfs/dbraw/zinc/28/14/05/343281405.db2.gz JBQPHKZKANGBSI-SNVBAGLBSA-N 0 0 180.291 3.492 10 30 AGEERN C[C@H]1C[C@H]1C(=O)C1=CCCCCC1 50325354 343281407 /nfs/dbraw/zinc/28/14/07/343281407.db2.gz JDGZPPWMKUNMIM-GXSJLCMTSA-N 0 0 178.275 3.102 10 30 AGEERN CC(C)C(=O)C1=CCCCCC1 50325312 343281410 /nfs/dbraw/zinc/28/14/10/343281410.db2.gz NHBLUUVTRGSNGF-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN CC(C)CC(=O)C1=CCCCCC1 50325326 343281412 /nfs/dbraw/zinc/28/14/12/343281412.db2.gz GLOWTKKRNZFFCZ-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN C[C@@H]1C[C@H]1C(=O)C1=CCCCCC1 50325352 343281421 /nfs/dbraw/zinc/28/14/21/343281421.db2.gz JDGZPPWMKUNMIM-MWLCHTKSSA-N 0 0 178.275 3.102 10 30 AGEERN CCCC(=O)C1=CCCCCC1 50325301 343281426 /nfs/dbraw/zinc/28/14/26/343281426.db2.gz DXOKBYKNZQFIRQ-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN Cc1ccc(C(=O)C2=CCCCC2)o1 50325000 343281428 /nfs/dbraw/zinc/28/14/28/343281428.db2.gz BPGBNTLOHOJBLE-UHFFFAOYSA-N 0 0 190.242 3.271 10 30 AGEERN O=C(C1=CCCCCC1)C1CCC1 50325338 343281460 /nfs/dbraw/zinc/28/14/60/343281460.db2.gz WOURQJTVDXFVEE-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN Cc1ccc(C(=O)C2=CCCC2)s1 50325260 343281497 /nfs/dbraw/zinc/28/14/97/343281497.db2.gz SASGFLFQOGMFTN-UHFFFAOYSA-N 0 0 192.283 3.350 10 30 AGEERN O=C(C1=CCCCCC1)c1ccoc1 50325445 343281504 /nfs/dbraw/zinc/28/15/04/343281504.db2.gz VSYLDNNBAWUIAA-UHFFFAOYSA-N 0 0 190.242 3.353 10 30 AGEERN Cc1cc(C(=O)C2=CCCC2)c(C)o1 50325264 343281517 /nfs/dbraw/zinc/28/15/17/343281517.db2.gz QIZWEQWGJLUXAM-UHFFFAOYSA-N 0 0 190.242 3.189 10 30 AGEERN CC[C@H](C)C(=O)C1=CCCCCC1 50325367 343281523 /nfs/dbraw/zinc/28/15/23/343281523.db2.gz JBQPHKZKANGBSI-JTQLQIEISA-N 0 0 180.291 3.492 10 30 AGEERN CC[C@H](C)C(=O)C1=CCCCC1 50324870 343281534 /nfs/dbraw/zinc/28/15/34/343281534.db2.gz YGQXPTFVMQPYKW-VIFPVBQESA-N 0 0 166.264 3.102 10 30 AGEERN CC[C@H](C)Nc1cc(C#N)ccc1C 50428922 343283037 /nfs/dbraw/zinc/28/30/37/343283037.db2.gz SRGSJRZAWADKGL-JTQLQIEISA-N 0 0 188.274 3.077 10 30 AGEERN CCCCNc1cc(C)ccc1C#N 51578702 343289879 /nfs/dbraw/zinc/28/98/79/343289879.db2.gz VEXBVQZTQSTIOY-UHFFFAOYSA-N 0 0 188.274 3.079 10 30 AGEERN Cc1cccc(C)c1NCCCC#N 51753696 343292858 /nfs/dbraw/zinc/29/28/58/343292858.db2.gz OGLRUQBHZKBRAD-UHFFFAOYSA-N 0 0 188.274 3.019 10 30 AGEERN Cc1c(C#N)oc2ccc(Cl)cc12 52068707 343299495 /nfs/dbraw/zinc/29/94/95/343299495.db2.gz MEUJMTPAVJQMJB-UHFFFAOYSA-N 0 0 191.617 3.266 10 30 AGEERN Cc1cc(C)c2oc(C#N)c(C)c2c1 52068764 343299555 /nfs/dbraw/zinc/29/95/55/343299555.db2.gz DPYCWEWVMSDQPQ-UHFFFAOYSA-N 0 0 185.226 3.230 10 30 AGEERN CCc1ccc2oc(C#N)c(C)c2c1 52068759 343299651 /nfs/dbraw/zinc/29/96/51/343299651.db2.gz GERMCUZCVZXTKV-UHFFFAOYSA-N 0 0 185.226 3.175 10 30 AGEERN CCc1c(C#N)oc2ccc(C)cc12 52068719 343299715 /nfs/dbraw/zinc/29/97/15/343299715.db2.gz ACZSMHOONFSUKW-UHFFFAOYSA-N 0 0 185.226 3.175 10 30 AGEERN C=C[C@H](C)Sc1ccc(N)cc1C 52142537 343301382 /nfs/dbraw/zinc/30/13/82/343301382.db2.gz VZBVUVYXFYOJBM-VIFPVBQESA-N 0 0 193.315 3.244 10 30 AGEERN C=C[C@@H](C)Sc1ccc(N)cc1C 52142539 343301533 /nfs/dbraw/zinc/30/15/33/343301533.db2.gz VZBVUVYXFYOJBM-SECBINFHSA-N 0 0 193.315 3.244 10 30 AGEERN C=C[C@H](C)Sc1ccc(C)cc1N 52142531 343301548 /nfs/dbraw/zinc/30/15/48/343301548.db2.gz FLMWEUUBTOABIQ-VIFPVBQESA-N 0 0 193.315 3.244 10 30 AGEERN CC(C)Nc1ccc(Cl)cc1C#N 52856658 343311341 /nfs/dbraw/zinc/31/13/41/343311341.db2.gz DBZGCSSJKARRSA-UHFFFAOYSA-N 0 0 194.665 3.032 10 30 AGEERN CCC(C#N)(CC)c1cccs1 52901752 343311533 /nfs/dbraw/zinc/31/15/33/343311533.db2.gz GUVKLSJBZXHXST-UHFFFAOYSA-N 0 0 179.288 3.329 10 30 AGEERN CCCOc1cccc(Cl)c1C#N 52909118 343311827 /nfs/dbraw/zinc/31/18/27/343311827.db2.gz QELRQWIEUCFFIG-UHFFFAOYSA-N 0 0 195.649 3.000 10 30 AGEERN CCSc1cccc(Cl)c1C#N 52909213 343312123 /nfs/dbraw/zinc/31/21/23/343312123.db2.gz QROHFOOFMUEWFZ-UHFFFAOYSA-N 0 0 197.690 3.324 10 30 AGEERN CCCc1ccc2oc(C#N)cc2c1 53333201 343314362 /nfs/dbraw/zinc/31/43/62/343314362.db2.gz YDDVPWIWJWRFFE-UHFFFAOYSA-N 0 0 185.226 3.257 10 30 AGEERN CC[C@H](C#N)C(=O)C1CCCCCC1 53714862 343315111 /nfs/dbraw/zinc/31/51/11/343315111.db2.gz SIJGDBKSXVHKHE-SNVBAGLBSA-N 0 0 193.290 3.076 10 30 AGEERN CC[C@@H](C#N)C(=O)C1CCCCCC1 53714861 343315280 /nfs/dbraw/zinc/31/52/80/343315280.db2.gz SIJGDBKSXVHKHE-JTQLQIEISA-N 0 0 193.290 3.076 10 30 AGEERN C=CCc1cc(C)cc(Cl)c1O 54350003 343321991 /nfs/dbraw/zinc/32/19/91/343321991.db2.gz WSPROWIXZQORLB-UHFFFAOYSA-N 0 0 182.650 3.083 10 30 AGEERN CCC(C)(C)C(=O)C1=CCCCC1 54402201 343323129 /nfs/dbraw/zinc/32/31/29/343323129.db2.gz OUBDMYHOXHOPHC-UHFFFAOYSA-N 0 0 180.291 3.492 10 30 AGEERN C#CCC(=O)c1ccc2ccccc2c1 54439893 343324155 /nfs/dbraw/zinc/32/41/55/343324155.db2.gz NGAXYXSJCLZDRM-UHFFFAOYSA-N 0 0 194.233 3.046 10 30 AGEERN CC(C)C1CCC(Cl)(C#N)CC1 54557732 343325849 /nfs/dbraw/zinc/32/58/49/343325849.db2.gz ZSOXACQHEAJFID-UHFFFAOYSA-N 0 0 185.698 3.334 10 30 AGEERN C=C[C@H](C)[C@@H]1C[C@H](C(C)C)CC[C@@H]1O 54631435 343327053 /nfs/dbraw/zinc/32/70/53/343327053.db2.gz QGLHVYMIPJAJCO-RNJOBUHISA-N 0 0 196.334 3.242 10 30 AGEERN C=C[C@H](C)[C@@H]1C[C@H](C(C)C)CC[C@H]1O 54631438 343327237 /nfs/dbraw/zinc/32/72/37/343327237.db2.gz QGLHVYMIPJAJCO-QNWHQSFQSA-N 0 0 196.334 3.242 10 30 AGEERN C=C[C@H](C)[C@@H]1C[C@@H](C(C)C)CC[C@H]1O 54631440 343327312 /nfs/dbraw/zinc/32/73/12/343327312.db2.gz QGLHVYMIPJAJCO-ZDEQEGDKSA-N 0 0 196.334 3.242 10 30 AGEERN C=C[C@H](C)[C@@H]1C[C@@H](C(C)C)CC[C@@H]1O 54631437 343327449 /nfs/dbraw/zinc/32/74/49/343327449.db2.gz QGLHVYMIPJAJCO-CYDGBPFRSA-N 0 0 196.334 3.242 10 30 AGEERN CS[C@H](CC#N)c1ccccc1 55022861 343332551 /nfs/dbraw/zinc/33/25/51/343332551.db2.gz KQIVCWIYNVQHRL-SNVBAGLBSA-N 0 0 177.272 3.004 10 30 AGEERN CS[C@@H](CC#N)c1ccccc1 55022858 343332556 /nfs/dbraw/zinc/33/25/56/343332556.db2.gz KQIVCWIYNVQHRL-JTQLQIEISA-N 0 0 177.272 3.004 10 30 AGEERN C[C@]1(c2cccc3ccccc23)CO1 55032427 343333306 /nfs/dbraw/zinc/33/33/06/343333306.db2.gz CTROMVDPOVCOIK-CYBMUJFWSA-N 0 0 184.238 3.085 10 30 AGEERN C[C@@]1(c2ccc3ccccc3c2)CO1 55032425 343333390 /nfs/dbraw/zinc/33/33/90/343333390.db2.gz KCMRKWFUMCAKES-ZDUSSCGKSA-N 0 0 184.238 3.085 10 30 AGEERN C[C@]1(c2ccc3ccccc3c2)CO1 55032423 343333479 /nfs/dbraw/zinc/33/34/79/343333479.db2.gz KCMRKWFUMCAKES-CYBMUJFWSA-N 0 0 184.238 3.085 10 30 AGEERN Cc1ccc(C(C)(C)C#N)cc1C 58518573 343339893 /nfs/dbraw/zinc/33/98/93/343339893.db2.gz HEKMPSGNDAFZJR-UHFFFAOYSA-N 0 0 173.259 3.105 10 30 AGEERN C/C=C(\C)C#Cc1ccccc1 59115551 343342220 /nfs/dbraw/zinc/34/22/20/343342220.db2.gz YTODPMXVDDUJFQ-QDEBKDIKSA-N 0 0 156.228 3.004 10 30 AGEERN CCCCCCCCON=O 59201177 343342989 /nfs/dbraw/zinc/34/29/89/343342989.db2.gz QPHJACNABSHDHC-UHFFFAOYSA-N 0 0 159.229 3.045 10 30 AGEERN C=CC[C@H](C)c1ccccc1 59201293 343343115 /nfs/dbraw/zinc/34/31/15/343343115.db2.gz VUXTURSVFKUIRT-JTQLQIEISA-N 0 0 146.233 3.366 10 30 AGEERN CC(C)Cc1ccc(CCC=O)cc1 59229384 343343242 /nfs/dbraw/zinc/34/32/42/343343242.db2.gz NSBVUMUHYMLXLM-UHFFFAOYSA-N 0 0 190.286 3.017 10 30 AGEERN C=CC(C=C)c1ccccc1 59317195 343343659 /nfs/dbraw/zinc/34/36/59/343343659.db2.gz DBSDMAPJGHBWAL-UHFFFAOYSA-N 0 0 144.217 3.142 10 30 AGEERN C#CCCCCC#Cc1ccccc1 59245439 343343745 /nfs/dbraw/zinc/34/37/45/343343745.db2.gz LTEFPBDFUVJVGU-UHFFFAOYSA-N 0 0 182.266 3.232 10 30 AGEERN C=C(C)C1=CC=C(C)CC1 59585784 343346047 /nfs/dbraw/zinc/34/60/47/343346047.db2.gz XNMPFDIYAMOYRM-UHFFFAOYSA-N 0 0 134.222 3.229 10 30 endogenous,in-man AGEERN C=C[C@@H](C)c1cccc(C)c1 59762548 343347614 /nfs/dbraw/zinc/34/76/14/343347614.db2.gz UDLHOBNZGVMRGP-SNVBAGLBSA-N 0 0 146.233 3.285 10 30 AGEERN Cc1cccc(C#CCC(C)C)c1 60195010 343351691 /nfs/dbraw/zinc/35/16/91/343351691.db2.gz CVYWJNFIKNMWGR-UHFFFAOYSA-N 0 0 172.271 3.393 10 30 AGEERN CCCCCCCC[C@H]1CCOC1=O 60274027 343352963 /nfs/dbraw/zinc/35/29/63/343352963.db2.gz AEADGZSTCJUXRK-NSHDSACASA-N 0 0 198.306 3.300 10 30 AGEERN C=C(Cl)CNc1ccc(F)c(C)c1 61097164 343355168 /nfs/dbraw/zinc/35/51/68/343355168.db2.gz CFKCXMBYTBKSEJ-UHFFFAOYSA-N 0 0 199.656 3.299 10 30 AGEERN C=C(C)CNc1ccc(F)c(C)c1 61097541 343355186 /nfs/dbraw/zinc/35/51/86/343355186.db2.gz BIYFPLCSZDHUQK-UHFFFAOYSA-N 0 0 179.238 3.122 10 30 AGEERN CC(C)(C#N)c1ccc(F)cc1Cl 62606968 343377062 /nfs/dbraw/zinc/37/70/62/343377062.db2.gz PUJZLSGUKAWWRL-UHFFFAOYSA-N 0 0 197.640 3.280 10 30 AGEERN CC=C=CC(=O)c1cc2ccccc2o1 62797229 343380176 /nfs/dbraw/zinc/38/01/76/343380176.db2.gz HWGHJAKEOKRXMO-UHFFFAOYSA-N 0 0 198.221 3.029 10 30 AGEERN C/C=C\C(=O)c1ccc(F)c(Cl)c1 62791755 343380179 /nfs/dbraw/zinc/38/01/79/343380179.db2.gz JEESLGQQXHEVEC-IHWYPQMZSA-N 0 0 198.624 3.238 10 30 AGEERN CCSc1cc(Cl)ccc1C#N 62790292 343380227 /nfs/dbraw/zinc/38/02/27/343380227.db2.gz GRHBZLMSFYUMQP-UHFFFAOYSA-N 0 0 197.690 3.324 10 30 AGEERN CC=CC(=O)c1cc2ccccc2o1 62797223 343380259 /nfs/dbraw/zinc/38/02/59/343380259.db2.gz IYMFBQCETURERP-UHFFFAOYSA-N 0 0 186.210 3.192 10 30 AGEERN CCCNc1ccc(C#N)cc1Cl 62790670 343380284 /nfs/dbraw/zinc/38/02/84/343380284.db2.gz OTTMNKDQBFONQM-UHFFFAOYSA-N 0 0 194.665 3.034 10 30 AGEERN N#CCCCCSC1CCCC1 62829658 343382729 /nfs/dbraw/zinc/38/27/29/343382729.db2.gz GPHXZPGOBJKCRM-UHFFFAOYSA-N 0 0 183.320 3.356 10 30 AGEERN C=C(Cl)Cn1cc(C)c(C)c1C 68944321 343415631 /nfs/dbraw/zinc/41/56/31/343415631.db2.gz JLQLTRULJJRVCV-UHFFFAOYSA-N 0 0 183.682 3.166 10 30 AGEERN CCCC[C@](Cl)(C#N)CC 68989389 343419754 /nfs/dbraw/zinc/41/97/54/343419754.db2.gz OUTHIFBNFRLGOH-QMMMGPOBSA-N 0 0 159.660 3.088 10 30 AGEERN Cc1ccccc1C1(C#N)CC(C)C1 70068575 343473055 /nfs/dbraw/zinc/47/30/55/343473055.db2.gz WDVCQHBAYVPLJH-UHFFFAOYSA-N 0 0 185.270 3.186 10 30 AGEERN Cc1ccc(C2(C#N)CC(C)C2)cc1 70068582 343473207 /nfs/dbraw/zinc/47/32/07/343473207.db2.gz DMIJFGYGZIMXQR-UHFFFAOYSA-N 0 0 185.270 3.186 10 30 AGEERN C=C(C)COc1cccc(Cl)c1 70233558 343484589 /nfs/dbraw/zinc/48/45/89/343484589.db2.gz FNDCBUIZBGRNJF-UHFFFAOYSA-N 0 0 182.650 3.295 10 30 AGEERN CC(=O)/C=C/c1ccc(Cl)c(F)c1 70586480 343497222 /nfs/dbraw/zinc/49/72/22/343497222.db2.gz