smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1 ZINC000000002133 570341967 /nfs/dbraw/zinc/34/19/67/570341967.db2.gz KHXBULXCCPIELT-MIMPSMLTSA-N 0 0 286.421 5.030 50 30 CKEARN O/N=C1\CCCCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000000034688 567929627 /nfs/dbraw/zinc/92/96/27/567929627.db2.gz WFLATCRNARUQMT-DYTRJAOYSA-N 0 0 296.414 5.120 50 30 CKEARN Cc1ccc([C@@H]2O[C@H]2c2ccc(C)cc2Cl)c(Cl)c1 ZINC000000042338 567817046 /nfs/dbraw/zinc/81/70/46/567817046.db2.gz WEIOCNLHMGZFBB-HOTGVXAUSA-N 0 0 293.193 5.423 50 30 CKEARN COc1ccc(/C=N/c2ccccc2Cl)c2ccccc12 ZINC000000046012 567816946 /nfs/dbraw/zinc/81/69/46/567816946.db2.gz HRGJYZMAJGUJHM-UDWIEESQSA-N 0 0 295.769 5.252 50 30 CKEARN C(=N/c1ccccc1/N=C/c1cccs1)\c1cccs1 ZINC000000046387 567817010 /nfs/dbraw/zinc/81/70/10/567817010.db2.gz OLFOYTNOPFTZAG-JYFOCSDGSA-N 0 0 296.420 5.311 50 30 CKEARN Cc1cc(C)c(/C=N/c2cc(Cl)cc(Cl)c2)c(C)c1 ZINC000000046505 169516347 /nfs/dbraw/zinc/51/63/47/169516347.db2.gz QBKGIQGPKPIWLD-DJKKODMXSA-N 0 0 292.209 5.669 50 30 CKEARN COc1ccc2ccccc2c1/C=N/c1ccc(C)c(F)c1 ZINC000000047892 567816975 /nfs/dbraw/zinc/81/69/75/567816975.db2.gz ZVDNUNCKYKLOIK-CIAFOILYSA-N 0 0 293.341 5.047 50 30 CKEARN C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccccc1 ZINC000000048320 567817197 /nfs/dbraw/zinc/81/71/97/567817197.db2.gz BZGDIRFVLCPYFW-HMMYKYKNSA-N 0 0 273.335 5.230 50 30 CKEARN CCc1ccc(O)c(/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000000050590 567905876 /nfs/dbraw/zinc/90/58/76/567905876.db2.gz MIMNUYOAEANRPK-GIJQJNRQSA-N 0 0 294.181 5.012 50 30 CKEARN Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000000058781 567817410 /nfs/dbraw/zinc/81/74/10/567817410.db2.gz HTIPLZMXKZHMNF-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Clc1ccc(/N=C/c2ccccc2Cl)cc1Cl ZINC000000059772 567817315 /nfs/dbraw/zinc/81/73/15/567817315.db2.gz RDQKMRWACXMJMD-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Clc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000000060186 169521857 /nfs/dbraw/zinc/52/18/57/169521857.db2.gz YUBHXRFJJFXFRF-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000000060196 169522155 /nfs/dbraw/zinc/52/21/55/169522155.db2.gz NAZPNLPNTYISGZ-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Cc1ccc(/N=C/c2c(Cl)cccc2Cl)c(C)c1 ZINC000000060204 570251071 /nfs/dbraw/zinc/25/10/71/570251071.db2.gz SCZDSVFAQWUUOC-GIJQJNRQSA-N 0 0 278.182 5.361 50 30 CKEARN Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl ZINC000000061057 567817496 /nfs/dbraw/zinc/81/74/96/567817496.db2.gz MTWQZHIQJACBIF-QGMBQPNBSA-N 0 0 289.165 5.225 50 30 CKEARN Clc1cccc(Cl)c1/N=C/c1c[nH]c2ccccc12 ZINC000000061063 567817409 /nfs/dbraw/zinc/81/74/09/567817409.db2.gz UTFPZLWPTDOEGD-DJKKODMXSA-N 0 0 289.165 5.225 50 30 CKEARN C(=N/c1ccccc1)\c1ccc(Oc2ccccc2)cc1 ZINC000000061494 567817449 /nfs/dbraw/zinc/81/74/49/567817449.db2.gz PBEQUZNFMPJFMJ-HMMYKYKNSA-N 0 0 273.335 5.230 50 30 CKEARN Cc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)c(C)c1 ZINC000000061767 570251516 /nfs/dbraw/zinc/25/15/16/570251516.db2.gz UEQMFNHQQWBUIF-DJKKODMXSA-N 0 0 287.790 5.030 50 30 CKEARN Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1C ZINC000000062323 169522994 /nfs/dbraw/zinc/52/29/94/169522994.db2.gz JFFQVZAHBBPZSX-GIJQJNRQSA-N 0 0 278.182 5.361 50 30 CKEARN COc1ccc2ccccc2c1/C=N/c1ccccc1Cl ZINC000000065366 567817482 /nfs/dbraw/zinc/81/74/82/567817482.db2.gz HGSVXIBNWRKWHG-UDWIEESQSA-N 0 0 295.769 5.252 50 30 CKEARN CCOc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000000065806 567817508 /nfs/dbraw/zinc/81/75/08/567817508.db2.gz KVOKIRRFKCYUDF-VCHYOVAHSA-N 0 0 294.181 5.143 50 30 CKEARN CCOc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000000065969 567817693 /nfs/dbraw/zinc/81/76/93/567817693.db2.gz APBRQNDBRMYONR-VCHYOVAHSA-N 0 0 294.181 5.143 50 30 CKEARN Cc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000000067218 567817619 /nfs/dbraw/zinc/81/76/19/567817619.db2.gz UAMMIQLCOAZTKW-QGMBQPNBSA-N 0 0 298.600 5.706 50 30 CKEARN Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1 ZINC000000068930 567817686 /nfs/dbraw/zinc/81/76/86/567817686.db2.gz RNTCLRMXEKYEAP-CPNJWEJPSA-N 0 0 292.407 5.551 50 30 CKEARN Cc1cccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000000078467 169528685 /nfs/dbraw/zinc/52/86/85/169528685.db2.gz DZHLJDKOYDNQQI-UDWIEESQSA-N 0 0 295.769 5.659 50 30 CKEARN N#Cc1c(=S)[nH]c(-c2ccccc2)cc1-c1cccs1 ZINC000000084514 570386509 /nfs/dbraw/zinc/38/65/09/570386509.db2.gz DNUHQJYNULOYOB-UHFFFAOYSA-N 0 0 294.404 5.011 50 30 CKEARN CC(C)c1ccc(/C=C2\CSc3ccccc3C2=O)cc1 ZINC000000084833 567817880 /nfs/dbraw/zinc/81/78/80/567817880.db2.gz ORIHWEDAJTXQTI-LFIBNONCSA-N 0 0 294.419 5.182 50 30 CKEARN COc1ccc(/C=N/c2ccc(C)c(F)c2)c2ccccc12 ZINC000000095378 169534432 /nfs/dbraw/zinc/53/44/32/169534432.db2.gz LQLWSRQYISNXJZ-CIAFOILYSA-N 0 0 293.341 5.047 50 30 CKEARN Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 ZINC000000095756 567818090 /nfs/dbraw/zinc/81/80/90/567818090.db2.gz CZAVHZHPZCPFJY-CPNJWEJPSA-N 0 0 293.391 5.599 50 30 CKEARN CSc1ccc(/C=N/c2cccc(Cl)c2C)cc1 ZINC000000096250 567817988 /nfs/dbraw/zinc/81/79/88/567817988.db2.gz SCLLCNNCJCPRJO-LICLKQGHSA-N 0 0 275.804 5.121 50 30 CKEARN C(=N/C1CCCCCCCCCCC1)\c1ccco1 ZINC000000096733 567818072 /nfs/dbraw/zinc/81/80/72/567818072.db2.gz BCHHRZPBNNOVIJ-OBGWFSINSA-N 0 0 261.409 5.372 50 30 CKEARN CSc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1 ZINC000000104836 169537527 /nfs/dbraw/zinc/53/75/27/169537527.db2.gz OOJZBVKFHUWRKU-DTQAZKPQSA-N 0 0 294.419 5.011 50 30 CKEARN CSc1scc(-c2cccc(C(F)(F)F)c2)c1C#N ZINC000000125069 570277420 /nfs/dbraw/zinc/27/74/20/570277420.db2.gz IYHPSDHQMFEXRE-UHFFFAOYSA-N 0 0 299.342 5.027 50 30 CKEARN Cc1ccc(C(=O)/C=C/Sc2ccc(Cl)cc2)cc1 ZINC000000134181 567819675 /nfs/dbraw/zinc/81/96/75/567819675.db2.gz ZTGPZWDTGRKIBK-ZHACJKMWSA-N 0 0 288.799 5.137 50 30 CKEARN N#Cc1c(Cl)cccc1Sc1ccc(Cl)cc1 ZINC000000142863 570386814 /nfs/dbraw/zinc/38/68/14/570386814.db2.gz UCXMCFUSNMRWQZ-UHFFFAOYSA-N 0 0 280.179 5.016 50 30 CKEARN Clc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000000143285 256871244 /nfs/dbraw/zinc/87/12/44/256871244.db2.gz PZAYOVQXYNGKCI-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 ZINC000000148868 567820487 /nfs/dbraw/zinc/82/04/87/567820487.db2.gz GHMYLNMAMXUBFQ-VIZOYTHASA-N 0 0 291.466 5.260 50 30 CKEARN FC(F)(F)c1ccccc1/N=C1\CCCc2ccccc21 ZINC000000163255 567820656 /nfs/dbraw/zinc/82/06/56/567820656.db2.gz KUMWZJZAWCRQMP-RCCKNPSSSA-N 0 0 289.300 5.163 50 30 CKEARN Cc1onc(/N=C/c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000000164276 169560063 /nfs/dbraw/zinc/56/00/63/169560063.db2.gz QTELUMGIEOZBLQ-YBFXNURJSA-N 0 0 296.757 5.054 50 30 CKEARN Fc1ccc(/N=C/c2c(F)cccc2Cl)cc1Cl ZINC000000166406 567821170 /nfs/dbraw/zinc/82/11/70/567821170.db2.gz LPSFSKRBFDOKBQ-CNHKJKLMSA-N 0 0 286.108 5.022 50 30 CKEARN Cc1ccc(S/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000000174002 567821499 /nfs/dbraw/zinc/82/14/99/567821499.db2.gz ZNHXKIIWSRMNHA-ZHACJKMWSA-N 0 0 288.799 5.137 50 30 CKEARN C=CC[C@H](Nc1ccccc1C)c1ccc(Cl)cc1 ZINC000000209283 566899597 /nfs/dbraw/zinc/89/95/97/566899597.db2.gz FHMGKWLFCRSMCU-KRWDZBQOSA-N 0 0 271.791 5.378 50 30 CKEARN C=CC[C@@H](Nc1ccccc1C)c1ccc(Cl)cc1 ZINC000000209285 169575708 /nfs/dbraw/zinc/57/57/08/169575708.db2.gz FHMGKWLFCRSMCU-QGZVFWFLSA-N 0 0 271.791 5.378 50 30 CKEARN Cc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1C ZINC000000226387 570264454 /nfs/dbraw/zinc/26/44/54/570264454.db2.gz UVYOVBUXMUAVMD-DJKKODMXSA-N 0 0 287.790 5.030 50 30 CKEARN Cc1cc(O)c(/C=N/c2ccc(Cl)cc2)c(C)c1Cl ZINC000000226394 570264595 /nfs/dbraw/zinc/26/45/95/570264595.db2.gz AUIRMMIVFLBEBD-QGMBQPNBSA-N 0 0 294.181 5.066 50 30 CKEARN Cc1cc(O)c(/C=N/c2ccccc2Cl)c(C)c1Cl ZINC000000226418 169580395 /nfs/dbraw/zinc/58/03/95/169580395.db2.gz