FUOORLXSQLORHR-NSCUHMNNSA-N 0 0 198.624 3.081 10 30 AGEERN C=C(C)CSc1cc(N)cc(F)c1 70588992 343498648 /nfs/dbraw/zinc/49/86/48/343498648.db2.gz IJYBPZBPBGCLDR-UHFFFAOYSA-N 0 0 197.278 3.076 10 30 AGEERN C=CCCCNc1cccc(C)c1 70591202 343498806 /nfs/dbraw/zinc/49/88/06/343498806.db2.gz FPTUZRBABBNGNQ-UHFFFAOYSA-N 0 0 175.275 3.373 10 30 AGEERN C=CCCCNc1ccccc1F 70591396 343499024 /nfs/dbraw/zinc/49/90/24/343499024.db2.gz FLZLENVWWKHYCC-UHFFFAOYSA-N 0 0 179.238 3.204 10 30 AGEERN C=CCCNc1ccc(F)cc1C 70591433 343499050 /nfs/dbraw/zinc/49/90/50/343499050.db2.gz ACUMLGRQYNBZHE-UHFFFAOYSA-N 0 0 179.238 3.122 10 30 AGEERN C=CCCNc1cc(C)ccc1C 70591460 343499266 /nfs/dbraw/zinc/49/92/66/343499266.db2.gz BSOFNBJNWSQMNS-UHFFFAOYSA-N 0 0 175.275 3.291 10 30 AGEERN C=CCCNc1ccc2c(c1)CCC2 70591339 343499276 /nfs/dbraw/zinc/49/92/76/343499276.db2.gz DKKJKUADNKGRFW-UHFFFAOYSA-N 0 0 187.286 3.163 10 30 AGEERN C=CCCNc1ccccc1CC 70591423 343499286 /nfs/dbraw/zinc/49/92/86/343499286.db2.gz FHAWICCYNBGRAS-UHFFFAOYSA-N 0 0 175.275 3.237 10 30 AGEERN C=CCCC[C@H](O)c1ccc(C)cc1 70593650 343499417 /nfs/dbraw/zinc/49/94/17/343499417.db2.gz CGOZUFAINHFSID-ZDUSSCGKSA-N 0 0 190.286 3.385 10 30 AGEERN C=CCCC(=O)c1cc(F)cc(F)c1 70593503 343499442 /nfs/dbraw/zinc/49/94/42/343499442.db2.gz FPXUQUBLXQTOKM-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN C=CCC[C@@H](O)c1ccc(Cl)cc1 70593640 343499444 /nfs/dbraw/zinc/49/94/44/343499444.db2.gz YXPRUZITRUXZEF-LLVKDONJSA-N 0 0 196.677 3.340 10 30 AGEERN C=CCCC(=O)c1ccccc1Cl 70593533 343499462 /nfs/dbraw/zinc/49/94/62/343499462.db2.gz NZZILKDGDFVILI-UHFFFAOYSA-N 0 0 194.661 3.489 10 30 AGEERN C=CCCC(=O)c1cc(F)ccc1C 70593537 343499502 /nfs/dbraw/zinc/49/95/02/343499502.db2.gz ZFGISAFGAHFDEJ-UHFFFAOYSA-N 0 0 192.233 3.283 10 30 AGEERN C=CCCC(=O)c1ccc(F)c(C)c1 70593481 343499616 /nfs/dbraw/zinc/49/96/16/343499616.db2.gz MRFZEQODPLWORH-UHFFFAOYSA-N 0 0 192.233 3.283 10 30 AGEERN C=CCCC(=O)c1cc(F)ccc1F 70593593 343499629 /nfs/dbraw/zinc/49/96/29/343499629.db2.gz HMXNREOVSKOUKK-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN C=CCC[C@H](O)c1ccccc1Cl 70593847 343499657 /nfs/dbraw/zinc/49/96/57/343499657.db2.gz GNTDXCQJLFPYCP-NSHDSACASA-N 0 0 196.677 3.340 10 30 AGEERN C=CCCC(=O)c1ccccc1C 70593467 343499667 /nfs/dbraw/zinc/49/96/67/343499667.db2.gz XIFMOMGOPRLGOO-UHFFFAOYSA-N 0 0 174.243 3.144 10 30 AGEERN C=CCCC(=O)c1ccc(C)c(F)c1 70593471 343499711 /nfs/dbraw/zinc/49/97/11/343499711.db2.gz UJVIFWAMJAVHMU-UHFFFAOYSA-N 0 0 192.233 3.283 10 30 AGEERN C=CCCC(=O)c1cccc(C)c1 70593469 343499728 /nfs/dbraw/zinc/49/97/28/343499728.db2.gz GSQYARKMRSTOPD-UHFFFAOYSA-N 0 0 174.243 3.144 10 30 AGEERN C=CCC[C@@H](O)c1ccccc1Cl 70593848 343499815 /nfs/dbraw/zinc/49/98/15/343499815.db2.gz GNTDXCQJLFPYCP-LLVKDONJSA-N 0 0 196.677 3.340 10 30 AGEERN C=CCCC(=O)c1ccc(CC)cc1 70593450 343499819 /nfs/dbraw/zinc/49/98/19/343499819.db2.gz QQVYIKMBMCNVNZ-UHFFFAOYSA-N 0 0 188.270 3.398 10 30 AGEERN C=CCCC(=O)c1ccc(F)c(F)c1 70593448 343499831 /nfs/dbraw/zinc/49/98/31/343499831.db2.gz MQHSTKOVDZLAOD-UHFFFAOYSA-N 0 0 196.196 3.114 10 30 AGEERN CC1(C)CCC(Cl)(C#N)CC1 70654668 343520358 /nfs/dbraw/zinc/52/03/58/343520358.db2.gz YKZSZMYTKCUZIQ-UHFFFAOYSA-N 0 0 171.671 3.088 10 30 AGEERN O=CCCCc1cccc2ccccc12 70738928 343527849 /nfs/dbraw/zinc/52/78/49/343527849.db2.gz RIEYVSPLMBEGOX-UHFFFAOYSA-N 0 0 198.265 3.361 10 30 AGEERN C=CCCCCC[C@@H](O)C(C)C 70777783 343531702 /nfs/dbraw/zinc/53/17/02/343531702.db2.gz FSJZGRKPRPUPQW-LLVKDONJSA-N 0 0 170.296 3.140 10 30 AGEERN C=CCCCCC[C@H](O)C(C)C 70777786 343531860 /nfs/dbraw/zinc/53/18/60/343531860.db2.gz FSJZGRKPRPUPQW-NSHDSACASA-N 0 0 170.296 3.140 10 30 AGEERN Cc1ccc(C(C)(C)C#N)c(C)c1C 71791771 343559019 /nfs/dbraw/zinc/55/90/19/343559019.db2.gz LDOCHKHDXSLHMU-UHFFFAOYSA-N 0 0 187.286 3.413 10 30 AGEERN C[C@H](CCC#N)c1ccccc1 75544171 343577041 /nfs/dbraw/zinc/57/70/41/343577041.db2.gz OHJHONYMEXPATE-SNVBAGLBSA-N 0 0 159.232 3.094 10 30 AGEERN CC(C)=CCCC(C)(C)CC=O 75557087 343577636 /nfs/dbraw/zinc/57/76/36/343577636.db2.gz JUEZFQLAUISKPL-UHFFFAOYSA-N 0 0 168.280 3.348 10 30 AGEERN N#CCCc1ccc2ccccc2c1 75575715 343577764 /nfs/dbraw/zinc/57/77/64/343577764.db2.gz TYIPLDPCJFHXIG-UHFFFAOYSA-N 0 0 181.238 3.296 10 30 AGEERN Cc1cccc(C2=CC(=O)CCC2)c1 75864699 343578848 /nfs/dbraw/zinc/57/88/48/343578848.db2.gz BXSXAGWGAFARMD-UHFFFAOYSA-N 0 0 186.254 3.131 10 30 AGEERN C/C=C/C(=O)c1cc(C)cc(C)c1 76600386 343579967 /nfs/dbraw/zinc/57/99/67/343579967.db2.gz WYJJHGKHKGKSEA-SNAWJCMRSA-N 0 0 174.243 3.062 10 30 AGEERN CCCCCCCCSCC=O 78497440 343583164 /nfs/dbraw/zinc/58/31/64/343583164.db2.gz QCXHWPKUSWMCSZ-UHFFFAOYSA-N 0 0 188.336 3.279 10 30 AGEERN C=CCC/C=C/C(F)(F)F 79425362 343588562 /nfs/dbraw/zinc/58/85/62/343588562.db2.gz LLFYOFVOPGHZLL-AATRIKPKSA-N 0 0 150.143 3.071 10 30 AGEERN C=CCCCOc1ccccc1F 79584650 343589287 /nfs/dbraw/zinc/58/92/87/343589287.db2.gz HXOARJGPQPSFQF-UHFFFAOYSA-N 0 0 180.222 3.171 10 30 AGEERN O=CCCCCC1CCCCC1 79758163 343589673 /nfs/dbraw/zinc/58/96/73/343589673.db2.gz MPRADPNMDLZJAQ-UHFFFAOYSA-N 0 0 168.280 3.326 10 30 AGEERN C#CC[C@@H](CC)CCCC 79647616 343589687 /nfs/dbraw/zinc/58/96/87/343589687.db2.gz AVMICIAPOZYFNP-SNVBAGLBSA-N 0 0 138.254 3.226 10 30 AGEERN C#CC[C@H](CC)CCCC 79647615 343589947 /nfs/dbraw/zinc/58/99/47/343589947.db2.gz AVMICIAPOZYFNP-JTQLQIEISA-N 0 0 138.254 3.226 10 30 AGEERN CCCCCC/C=C\CCCO 80350032 343591198 /nfs/dbraw/zinc/59/11/98/343591198.db2.gz YJWNRXDSSUWGEY-FPLPWBNLSA-N 0 0 170.296 3.286 10 30 AGEERN CC(=O)/C=C/c1ccc2occc2c1 80859901 343592555 /nfs/dbraw/zinc/59/25/55/343592555.db2.gz UTTMHNLCTUQYLR-NSCUHMNNSA-N 0 0 186.210 3.035 10 30 AGEERN CC(=O)/C=C\c1ccc2occc2c1 80859896 343592573 /nfs/dbraw/zinc/59/25/73/343592573.db2.gz UTTMHNLCTUQYLR-IHWYPQMZSA-N 0 0 186.210 3.035 10 30 AGEERN C=CC/C=C\CCCC 81224650 343593528 /nfs/dbraw/zinc/59/35/28/343593528.db2.gz ZHDCVEXTJJYIGZ-CLFYSBASSA-N 0 0 124.227 3.309 10 30 AGEERN C#C[C@H](C)CCC=C(C)C 82022637 343594665 /nfs/dbraw/zinc/59/46/65/343594665.db2.gz LATOSUYHVBXYFF-JTQLQIEISA-N 0 0 136.238 3.002 10 30 AGEERN C=C[C@H](C)c1ccc(C)cc1 82089966 343595319 /nfs/dbraw/zinc/59/53/19/343595319.db2.gz IWCCUGRFMOPUST-JTQLQIEISA-N 0 0 146.233 3.285 10 30 AGEERN C=C[C@@H](C)c1ccc(C)cc1 82089967 343595557 /nfs/dbraw/zinc/59/55/57/343595557.db2.gz IWCCUGRFMOPUST-SNVBAGLBSA-N 0 0 146.233 3.285 10 30 AGEERN C=CC/C=C\c1ccccc1 82152245 343595597 /nfs/dbraw/zinc/59/55/97/343595597.db2.gz QSGNIZYSOOADSE-YVMONPNESA-N 0 0 144.217 3.276 10 30 AGEERN C=CCC(=C)COc1ccccc1 82225982 343595848 /nfs/dbraw/zinc/59/58/48/343595848.db2.gz CPTIUHIMVNIRDR-UHFFFAOYSA-N 0 0 174.243 3.198 10 30 AGEERN C=CCCCOc1cccc(C)c1 82865212 343614567 /nfs/dbraw/zinc/61/45/67/343614567.db2.gz ABPGUAMGGYGDLD-UHFFFAOYSA-N 0 0 176.259 3.340 10 30 AGEERN C=CCCCOc1ccccc1C 82865104 343614645 /nfs/dbraw/zinc/61/46/45/343614645.db2.gz AEWIHETWRVFIRY-UHFFFAOYSA-N 0 0 176.259 3.340 10 30 AGEERN C=CCCOc1ccc(C)cc1C 82865357 343614705 /nfs/dbraw/zinc/61/47/05/343614705.db2.gz FKDVTWMFWZQJFE-UHFFFAOYSA-N 0 0 176.259 3.258 10 30 AGEERN Cc1cc2c(Cl)c(C#N)ccc2[nH]1 83277713 343618116 /nfs/dbraw/zinc/61/81/16/343618116.db2.gz RITCEXAVPNPZQE-UHFFFAOYSA-N 0 0 190.633 3.001 10 30 AGEERN CCCSCCCC(C)(C)C#N 83642786 343623162 /nfs/dbraw/zinc/62/31/62/343623162.db2.gz GYZYJEVOGWYFLN-UHFFFAOYSA-N 0 0 185.336 3.460 10 30 AGEERN Cc1cccc(C2(C#N)CC=CC2)c1 83740385 343623786 /nfs/dbraw/zinc/62/37/86/343623786.db2.gz RNLMNRSRSKSDDH-UHFFFAOYSA-N 0 0 183.254 3.106 10 30 AGEERN N#CC1(Cc2ccc(F)cc2)CCC1 83776001 343624012 /nfs/dbraw/zinc/62/40/12/343624012.db2.gz KQQIWKTYDQSTHW-UHFFFAOYSA-N 0 0 189.233 3.062 10 30 AGEERN N#CC1(Cc2cccc(F)c2)CCC1 83775956 343624015 /nfs/dbraw/zinc/62/40/15/343624015.db2.gz OWOPIZQQVRUZOH-UHFFFAOYSA-N 0 0 189.233 3.062 10 30 AGEERN CCCC1(C#N)CCCCC1 83775536 343624270 /nfs/dbraw/zinc/62/42/70/343624270.db2.gz MXGATMQEBOBZMY-UHFFFAOYSA-N 0 0 151.253 3.261 10 30 AGEERN Cc1ccc([C@@H](C)CC#N)cc1 83962829 343628919 /nfs/dbraw/zinc/62/89/19/343628919.db2.gz XHPJPLJBQPXNGJ-JTQLQIEISA-N 0 0 159.232 3.012 10 30 AGEERN C=CCCOc1cc(C)ccc1C 84437886 343637015 /nfs/dbraw/zinc/63/70/15/343637015.db2.gz IFTBDHOFNBKIOG-UHFFFAOYSA-N 0 0 176.259 3.258 10 30 AGEERN C=CCCOc1cccc(Cl)c1 84437882 343637145 /nfs/dbraw/zinc/63/71/45/343637145.db2.gz FSSJIDBURBFIDP-UHFFFAOYSA-N 0 0 182.650 3.295 10 30 AGEERN C=C1C(C)=CCCC1(C)C 85644689 343645822 /nfs/dbraw/zinc/64/58/22/343645822.db2.gz FMXKKHBXBBAQBC-UHFFFAOYSA-N 0 0 136.238 3.309 10 30 biogenic,in-vitro AGEERN CCCCCCCC/C=N/O 86047228 343649299 /nfs/dbraw/zinc/64/92/99/343649299.db2.gz WIXWMTMSISERBV-MDZDMXLPSA-N 0 0 157.257 3.197 10 30 AGEERN C=C(C)[C@@H]1CCC=CC1=C 86034752 343649419 /nfs/dbraw/zinc/64/94/19/343649419.db2.gz HZHNTXKWFDHZIG-JTQLQIEISA-N 0 0 134.222 3.085 10 30 AGEERN C=C(C)[C@H]1CCC=C(C)C1 86034080 343649427 /nfs/dbraw/zinc/64/94/27/343649427.db2.gz JWQKMEKSFPNAIB-JTQLQIEISA-N 0 0 136.238 3.309 10 30 AGEERN C=C(C)[C@H]1CCC=CC1=C 86034755 343649470 /nfs/dbraw/zinc/64/94/70/343649470.db2.gz HZHNTXKWFDHZIG-SNVBAGLBSA-N 0 0 134.222 3.085 10 30 AGEERN CC/C(=N/O)c1c(C)cc(C)cc1C 90372479 343675076 /nfs/dbraw/zinc/67/50/76/343675076.db2.gz QTKHETHPHHFPAV-QBFSEMIESA-N 0 0 191.274 3.200 10 30 AGEERN CCCCCCC[C@@H]1C[C@@H](C)OC1=O 95619732 343684343 /nfs/dbraw/zinc/68/43/43/343684343.db2.gz ZFKUTGNRVJOCIO-GHMZBOCLSA-N 0 0 198.306 3.299 10 30 endogenous,in-man AGEERN C=CC[C@@H](C)C(=O)OCCCCCC 95620578 343684548 /nfs/dbraw/zinc/68/45/48/343684548.db2.gz GEDRGVNPMIOGRX-LLVKDONJSA-N 0 0 198.306 3.322 10 30 endogenous,in-man AGEERN C=CCc1ccc(C=C)cc1 95902398 343689139 /nfs/dbraw/zinc/68/91/39/343689139.db2.gz NEQQUZIHFXJYLI-UHFFFAOYSA-N 0 0 144.217 3.058 10 30 AGEERN Cc1cc(C(C)C)ccc1CCC=O 95938094 343691814 /nfs/dbraw/zinc/69/18/14/343691814.db2.gz NMDUUPWJBWOPKJ-UHFFFAOYSA-N 0 0 190.286 3.250 10 30 AGEERN C/C=C\C(=O)c1cc(C)cc(C)c1 96096098 343694524 /nfs/dbraw/zinc/69/45/24/343694524.db2.gz WYJJHGKHKGKSEA-PLNGDYQASA-N 0 0 174.243 3.062 10 30 AGEERN