RMSAFAOBQMLTDD-QGMBQPNBSA-N 0 0 294.181 5.066 50 30 CKEARN Cc1ccc(C)c(/N=C/c2c(O)cc(C)c(Cl)c2C)c1 ZINC000000226433 570264536 /nfs/dbraw/zinc/26/45/36/570264536.db2.gz NAVYIRUNJJOOSE-DJKKODMXSA-N 0 0 287.790 5.030 50 30 CKEARN CCc1ccc(O)c(/N=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000000226496 169580206 /nfs/dbraw/zinc/58/02/06/169580206.db2.gz MXUOGBARLXBXKP-GIJQJNRQSA-N 0 0 294.181 5.012 50 30 CKEARN N#Cc1cc(Oc2cccc3ccccc32)nc2ccccc12 ZINC000000233190 169582017 /nfs/dbraw/zinc/58/20/17/169582017.db2.gz RJUKBUMEEJGITI-UHFFFAOYSA-N 0 0 296.329 5.052 50 30 CKEARN CC(C)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000242590 567925331 /nfs/dbraw/zinc/92/53/31/567925331.db2.gz SMADIUSOEULSCQ-YBFXNURJSA-N 0 0 262.356 5.042 50 30 CKEARN Cc1ccsc1/C=N/c1ccc(Nc2ccccc2)cc1 ZINC000000243766 567822919 /nfs/dbraw/zinc/82/29/19/567822919.db2.gz MGGJLFOEKMSGDQ-CPNJWEJPSA-N 0 0 292.407 5.551 50 30 CKEARN CCOc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1 ZINC000000244700 169585582 /nfs/dbraw/zinc/58/55/82/169585582.db2.gz WSFIOOVAYGHMCZ-VCHYOVAHSA-N 0 0 294.181 5.143 50 30 CKEARN C(=N/c1ccccc1)\c1ccc(-c2cccs2)s1 ZINC000000249711 567925644 /nfs/dbraw/zinc/92/56/44/567925644.db2.gz IXZHPDTWIXQWAT-LFIBNONCSA-N 0 0 269.394 5.227 50 30 CKEARN CCOc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000000261177 567823416 /nfs/dbraw/zinc/82/34/16/567823416.db2.gz ZKOOIKMDOPUEDT-VCHYOVAHSA-N 0 0 294.181 5.143 50 30 CKEARN COc1ccc(-c2ccc(/C=N/c3ccc(C)cc3)o2)cc1 ZINC000000272111 567926028 /nfs/dbraw/zinc/92/60/28/567926028.db2.gz KWOMUAKTDZAOIQ-DEDYPNTBSA-N 0 0 291.350 5.014 50 30 CKEARN COc1ccc(/N=C/c2ccc(-c3ccc(C)cc3)o2)cc1 ZINC000000272120 567925995 /nfs/dbraw/zinc/92/59/95/567925995.db2.gz MTUHQIAEXMFQDH-DEDYPNTBSA-N 0 0 291.350 5.014 50 30 CKEARN CCC1C=C(C=Nc2ccc3ccccc3c2)C(=S)S1 ZINC000000281136 567926243 /nfs/dbraw/zinc/92/62/43/567926243.db2.gz WOKHUUIVXDEORA-WOJGMQOQSA-N 0 0 297.448 5.503 50 30 CKEARN COc1ccc(/C=N/c2ccc(Cl)cc2)c2ccccc12 ZINC000000293894 567926478 /nfs/dbraw/zinc/92/64/78/567926478.db2.gz LHKADBYNTJOFAX-UDWIEESQSA-N 0 0 295.769 5.252 50 30 CKEARN CCOc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000000297518 169600902 /nfs/dbraw/zinc/60/09/02/169600902.db2.gz XSYCKKQPTVZMIF-VCHYOVAHSA-N 0 0 294.181 5.143 50 30 CKEARN Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)o1 ZINC000000298185 567824191 /nfs/dbraw/zinc/82/41/91/567824191.db2.gz XZRKVEWDEICOKB-CPNJWEJPSA-N 0 0 276.339 5.082 50 30 CKEARN Cc1ccc(/N=C/c2ccc(-c3ccccc3)o2)cc1 ZINC000000301470 169601985 /nfs/dbraw/zinc/60/19/85/169601985.db2.gz MCFKJXZGLAHKES-CPNJWEJPSA-N 0 0 261.324 5.006 50 30 CKEARN Oc1ccccc1/C=N/c1ccc2c(c1)oc1ccccc12 ZINC000000325743 567875382 /nfs/dbraw/zinc/87/53/82/567875382.db2.gz VVBSVUJQQVRPHO-UDWIEESQSA-N 0 0 287.318 5.042 50 30 CKEARN S[C@@H]1Cc2ccccc2Sc2ccc(Cl)cc21 ZINC000000346313 567825781 /nfs/dbraw/zinc/82/57/81/567825781.db2.gz MJUJSBOMJPKAQG-GFCCVEGCSA-N 0 0 278.829 5.018 50 30 CKEARN S[C@H]1Cc2ccccc2Sc2ccc(Cl)cc21 ZINC000000346315 567826102 /nfs/dbraw/zinc/82/61/02/567826102.db2.gz MJUJSBOMJPKAQG-LBPRGKRZSA-N 0 0 278.829 5.018 50 30 CKEARN N#Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000000348311 567948365 /nfs/dbraw/zinc/94/83/65/567948365.db2.gz PEZGDJUNFHFXID-UHFFFAOYSA-N 0 0 271.319 5.018 50 30 CKEARN Clc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000000354408 567826410 /nfs/dbraw/zinc/82/64/10/567826410.db2.gz NWDJCNIPJXXXGF-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)c(C)c1 ZINC000000354475 566964649 /nfs/dbraw/zinc/96/46/49/566964649.db2.gz GTVSQNFTTXQTCJ-GIJQJNRQSA-N 0 0 278.182 5.361 50 30 CKEARN COc1ccc(Cl)cc1/C=N/c1ccc(C)c(Cl)c1 ZINC000000359559 567826741 /nfs/dbraw/zinc/82/67/41/567826741.db2.gz OKCUJJCFKXLRJQ-GIJQJNRQSA-N 0 0 294.181 5.061 50 30 CKEARN CC(C)c1cccc(C(C)C)c1/N=C/c1ccccc1O ZINC000000384789 567828302 /nfs/dbraw/zinc/82/83/02/567828302.db2.gz OEPDAGGYXJMJIE-UDWIEESQSA-N 0 0 281.399 5.390 50 30 CKEARN CC(C)c1cccc(C(C)C)c1/N=C/c1ccco1 ZINC000000384791 567828300 /nfs/dbraw/zinc/82/83/00/567828300.db2.gz FHPBQVHTSGGPAB-WOJGMQOQSA-N 0 0 255.361 5.277 50 30 CKEARN CC(C)c1cccc(C(C)C)c1/N=C/c1ccc[nH]1 ZINC000000384797 570303660 /nfs/dbraw/zinc/30/36/60/570303660.db2.gz DEUAJESEJNJMBD-YBFXNURJSA-N 0 0 254.377 5.012 50 30 CKEARN FC(F)(F)c1ccccc1/N=C/c1ccccc1Cl ZINC000000384809 567828363 /nfs/dbraw/zinc/82/83/63/567828363.db2.gz XIDVYNCROPBNDS-DJKKODMXSA-N 0 0 283.680 5.109 50 30 CKEARN O=C(CCC1CCCC1)Nc1ccc2ccccc2c1 ZINC000000461681 567831646 /nfs/dbraw/zinc/83/16/46/567831646.db2.gz ICBSWDIPQWRXQV-UHFFFAOYSA-N 0 0 267.372 5.398 50 30 CKEARN COc1ccccc1/N=C/c1ccc(-c2cccs2)s1 ZINC000000497149 567940125 /nfs/dbraw/zinc/94/01/25/567940125.db2.gz DBNHIPZPEKFNHR-GZTJUZNOSA-N 0 0 299.420 5.236 50 30 CKEARN COc1c(/C=N/c2ccc(C)cc2C)sc2ccccc21 ZINC000000502333 567940871 /nfs/dbraw/zinc/94/08/71/567940871.db2.gz ZYZHQESQOHVNPX-YBFXNURJSA-N 0 0 295.407 5.277 50 30 CKEARN Clc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000000505485 169658160 /nfs/dbraw/zinc/65/81/60/169658160.db2.gz VICCSUUWWDVJCE-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN C=C(C)[C@H]1CCC(C)=C1CC(C)(C)/C=N/Cc1ccco1 ZINC000000518236 518647590 /nfs/dbraw/zinc/64/75/90/518647590.db2.gz WJNXJWPKPRITFS-UOBPLZBXSA-N 0 0 285.431 5.569 50 30 CKEARN C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=N/Cc1ccco1 ZINC000000518238 518645172 /nfs/dbraw/zinc/64/51/72/518645172.db2.gz WJNXJWPKPRITFS-NNIWKIFQSA-N 0 0 285.431 5.569 50 30 CKEARN Fc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000524222 566909890 /nfs/dbraw/zinc/90/98/90/566909890.db2.gz HQEBKIBKYOOYOW-KGENOOAVSA-N 0 0 291.325 5.369 50 30 CKEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1cccs1 ZINC000000572151 566909465 /nfs/dbraw/zinc/90/94/65/566909465.db2.gz YQZCWCKDOAXNRT-QGOAFFKASA-N 0 0 278.380 5.242 50 30 CKEARN Clc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1 ZINC000000572165 169670455 /nfs/dbraw/zinc/67/04/55/169670455.db2.gz YZFGXPUMGSPLLD-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1 ZINC000000572185 566910032 /nfs/dbraw/zinc/91/00/32/566910032.db2.gz KAHPEQDXZGHVQJ-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN CC(C)c1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000000575391 566909057 /nfs/dbraw/zinc/90/90/57/566909057.db2.gz AACSPOKEGJJNNN-WOJGMQOQSA-N 0 0 257.764 5.214 50 30 CKEARN Clc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000000582221 567833923 /nfs/dbraw/zinc/83/39/23/567833923.db2.gz UDMSFCIMUWEVRT-XDHOZWIPSA-N 0 0 265.743 5.244 50 30 CKEARN Clc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1 ZINC000000583350 566908953 /nfs/dbraw/zinc/90/89/53/566908953.db2.gz JKNNTFOQVFDRKC-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Clc1cc(Cl)c(/N=C/c2cccs2)cc1Cl ZINC000000584492 567876272 /nfs/dbraw/zinc/87/62/72/567876272.db2.gz LNXVFLQPCAGLIC-GIDUJCDVSA-N 0 0 290.602 5.459 50 30 CKEARN C(=N/c1ccc(Oc2ccccc2)cc1)\c1cccs1 ZINC000000585434 169673184 /nfs/dbraw/zinc/67/31/84/169673184.db2.gz PLILNYBQVFLHES-QGOAFFKASA-N 0 0 279.364 5.291 50 30 CKEARN Cc1[nH]c2ccccc2c1/C=N/c1ccc2ccccc2c1 ZINC000000971280 169683775 /nfs/dbraw/zinc/68/37/75/169683775.db2.gz HXPLEOSTLVZRCV-FYJGNVAPSA-N 0 0 284.362 5.380 50 30 CKEARN N#Cc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 ZINC000000976650 566834751 /nfs/dbraw/zinc/83/47/51/566834751.db2.gz STQSDLGRVNSDTQ-UHFFFAOYSA-N 0 0 279.342 5.128 50 30 CKEARN Cc1ccc2nc(SCC3CCCCC3)c(C#N)cc2c1 ZINC000000976915 566834065 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/nfs/dbraw/zinc/87/16/04/566871604.db2.gz PHCFHLRXPPBNQO-UHFFFAOYSA-N 0 0 293.313 5.037 50 30 CKEARN Cc1ccc(Sc2ccc(C(F)(F)F)cc2C#N)cc1 ZINC000001404381 169703274 /nfs/dbraw/zinc/70/32/74/169703274.db2.gz XENRPUFUYDTGFZ-UHFFFAOYSA-N 0 0 293.313 5.037 50 30 CKEARN N#Cc1sc2ccccc2c1OCc1cccc(Cl)c1 ZINC000001404644 566875700 /nfs/dbraw/zinc/87/57/00/566875700.db2.gz LVPNSOXMOFXCKK-UHFFFAOYSA-N 0 0 299.782 5.005 50 30 CKEARN Cc1[nH]c2c(ccc3ccccc23)c1[C@H]1[C@@H](CC#N)C1(C)C ZINC000001410316 566876569 /nfs/dbraw/zinc/87/65/69/566876569.db2.gz GDRMTPNBMRUNFO-SJLPKXTDSA-N 0 0 288.394 5.283 50 30 CKEARN Cc1[nH]c2c(ccc3ccccc23)c1[C@@H]1[C@@H](CC#N)C1(C)C ZINC000001410317 566876536 /nfs/dbraw/zinc/87/65/36/566876536.db2.gz GDRMTPNBMRUNFO-AEFFLSMTSA-N 0 0 288.394 5.283 50 30 CKEARN Cc1[nH]c2c(ccc3ccccc23)c1[C@H]1[C@H](CC#N)C1(C)C ZINC000001410318 566876565 /nfs/dbraw/zinc/87/65/65/566876565.db2.gz GDRMTPNBMRUNFO-FUHWJXTLSA-N 0 0 288.394 5.283 50 30 CKEARN Cc1[nH]c2c(ccc3ccccc23)c1[C@@H]1[C@H](CC#N)C1(C)C ZINC000001410319 566876526 /nfs/dbraw/zinc/87/65/26/566876526.db2.gz GDRMTPNBMRUNFO-WMZOPIPTSA-N 0 0 288.394 5.283 50 30 CKEARN C(=N/Cc1cccnc1)\c1c2ccccc2cc2ccccc21 ZINC000001465189 570338867 /nfs/dbraw/zinc/33/88/67/570338867.db2.gz HMFCINRWOICMSN-HZHRSRAPSA-N 0 0 296.373 5.007 50 30 CKEARN O=C1c2ccccc2S/C1=C/c1cccc2ccccc12 ZINC000001465937 567931562 /nfs/dbraw/zinc/93/15/62/567931562.db2.gz UGISGSFUDZKURM-LDADJPATSA-N 0 0 288.371 5.169 50 30 CKEARN O=C1c2ccccc2S/C1=C\c1cccc2ccccc12 ZINC000001465938 567955819 /nfs/dbraw/zinc/95/58/19/567955819.db2.gz UGISGSFUDZKURM-PDGQHHTCSA-N 0 0 288.371 5.169 50 30 CKEARN C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 ZINC000001530342 526909751 /nfs/dbraw/zinc/90/97/51/526909751.db2.gz ONVABDHFQKWOSV-NDLGOLERSA-N 0 0 272.476 5.975 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCCCc1cc(O)cc(O)c1 ZINC000001531963 560181581 /nfs/dbraw/zinc/18/15/81/560181581.db2.gz UXOGOSLLGMYCNL-UHFFFAOYSA-N 0 0 292.463 5.951 50 30 biogenic,in-vitro CKEARN N#C[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000001555253 566912090 /nfs/dbraw/zinc/91/20/90/566912090.db2.gz LLJHVPXJEGSZFI-HXUWFJFHSA-N 0 0 283.374 5.126 50 30 CKEARN CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccccc1 ZINC000001564940 566910885 /nfs/dbraw/zinc/91/08/85/566910885.db2.gz JMFXHDBOCLYVDU-IAGOWNOFSA-N 0 0 269.775 5.141 50 30 CKEARN Cc1ccc(N=C=C(c2ccccc2)c2ccccc2)cc1 ZINC000001594494 567839062 /nfs/dbraw/zinc/83/90/62/567839062.db2.gz YHHNXMTTWKAUEQ-UHFFFAOYSA-N 0 0 283.374 5.428 50 30 CKEARN CCCCCCCCCCCCNc1ccccc1 ZINC000001594802 567839153 /nfs/dbraw/zinc/83/91/53/567839153.db2.gz LQKYCMRSWKQVBQ-UHFFFAOYSA-N 0 0 261.453 6.019 50 30 CKEARN Cc1ccc(SC#CSc2ccc(C)cc2)cc1 ZINC000001595580 566911210 /nfs/dbraw/zinc/91/12/10/566911210.db2.gz RBPVFTCBYAQCAT-UHFFFAOYSA-N 0 0 270.422 5.106 50 30 CKEARN CCCCCCCCCCCCOc1ccccn1 ZINC000001621019 567839596 /nfs/dbraw/zinc/83/95/96/567839596.db2.gz PQKOSPVOQVXHCT-UHFFFAOYSA-N 0 0 263.425 5.381 50 30 CKEARN N#C[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001621940 567839765 /nfs/dbraw/zinc/83/97/65/567839765.db2.gz INRAXWSGRQZUST-VXKWHMMOSA-N 0 0 297.401 5.320 50 30 CKEARN N#C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 ZINC000001621941 567839733 /nfs/dbraw/zinc/83/97/33/567839733.db2.gz INRAXWSGRQZUST-YADHBBJMSA-N 0 0 297.401 5.320 50 30 CKEARN N#C[C@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001621942 567839611 /nfs/dbraw/zinc/83/96/11/567839611.db2.gz INRAXWSGRQZUST-FCHUYYIVSA-N 0 0 297.401 5.320 50 30 CKEARN N#C[C@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 ZINC000001621943 567839780 /nfs/dbraw/zinc/83/97/80/567839780.db2.gz INRAXWSGRQZUST-FGZHOGPDSA-N 0 0 297.401 5.320 50 30 CKEARN CCCCCCCCCCCCOc1ccc(C)cc1 ZINC000001635584 567840039 /nfs/dbraw/zinc/84/00/39/567840039.db2.gz XGSLTJBILNOJCV-UHFFFAOYSA-N 0 0 276.464 6.295 50 30 CKEARN C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C ZINC000001644304 169732403 /nfs/dbraw/zinc/73/24/03/169732403.db2.gz LFYJSSARVMHQJB-QIXNEVBVSA-N 0 0 256.389 5.344 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCC(=O)Nc1ccc(O)cc1 ZINC000001655645 519983432 /nfs/dbraw/zinc/98/34/32/519983432.db2.gz JVKWTDRHWOSRFT-UHFFFAOYSA-N 0 0 291.435 5.252 