CC1=C[C@@H]2[C@H](C[C@@H]1/C(C)=N/O)C2(C)C 98213273 343707696 /nfs/dbraw/zinc/70/76/96/343707696.db2.gz 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/nfs/dbraw/zinc/95/63/18/343956318.db2.gz RYSDWAZEKPTHTK-NSHDSACASA-N 0 0 187.286 3.073 10 30 AGEERN C#C[C@@H](C)Nc1c(C)cccc1Cl 135171435 343956619 /nfs/dbraw/zinc/95/66/19/343956619.db2.gz ZAOQZWLXDJXDEX-SECBINFHSA-N 0 0 193.677 3.082 10 30 AGEERN C#C[C@H](C)Nc1c(C)cccc1Cl 135171415 343956633 /nfs/dbraw/zinc/95/66/33/343956633.db2.gz ZAOQZWLXDJXDEX-VIFPVBQESA-N 0 0 193.677 3.082 10 30 AGEERN C=C(Cl)CNc1c(C)cccc1F 135238201 343957880 /nfs/dbraw/zinc/95/78/80/343957880.db2.gz IVWRKEOKDLJQJS-UHFFFAOYSA-N 0 0 199.656 3.299 10 30 AGEERN CC(C)=CC(=O)C=C1CCCCC1 135358191 343960070 /nfs/dbraw/zinc/96/00/70/343960070.db2.gz OMFDBNAWUZPEME-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN O=C1C=C([C@@H]2C[C@H]2c2ccccc2)CC1 135400980 343960992 /nfs/dbraw/zinc/96/09/92/343960992.db2.gz IRTNVNKEJLHQQW-KBPBESRZSA-N 0 0 198.265 3.079 10 30 AGEERN O=C1C=C([C@H]2C[C@@H]2c2ccccc2)CC1 135400962 343961191 /nfs/dbraw/zinc/96/11/91/343961191.db2.gz IRTNVNKEJLHQQW-ZIAGYGMSSA-N 0 0 198.265 3.079 10 30 AGEERN O=C1C=C([C@H]2C[C@H]2c2ccccc2)CC1 135400938 343961222 /nfs/dbraw/zinc/96/12/22/343961222.db2.gz IRTNVNKEJLHQQW-UONOGXRCSA-N 0 0 198.265 3.079 10 30 AGEERN CC1(C)CC(=O)C=C(C2CCC2)C1 135399841 343961245 /nfs/dbraw/zinc/96/12/45/343961245.db2.gz VKMZLDNWYNODNP-UHFFFAOYSA-N 0 0 178.275 3.102 10 30 AGEERN C=C[C@@H](C)Oc1ccc(F)c(C)c1 135410366 343961876 /nfs/dbraw/zinc/96/18/76/343961876.db2.gz UCZWFAQKCWMVLZ-SECBINFHSA-N 0 0 180.222 3.087 10 30 AGEERN C=C[C@H](C)Oc1ccc(F)c(C)c1 135410345 343962133 /nfs/dbraw/zinc/96/21/33/343962133.db2.gz UCZWFAQKCWMVLZ-VIFPVBQESA-N 0 0 180.222 3.087 10 30 AGEERN C=CC1=CCCC2=CC(=O)CC[C@]12C 135777857 343967305 /nfs/dbraw/zinc/96/73/05/343967305.db2.gz VOLBAJZNPOEMFU-CYBMUJFWSA-N 0 0 188.270 3.188 10 30 AGEERN C=CC1=CCCC2=CC(=O)CC[C@@]12C 135777819 343967510 /nfs/dbraw/zinc/96/75/10/343967510.db2.gz VOLBAJZNPOEMFU-ZDUSSCGKSA-N 0 0 188.270 3.188 10 30 AGEERN C=C[C@H](C)CCc1ccccc1 135759615 343967640 /nfs/dbraw/zinc/96/76/40/343967640.db2.gz 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/nfs/dbraw/zinc/98/15/89/343981589.db2.gz GKZLSOVFHTYFFI-AOOOYVTPSA-N 0 0 136.238 3.143 10 30 AGEERN C=C(C)[C@H](CC)Nc1ccccc1 136670442 343981992 /nfs/dbraw/zinc/98/19/92/343981992.db2.gz JMMHCFHCCXZGPN-LBPRGKRZSA-N 0 0 175.275 3.453 10 30 AGEERN CC(=O)/C=C(\C)c1ccc(Cl)cc1 136849682 343982186 /nfs/dbraw/zinc/98/21/86/343982186.db2.gz VZBPTUDNQNQCKV-BQYQJAHWSA-N 0 0 194.661 3.332 10 30 AGEERN C#C/C=C(\C)CCC=C(C)C 136858315 343982351 /nfs/dbraw/zinc/98/23/51/343982351.db2.gz SJXNBIFDWPOVMU-YRNVUSSQSA-N 0 0 148.249 3.312 10 30 AGEERN C=C=C(CC=C)CCCC 136878721 343982413 /nfs/dbraw/zinc/98/24/13/343982413.db2.gz PZULURJLIGCSMC-UHFFFAOYSA-N 0 0 136.238 3.464 10 30 AGEERN C=CCCCC#Cc1ccccc1 137210820 343984056 /nfs/dbraw/zinc/98/40/56/343984056.db2.gz DQLFIAWYTLQRTK-UHFFFAOYSA-N 0 0 170.255 3.394 10 30 AGEERN O=C1CCC=C1c1ccc(Cl)cc1 137242173 343984179 /nfs/dbraw/zinc/98/41/79/343984179.db2.gz LSQBTNXZAQKIIX-UHFFFAOYSA-N 0 0 192.645 3.086 10 30 AGEERN C=C=C[C@@H](O)CCCCCCC 137159190 343984187 /nfs/dbraw/zinc/98/41/87/343984187.db2.gz RKAQZCYXAFHXCF-LLVKDONJSA-N 0 0 168.280 3.049 10 30 AGEERN CC(C)/C=C/C(=O)c1ccccc1 137282044 343984484 /nfs/dbraw/zinc/98/44/84/343984484.db2.gz QCYGPTGTYIBYNG-CMDGGOBGSA-N 0 0 174.243 3.082 10 30 AGEERN O=C1CCC=C1Sc1ccccc1 137638210 343986377 /nfs/dbraw/zinc/98/63/77/343986377.db2.gz ICPWBZQTTNZFGD-UHFFFAOYSA-N 0 0 190.267 3.026 10 30 AGEERN CC/C(=C\C(C)=O)c1ccccc1 137830257 343986793 /nfs/dbraw/zinc/98/67/93/343986793.db2.gz HJONHHOOQCDRID-PKNBQFBNSA-N 0 0 174.243 3.069 10 30 AGEERN C#CCCCCc1ccc(OC)cc1 137721671 343986924 /nfs/dbraw/zinc/98/69/24/343986924.db2.gz VMCCQAWZMUWDHH-UHFFFAOYSA-N 0 0 188.270 3.041 10 30 AGEERN CC(C)[C@H]1C=C(CC=O)[C@H](C)CC1 137712613 343986986 /nfs/dbraw/zinc/98/69/86/343986986.db2.gz VCCNUBRVJFUPPB-GHMZBOCLSA-N 0 0 180.291 3.204 10 30 AGEERN C=CC[C@H]1CCc2ccccc2C1 138022914 343987565 /nfs/dbraw/zinc/98/75/65/343987565.db2.gz JIRHQQXKSYAUHX-NSHDSACASA-N 0 0 172.271 3.368 10 30 AGEERN C=CC[C@@H]1CCc2ccccc2C1 138022843 343987684 /nfs/dbraw/zinc/98/76/84/343987684.db2.gz JIRHQQXKSYAUHX-LLVKDONJSA-N 0 0 172.271 3.368 10 30 AGEERN ClC#CC(Cl)=C(Cl)Cl 138144620 343988019 /nfs/dbraw/zinc/98/80/19/343988019.db2.gz YOKYQLFAWHTQRR-UHFFFAOYSA-N 0 0 189.856 3.072 10 30 AGEERN CCCCCCC/C=C/CCO 138262818 343988309 /nfs/dbraw/zinc/98/83/09/343988309.db2.gz UKRXSDKQJLHHDN-CMDGGOBGSA-N 0 0 170.296 3.286 10 30 AGEERN C#Cc1ccc(CCCCCC)cn1 138530653 343989257 /nfs/dbraw/zinc/98/92/57/343989257.db2.gz MRPYJZLQFBPMIM-UHFFFAOYSA-N 0 0 187.286 3.186 10 30 AGEERN C#Cc1ccc(CCCCCC)nc1 138538062 343989555 /nfs/dbraw/zinc/98/95/55/343989555.db2.gz JVXALQWTVBJACI-UHFFFAOYSA-N 0 0 187.286 3.186 10 30 AGEERN C=CC(=O)c1ccccc1C(C)C 139007888 343991951 /nfs/dbraw/zinc/99/19/51/343991951.db2.gz ZTFLOELXEINNCX-UHFFFAOYSA-N 0 0 174.243 3.179 10 30 AGEERN C=C(CSC)c1ccccc1 139036874 343992602 /nfs/dbraw/zinc/99/26/02/343992602.db2.gz FUMLEXLYUWYEMI-UHFFFAOYSA-N 0 0 164.273 3.063 10 30 AGEERN CC(=O)/C(C)=C/c1ccc(Cl)cc1 139355632 343994441 /nfs/dbraw/zinc/99/44/41/343994441.db2.gz HRCLEAQCMYJPSB-BQYQJAHWSA-N 0 0 194.661 3.332 10 30 AGEERN O=C(C1=CCCC1)C1=CCCCC1 139630566 343995743 /nfs/dbraw/zinc/99/57/43/343995743.db2.gz VUHQQVNIMMLGRU-UHFFFAOYSA-N 0 0 176.259 3.166 10 30 AGEERN C#CCCCC(C)=C1C=CC=C1 139673669 343995845 /nfs/dbraw/zinc/99/58/45/343995845.db2.gz AHBGZQZHXNRUAY-UHFFFAOYSA-N 0 0 158.244 3.232 10 30 AGEERN CC(C)=CCCC1=CC(=O)CC1 139909265 343996830 /nfs/dbraw/zinc/99/68/30/343996830.db2.gz CQPRAOZGDDYCOF-UHFFFAOYSA-N 0 0 164.248 3.022 10 30 AGEERN C=CCCC[C@H](O)CCCCC 139959203 343997449 /nfs/dbraw/zinc/99/74/49/343997449.db2.gz RAEXGGNYJRMDES-NSHDSACASA-N 0 0 170.296 3.284 10 30 AGEERN C=CCCCCC[C@H](C)OC(C)=O 140352793 343999527 /nfs/dbraw/zinc/99/95/27/343999527.db2.gz YDXIXSULUBLPMN-JTQLQIEISA-N 0 0 184.279 3.075 10 30 AGEERN CC[C@@H]1C=Cc2ccccc2[C@H]1C=O 140487609 344000554 /nfs/dbraw/zinc/00/05/54/344000554.db2.gz WPWXLAIDIQHVIH-MFKMUULPSA-N 0 0 186.254 3.022 10 30 AGEERN CC(C)(C=O)c1ccc2ccccc2c1 140558605 344000684 /nfs/dbraw/zinc/00/06/84/344000684.db2.gz JHYXHDXQLGDDBR-UHFFFAOYSA-N 0 0 198.265 3.316 10 30 AGEERN CC1=C2C(=O)CCC[C@H](C)[C@@H]2CC1 140849331 344002137 /nfs/dbraw/zinc/00/21/37/344002137.db2.gz ISGVLLVQHMFRSF-WPRPVWTQSA-N 0 0 178.275 3.102 10 30 AGEERN C#Cc1ccc(Nc2ccccc2)cc1 140827966 344002177 /nfs/dbraw/zinc/00/21/77/344002177.db2.gz KFOIUZTXXNHRDV-UHFFFAOYSA-N 0 0 193.249 3.412 10 30 AGEERN C#CCCCCCCCCC#N 141005235 344003136 /nfs/dbraw/zinc/00/31/36/344003136.db2.gz AJLFOTODLOYHIM-UHFFFAOYSA-N 0 0 163.264 3.264 10 30 AGEERN C=C(C)Cc1c(C)cc(C)cc1O 141119910 344003729 /nfs/dbraw/zinc/00/37/29/344003729.db2.gz IAVIWQHWQGEOQB-UHFFFAOYSA-N 0 0 176.259 3.128 10 30 AGEERN CC(=O)/C=C/c1cc(Cl)ccc1F 141358047 344005020 /nfs/dbraw/zinc/00/50/20/344005020.db2.gz DKELYLLGMQISOP-NSCUHMNNSA-N 0 0 198.624 3.081 10 30 AGEERN C=CCCCSC(C)C 142210184 344010888 /nfs/dbraw/zinc/01/08/88/344010888.db2.gz DGBOWGVVDUHCGS-UHFFFAOYSA-N 0 0 144.283 3.094 10 30 AGEERN CCC/C=C1/CCCCCC1=O 142331476 344011816 /nfs/dbraw/zinc/01/18/16/344011816.db2.gz SAOJAOUBHOOBPR-YFHOEESVSA-N 0 0 166.264 3.246 10 30 AGEERN N#CCc1cscc1-c1ccccc1 142380454 344012042 /nfs/dbraw/zinc/01/20/42/344012042.db2.gz CHUIFAFFCFPALU-UHFFFAOYSA-N 0 0 199.278 3.481 10 30 AGEERN CC(C)[C@H]1CC=C(CCC=O)CC1 142410197 344012426 /nfs/dbraw/zinc/01/24/26/344012426.db2.gz VZZSYXAVGYODQG-LBPRGKRZSA-N 0 0 180.291 3.348 10 30 AGEERN CC(C)[C@@H]1CC=C(CCC=O)CC1 142410397 344012549 /nfs/dbraw/zinc/01/25/49/344012549.db2.gz VZZSYXAVGYODQG-GFCCVEGCSA-N 0 0 180.291 3.348 10 30 AGEERN C=CC[C@@H](/C=C/C)C(C)C 142469594 344012956 /nfs/dbraw/zinc/01/29/56/344012956.db2.gz WMCVLUVNCUOTGP-PCGIRMHASA-N 0 0 138.254 3.411 10 30 AGEERN C=C1CCCC12CCCC2 142559913 344013507 /nfs/dbraw/zinc/01/35/07/344013507.db2.gz RXAJSOPMIMROMM-UHFFFAOYSA-N 0 0 136.238 3.287 10 30 AGEERN CCc1cc(C#N)ccc1C(F)(F)F 143099502 344016823 /nfs/dbraw/zinc/01/68/23/344016823.db2.gz DDNZNRNEBVGNNL-UHFFFAOYSA-N 0 0 199.175 3.139 10 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/nfs/dbraw/zinc/34/77/65/344347765.db2.gz QAFMETWDACOTDR-UHFFFAOYSA-N 0 0 180.272 3.124 10 30 AGEERN C=C(C)C(=O)c1c(F)ccc(C)c1F 169171638 344347808 /nfs/dbraw/zinc/34/78/08/344347808.db2.gz SZQHQWVEKVNLTL-UHFFFAOYSA-N 0 0 196.196 3.032 10 30 AGEERN C=C(C)C(=O)c1ccccc1SC 169179221 344347950 /nfs/dbraw/zinc/34/79/50/344347950.db2.gz MZLFJLFEBUULOW-UHFFFAOYSA-N 0 0 192.283 3.167 10 30 AGEERN C=CCCCC#C[Si](C)(C)C 196057053 344355443 /nfs/dbraw/zinc/35/54/43/344355443.db2.gz NOMKWYQKWJSPBI-UHFFFAOYSA-N 0 0 166.340 3.224 10 30 AGEERN CC(C)(C)/C=C/C#C[Si](C)(C)C 195879098 344355251 /nfs/dbraw/zinc/35/52/51/344355251.db2.gz OLVQDJQQUFWNGS-VQHVLOKHSA-N 0 0 180.367 3.470 10 30 AGEERN CC(C)(C)C#Cc1cccs1 196068115 344355398 /nfs/dbraw/zinc/35/53/98/344355398.db2.gz RVJRJKRENQGDSC-UHFFFAOYSA-N 0 0 164.273 3.146 10 30 AGEERN CC1=C2C(=O)CCC[C@@H](C)[C@H]2CC1 196068921 344355404 /nfs/dbraw/zinc/35/54/04/344355404.db2.gz ISGVLLVQHMFRSF-PSASIEDQSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C2C(=O)CCC[C@H](C)[C@H]2CC1 196068930 344355457 /nfs/dbraw/zinc/35/54/57/344355457.db2.gz ISGVLLVQHMFRSF-WCBMZHEXSA-N 0 0 178.275 3.102 10 30 AGEERN CC1=C2C(=O)CCC[C@@H](C)[C@@H]2CC1 196068904 344355475 /nfs/dbraw/zinc/35/54/75/344355475.db2.gz ISGVLLVQHMFRSF-SCZZXKLOSA-N 0 0 178.275 3.102 10 30 AGEERN C=C(C#C[Si](C)(C)C)[Si](C)(C)C 196041913 344355479 /nfs/dbraw/zinc/35/54/79/344355479.db2.gz ZCLNYRQLXRQDEF-UHFFFAOYSA-N 0 0 196.442 3.301 10 30 AGEERN C=CC[C@H](CCCCC)OC 196036753 344355502 /nfs/dbraw/zinc/35/55/02/344355502.db2.gz GROBLVPOYREWJO-SNVBAGLBSA-N 0 0 156.269 3.158 10 30 AGEERN Cc1ccc(C#C[Si](C)(C)C)s1 196075903 344355532 /nfs/dbraw/zinc/35/55/32/344355532.db2.gz FQTYBHVSVMOOOT-UHFFFAOYSA-N 