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccc(C)cc1 ZINC000001657280 567840263 /nfs/dbraw/zinc/84/02/63/567840263.db2.gz FADMNQRJNUIYBR-UHFFFAOYSA-N 0 0 261.409 5.074 50 30 CKEARN C(=N/c1cccc2ccccc21)\Nc1cccc2ccccc21 ZINC000001662400 567840336 /nfs/dbraw/zinc/84/03/36/567840336.db2.gz LOPILOGRAHEWJO-UHFFFAOYSA-N 0 0 296.373 5.765 50 30 CKEARN CCCCCCCCCCc1ccc(C(C)=O)cc1 ZINC000001671551 567841120 /nfs/dbraw/zinc/84/11/20/567841120.db2.gz ICORQKDHLXIGHQ-UHFFFAOYSA-N 0 0 260.421 5.572 50 30 CKEARN CCCCCCCCCCCC(=O)c1ccccc1 ZINC000001680442 528123813 /nfs/dbraw/zinc/12/38/13/528123813.db2.gz DJNJZIFFCJTUDS-UHFFFAOYSA-N 0 0 260.421 5.790 50 30 CKEARN CCCCCCCC(=O)Oc1ccc2ccccc2c1 ZINC000001690168 528120884 /nfs/dbraw/zinc/12/08/84/528120884.db2.gz CXVZBUOSDMLXNK-UHFFFAOYSA-N 0 0 270.372 5.106 50 30 in-vitro CKEARN O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1 ZINC000001693354 567841717 /nfs/dbraw/zinc/84/17/17/567841717.db2.gz RLJALOQFYHCJKG-FVRNMFRHSA-N 0 0 286.374 5.095 50 30 biogenic,in-vitro CKEARN CC(C)c1ccc(/C=N/N=C/c2ccc(C(C)C)cc2)cc1 ZINC000001711899 169747933 /nfs/dbraw/zinc/74/79/33/169747933.db2.gz PJIGTEXYLLRIRT-JFMUQQRKSA-N 0 0 292.426 5.386 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccc(CC)cc1 ZINC000001732600 567842854 /nfs/dbraw/zinc/84/28/54/567842854.db2.gz GFFULJMXEAHWRW-UHFFFAOYSA-N 0 0 275.436 5.328 50 30 CKEARN CCCCCCCCCC(=O)Nc1c(C)cccc1C ZINC000001732601 519976841 /nfs/dbraw/zinc/97/68/41/519976841.db2.gz TYYUXSSFZDIFNU-UHFFFAOYSA-N 0 0 275.436 5.383 50 30 CKEARN CCCCCCCCCC(=O)Nc1cccc(C)c1C ZINC000001732602 519978060 /nfs/dbraw/zinc/97/80/60/519978060.db2.gz XGGXGIQRCHMDNO-UHFFFAOYSA-N 0 0 275.436 5.383 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccc(C)cc1C ZINC000001732603 519978083 /nfs/dbraw/zinc/97/80/83/519978083.db2.gz RUWFDYLFGFXECY-UHFFFAOYSA-N 0 0 275.436 5.383 50 30 CKEARN CCCCCCCCSC1=NC(C)(C)C[C@@H](C)O1 ZINC000001760847 326795573 /nfs/dbraw/zinc/79/55/73/326795573.db2.gz IURLXHZEKWMZRC-CYBMUJFWSA-N 0 0 271.470 5.024 50 30 CKEARN CCCCCCCCSC1=NC(C)(C)C[C@H](C)O1 ZINC000001760849 326795576 /nfs/dbraw/zinc/79/55/76/326795576.db2.gz IURLXHZEKWMZRC-ZDUSSCGKSA-N 0 0 271.470 5.024 50 30 CKEARN C#C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000001763029 169755761 /nfs/dbraw/zinc/75/57/61/169755761.db2.gz MULUCORRSAVKOA-AQNXPRMDSA-N 0 0 294.523 5.810 50 30 CKEARN CCCCCCCSc1ccc2c3c(cccc31)C(=O)N2 ZINC000001773971 336122747 /nfs/dbraw/zinc/12/27/47/336122747.db2.gz SOKQMMPNMVOJOD-UHFFFAOYSA-N 0 0 299.439 5.468 50 30 CKEARN c1ccc(SN=C(c2ccccc2)c2ccccc2)cc1 ZINC000001782852 169757166 /nfs/dbraw/zinc/75/71/66/169757166.db2.gz KBFZHIMKHLSKFO-UHFFFAOYSA-N 0 0 289.403 5.231 50 30 CKEARN CCCCCCC[C@@H](C)Oc1ccc(C=O)cc1OCC ZINC000001792803 567843560 /nfs/dbraw/zinc/84/35/60/567843560.db2.gz UEPLPBDNZKRAPB-OAHLLOKOSA-N 0 0 292.419 5.026 50 30 CKEARN CCCCCCC[C@H](C)Oc1ccc(C=O)cc1OCC ZINC000001792804 567843446 /nfs/dbraw/zinc/84/34/46/567843446.db2.gz UEPLPBDNZKRAPB-HNNXBMFYSA-N 0 0 292.419 5.026 50 30 CKEARN C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C ZINC000001888148 566970078 /nfs/dbraw/zinc/97/00/78/566970078.db2.gz JTWQQJDENGGSBJ-QGZVKYPTSA-N 0 0 290.491 5.502 50 30 in-vitro,metabolite CKEARN CCCCCCCCCCCCOc1ccc(C#N)cc1 ZINC000001920195 570214970 /nfs/dbraw/zinc/21/49/70/570214970.db2.gz VFFSOWACIHOEOF-UHFFFAOYSA-N 0 0 287.447 5.858 50 30 CKEARN CCCCCCCCCCn1c(C)nc2ccccc21 ZINC000001956628 570326727 /nfs/dbraw/zinc/32/67/27/570326727.db2.gz BPJFIPKRCQSMJI-UHFFFAOYSA-N 0 0 272.436 5.485 50 30 CKEARN CCCCCCCOc1ccc(-c2ccc(C)cc2)cc1 ZINC000002023144 570326706 /nfs/dbraw/zinc/32/67/06/570326706.db2.gz NHLBLSPOOKRKSG-UHFFFAOYSA-N 0 0 282.427 6.011 50 30 CKEARN CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002023187 567843943 /nfs/dbraw/zinc/84/39/43/567843943.db2.gz JPBFKTCKZLMJED-UHFFFAOYSA-N 0 0 293.410 5.574 50 30 CKEARN N#Cc1cc2ccccc2c2sc3ccccc3c21 ZINC000002028128 566979857 /nfs/dbraw/zinc/97/98/57/566979857.db2.gz GYPYUZMIMNVANG-UHFFFAOYSA-N 0 0 259.333 5.079 50 30 CKEARN CCCCCCCOc1ccc(C(=O)c2ccccc2)cc1 ZINC000002031259 566984370 /nfs/dbraw/zinc/98/43/70/566984370.db2.gz VSXZIJDZXOYJEO-UHFFFAOYSA-N 0 0 296.410 5.267 50 30 CKEARN C=CCCSc1ccc(-c2ccc(C#N)c(F)c2)cc1 ZINC000002049110 566903052 /nfs/dbraw/zinc/90/30/52/566903052.db2.gz JIKWWTZCGLFJLK-UHFFFAOYSA-N 0 0 283.371 5.033 50 30 CKEARN CCCCCc1ccc(-c2ccc(C#N)s2)s1 ZINC000002049128 567844379 /nfs/dbraw/zinc/84/43/79/567844379.db2.gz YYDQMBNIGZNOOM-UHFFFAOYSA-N 0 0 261.415 5.081 50 30 CKEARN C=CCCSc1ccc(-c2ccc(C#CC)cc2)cc1 ZINC000002049138 169772235 /nfs/dbraw/zinc/77/22/35/169772235.db2.gz IUWQVLDOOSWTLQ-UHFFFAOYSA-N 0 0 278.420 5.393 50 30 CKEARN CC(C)CCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002049212 566985455 /nfs/dbraw/zinc/98/54/55/566985455.db2.gz TVNKVNUJECRAKT-UHFFFAOYSA-N 0 0 263.384 5.204 50 30 CKEARN CCCCCCCCCCC(=O)Nc1ccc(C)cc1C ZINC000002057682 260008473 /nfs/dbraw/zinc/00/84/73/260008473.db2.gz NTHFCNXJHQHAGJ-UHFFFAOYSA-N 0 0 289.463 5.773 50 30 CKEARN C=CCCCCCCCCC(=O)Oc1cc(C)ccc1C ZINC000002057734 566902609 /nfs/dbraw/zinc/90/26/09/566902609.db2.gz SBDSJOGZFJEOPD-UHFFFAOYSA-N 0 0 288.431 5.516 50 30 CKEARN C=CCCCCCCCCC(=O)Nc1ccc(C)cc1 ZINC000002057766 566903672 /nfs/dbraw/zinc/90/36/72/566903672.db2.gz XGBKEFSEZYVWCC-UHFFFAOYSA-N 0 0 273.420 5.240 50 30 CKEARN CCCCCCCCCCC(=O)Oc1cc(C)ccc1C ZINC000002061808 260008232 /nfs/dbraw/zinc/00/82/32/260008232.db2.gz OLJQOUMZEOYWQX-UHFFFAOYSA-N 0 0 290.447 5.740 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccccc1OCC ZINC000002061855 567844528 /nfs/dbraw/zinc/84/45/28/567844528.db2.gz NYJIMHCDAOVRAY-UHFFFAOYSA-N 0 0 291.435 5.165 50 30 CKEARN CCCCCCCCNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000002061874 260008350 /nfs/dbraw/zinc/00/83/50/260008350.db2.gz GKRRAGNVJJIKES-UHFFFAOYSA-N 0 0 289.463 5.074 50 30 CKEARN CCCCCCCCCC(=O)Nc1cc(C)ccc1C ZINC000002061905 260008100 /nfs/dbraw/zinc/00/81/00/260008100.db2.gz LOOZIAJNZRJFFD-UHFFFAOYSA-N 0 0 275.436 5.383 50 30 CKEARN C=CCCCCCCCCC(=O)Oc1ccc(C)cc1C ZINC000002061906 566901774 /nfs/dbraw/zinc/90/17/74/566901774.db2.gz JFDOXCRDJSFDIR-UHFFFAOYSA-N 0 0 288.431 5.516 50 30 CKEARN CCCCCCCCCCC(=O)Oc1cccc(C)c1C ZINC000002065808 260008070 /nfs/dbraw/zinc/00/80/70/260008070.db2.gz LODHKDUAGZKWFI-UHFFFAOYSA-N 0 0 290.447 5.740 50 30 CKEARN C=CCCCCCCCCC(=O)Oc1cccc(C)c1C ZINC000002065833 566901369 /nfs/dbraw/zinc/90/13/69/566901369.db2.gz DJRHUYYIHWJBSK-UHFFFAOYSA-N 0 0 288.431 5.516 50 30 CKEARN C=CCCCCCCCCC(=O)Nc1ccc(C)cc1C ZINC000002065834 566902717 /nfs/dbraw/zinc/90/27/17/566902717.db2.gz BSMAOGIYINQGNQ-UHFFFAOYSA-N 0 0 287.447 5.549 50 30 CKEARN C=CCCCCCCCCC(=O)Nc1cc(C)ccc1C ZINC000002065835 566903613 /nfs/dbraw/zinc/90/36/13/566903613.db2.gz MNLBERWCWCSCQN-UHFFFAOYSA-N 0 0 287.447 5.549 50 30 CKEARN CCCCCC1CCC(c2ccc(C#N)c(Cl)n2)CC1 ZINC000002066130 169773407 /nfs/dbraw/zinc/77/34/07/169773407.db2.gz XRJGSZOFDYHPIL-UHFFFAOYSA-N 0 0 290.838 5.461 50 30 CKEARN Cc1ccc2ccccc2c1/C=C/C#Cc1ccccc1 ZINC000002077506 333039514 /nfs/dbraw/zinc/03/95/14/333039514.db2.gz LRJNFWIYZJOMHD-NTUHNPAUSA-N 0 0 268.359 5.213 50 30 CKEARN Cc1ccc2cc(/C=C/C#Cc3ccccc3)ccc2c1 ZINC000002077613 566902204 /nfs/dbraw/zinc/90/22/04/566902204.db2.gz OMGSLENLIOUICE-UXBLZVDNSA-N 0 0 268.359 5.213 50 30 CKEARN CCCCCCCCCCC(=O)Nc1ncccc1Cl ZINC000002086302 519979820 /nfs/dbraw/zinc/97/98/20/519979820.db2.gz OAHXAVMPHGLHGK-UHFFFAOYSA-N 0 0 296.842 5.204 50 30 CKEARN CCCCCCCCC(=O)Nc1c(C)cccc1CC ZINC000002088098 169774230 /nfs/dbraw/zinc/77/42/30/169774230.db2.gz QCTXFRAAQUUYEV-UHFFFAOYSA-N 0 0 275.436 5.247 50 30 CKEARN CCCCCCCCCCC(=O)Nc1cccc(C)c1C ZINC000002088210 519980013 /nfs/dbraw/zinc/98/00/13/519980013.db2.gz ZCVUCGBYTGTIMM-UHFFFAOYSA-N 0 0 289.463 5.773 50 30 CKEARN CCCCCCCCC(=O)Nc1cc(Cl)ccc1OC ZINC000002088342 519973373 /nfs/dbraw/zinc/97/33/73/519973373.db2.gz SQQDIXMNRUBZJE-UHFFFAOYSA-N 