0 0 194.375 3.285 10 30 AGEERN CCC(Cl)(Cl)/C=N/C(C)(C)C 196192178 344356151 /nfs/dbraw/zinc/35/61/51/344356151.db2.gz IRFPBHRSLPFARX-IZZDOVSWSA-N 0 0 196.121 3.440 10 30 AGEERN C[C@H]1CC(=O)C=C2CCCC[C@@]21C 196422239 344357313 /nfs/dbraw/zinc/35/73/13/344357313.db2.gz 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/nfs/dbraw/zinc/37/51/02/344375102.db2.gz MICDPXOGQSFTTD-QBFSEMIESA-N 0 0 189.258 3.077 10 30 AGEERN SCCCCCCC1=CCC=C1 206540894 344375579 /nfs/dbraw/zinc/37/55/79/344375579.db2.gz KSLFQNIXCWLNSS-UHFFFAOYSA-N 0 0 181.324 3.438 10 30 AGEERN CCCCC/C(Cl)=C\C(C)=O 207356355 344376102 /nfs/dbraw/zinc/37/61/02/344376102.db2.gz OGFSRFWQOVKDOC-VQHVLOKHSA-N 0 0 174.671 3.278 10 30 AGEERN CCCCCCCCC[C@@H]1O[C@@]1(C)[NH3+] 210009508 344376839 /nfs/dbraw/zinc/37/68/39/344376839.db2.gz FSHYGKKUYWQPSG-NWDGAFQWSA-N 0 0 199.338 3.201 10 30 AGEERN CCCCCCCCC[C@@H]1O[C@]1(C)[NH3+] 210009442 344377077 /nfs/dbraw/zinc/37/70/77/344377077.db2.gz FSHYGKKUYWQPSG-RYUDHWBXSA-N 0 0 199.338 3.201 10 30 AGEERN C=CC(C)(C)Oc1ccccc1OC 210495082 344377503 /nfs/dbraw/zinc/37/75/03/344377503.db2.gz WCZYOOATFHJSNL-UHFFFAOYSA-N 0 0 192.258 3.039 10 30 AGEERN CC1=C(/C=C/C(C)(C)C)CCC1=O 210544675 344377639 /nfs/dbraw/zinc/37/76/39/344377639.db2.gz OFKWLINHBRXGMK-BQYQJAHWSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1ccc(C#C/C=C/Cl)cc1 210765982 344377658 /nfs/dbraw/zinc/37/76/58/344377658.db2.gz MMKOKNMBJFDAOR-YCRREMRBSA-N 0 0 176.646 3.099 10 30 AGEERN Cc1cccc(C(F)(F)F)c1CC#N 214957986 344384413 /nfs/dbraw/zinc/38/44/13/344384413.db2.gz LUTKQYXHVNMJGD-UHFFFAOYSA-N 0 0 199.175 3.080 10 30 AGEERN C=C[C@H](O)/C=C\CCCCCC 215757775 344391979 /nfs/dbraw/zinc/39/19/79/344391979.db2.gz JYOVMDPIGLTFMW-JUDLJHIGSA-N 0 0 168.280 3.060 10 30 AGEERN C=C[C@@H](O)/C=C\CCCCCC 215757729 344392378 /nfs/dbraw/zinc/39/23/78/344392378.db2.gz JYOVMDPIGLTFMW-DWOQACPDSA-N 0 0 168.280 3.060 10 30 AGEERN C#CC1=C(C=C2CC2)CCCC1 215858255 344393673 /nfs/dbraw/zinc/39/36/73/344393673.db2.gz PFMUHBUEPIFRKS-UHFFFAOYSA-N 0 0 158.244 3.210 10 30 AGEERN CC(C)=CC(=O)C=C1CCCCC1 216303360 344396836 /nfs/dbraw/zinc/39/68/36/344396836.db2.gz RTSYCUPKRVEPMF-UHFFFAOYSA-N 0 0 178.275 3.412 10 30 AGEERN CC#CCCSCc1ccccc1 216394467 344397154 /nfs/dbraw/zinc/39/71/54/344397154.db2.gz YHCOIKWHJPKSFP-UHFFFAOYSA-N 0 0 190.311 3.333 10 30 AGEERN N#CCCC1(CCC#N)CCCC1 216452311 344397462 /nfs/dbraw/zinc/39/74/62/344397462.db2.gz APKSSKUTOAFQPW-UHFFFAOYSA-N 0 0 176.263 3.154 10 30 AGEERN CC(=O)/C(C)=C/c1ccccc1Cl 216514421 344398083 /nfs/dbraw/zinc/39/80/83/344398083.db2.gz IXYNRSGWRMOBEQ-BQYQJAHWSA-N 0 0 194.661 3.332 10 30 AGEERN CC1=C[C@@H]2[C@H](C[C@H]1/C(C)=N/O)C2(C)C 216683323 344398502 /nfs/dbraw/zinc/39/85/02/344398502.db2.gz ROWVVQNLCFRLBG-NQQRGSMTSA-N 0 0 193.290 3.075 10 30 AGEERN N#Cc1cc2ccccc2cc1Cl 216902060 344399443 /nfs/dbraw/zinc/39/94/43/344399443.db2.gz ZLGGPHAGXMGBFW-UHFFFAOYSA-N 0 0 187.629 3.365 10 30 AGEERN Cc1ccc([C@H](C#N)CC(C)C)cn1 217346805 344401420 /nfs/dbraw/zinc/40/14/20/344401420.db2.gz APCMPAUXFUYNOS-LBPRGKRZSA-N 0 0 188.274 3.043 10 30 AGEERN CCC/C(=N\O)c1ccc(Cl)cc1 217575781 344403446 /nfs/dbraw/zinc/40/34/46/344403446.db2.gz PIHRYNRUTPAUHI-ZRDIBKRKSA-N 0 0 197.665 3.318 10 30 AGEERN C/C(=N\O)c1ccc(C)c2ccccc12 217704559 344404843 /nfs/dbraw/zinc/40/48/43/344404843.db2.gz YRKWWUZTMXYHQN-GXDHUFHOSA-N 0 0 199.253 3.346 10 30 AGEERN C=C(CO[C@@H]1C=CCCCCC1)OC 217690333 344404938 /nfs/dbraw/zinc/40/49/38/344404938.db2.gz LPLUWQVEQAPSCQ-GFCCVEGCSA-N 0 0 196.290 3.052 10 30 AGEERN CCc1cccc2cc(CC#N)ccc12 218355195 344411487 /nfs/dbraw/zinc/41/14/87/344411487.db2.gz FLQNZOZQEFTQQH-UHFFFAOYSA-N 0 0 195.265 3.468 10 30 AGEERN CC(C)(C)/C=C/C1=CC(=O)CCC1 218390028 344412023 /nfs/dbraw/zinc/41/20/23/344412023.db2.gz ZCOYMBRWIONSSE-BQYQJAHWSA-N 0 0 178.275 3.268 10 30 AGEERN Cc1ccc2cccc(CC#N)c2c1 218548769 344413528 /nfs/dbraw/zinc/41/35/28/344413528.db2.gz SNHMPQOYQADMDM-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN Cc1ccccc1/C=C/CCC#N 218992336 344419197 /nfs/dbraw/zinc/41/91/97/344419197.db2.gz BERZVKCHGLASSF-FPYGCLRLSA-N 0 0 171.243 3.312 10 30 AGEERN Cc1ccc(C(=O)/C=C/Cl)cc1C 219465311 344424030 /nfs/dbraw/zinc/42/40/30/344424030.db2.gz PVAOTZKYPZWWIE-AATRIKPKSA-N 0 0 194.661 3.239 10 30 AGEERN C=CC(=O)/C=C/CCCCCC 219476318 344424617 /nfs/dbraw/zinc/42/46/17/344424617.db2.gz GNPASCMYPVMPIB-MDZDMXLPSA-N 0 0 166.264 3.268 10 30 AGEERN C=C(C)[C@H](O)c1ccc([C@@H]2C[C@@H]2C)o1 219896088 344428654 /nfs/dbraw/zinc/42/86/54/344428654.db2.gz SDOUPPMNSKJZSQ-SBMIAAHKSA-N 0 0 192.258 3.013 10 30 AGEERN C=C(C)C[C@H](O)[C@@H]1CCC[C@@H](C)C1 219908684 344429444 /nfs/dbraw/zinc/42/94/44/344429444.db2.gz YARQKNCVJSWFGO-UTUOFQBUSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(C)C[C@H](O)[C@H]1CCC[C@@H](C)C1 219908721 344429455 /nfs/dbraw/zinc/42/94/55/344429455.db2.gz YARQKNCVJSWFGO-WOPDTQHZSA-N 0 0 182.307 3.140 10 30 AGEERN C[Si](C)(C)/N=C/c1ccc(F)cc1 220245988 344431416 /nfs/dbraw/zinc/43/14/16/344431416.db2.gz KLJJLECJANYNRO-XYOKQWHBSA-N 0 0 195.313 3.080 10 30 AGEERN C[C@H](C=O)CC1C[C@H](C)C[C@@H](C)C1 220378382 344432004 /nfs/dbraw/zinc/43/20/04/344432004.db2.gz QZWUYKYOFGSHHN-MXWKQRLJSA-N 0 0 182.307 3.284 10 30 AGEERN C=C[C@H](OC(C)C)c1ccccc1 220715794 344434651 /nfs/dbraw/zinc/43/46/51/344434651.db2.gz SMERWFJYEDDWNJ-LBPRGKRZSA-N 0 0 176.259 3.339 10 30 AGEERN C/C=C\C(=O)CC1(C)CCCC1 220808180 344435777 /nfs/dbraw/zinc/43/57/77/344435777.db2.gz BNRCBKLGHMLAJN-UTCJRWHESA-N 0 0 166.264 3.102 10 30 AGEERN CCCCNc1c(C)cccc1C#N 220986314 344436732 /nfs/dbraw/zinc/43/67/32/344436732.db2.gz QXUCKZLKNVYAPS-UHFFFAOYSA-N 0 0 188.274 3.079 10 30 AGEERN CC[C@H](C)Nc1c(C)cccc1C#N 220980997 344436783 /nfs/dbraw/zinc/43/67/83/344436783.db2.gz TWYIWNTVDCIYIO-JTQLQIEISA-N 0 0 188.274 3.077 10 30 AGEERN CC[C@@H](C)Nc1c(C)cccc1C#N 220980923 344436850 /nfs/dbraw/zinc/43/68/50/344436850.db2.gz TWYIWNTVDCIYIO-SNVBAGLBSA-N 0 0 188.274 3.077 10 30 AGEERN Cc1cc(Cl)c(Cl)c(C#N)c1 220999183 344437568 /nfs/dbraw/zinc/43/75/68/344437568.db2.gz PNCRAFZORXLUAN-UHFFFAOYSA-N 0 0 186.041 3.174 10 30 AGEERN Cc1cccc(C#N)c1OC(C)(C)C 221141343 344438635 /nfs/dbraw/zinc/43/86/35/344438635.db2.gz BTNCIEQOOKTPHJ-UHFFFAOYSA-N 0 0 189.258 3.044 10 30 AGEERN C[C@@H]1C[C@@H](O[C@H](C)C#N)CC(C)(C)C1 221233494 344439990 /nfs/dbraw/zinc/43/99/90/344439990.db2.gz LPXGTRXTAYUKIW-GMTAPVOTSA-N 0 0 195.306 3.130 10 30 AGEERN C[C@@H]1C[C@H](O[C@H](C)C#N)CC(C)(C)C1 221233566 344440186 /nfs/dbraw/zinc/44/01/86/344440186.db2.gz LPXGTRXTAYUKIW-MXWKQRLJSA-N 0 0 195.306 3.130 10 30 AGEERN CCCSc1c(C)cccc1C#N 221496618 344443946 /nfs/dbraw/zinc/44/39/46/344443946.db2.gz JOPWPBSYCFCUEW-UHFFFAOYSA-N 0 0 191.299 3.369 10 30 AGEERN C=CC(=O)c1cccc(C(C)C)c1 221530317 344444511 /nfs/dbraw/zinc/44/45/11/344444511.db2.gz JEIHTIFAPLDMFY-UHFFFAOYSA-N 0 0 174.243 3.179 10 30 AGEERN C=C(C)C(=O)c1cc(C)ccc1Cl 222280635 344451282 /nfs/dbraw/zinc/45/12/82/344451282.db2.gz WKTJAPWIRQRRLH-UHFFFAOYSA-N 0 0 194.661 3.407 10 30 AGEERN CCCCCc1ccc(CC=O)cc1 222408329 344451803 /nfs/dbraw/zinc/45/18/03/344451803.db2.gz BLOYVXAQVGSTAP-UHFFFAOYSA-N 0 0 190.286 3.161 10 30 AGEERN C=CCC(C)(C)[C@@H]1CC[C@@H](C)C[C@@H]1O 222619641 344453873 /nfs/dbraw/zinc/45/38/73/344453873.db2.gz QWOBMGYAZPJWMG-UTUOFQBUSA-N 0 0 196.334 3.386 10 30 AGEERN C=CCC(C)(C)[C@@H]1CC[C@H](C)C[C@@H]1O 222619757 344453880 /nfs/dbraw/zinc/45/38/80/344453880.db2.gz 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C=C[C@@H](C)Nc1cc(F)ccc1Cl 235238383 344736985 /nfs/dbraw/zinc/73/69/85/344736985.db2.gz VZPXCVUXFKJQIJ-SSDOTTSWSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@@H](C)Nc1cc(F)ccc1C 235237746 344737110 /nfs/dbraw/zinc/73/71/10/344737110.db2.gz QWZUMEIRELWTNF-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@@H](C)Nc1cc(F)cc(Cl)c1 235233497 344737118 /nfs/dbraw/zinc/73/71/18/344737118.db2.gz RVMHCJKYLFJNGK-SSDOTTSWSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@@H](C)Nc1ccccc1Cl 235239605 344737120 /nfs/dbraw/zinc/73/71/20/344737120.db2.gz ZRHFUEYXGXYQFF-MRVPVSSYSA-N 0 0 181.666 3.326 10 30 AGEERN C=C[C@@H](C)Nc1ccc(F)cc1Cl 235244204 344737701 /nfs/dbraw/zinc/73/77/01/344737701.db2.gz JBTGNJUKENUBMO-SSDOTTSWSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@@H](C)Nc1ccc(F)cc1C 235243508 344737634 /nfs/dbraw/zinc/73/76/34/344737634.db2.gz QJDRATCERZJDLH-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@@H](C)Nc1c(F)ccc(C)c1F 235257364 344738070 /nfs/dbraw/zinc/73/80/70/344738070.db2.gz RFOXCHQKLTVEOE-MRVPVSSYSA-N 0 0 197.228 3.260 10 30 AGEERN C=C[C@@H](C)Nc1cccc(C)c1C 235255357 344738112 /nfs/dbraw/zinc/73/81/12/344738112.db2.gz MNAIGMDZPHIMPJ-SNVBAGLBSA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@@H](C)Nc1ccc(C)c(F)c1 235261577 344738401 /nfs/dbraw/zinc/73/84/01/344738401.db2.gz OJLILJJESGWZKG-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@@H](C)Nc1c(F)cccc1Cl 235259104 344738408 /nfs/dbraw/zinc/73/84/08/344738408.db2.gz NAOYRXZSFMBEDH-SSDOTTSWSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@@H](C)Nc1cccc(Cl)c1 235261847 344738550 /nfs/dbraw/zinc/73/85/50/344738550.db2.gz RMTXFGZLHDUURW-MRVPVSSYSA-N 0 0 181.666 3.326 10 30 AGEERN C=C[C@@H](C)Nc1ccc(C)c(C)c1 235260247 344738573 /nfs/dbraw/zinc/73/85/73/344738573.db2.gz DDCGDJGFCWCLEA-LLVKDONJSA-N 0 0 175.275 3.290 10 30 AGEERN C=C(C)C(=O)C1C[C@@H](C)C[C@H](C)C1 235265530 344738867 /nfs/dbraw/zinc/73/88/67/344738867.db2.gz NKGAIGOSXNBSLY-UWVGGRQHSA-N 0 0 180.291 3.204 10 30 AGEERN C=C[C@@H](C)Nc1cc(C)cc(F)c1 235272149 344739358 /nfs/dbraw/zinc/73/93/58/344739358.db2.gz IBWDTKHSJYWCNA-SECBINFHSA-N 0 0 179.238 3.121 10 30 AGEERN C[C@H]1CC=C(C(=O)c2ccoc2)CC1 235294877 344741479 /nfs/dbraw/zinc/74/14/79/344741479.db2.gz RTEQKOHLWVTGDL-VIFPVBQESA-N 0 0 190.242 3.209 10 30 AGEERN C[C@@H]1CCC[C@H](C(=O)C2=CCCC2)C1 235315921 344742788 /nfs/dbraw/zinc/74/27/88/344742788.db2.gz UEHGZAMZIUSGSS-PWSUYJOCSA-N 0 0 192.302 3.492 10 30 AGEERN C[C@@H]1CCC[C@@H](C(=O)C2=CCCC2)C1 235338604 344744423 /nfs/dbraw/zinc/74/44/23/344744423.db2.gz UEHGZAMZIUSGSS-ZYHUDNBSSA-N 0 0 192.302 3.492 10 30 AGEERN C[C@H]1CC=C(C(=O)C(C)(C)C)CC1 235376952 344746719 /nfs/dbraw/zinc/74/67/19/344746719.db2.gz OYCMAYJYFCWXBX-VIFPVBQESA-N 0 0 180.291 3.348 10 30 AGEERN CC(C)=CC(=O)C1=CC[C@H](C)CC1 235377051 344746870 /nfs/dbraw/zinc/74/68/70/344746870.db2.gz CHXNWTOQBSNCNJ-JTQLQIEISA-N 0 0 178.275 3.268 10 30 AGEERN C=C[C@H](C)Nc1ccc(F)cc1Cl 235532103 344752515 /nfs/dbraw/zinc/75/25/15/344752515.db2.gz JBTGNJUKENUBMO-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1c(C)cccc1F 235525004 344752522 /nfs/dbraw/zinc/75/25/22/344752522.db2.gz UDHMRGBYUWJFQA-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cc(F)ccc1Cl 235523966 344752579 /nfs/dbraw/zinc/75/25/79/344752579.db2.gz VZPXCVUXFKJQIJ-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1ccc(F)c(Cl)c1 235526323 344752593 /nfs/dbraw/zinc/75/25/93/344752593.db2.gz AJISOAJEFJEUJM-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1ccc(F)c(C)c1 235525740 344752646 /nfs/dbraw/zinc/75/26/46/344752646.db2.gz QVQFGNKLZLPVCW-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1ccc(F)cc1C 235531398 344752751 /nfs/dbraw/zinc/75/27/51/344752751.db2.gz QJDRATCERZJDLH-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cc(C)cc(C)c1 235536206 344752930 /nfs/dbraw/zinc/75/29/30/344752930.db2.gz PJPAXSVNZHQPIV-NSHDSACASA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@H](C)Nc1ccc(C)c(C)c1 235533518 344753075 /nfs/dbraw/zinc/75/30/75/344753075.db2.gz DDCGDJGFCWCLEA-NSHDSACASA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@H](C)Nc1ccccc1Cl 235533503 344753103 /nfs/dbraw/zinc/75/31/03/344753103.db2.gz ZRHFUEYXGXYQFF-QMMMGPOBSA-N 0 0 181.666 3.326 10 30 AGEERN C=C[C@H](C)Nc1ccc(C)c(F)c1 235534617 344753114 /nfs/dbraw/zinc/75/31/14/344753114.db2.gz OJLILJJESGWZKG-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cc(C)cc(F)c1 235536935 344753125 /nfs/dbraw/zinc/75/31/25/344753125.db2.gz IBWDTKHSJYWCNA-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1c(F)cccc1Cl 235541670 344753388 /nfs/dbraw/zinc/75/33/88/344753388.db2.gz NAOYRXZSFMBEDH-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1c(F)ccc(C)c1F 235539857 344753436 /nfs/dbraw/zinc/75/34/36/344753436.db2.gz RFOXCHQKLTVEOE-QMMMGPOBSA-N 0 0 197.228 3.260 10 30 AGEERN C=C[C@H](C)Nc1cccc(C)c1C 235539034 344753511 /nfs/dbraw/zinc/75/35/11/344753511.db2.gz MNAIGMDZPHIMPJ-JTQLQIEISA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@H](C)Nc1cc(C)ccc1F 235541175 344753538 /nfs/dbraw/zinc/75/35/38/344753538.db2.gz KXOWUQFCWQCCTN-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cc(C)ccc1C 235539687 344753622 /nfs/dbraw/zinc/75/36/22/344753622.db2.gz ZAONQWWGOKIDOA-NSHDSACASA-N 0 0 175.275 3.290 10 30 AGEERN C=C[C@H](C)Nc1cccc(Cl)c1 235543280 344753703 /nfs/dbraw/zinc/75/37/03/344753703.db2.gz RMTXFGZLHDUURW-QMMMGPOBSA-N 0 0 181.666 3.326 10 30 AGEERN C[C@@H]1CC=C(C(=O)C(C)(C)C)CC1 235547073 344753926 /nfs/dbraw/zinc/75/39/26/344753926.db2.gz OYCMAYJYFCWXBX-SECBINFHSA-N 0 0 180.291 3.348 10 30 AGEERN CC(C)=CC(=O)C1=CC[C@@H](C)CC1 235547098 344753940 /nfs/dbraw/zinc/75/39/40/344753940.db2.gz CHXNWTOQBSNCNJ-SNVBAGLBSA-N 0 0 178.275 3.268 10 30 AGEERN C=C[C@H](C)Nc1ccc(C)cc1F 235545609 344753989 /nfs/dbraw/zinc/75/39/89/344753989.db2.gz PDTYXEBNHHIJML-VIFPVBQESA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cccc(Cl)c1F 235548067 344754095 /nfs/dbraw/zinc/75/40/95/344754095.db2.gz BPXVOVNKTBYJCQ-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1cccc(F)c1C 235552793 344754341 /nfs/dbraw/zinc/75/43/41/344754341.db2.gz NTNLKSCKBOTYKB-QMMMGPOBSA-N 0 0 179.238 3.121 10 30 AGEERN C=C[C@H](C)Nc1cc(Cl)ccc1F 235560618 344754843 /nfs/dbraw/zinc/75/48/43/344754843.db2.gz RCXQCPBXRVIUKS-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C[C@H](C)Nc1ccc(Cl)c(F)c1 235555896 344755120 /nfs/dbraw/zinc/75/51/20/344755120.db2.gz BLANQHIMNMUPIK-ZETCQYMHSA-N 0 0 199.656 3.466 10 30 AGEERN C=C(C)C(=O)C1C[C@H](C)C[C@@H](C)C1 235562538 344755252 /nfs/dbraw/zinc/75/52/52/344755252.db2.gz NKGAIGOSXNBSLY-NXEZZACHSA-N 0 0 180.291 3.204 10 30 AGEERN C=C(C)C(=O)[C@@H]1CC[C@H](C)[C@@H](C)C1 235568609 344756008 /nfs/dbraw/zinc/75/60/08/344756008.db2.gz OFKMKIUOYYHROI-GARJFASQSA-N 0 0 180.291 3.204 10 30 AGEERN C[C@@H]1CC=C(C(=O)c2ccoc2)CC1 235618687 344759799 /nfs/dbraw/zinc/75/97/99/344759799.db2.gz RTEQKOHLWVTGDL-SECBINFHSA-N 0 0 190.242 3.209 10 30 AGEERN C[C@@H]1CC=C(C(=O)C2CCC2)CC1 235613607 344759812 /nfs/dbraw/zinc/75/98/12/344759812.db2.gz QNRWUZFEAAXPHO-SECBINFHSA-N 0 0 178.275 3.102 10 30 AGEERN C[C@H]1CCC[C@H](C(=O)C2=CCCC2)C1 235633328 344760475 /nfs/dbraw/zinc/76/04/75/344760475.db2.gz UEHGZAMZIUSGSS-JQWIXIFHSA-N 0 0 192.302 3.492 10 30 AGEERN C[C@H]1CCC[C@@H](C(=O)C2=CCCC2)C1 235657511 344761839 /nfs/dbraw/zinc/76/18/39/344761839.db2.gz UEHGZAMZIUSGSS-CMPLNLGQSA-N 0 0 192.302 3.492 10 30 AGEERN C=CC(=O)c1cc(C)c(Cl)s1 235739725 344764678 /nfs/dbraw/zinc/76/46/78/344764678.db2.gz XYBGUCXDHGFVEU-UHFFFAOYSA-N 0 0 186.663 3.079 10 30 AGEERN C=CC(=O)c1cc(C)c(F)cc1Cl 235739539 344764708 /nfs/dbraw/zinc/76/47/08/344764708.db2.gz WWRDNIKUBGMLJM-UHFFFAOYSA-N 0 0 198.624 3.156 10 30 AGEERN C=CC(=O)c1cc(C)c(Cl)cc1C 235739003 344764995 /nfs/dbraw/zinc/76/49/95/344764995.db2.gz WPUYRVJIHQJQQI-UHFFFAOYSA-N 0 0 194.661 3.326 10 30 AGEERN C=CCC(=O)c1c(C)cc(C)cc1F 235744020 344765330 /nfs/dbraw/zinc/76/53/30/344765330.db2.gz FZMWEWOSIMCUKQ-UHFFFAOYSA-N 0 0 192.233 3.201 10 30 AGEERN C=CC(=O)c1ccc(C)cc1Cl 235783375 344766520 /nfs/dbraw/zinc/76/65/20/344766520.db2.gz ZLVMIPBLQVTPMF-UHFFFAOYSA-N 0 0 180.634 3.017 10 30 AGEERN C=CC(=O)c1ccc(Cl)cc1C 235796741 344766804 /nfs/dbraw/zinc/76/68/04/344766804.db2.gz MQXXTZPFBRCDKK-UHFFFAOYSA-N 0 0 180.634 3.017 10 30 AGEERN C=CC[C@H](O)c1ccc(C)cc1Cl 235805023 344767316 /nfs/dbraw/zinc/76/73/16/344767316.db2.gz YRINWXLSLYBNMD-NSHDSACASA-N 0 0 196.677 3.258 10 30 AGEERN Cc1sccc1C(=O)C1=CCCC1 235807845 344767335 /nfs/dbraw/zinc/76/73/35/344767335.db2.gz FSVOVZCAKNMAQF-UHFFFAOYSA-N 0 0 192.283 3.350 10 30 AGEERN C=CC(=O)c1scc(C)c1Cl 235825701 344768028 /nfs/dbraw/zinc/76/80/28/344768028.db2.gz AJEHDAAGOYVBQI-UHFFFAOYSA-N 0 0 186.663 3.079 10 30 AGEERN O=C(C1=CCCCCCC1)C(F)F 236124761 344774762 /nfs/dbraw/zinc/77/47/62/344774762.db2.gz YHYIBXUUGBYIJG-UHFFFAOYSA-N 0 0 188.217 3.101 10 30 AGEERN O=C(C1=CCCCCCC1)C1CC1 236394688 344784090 /nfs/dbraw/zinc/78/40/90/344784090.db2.gz DUSDBFNXILWKCZ-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN O=C(C=C1CCCCC1)C1CCC1 236405166 344784231 /nfs/dbraw/zinc/78/42/31/344784231.db2.gz OQHBKSSZIPRDCD-UHFFFAOYSA-N 0 0 178.275 3.246 10 30 AGEERN C=CCC1(C=O)CCCCCC1 238047571 344791977 /nfs/dbraw/zinc/79/19/77/344791977.db2.gz HCXRFKNCPQJDHU-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)Cc1cc(C)cc(C)c1O 238106591 344793084 /nfs/dbraw/zinc/79/30/84/344793084.db2.gz GJXHPVKZRAODKI-UHFFFAOYSA-N 0 0 176.259 3.128 10 30 AGEERN CC(C)(C=O)CCCc1ccccc1 238099157 344793097 /nfs/dbraw/zinc/79/30/97/344793097.db2.gz MGRPNIBCVVZSHS-UHFFFAOYSA-N 0 0 190.286 3.234 10 30 AGEERN CC(C)C1(C=O)CCCCCC1 238102933 344793192 /nfs/dbraw/zinc/79/31/92/344793192.db2.gz ONSZGOSXAGEEPQ-UHFFFAOYSA-N 0 0 168.280 3.182 10 30 AGEERN C=C(C)CSc1ccccc1C=O 238092498 344793296 /nfs/dbraw/zinc/79/32/96/344793296.db2.gz PUKJDUCLZMMVJU-UHFFFAOYSA-N 0 0 192.283 3.167 10 30 AGEERN CC(C)=CC(=O)C[C@H]1CC=CCC1 238134888 344794014 /nfs/dbraw/zinc/79/40/14/344794014.db2.gz GPXVHDHYINGQPP-NSHDSACASA-N 0 0 178.275 3.268 10 30 AGEERN C=C[C@@H](O)/C=C(\C)CCC=C(C)C 238142680 344794155 /nfs/dbraw/zinc/79/41/55/344794155.db2.gz SQYSUSPBXAWDAK-LMMOQWNQSA-N 0 0 180.291 3.226 10 30 AGEERN C=C[C@H](O)/C=C(\C)CCC=C(C)C 238142610 344794209 /nfs/dbraw/zinc/79/42/09/344794209.db2.gz SQYSUSPBXAWDAK-ZKQHCESOSA-N 0 0 180.291 3.226 10 30 AGEERN CC(C)=CC(=O)C[C@@H]1CC=CCC1 238135001 344794240 /nfs/dbraw/zinc/79/42/40/344794240.db2.gz GPXVHDHYINGQPP-LLVKDONJSA-N 0 0 178.275 3.268 10 30 AGEERN C=C(C)c1cccc2c1NCCC2 238161373 344794596 /nfs/dbraw/zinc/79/45/96/344794596.db2.gz IEJPVTOWJRUAPN-UHFFFAOYSA-N 0 0 173.259 3.078 10 30 AGEERN CCCCC1=CC(=O)C[C@H](C)C1 238239885 344797057 /nfs/dbraw/zinc/79/70/57/344797057.db2.gz RMZYFHLIQYJYJO-SECBINFHSA-N 0 0 166.264 3.102 10 30 AGEERN C=C(C)Cc1cccc(CCC)c1O 238286183 344798979 /nfs/dbraw/zinc/79/89/79/344798979.db2.gz GLFRESDHPQPNQM-UHFFFAOYSA-N 0 0 190.286 3.463 10 30 AGEERN CCc1[nH]c2cc(C)ccc2c1CC#N 238296391 344799487 /nfs/dbraw/zinc/79/94/87/344799487.db2.gz DCXRPBDPPWJDJL-UHFFFAOYSA-N 0 0 198.269 3.105 10 30 AGEERN CCc1cccc(C#N)c1C(F)(F)F 238295031 344799518 /nfs/dbraw/zinc/79/95/18/344799518.db2.gz KSXOGJAJMCYDEI-UHFFFAOYSA-N 0 0 199.175 3.139 10 30 AGEERN CCc1ccc(C(F)(F)F)c(C#N)c1 238353680 344802874 /nfs/dbraw/zinc/80/28/74/344802874.db2.gz VHOLJMGOKSJRED-UHFFFAOYSA-N 0 0 199.175 3.139 10 30 AGEERN C=C[C@H](C)c1c(C)cc(C)cc1N 238375297 344803920 /nfs/dbraw/zinc/80/39/20/344803920.db2.gz ZPMZHVQAXHPGCO-VIFPVBQESA-N 0 0 175.275 3.175 10 30 AGEERN Cc1cc(Cl)ccc1C[C@H](C)C=O 238406245 344805739 /nfs/dbraw/zinc/80/57/39/344805739.db2.gz FANBJSPXZHEFLW-QMMMGPOBSA-N 0 0 196.677 3.026 10 30 AGEERN C=C[C@H](C)Nc1c(C)cccc1C 238448769 344807174 /nfs/dbraw/zinc/80/71/74/344807174.db2.gz BHOUKEVQVDXGIY-NSHDSACASA-N 0 0 175.275 3.290 10 30 AGEERN Cc1cccc2c(CC#N)cccc12 238453217 344807473 /nfs/dbraw/zinc/80/74/73/344807473.db2.gz HSCLGBZOLYSBLX-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN Cc1cccc2cccc(CC#N)c12 238457547 344807566 /nfs/dbraw/zinc/80/75/66/344807566.db2.gz LDQBDQMLVHTXFL-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN Cc1cc(Cl)ccc1C[C@@H](C)C=O 238459408 344807570 /nfs/dbraw/zinc/80/75/70/344807570.db2.gz FANBJSPXZHEFLW-MRVPVSSYSA-N 0 0 196.677 3.026 10 30 AGEERN C=C(Cl)C[C@@H](O)c1ccc(C)cc1 238490923 344809320 /nfs/dbraw/zinc/80/93/20/344809320.db2.gz GLAITEFNILYTLM-LLVKDONJSA-N 0 0 196.677 3.171 10 30 AGEERN Cc1cccc(CC#N)c1C(F)(F)F 238516918 344810496 /nfs/dbraw/zinc/81/04/96/344810496.db2.gz RNSIRIYYFUDKEI-UHFFFAOYSA-N 0 0 199.175 3.080 10 30 AGEERN Cc1ccc2c(CC#N)cccc2c1 238518140 344810562 /nfs/dbraw/zinc/81/05/62/344810562.db2.gz XGBNAZZVGUFQFH-UHFFFAOYSA-N 0 0 181.238 3.214 10 30 AGEERN N#Cc1cc(Cl)cc2ccccc12 238533707 344811258 /nfs/dbraw/zinc/81/12/58/344811258.db2.gz XAEVPAVSXKETNT-UHFFFAOYSA-N 0 0 187.629 3.365 10 30 AGEERN N#Cc1cccc2cc(Cl)ccc12 238535057 344811589 /nfs/dbraw/zinc/81/15/89/344811589.db2.gz YRGAYXKXBFWONV-UHFFFAOYSA-N 0 0 187.629 3.365 10 30 AGEERN C=C(Cl)Cc1c[nH]c2ccccc12 238541177 344812006 /nfs/dbraw/zinc/81/20/06/344812006.db2.gz VKFHOTUGBAMCJF-UHFFFAOYSA-N 0 0 191.661 3.463 10 30 AGEERN N#CCc1cc2ccccc2cc1F 238545587 344812110 /nfs/dbraw/zinc/81/21/10/344812110.db2.gz GNXQGHPJMOEGHW-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#CCc1cccc2cccc(F)c12 238554778 344812482 /nfs/dbraw/zinc/81/24/82/344812482.db2.gz QARDQJCNYYTJFZ-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#CCc1cccc2c(F)cccc12 238553722 344812506 /nfs/dbraw/zinc/81/25/06/344812506.db2.gz WGLGJZRJYGUSTD-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#Cc1cc(Cl)c2ccccc2c1 238570713 344813342 /nfs/dbraw/zinc/81/33/42/344813342.db2.gz QTZPTPWRXRIIHS-UHFFFAOYSA-N 0 0 187.629 3.365 10 30 AGEERN N#Cc1cccc(Cl)c1C(F)F 238563808 344813351 /nfs/dbraw/zinc/81/33/51/344813351.db2.gz RQFLJBYULSVEIV-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN O=C1CCCC=C1C1=CCCCC1 238576556 344813988 /nfs/dbraw/zinc/81/39/88/344813988.db2.gz BMPFRLGCUQAHEN-UHFFFAOYSA-N 0 0 176.259 3.166 10 30 AGEERN C=C[C@@H]([NH3+])c1ccc2sccc2c1 238583023 344814308 /nfs/dbraw/zinc/81/43/08/344814308.db2.gz QTMBFGCCUSDEAX-SNVBAGLBSA-N 0 0 189.283 3.087 10 30 AGEERN N#CCc1cc(F)c2ccccc2c1 238587460 344814536 /nfs/dbraw/zinc/81/45/36/344814536.db2.gz JFBNZRWXAVRBRB-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN C=CCOCc1cccc(Cl)c1 238604353 344815389 /nfs/dbraw/zinc/81/53/89/344815389.db2.gz PELYLSPFZZPXKM-UHFFFAOYSA-N 0 0 182.650 3.043 10 30 AGEERN O=CCCC1=CCCCCCC1 238606165 344815485 /nfs/dbraw/zinc/81/54/85/344815485.db2.gz FMHOGQCIGFZOGA-UHFFFAOYSA-N 0 0 166.264 3.246 10 30 AGEERN N#CCc1cccc2ccc(F)cc12 238622518 344816003 /nfs/dbraw/zinc/81/60/03/344816003.db2.gz BCCXBNLRWZLGFW-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#CCc1cc(F)cc2ccccc12 238620331 344816167 /nfs/dbraw/zinc/81/61/67/344816167.db2.gz AXCRJCKEWIPBFW-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#CCc1cccc2cc(F)ccc12 238620249 344816169 /nfs/dbraw/zinc/81/61/69/344816169.db2.gz KEDMMAUTROBFDS-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN N#Cc1cc(Cl)cc(C(F)F)c1 238659383 344817437 /nfs/dbraw/zinc/81/74/37/344817437.db2.gz VWLVLYSVBANGFC-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN N#Cc1cccc(C(F)F)c1Cl 238702062 344820037 /nfs/dbraw/zinc/82/00/37/344820037.db2.gz MSDOQRMIIHVXQJ-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN N#Cc1cc(Cl)ccc1C(F)F 238698923 344820082 /nfs/dbraw/zinc/82/00/82/344820082.db2.gz OWQYBZMKROQZKW-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN N#Cc1c(Cl)cccc1C(F)F 238702422 344820104 /nfs/dbraw/zinc/82/01/04/344820104.db2.gz PFQRKYJMKSTMLI-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN N#Cc1cc(C(F)F)ccc1Cl 238698563 344820273 /nfs/dbraw/zinc/82/02/73/344820273.db2.gz FZIQDEKTVAHHIM-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN CCC[C@H](C=O)CCc1ccccc1 238795634 344822301 /nfs/dbraw/zinc/82/23/01/344822301.db2.gz ANVNZYAZHJKRBA-ZDUSSCGKSA-N 0 0 190.286 3.234 10 30 AGEERN CCC[C@@H](C=O)c1ccccc1Cl 238794853 344822418 /nfs/dbraw/zinc/82/24/18/344822418.db2.gz BEKHPXCGAVTLTK-VIFPVBQESA-N 0 0 196.677 3.423 10 30 AGEERN C/C=C/C(=O)c1c(C)cccc1C 238746611 344822538 /nfs/dbraw/zinc/82/25/38/344822538.db2.gz UGZUIANNPDKXLZ-GQCTYLIASA-N 0 0 174.243 3.062 10 30 AGEERN CCC[C@@H](C=O)c1ccc(C)cc1 238794840 344822638 /nfs/dbraw/zinc/82/26/38/344822638.db2.gz LFDZPWXIPJTIBC-LBPRGKRZSA-N 0 0 176.259 3.078 10 30 AGEERN C=C(CC)C[C@@H]1C[C@H](C)CC[C@H]1O 251225251 344849857 /nfs/dbraw/zinc/84/98/57/344849857.db2.gz OJLAMGYVJWQGKA-IJLUTSLNSA-N 0 0 182.307 3.140 10 30 AGEERN C=C(CC)C[C@@H]1C[C@@H](C)CC[C@H]1O 251225253 344850040 /nfs/dbraw/zinc/85/00/40/344850040.db2.gz OJLAMGYVJWQGKA-QJPTWQEYSA-N 0 0 182.307 3.140 10 30 AGEERN O=C(C1=CCCCC1)[C@H]1C[C@@H]2C[C@@H]2C1 251580745 344859373 /nfs/dbraw/zinc/85/93/73/344859373.db2.gz YQCAWTAZGOOFTL-ZSBIGDGJSA-N 0 0 190.286 3.102 10 30 AGEERN C[C@H]1CCC[C@@H](SC[C@H](C)C#N)C1 251779918 344872551 /nfs/dbraw/zinc/87/25/51/344872551.db2.gz LCFWWIMUHCHYDI-HBNTYKKESA-N 0 0 197.347 3.458 10 30 AGEERN C[C@H]1CCC[C@H](SC[C@H](C)C#N)C1 251779915 344872915 /nfs/dbraw/zinc/87/29/15/344872915.db2.gz 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AGEERN C[C@H](C=O)CC1C[C@@H](C)C[C@H](C)C1 252169905 344889764 /nfs/dbraw/zinc/88/97/64/344889764.db2.gz QZWUYKYOFGSHHN-DCAQKATOSA-N 0 0 182.307 3.284 10 30 AGEERN CC(=NO)c1ccc(C(C)(C)C)cc1 252370125 344894274 /nfs/dbraw/zinc/89/42/74/344894274.db2.gz SBTRCSJNYODJPM-UHFFFAOYSA-N 0 0 191.274 3.182 10 30 AGEERN CC(C)(C)[C@@H]1CCCCC1=NO 252390679 344894305 /nfs/dbraw/zinc/89/43/05/344894305.db2.gz LPCNUTNDTUFSDG-MRVPVSSYSA-N 0 0 169.268 3.053 10 30 AGEERN CC(C)(C)[C@H]1CCCCC1=NO 252390680 344894501 /nfs/dbraw/zinc/89/45/01/344894501.db2.gz LPCNUTNDTUFSDG-QMMMGPOBSA-N 0 0 169.268 3.053 10 30 AGEERN CC(=NO)c1ccc(C(C)C)cc1 252369914 344894567 /nfs/dbraw/zinc/89/45/67/344894567.db2.gz CIRGNVSWLZMWDT-UHFFFAOYSA-N 0 0 177.247 3.008 10 30 AGEERN CCS[C@@H]1C[C@H](C)CC[C@H]1C#N 252437603 344896423 /nfs/dbraw/zinc/89/64/23/344896423.db2.gz WREXKNFDKDUXKN-KXUCPTDWSA-N 0 0 183.320 3.068 10 30 AGEERN CC[C@H](C)S[C@H]1CCC[C@H]1C#N 252435924 344896517 /nfs/dbraw/zinc/89/65/17/344896517.db2.gz 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/nfs/dbraw/zinc/90/52/64/344905264.db2.gz PSTDFNXQOSDGLJ-UHFFFAOYSA-N 0 0 181.279 3.197 10 30 AGEERN CCC(=NO)c1ccc(C(C)C)cc1 252640258 344905879 /nfs/dbraw/zinc/90/58/79/344905879.db2.gz YSDOOHWOJJPSIK-UHFFFAOYSA-N 0 0 191.274 3.398 10 30 AGEERN CC(C)[C@H]1CCCC(=NO)CC1 252682686 344907861 /nfs/dbraw/zinc/90/78/61/344907861.db2.gz LPPIMCGSZQSORT-VIFPVBQESA-N 0 0 169.268 3.053 10 30 AGEERN Oc1ccccc1N=Cc1ccccc1 254289947 344935629 /nfs/dbraw/zinc/93/56/29/344935629.db2.gz GRWIZXASAOKOEZ-UHFFFAOYSA-N 0 0 197.237 3.143 10 30 AGEERN CC[C@H](C)c1ccc(C(C)=NO)cc1 254442492 344935871 /nfs/dbraw/zinc/93/58/71/344935871.db2.gz BNUYRVBOTLKZTD-VIFPVBQESA-N 0 0 191.274 3.398 10 30 AGEERN CC[C@@H](C)c1ccc(C(C)=NO)cc1 254442489 344935947 /nfs/dbraw/zinc/93/59/47/344935947.db2.gz BNUYRVBOTLKZTD-SECBINFHSA-N 0 0 191.274 3.398 10 30 AGEERN Cc1ccccc1N=Cc1ccco1 254493864 344936085 /nfs/dbraw/zinc/93/60/85/344936085.db2.gz RPAVZASBWVLTDS-UHFFFAOYSA-N 0 0 185.226 3.339 10 30 AGEERN C/C=C/C(=O)[C@@H]1CC[C@@H](C)[C@H](C)C1 300040106 344964174 /nfs/dbraw/zinc/96/41/74/344964174.db2.gz QHNPPHAXXUGQCO-VMZVSEJASA-N 0 0 180.291 3.204 10 30 AGEERN C=C(C)C(=O)[C@@H]1CC[C@H](C)[C@H](C)C1 300039553 344964222 /nfs/dbraw/zinc/96/42/22/344964222.db2.gz OFKMKIUOYYHROI-HBNTYKKESA-N 0 0 180.291 3.204 10 30 AGEERN C=C(C)C(=O)[C@@H]1CC[C@@H](C)[C@H](C)C1 300039552 344964370 /nfs/dbraw/zinc/96/43/70/344964370.db2.gz OFKMKIUOYYHROI-GMTAPVOTSA-N 0 0 180.291 3.204 10 30 AGEERN C/C=C/C(=O)[C@@H]1CC[C@H](C)[C@H](C)C1 300040105 344964372 /nfs/dbraw/zinc/96/43/72/344964372.db2.gz QHNPPHAXXUGQCO-IHJCATOESA-N 0 0 180.291 3.204 10 30 AGEERN C/C=C/C(=O)[C@@H]1C[C@@H](C)C[C@@H](C)C1 300036953 344964471 /nfs/dbraw/zinc/96/44/71/344964471.db2.gz FEWFAZRJGNDMSX-YJVBGPIDSA-N 0 0 180.291 3.204 10 30 AGEERN C=C(C)C(=O)[C@@H]1C[C@@H](C)C[C@@H](C)C1 300039265 344964498 /nfs/dbraw/zinc/96/44/98/344964498.db2.gz NKGAIGOSXNBSLY-URLYPYJESA-N 0 0 180.291 3.204 10 30 AGEERN CCC(=O)[C@@H](C)CC#CC(C)(C)C 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/nfs/dbraw/zinc/92/01/21/346920121.db2.gz CSDYFYZSJYHBGV-MRVPVSSYSA-N 0 0 192.274 3.341 10 30 AGEERN N#C[C@@H](Sc1cccs1)C1CC1 601074858 346920590 /nfs/dbraw/zinc/92/05/90/346920590.db2.gz FWUIQVURCJPRQU-MRVPVSSYSA-N 0 0 195.312 3.142 10 30 AGEERN N#C[C@H](Sc1cccs1)C1CC1 601074863 346920791 /nfs/dbraw/zinc/92/07/91/346920791.db2.gz FWUIQVURCJPRQU-QMMMGPOBSA-N 0 0 195.312 3.142 10 30 AGEERN CC[C@@H](C)CS[C@H](C#N)C1CC1 601077880 346921214 /nfs/dbraw/zinc/92/12/14/346921214.db2.gz BAQKWMIHPYNZGX-PSASIEDQSA-N 0 0 183.320 3.068 10 30 AGEERN CC[C@H](C)CS[C@@H](C#N)C1CC1 601077883 346921227 /nfs/dbraw/zinc/92/12/27/346921227.db2.gz BAQKWMIHPYNZGX-WPRPVWTQSA-N 0 0 183.320 3.068 10 30 AGEERN CC[C@H](C)CS[C@H](C#N)C1CC1 601077882 346921316 /nfs/dbraw/zinc/92/13/16/346921316.db2.gz BAQKWMIHPYNZGX-WCBMZHEXSA-N 0 0 183.320 3.068 10 30 AGEERN CC(C)(C)CS[C@H](C#N)C1CC1 601082109 346921798 /nfs/dbraw/zinc/92/17/98/346921798.db2.gz CMRBQAJZFXUIGG-SECBINFHSA-N 0 0 183.320 3.068 10 30 AGEERN CC(C)(C)CS[C@@H](C#N)C1CC1 601082110 346921876 /nfs/dbraw/zinc/92/18/76/346921876.db2.gz CMRBQAJZFXUIGG-VIFPVBQESA-N 0 0 183.320 3.068 10 30 AGEERN CCCCCN(CC#N)CCCCC 603849734 346959267 /nfs/dbraw/zinc/95/92/67/346959267.db2.gz CMAXHVJMSRKMNA-UHFFFAOYSA-N 0 0 196.338 3.192 10 30 AGEERN C=CCCCN1CCc2ccccc21 605149440 346967454 /nfs/dbraw/zinc/96/74/54/346967454.db2.gz FFBPKUMSLYOPPW-UHFFFAOYSA-N 0 0 187.286 3.015 10 30 AGEERN C=CCCCOc1ccccc1OC 605076002 346967456 /nfs/dbraw/zinc/96/74/56/346967456.db2.gz CSGOBUOFJFDADF-UHFFFAOYSA-N 0 0 192.258 3.040 10 30 AGEERN C=CCCCOc1c(F)cccc1F 605076374 346967510 /nfs/dbraw/zinc/96/75/10/346967510.db2.gz ANGRGMXKEPRGMV-UHFFFAOYSA-N 0 0 198.212 3.310 10 30 AGEERN C=CCCCOc1ccc(F)c(F)c1 605076779 346967592 /nfs/dbraw/zinc/96/75/92/346967592.db2.gz AXVWFENMJDWSNE-UHFFFAOYSA-N 0 0 198.212 3.310 10 30 AGEERN Cc1cccc(CC2CC(C#N)C2)c1 606302187 346977063 /nfs/dbraw/zinc/97/70/63/346977063.db2.gz HDVOKPNZYRNLEB-UHFFFAOYSA-N 0 0 185.270 3.087 10 30 AGEERN CCc1ccc(CC2CC(C#N)C2)cc1 606302313 346977146 /nfs/dbraw/zinc/97/71/46/346977146.db2.gz LANLMZAAUCUBQH-UHFFFAOYSA-N 0 0 199.297 3.341 10 30 AGEERN Cc1ccccc1CC1CC(C#N)C1 606302557 346977638 /nfs/dbraw/zinc/97/76/38/346977638.db2.gz PEPLCUSNHLSQCP-UHFFFAOYSA-N 0 0 185.270 3.087 10 30 AGEERN Cc1ccc(CC2CC(C#N)C2)cc1 606302794 346978155 /nfs/dbraw/zinc/97/81/55/346978155.db2.gz WSFUOTGRYRMRFD-UHFFFAOYSA-N 0 0 185.270 3.087 10 30 AGEERN CC1(C)[C@H]2CC[C@]1(C)C[C@H](C=O)C2 606303491 346979328 /nfs/dbraw/zinc/97/93/28/346979328.db2.gz FWLFEAIOXCXXJP-JFGNBEQYSA-N 0 0 180.291 3.038 10 30 AGEERN CC1(C)[C@H]2CC[C@]1(C)C[C@@H](C=O)C2 606303490 346979369 /nfs/dbraw/zinc/97/93/69/346979369.db2.gz FWLFEAIOXCXXJP-JBLDHEPKSA-N 0 0 180.291 3.038 10 30 AGEERN C=CCCN(CC)c1cccc(F)c1 606897005 346985408 /nfs/dbraw/zinc/98/54/08/346985408.db2.gz CNQKNNJHTFTTHD-UHFFFAOYSA-N 0 0 193.265 3.228 10 30 AGEERN C=CCCN(CC)c1ccc(F)cc1 606897021 346985609 /nfs/dbraw/zinc/98/56/09/346985609.db2.gz GGIHIQYWOLCEED-UHFFFAOYSA-N 0 0 193.265 3.228 10 30 AGEERN C=CCCN(C)c1cccc(C)c1C 606897006 346985727 /nfs/dbraw/zinc/98/57/27/346985727.db2.gz CQWGOACEQKAMRO-UHFFFAOYSA-N 0 0 189.302 3.316 10 30 AGEERN C=CCCN1CC2(CC2)c2ccccc21 606898626 346985970 /nfs/dbraw/zinc/98/59/70/346985970.db2.gz LRNZDYUTYRRMAS-UHFFFAOYSA-N 0 0 199.297 3.114 10 30 AGEERN C=C(C)CN1CC2(CC2)c2ccccc21 606898565 346986288 /nfs/dbraw/zinc/98/62/88/346986288.db2.gz LALGRMKOOVNJOK-UHFFFAOYSA-N 0 0 199.297 3.114 10 30 AGEERN C=CCCOc1ccc2ncccc2c1 607148707 346988665 /nfs/dbraw/zinc/98/86/65/346988665.db2.gz FMAHTZPVKWZQPQ-UHFFFAOYSA-N 0 0 199.253 3.190 10 30 AGEERN C=CCCOc1ccccc1OCC 607148416 346988666 /nfs/dbraw/zinc/98/86/66/346988666.db2.gz BUAVDECUZPAQDH-UHFFFAOYSA-N 0 0 192.258 3.040 10 30 AGEERN C=C(C)COc1ccc2c(c1)CCC2 612841258 347052565 /nfs/dbraw/zinc/05/25/65/347052565.db2.gz HWNWPRKYXUTRES-UHFFFAOYSA-N 0 0 188.270 3.130 10 30 AGEERN C=CCCOc1ccc(OCC)cc1 612953342 347053440 /nfs/dbraw/zinc/05/34/40/347053440.db2.gz DWQWJERSLABKOP-UHFFFAOYSA-N 0 0 192.258 3.040 10 30 AGEERN CC/C=C/CCn1cc(C)c(C#N)c1 613579700 347061428 /nfs/dbraw/zinc/06/14/28/347061428.db2.gz CJUCYGDUYHNDEU-SNAWJCMRSA-N 0 0 188.274 3.025 10 30 AGEERN CC/C=C\CCn1cc(C)c(C#N)c1 613579699 347061821 /nfs/dbraw/zinc/06/18/21/347061821.db2.gz CJUCYGDUYHNDEU-PLNGDYQASA-N 0 0 188.274 3.025 10 30 AGEERN C=CCN1CC[C@@H](C)c2ccccc21 613656618 347062171 /nfs/dbraw/zinc/06/21/71/347062171.db2.gz BVHRFRSSZLGILI-LLVKDONJSA-N 0 0 187.286 3.186 10 30 AGEERN C=CCN1CC[C@H](C)c2ccccc21 613656619 347062486 /nfs/dbraw/zinc/06/24/86/347062486.db2.gz BVHRFRSSZLGILI-NSHDSACASA-N 0 0 187.286 3.186 10 30 AGEERN C=C(C)CN(C)c1cc(C)ccc1C 615457239 347079747 /nfs/dbraw/zinc/07/97/47/347079747.db2.gz CLTNGWIAVXFJRC-UHFFFAOYSA-N 0 0 189.302 3.316 10 30 AGEERN C=CCC[N@@H+]1Cc2ccccc2[C@@H]1C 621398881 347229384 /nfs/dbraw/zinc/22/93/84/347229384.db2.gz ZVTIOPPYIHFXCI-NSHDSACASA-N 0 0 187.286 3.139 10 30 AGEERN C=C(C)C[N@@H+]1Cc2ccccc2[C@@H]1C 621396752 347229505 /nfs/dbraw/zinc/22/95/05/347229505.db2.gz BEQVTXLTMUNHAF-NSHDSACASA-N 0 0 187.286 3.139 10 30 AGEERN C=CCN(c1ccc(F)cc1)C(C)C 624197926 347272977 /nfs/dbraw/zinc/27/29/77/347272977.db2.gz QLMRBRTXRCGJLE-UHFFFAOYSA-N 0 0 193.265 3.227 10 30 AGEERN C=C(C)COc1ccccc1SC 642428598 347594670 /nfs/dbraw/zinc/59/46/70/347594670.db2.gz BCFRULXOSRYFAJ-UHFFFAOYSA-N 0 0 194.299 3.363 10 30 AGEERN C=CCc1ccccc1OCC(=C)C 642608040 347595829 /nfs/dbraw/zinc/59/58/29/347595829.db2.gz CGEFQAYVTPJMRZ-UHFFFAOYSA-N 0 0 188.270 3.370 10 30 AGEERN CC(C)CCCCCC#N 2578935 351313078 /nfs/dbraw/zinc/31/30/78/351313078.db2.gz DQEFWXWJTWMWEK-UHFFFAOYSA-N 0 0 139.242 3.116 10 30 AGEERN C[C@@H]1CCC(=O)C=C1c1ccccc1 3096920 351315978 /nfs/dbraw/zinc/31/59/78/351315978.db2.gz PDYODVNPDGFBFS-SNVBAGLBSA-N 0 0 186.254 3.069 10 30 AGEERN c1ccc2c(CC[C@H]3CO3)cccc2c1 6118651 351349847 /nfs/dbraw/zinc/34/98/47/351349847.db2.gz RRNNFTXINDHWIQ-ZDUSSCGKSA-N 0 0 198.265 3.171 10 30 AGEERN c1ccc2c(CC[C@@H]3CO3)cccc2c1 6118650 351349988 /nfs/dbraw/zinc/34/99/88/351349988.db2.gz RRNNFTXINDHWIQ-CYBMUJFWSA-N 0 0 198.265 3.171 10 30 AGEERN C=C1C=CCC(C)(C)[C@]12CC[C@@H](C)O2 14883477 351375694 /nfs/dbraw/zinc/37/56/94/351375694.db2.gz DUPDJVDPPBFBPL-YPMHNXCESA-N 0 0 192.302 3.466 10 30 endogenous,in-man AGEERN C=C1C=CCC(C)(C)[C@]12CC[C@H](C)O2 14883478 351375948 /nfs/dbraw/zinc/37/59/48/351375948.db2.gz DUPDJVDPPBFBPL-AAEUAGOBSA-N 0 0 192.302 3.466 10 30 endogenous,in-man AGEERN C=C1C=CCC(C)(C)[C@@]12CC[C@@H](C)O2 14883474 351376275 /nfs/dbraw/zinc/37/62/75/351376275.db2.gz DUPDJVDPPBFBPL-DGCLKSJQSA-N 0 0 192.302 3.466 10 30 endogenous,in-man AGEERN C=C1C=CCC(C)(C)[C@@]12CC[C@H](C)O2 14883475 351376278 /nfs/dbraw/zinc/37/62/78/351376278.db2.gz DUPDJVDPPBFBPL-WCQYABFASA-N 0 0 192.302 3.466 10 30 endogenous,in-man AGEERN [N-]=[N+]=Nc1ccc2ncccc2c1 31430128 351423284 /nfs/dbraw/zinc/42/32/84/351423284.db2.gz LBKAILRKHYAVEL-UHFFFAOYSA-N 0 0 170.175 3.177 10 30 AGEERN CC(C)C1CCC(CC#N)CC1 34064676 351433591 /nfs/dbraw/zinc/43/35/91/351433591.db2.gz MADOTEZDMNLKFB-UHFFFAOYSA-N 0 0 165.280 3.362 10 30 AGEERN CCCC1=CC(=O)CC(C)(C)C1 34448861 351440551 /nfs/dbraw/zinc/44/05/51/351440551.db2.gz SMBYONUJXJOOJR-UHFFFAOYSA-N 0 0 166.264 3.102 10 30 AGEERN [N-]=[N+]=Nc1cc(C(F)(F)F)ccn1 34478213 351441759 /nfs/dbraw/zinc/44/17/59/351441759.db2.gz YEVJBRIULNDUGK-UHFFFAOYSA-N 0 0 188.112 3.042 10 30 AGEERN CCCCC#Cc1ccc(OC)cc1 34568157 351442588 /nfs/dbraw/zinc/44/25/88/351442588.db2.gz IDROSGKNLKXTDT-UHFFFAOYSA-N 0 0 188.270 3.237 10 30 AGEERN C[C@@H]1C[C@H](OCCC#N)CC(C)(C)C1 34958248 351446613 /nfs/dbraw/zinc/44/66/13/351446613.db2.gz SNDAMCDUPKLSDU-MNOVXSKESA-N 0 0 195.306 3.131 10 30 AGEERN CCS[C@@H]1C[C@H](CC)CC[C@@H]1C#N 37156040 351463446 /nfs/dbraw/zinc/46/34/46/351463446.db2.gz HPNVBIAOMQTQEZ-GMTAPVOTSA-N 0 0 197.347 3.458 10 30 AGEERN CCS[C@@H]1C[C@H](C)CC[C@@H]1C#N 37156048 351463586 /nfs/dbraw/zinc/46/35/86/351463586.db2.gz WREXKNFDKDUXKN-OPRDCNLKSA-N 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WWNQKPVKQSUGCZ-UHFFFAOYSA-N 0 0 170.175 3.177 10 30 AGEERN CC(C)CCC[C@H](C)CCC=O 39253844 351498622 /nfs/dbraw/zinc/49/86/22/351498622.db2.gz XKMHTNQPQFBADB-NSHDSACASA-N 0 0 170.296 3.428 10 30 AGEERN [N-]=[N+]=Nc1ccc2ccccc2n1 39252069 351498870 /nfs/dbraw/zinc/49/88/70/351498870.db2.gz KXQOKGMTRJVFJL-UHFFFAOYSA-N 0 0 170.175 3.177 10 30 AGEERN CC[C@@H](C)[C@@H](C#N)Nc1ccccc1 41050001 351514582 /nfs/dbraw/zinc/51/45/82/351514582.db2.gz HWDNBDMJTSGCEY-ZYHUDNBSSA-N 0 0 188.274 3.037 10 30 AGEERN CC[C@@H](C#N)Sc1ccccc1C 43557679 351531984 /nfs/dbraw/zinc/53/19/84/351531984.db2.gz GAIISLPIRBTIBB-JTQLQIEISA-N 0 0 191.299 3.389 10 30 AGEERN CCCC[C@@H](CC)CCC=O 43502271 351529545 /nfs/dbraw/zinc/52/95/45/351529545.db2.gz OWCKBMRUMZFWED-SNVBAGLBSA-N 0 0 156.269 3.182 10 30 endogenous,in-man AGEERN C[C@@]12CC3CC(C=O)(C1)C[C@](C)(C3)C2 43502246 351529840 /nfs/dbraw/zinc/52/98/40/351529840.db2.gz ZFCPYPXVLWGIQW-UNTZMWQOSA-N 0 0 192.302 3.182 10 30 AGEERN CCCC[C@H](CC)CCC=O 43502273 351529871 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176.259 3.078 10 30 AGEERN CCc1ccc(C#N)cc1C(F)(F)F 238349429 351820890 /nfs/dbraw/zinc/82/08/90/351820890.db2.gz WWHWBIYILBBBHL-UHFFFAOYSA-N 0 0 199.175 3.139 10 30 AGEERN N#Cc1ccc(Cl)c(C(F)F)c1 238616343 351823326 /nfs/dbraw/zinc/82/33/26/351823326.db2.gz HSAFEDCDEPBXPR-UHFFFAOYSA-N 0 0 187.576 3.149 10 30 AGEERN Cc1ccc(CC2(C#N)CC2)cc1C 259053501 351869088 /nfs/dbraw/zinc/86/90/88/351869088.db2.gz GNSXSGJIEKIYOH-UHFFFAOYSA-N 0 0 185.270 3.150 10 30 AGEERN N#CC1(Cc2ccc(Cl)s2)CC1 259269129 351872117 /nfs/dbraw/zinc/87/21/17/351872117.db2.gz UZBAZIMZIIBVNZ-UHFFFAOYSA-N 0 0 197.690 3.248 10 30 AGEERN N#CC1(CC2CCCCC2)CC1 259292666 351872691 /nfs/dbraw/zinc/87/26/91/351872691.db2.gz WIXYBQGNFKHDFQ-UHFFFAOYSA-N 0 0 163.264 3.261 10 30 AGEERN N#CC1(CC2CC2)CCCCC1 260602794 351885811 /nfs/dbraw/zinc/88/58/11/351885811.db2.gz WOJKTQQVTGPLLC-UHFFFAOYSA-N 0 0 163.264 3.261 10 30 AGEERN N#CCC[C@H]1CCCC(F)(F)C1 260952043 351887269 /nfs/dbraw/zinc/88/72/69/351887269.db2.gz MFKAZKRMRJVXOP-MRVPVSSYSA-N 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/nfs/dbraw/zinc/90/33/81/351903381.db2.gz MQRXEGWGSOMZQL-UHFFFAOYSA-N 0 0 185.270 3.150 10 30 AGEERN CC(F)(F)C(=O)C1=CCCCCC1 306226881 351910503 /nfs/dbraw/zinc/91/05/03/351910503.db2.gz CPTDCFIBAHHOKE-UHFFFAOYSA-N 0 0 188.217 3.101 10 30 AGEERN CC(C)(SCC#N)c1ccccc1 306296802 351917993 /nfs/dbraw/zinc/91/79/93/351917993.db2.gz XAVCLFHOQITYFO-UHFFFAOYSA-N 0 0 191.299 3.178 10 30 AGEERN C=CCOc1ccc(Cl)cc1F 306384730 351924930 /nfs/dbraw/zinc/92/49/30/351924930.db2.gz DEKLXSONHILMKK-UHFFFAOYSA-N 0 0 186.613 3.044 10 30 AGEERN CC#CCCNc1ccsc1Cl 306750672 351961517 /nfs/dbraw/zinc/96/15/17/351961517.db2.gz GXIIYUBEWPSWLG-UHFFFAOYSA-N 0 0 199.706 3.227 10 30 AGEERN CC1(C)CC[C@H](SCCC#N)C1 335463136 352099826 /nfs/dbraw/zinc/09/98/26/352099826.db2.gz OKZLCKMOOKPEOI-VIFPVBQESA-N 0 0 183.320 3.212 10 30 AGEERN CC1(C)CC[C@@H](SCCC#N)C1 335463135 352099846 /nfs/dbraw/zinc/09/98/46/352099846.db2.gz OKZLCKMOOKPEOI-SECBINFHSA-N 0 0 183.320 3.212 10 30 AGEERN CC(C)=CCS[C@H]1CC[C@H](C#N)C1 336253786 352131778 /nfs/dbraw/zinc/13/17/78/352131778.db2.gz FLXGHGLQMZJEEO-QWRGUYRKSA-N 0 0 195.331 3.378 10 30 AGEERN CC(C)=CCS[C@@H]1CC[C@@H](C#N)C1 336253784 352131813 /nfs/dbraw/zinc/13/18/13/352131813.db2.gz FLXGHGLQMZJEEO-GHMZBOCLSA-N 0 0 195.331 3.378 10 30 AGEERN CC(C)=CCS[C@@H]1CC[C@H](C#N)C1 336253787 352131905 /nfs/dbraw/zinc/13/19/05/352131905.db2.gz FLXGHGLQMZJEEO-WDEREUQCSA-N 0 0 195.331 3.378 10 30 AGEERN CC(C)=CCS[C@H]1CC[C@@H](C#N)C1 336253785 352131983 /nfs/dbraw/zinc/13/19/83/352131983.db2.gz FLXGHGLQMZJEEO-MNOVXSKESA-N 0 0 195.331 3.378 10 30 AGEERN C=CC(C)(C)CCNc1ccccn1 528074779 352175353 /nfs/dbraw/zinc/17/53/53/352175353.db2.gz OCPVHCVOQAFTJR-UHFFFAOYSA-N 0 0 190.290 3.096 10 30 AGEERN C=CCCCOc1cccc(C)c1 575191308 352196767 /nfs/dbraw/zinc/19/67/67/352196767.db2.gz LTTVAUGDSBWMIO-UHFFFAOYSA-N 0 0 175.251 3.172 10 30 AGEERN C=CCCCOc1cccc(F)c1F 575191340 352196835 /nfs/dbraw/zinc/19/68/35/352196835.db2.gz WYMMMUJYRZNCDC-UHFFFAOYSA-N 0 0 197.204 3.377 10 30 AGEERN 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630966481 /nfs/dbraw/zinc/96/64/81/630966481.db2.gz HUPMNIZVBOQXLV-JQWIXIFHSA-N 0 0 198.306 3.176 10 30 AGEERN C=C[C@](C)(CC)C(=O)O[C@H](C)C(C)C 849761974 630967725 /nfs/dbraw/zinc/96/77/25/630967725.db2.gz HUPMNIZVBOQXLV-ZYHUDNBSSA-N 0 0 198.306 3.176 10 30 AGEERN C=C[C@](C)(CC)C(=O)O[C@@H](C)C(C)C 849761968 630968326 /nfs/dbraw/zinc/96/83/26/630968326.db2.gz HUPMNIZVBOQXLV-CMPLNLGQSA-N 0 0 198.306 3.176 10 30 AGEERN C=C[C@@](C)(CC)C(=O)O[C@H](C)C(C)C 849761972 630968805 /nfs/dbraw/zinc/96/88/05/630968805.db2.gz HUPMNIZVBOQXLV-PWSUYJOCSA-N 0 0 198.306 3.176 10 30 AGEERN C=CC(C)(C)CCOC(=O)[C@@H](C)CC 851298617 630976872 /nfs/dbraw/zinc/97/68/72/630976872.db2.gz HFSSQDHZSSRMBE-JTQLQIEISA-N 0 0 198.306 3.178 10 30 AGEERN C=CCCC(=O)OCCC(C)(C)C=C 851299268 630976985 /nfs/dbraw/zinc/97/69/85/630976985.db2.gz FEXAMOKEAGLKLX-UHFFFAOYSA-N 0 0 196.290 3.098 10 30 AGEERN C=CC(C)(C)CCOC(=O)[C@H](C)CC 851298618 630978736 /nfs/dbraw/zinc/97/87/36/630978736.db2.gz HFSSQDHZSSRMBE-SNVBAGLBSA-N 0 0 198.306 3.178 10 30 AGEERN CC(C)CON=C[C@@H]1CC[C@H]2C[C@H]2C1 853323543 630984366 /nfs/dbraw/zinc/98/43/66/630984366.db2.gz YOUMERDVSIYHQB-GRYCIOLGSA-N 0 0 195.306 3.081 10 30 AGEERN CC(C)CON=C[C@@H]1CC[C@@H]2C[C@@H]2C1 853323545 630984653 /nfs/dbraw/zinc/98/46/53/630984653.db2.gz YOUMERDVSIYHQB-UTUOFQBUSA-N 0 0 195.306 3.081 10 30 AGEERN C#CCCCSc1ccccc1 34060821 631039181 /nfs/dbraw/zinc/03/91/81/631039181.db2.gz FFOAIBUXJNPJEY-UHFFFAOYSA-N 0 0 176.284 3.192 10 30 AGEERN C=CCN(CC=C)c1ccc(C)cc1 38996724 631141742 /nfs/dbraw/zinc/14/17/42/631141742.db2.gz VSOYWCNRSYWPDM-UHFFFAOYSA-N 0 0 187.286 3.173 10 30 AGEERN C[C@@H](S)CC1CCCCC1 80171557 631156019 /nfs/dbraw/zinc/15/60/19/631156019.db2.gz XJCUWJIRUKNVLY-MRVPVSSYSA-N 0 0 158.310 3.275 10 30 AGEERN C[C@H](S)CC1CCCCC1 80171554 631156144 /nfs/dbraw/zinc/15/61/44/631156144.db2.gz XJCUWJIRUKNVLY-QMMMGPOBSA-N 0 0 158.310 3.275 10 30 AGEERN CC(C)N=Nc1cccc2ncccc12 196011375 631158811 /nfs/dbraw/zinc/15/88/11/631158811.db2.gz KUSVXBYCNMHPPK-UHFFFAOYSA-N 0 0 199.257 3.043 10 30 AGEERN CC(=NO)c1cccc2ccccc12 252369977 631165448 /nfs/dbraw/zinc/16/54/48/631165448.db2.gz KHNGQTJKEPANSZ-UHFFFAOYSA-N 0 0 185.226 3.038 10 30 AGEERN CC[C@@H]1CCCC[C@@H]1OCCCC#N 19425464 1224163495 /nfs/dbraw/zinc/16/34/95/1224163495.db2.gz QMQYBDHJGPYNOL-NEPJUHHUSA-N 0 0 195.306 3.276 10 30 AGEERN CC[C@@H]1CCCC[C@H]1OCCCC#N 19425468 1224163511 /nfs/dbraw/zinc/16/35/11/1224163511.db2.gz QMQYBDHJGPYNOL-VXGBXAGGSA-N 0 0 195.306 3.276 10 30 AGEERN CC[C@H](C)c1ccccc1C#N 34792315 1224165891 /nfs/dbraw/zinc/16/58/91/1224165891.db2.gz SMTDPUZXJIJRFN-VIFPVBQESA-N 0 0 159.232 3.072 10 30 AGEERN CC[C@H](C)Oc1ccc(C#N)cc1C 37733074 1224166549 /nfs/dbraw/zinc/16/65/49/1224166549.db2.gz GGLKIMALHBCCLN-JTQLQIEISA-N 0 0 189.258 3.044 10 30 AGEERN N#CCCCCc1ccc(F)cc1F 82530882 1224177775 /nfs/dbraw/zinc/17/77/75/1224177775.db2.gz OMMODFPVZCXOJC-UHFFFAOYSA-N 0 0 195.212 3.201 10 30 AGEERN N#CCCCCc1ccc(F)c(F)c1 82530881 1224178012 /nfs/dbraw/zinc/17/80/12/1224178012.db2.gz RMDREJPAVXNCIH-UHFFFAOYSA-N 0 0 195.212 3.201 10 30 AGEERN CSc1ccc(CCCC#N)cc1 82530521 1224178076 /nfs/dbraw/zinc/17/80/76/1224178076.db2.gz DGIXIKLSUCTRCG-UHFFFAOYSA-N 0 0 191.299 3.255 10 30 AGEERN Cc1cc(CCCCC#N)ccc1F 82530423 1224178189 /nfs/dbraw/zinc/17/81/89/1224178189.db2.gz YPLBHESBIAZVJW-UHFFFAOYSA-N 0 0 191.249 3.371 10 30 AGEERN N#CCCCCc1cc(F)ccc1F 82530880 1224178326 /nfs/dbraw/zinc/17/83/26/1224178326.db2.gz DVLZHPFWOFIVAU-UHFFFAOYSA-N 0 0 195.212 3.201 10 30 AGEERN Cn1cc(CCCC#N)c2ccccc21 82531184 1224178379 /nfs/dbraw/zinc/17/83/79/1224178379.db2.gz RVHOCAJRUVNJHR-UHFFFAOYSA-N 0 0 198.269 3.025 10 30 AGEERN C=C[C@H](C)Oc1cc(C)ccc1C 87924061 1224181377 /nfs/dbraw/zinc/18/13/77/1224181377.db2.gz OUSSRUOTKJZMOP-NSHDSACASA-N 0 0 176.259 3.257 10 30 AGEERN C=C[C@@H](C)Oc1cc(C)ccc1C 87924062 1224181508 /nfs/dbraw/zinc/18/15/08/1224181508.db2.gz OUSSRUOTKJZMOP-LLVKDONJSA-N 0 0 176.259 3.257 10 30 AGEERN N#Cc1ccc(C2=CCCC2)cc1 196308536 1224203902 /nfs/dbraw/zinc/20/39/02/1224203902.db2.gz BUPQNVPXNIEWGG-UHFFFAOYSA-N 0 0 169.227 3.126 10 30 AGEERN CC(C)c1cccc(Cl)c1C#N 202876974 1224214317 /nfs/dbraw/zinc/21/43/17/1224214317.db2.gz NMVPOCRXMUQGJI-UHFFFAOYSA-N 0 0 179.650 3.335 10 30 AGEERN Cc1cc(Cl)cc(CCC#N)c1 214229958 1224218064 /nfs/dbraw/zinc/21/80/64/1224218064.db2.gz OIRNPXUAQKKWIJ-UHFFFAOYSA-N 0 0 179.650 3.105 10 30 AGEERN N#Cc1ccc(C2CC2)c(Cl)c1 238571082 1224237282 /nfs/dbraw/zinc/23/72/82/1224237282.db2.gz OGHSIFXREOPEKL-UHFFFAOYSA-N 0 0 177.634 3.089 10 30 AGEERN C=CCc1cc2cc(C)ccc2[nH]1 306807937 1224273287 /nfs/dbraw/zinc/27/32/87/1224273287.db2.gz NNDVHQXPOQMVNO-UHFFFAOYSA-N 0 0 171.243 3.205 10 30 AGEERN CCc1cc(CCC#N)ccc1Cl 307273524 1224281172 /nfs/dbraw/zinc/28/11/72/1224281172.db2.gz WTZDXPQLNCSOOM-UHFFFAOYSA-N 0 0 193.677 3.359 10 30 AGEERN CC[C@@H](C)CON=C1CC(C)(C)C1 382049090 1224319607 /nfs/dbraw/zinc/31/96/07/1224319607.db2.gz CZQQDURBYKNQIZ-SECBINFHSA-N 0 0 183.295 3.225 10 30 AGEERN CC[C@H](C)CON=C1CC(C)(C)C1 382049092 1224320053 /nfs/dbraw/zinc/32/00/53/1224320053.db2.gz CZQQDURBYKNQIZ-VIFPVBQESA-N 0 0 183.295 3.225 10 30 AGEERN CC(C)CCC=NOC(C)(C)C 382211396 1224322515 /nfs/dbraw/zinc/32/25/15/1224322515.db2.gz HEDJHDBPHAPNSB-UHFFFAOYSA-N 0 0 171.284 3.224 10 30 AGEERN C=C(C)Cc1cccc2ncccc12 606257229 1224346325 /nfs/dbraw/zinc/34/63/25/1224346325.db2.gz GIDRYQFQPNYNSX-UHFFFAOYSA-N 0 0 183.254 3.353 10 30 AGEERN C=C(C)Cc1cccc2ccncc12 606257327 1224346457 /nfs/dbraw/zinc/34/64/57/1224346457.db2.gz OURDCPYRAVJPLY-UHFFFAOYSA-N 0 0 183.254 3.353 10 30 AGEERN C=C(C)Cc1cccc2cccnc12 606257429 1224346572 /nfs/dbraw/zinc/34/65/72/1224346572.db2.gz SKEGCRGUFXBDFR-UHFFFAOYSA-N 0 0 183.254 3.353 10 30 AGEERN C=C(C)Cc1ccc2cccnc2c1 606257439 1224346648 /nfs/dbraw/zinc/34/66/48/1224346648.db2.gz UKTPZBJVCJEWNZ-UHFFFAOYSA-N 0 0 183.254 3.353 10 30 AGEERN C[C@@]12C[C@@H]1CCCC2=NOC1CCC1 812236039 1224356687 /nfs/dbraw/zinc/35/66/87/1224356687.db2.gz GDNOMQNFNRGSNL-JOYOIKCWSA-N 0 0 193.290 3.122 10 30 AGEERN C=C(C)CCC(=O)O[C@H]1CC[C@@H](C)C1 1127676742 1224367482 /nfs/dbraw/zinc/36/74/82/1224367482.db2.gz MXAKDFZPBNSISF-MNOVXSKESA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)CCC(=O)O[C@@H]1CC[C@@H](C)C1 1127676741 1224367677 /nfs/dbraw/zinc/36/76/77/1224367677.db2.gz MXAKDFZPBNSISF-GHMZBOCLSA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)CCC(=O)O[C@@H]1CC[C@H](C)C1 1127676744 1224367762 /nfs/dbraw/zinc/36/77/62/1224367762.db2.gz MXAKDFZPBNSISF-WDEREUQCSA-N 0 0 196.290 3.075 10 30 AGEERN C=C(C)CCC(=O)O[C@H]1CC[C@H](C)C1 1127676743 1224367865 /nfs/dbraw/zinc/36/78/65/1224367865.db2.gz MXAKDFZPBNSISF-QWRGUYRKSA-N 0 0 196.290 3.075 10 30 AGEERN C=CCC(CC=C)OCCCCC#N 1205656183 1224393110 /nfs/dbraw/zinc/39/31/10/1224393110.db2.gz GAVRAQTUSWIXRR-UHFFFAOYSA-N 0 0 193.290 3.218 10 30 AGEERN CCC[C@@H](CC)OCCCCC#N 1205662683 1224393221 /nfs/dbraw/zinc/39/32/21/1224393221.db2.gz AJSURQXIJYEOFD-LLVKDONJSA-N 0 0 183.295 3.276 10 30 AGEERN CCC[C@H](CC)OCCCCC#N 1205662688 1224393481 /nfs/dbraw/zinc/39/34/81/1224393481.db2.gz AJSURQXIJYEOFD-NSHDSACASA-N 0 0 183.295 3.276 10 30 AGEERN C=C(CC)CN(C)c1cccc(C)c1 1307454401 1224431803 /nfs/dbraw/zinc/43/18/03/1224431803.db2.gz SYUGGIZXXNIHMG-UHFFFAOYSA-N 0 0 189.302 3.397 10 30 AGEERN CCC#C[C@@H](C)SC1CCCC1 1472925777 1224480275 /nfs/dbraw/zinc/48/02/75/1224480275.db2.gz YIQBNDHCACHOLN-SNVBAGLBSA-N 0 0 182.332 3.464 10 30 AGEERN C=CC[C@@H](C)SCC(C)C 1472920338 1224480503 /nfs/dbraw/zinc/48/05/03/1224480503.db2.gz PLMZTFLATDZPQB-SECBINFHSA-N 0 0 158.310 3.340 10 30 AGEERN CCC#C[C@H](C)SC1CCCC1 1472925776 1224480622 /nfs/dbraw/zinc/48/06/22/1224480622.db2.gz YIQBNDHCACHOLN-JTQLQIEISA-N 0 0 182.332 3.464 10 30 AGEERN C=CC[C@H](C)SCC(C)C 1472920342 1224480714 /nfs/dbraw/zinc/48/07/14/1224480714.db2.gz PLMZTFLATDZPQB-VIFPVBQESA-N 0 0 158.310 3.340 10 30 AGEERN N#C[C@@H](SCC1CC1)C1CCCC1 1473037010 1224481142 /nfs/dbraw/zinc/48/11/42/1224481142.db2.gz GZVAHTRJOHCXDA-LLVKDONJSA-N 0 0 195.331 3.212 10 30 AGEERN N#C[C@H](SCC1CC1)C1CCCC1 1473037011 1224481258 /nfs/dbraw/zinc/48/12/58/1224481258.db2.gz GZVAHTRJOHCXDA-NSHDSACASA-N 0 0 195.331 3.212 10 30 AGEERN C=CCCSCc1ccc(C)o1 1473093849 1224482069 /nfs/dbraw/zinc/48/20/69/1224482069.db2.gz VPRFOQIQTARSHV-UHFFFAOYSA-N 0 0 182.288 3.397 10 30 AGEERN CC#CCSC[C@@H]1CC[C@@H]2C[C@@H]2C1 1614768927 1224501400 /nfs/dbraw/zinc/50/14/00/1224501400.db2.gz SSPJXHNHXQHUEE-UTUOFQBUSA-N 0 0 194.343 3.179 10 30 AGEERN CC#CCSC[C@@H]1CC[C@H]2C[C@H]2C1 1614768925 1224502289 /nfs/dbraw/zinc/50/22/89/1224502289.db2.gz SSPJXHNHXQHUEE-GRYCIOLGSA-N 0 0 194.343 3.179 10 30 AGEERN C=CCOCSc1ccccc1F 1640816675 1224508832 /nfs/dbraw/zinc/50/88/32/1224508832.db2.gz ZOVQPFHRIMBUAO-UHFFFAOYSA-N 0 0 198.262 3.078 10 30 AGEERN C=CC[C@H](C)Sc1ccc(C)cn1 1640854359 1224508934 /nfs/dbraw/zinc/50/89/34/1224508934.db2.gz KRXWHBBDJBGVJO-JTQLQIEISA-N 0 0 193.315 3.447 10 30 AGEERN C=CC[C@@H](C)Sc1ccc(C)cn1 1640854360 1224509221 /nfs/dbraw/zinc/50/92/21/1224509221.db2.gz KRXWHBBDJBGVJO-SNVBAGLBSA-N 0 0 193.315 3.447 10 30 AGEERN CC#CCSCC(C)(C)C(C)C 1644230295 1224511061 /nfs/dbraw/zinc/51/10/61/1224511061.db2.gz OYVRZEQSPJMOBL-UHFFFAOYSA-N 0 0 184.348 3.425 10 30 AGEERN CCCCCCCN(CC)OCC 1644210585 1224511379 /nfs/dbraw/zinc/51/13/79/1224511379.db2.gz UESJCSGVBRFTBJ-UHFFFAOYSA-N 0 0 187.327 3.230 10 30 AGEERN C=C(CC)CSc1cc(C)ccn1 1644216318 1224511984 /nfs/dbraw/zinc/51/19/84/1224511984.db2.gz CWOLJRYTEURNAX-UHFFFAOYSA-N 0 0 193.315 3.448 10 30 AGEERN N#CCc1c(F)ccc2ccccc12 238622640 526482081 /nfs/dbraw/zinc/48/20/81/526482081.db2.gz PWCHUQFPDKWHDT-UHFFFAOYSA-N 0 0 185.201 3.045 10 30 AGEERN CCCC[C@@H](/C=C/C(C)=O)CC 2024028 528746538 /nfs/dbraw/zinc/74/65/38/528746538.db2.gz SWBGUNASIKSCCO-FBOQAHMBSA-N 0 0 168.280 3.348 10 30 AGEERN CCCC[C@H](/C=C/C(C)=O)CC 2024020 528876776 /nfs/dbraw/zinc/87/67/76/528876776.db2.gz SWBGUNASIKSCCO-ANYFNZRUSA-N 0 0 168.280 3.348 10 30 AGEERN