0 0 297.826 5.038 50 30 CKEARN CCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C ZINC000002090400 567042377 /nfs/dbraw/zinc/04/23/77/567042377.db2.gz QVIBKECDBFIZNV-DLBZAZTESA-N 0 0 254.458 5.721 50 30 CKEARN CCCCCCCC[C@H]1O[C@@H]1CCCCC(C)C ZINC000002090401 567042524 /nfs/dbraw/zinc/04/25/24/567042524.db2.gz QVIBKECDBFIZNV-IAGOWNOFSA-N 0 0 254.458 5.721 50 30 CKEARN CCCCCCCC[C@@H]1O[C@H]1CCCCC(C)C ZINC000002090403 567042626 /nfs/dbraw/zinc/04/26/26/567042626.db2.gz QVIBKECDBFIZNV-IRXDYDNUSA-N 0 0 254.458 5.721 50 30 CKEARN CCCCCCCC[C@H]1O[C@H]1CCCCC(C)C ZINC000002090405 567042693 /nfs/dbraw/zinc/04/26/93/567042693.db2.gz QVIBKECDBFIZNV-SJORKVTESA-N 0 0 254.458 5.721 50 30 CKEARN C=C(CCC=C(C)C)[C@@H]1CC[C@@H](C)O[C@H]1c1ccccc1 ZINC000002097556 567042436 /nfs/dbraw/zinc/04/24/36/567042436.db2.gz USDNJLFMSOKPKT-HOJAQTOUSA-N 0 0 284.443 5.845 50 30 CKEARN C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@H]1c1ccccc1 ZINC000002105983 567044576 /nfs/dbraw/zinc/04/45/76/567044576.db2.gz QJMJQQKEWWQJQY-UXHICEINSA-N 0 0 298.470 6.093 50 30 CKEARN C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@H]1c1ccccc1 ZINC000002105984 169774805 /nfs/dbraw/zinc/77/48/05/169774805.db2.gz QJMJQQKEWWQJQY-PMACEKPBSA-N 0 0 298.470 6.093 50 30 CKEARN C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@@H]1c1ccccc1 ZINC000002105985 567044638 /nfs/dbraw/zinc/04/46/38/567044638.db2.gz QJMJQQKEWWQJQY-WOJBJXKFSA-N 0 0 298.470 6.093 50 30 CKEARN C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@@H]1c1ccccc1 ZINC000002105987 169774690 /nfs/dbraw/zinc/77/46/90/169774690.db2.gz QJMJQQKEWWQJQY-VQTJNVASSA-N 0 0 298.470 6.093 50 30 CKEARN C=CC(=C)CC[C@@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C ZINC000002113746 560186494 /nfs/dbraw/zinc/18/64/94/560186494.db2.gz JTWQQJDENGGSBJ-ZULIPRJHSA-N 0 0 290.491 5.502 50 30 in-vitro,metabolite CKEARN CC(C)=CCCC(C)=C=CC(C)(C)/C=N/c1ccccc1C ZINC000002124346 519402522 /nfs/dbraw/zinc/40/25/22/519402522.db2.gz JIOLRSCNUBFHEZ-CJLVFECKSA-N 0 0 295.470 6.571 50 30 CKEARN CC(C)=CCCC(C)=C=CC(C)(C)/C=N/c1ccc(C)cc1 ZINC000002124351 519403497 /nfs/dbraw/zinc/40/34/97/519403497.db2.gz SJGFTIJZOHXMIR-CJLVFECKSA-N 0 0 295.470 6.571 50 30 CKEARN C=CCNc1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000002141073 566902793 /nfs/dbraw/zinc/90/27/93/566902793.db2.gz RIZMJAJXDXTDTL-UHFFFAOYSA-N 0 0 298.455 5.456 50 30 CKEARN C=CCNc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000002141244 566903043 /nfs/dbraw/zinc/90/30/43/566903043.db2.gz AGGMDTBEVICZLM-UHFFFAOYSA-N 0 0 292.407 5.075 50 30 CKEARN Cc1cc(C)c(/N=C/c2ccc(Cl)cc2Cl)cc1C ZINC000002141280 169776159 /nfs/dbraw/zinc/77/61/59/169776159.db2.gz JIXPHLWVSKAUFB-DJKKODMXSA-N 0 0 292.209 5.669 50 30 CKEARN CCCCCCC[C@H]1CC/C(=C/c2ccc(C#N)cc2)C1=O ZINC000002143021 567844938 /nfs/dbraw/zinc/84/49/38/567844938.db2.gz VTUJBBXLWMUNSV-OWBBTNHHSA-N 0 0 295.426 5.281 50 30 CKEARN CCCCCCC[C@@H]1CC/C(=C/c2ccc(C#N)cc2)C1=O ZINC000002143023 567844863 /nfs/dbraw/zinc/84/48/63/567844863.db2.gz VTUJBBXLWMUNSV-GXYBQNOFSA-N 0 0 295.426 5.281 50 30 CKEARN Cc1cc(C)cc(/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000002143083 566912232 /nfs/dbraw/zinc/91/22/32/566912232.db2.gz UGHHRCINKVZDKO-GIJQJNRQSA-N 0 0 278.182 5.361 50 30 CKEARN CCc1ccccc1/N=C/c1cccc2ccccc12 ZINC000002143364 169776094 /nfs/dbraw/zinc/77/60/94/169776094.db2.gz XPXZBPNRYPPFSS-XSFVSMFZSA-N 0 0 259.352 5.153 50 30 CKEARN CCCCCCCCCc1ccc(-c2ccccc2)cc1 ZINC000002144869 169776624 /nfs/dbraw/zinc/77/66/24/169776624.db2.gz XMYSGVNXYKACMA-UHFFFAOYSA-N 0 0 280.455 6.647 50 30 CKEARN CCCCCCCCc1ccc(-c2ccccc2)cc1 ZINC000002145695 567844828 /nfs/dbraw/zinc/84/48/28/567844828.db2.gz KCLBLDDJJJNGBC-UHFFFAOYSA-N 0 0 266.428 6.257 50 30 CKEARN CCCCCCCCCCc1ccc(-c2ccccc2)cc1 ZINC000002145698 169776626 /nfs/dbraw/zinc/77/66/26/169776626.db2.gz YYBDFGOLQQVHDV-UHFFFAOYSA-N 0 0 294.482 7.037 50 30 CKEARN C(=Nc1ccccc1)=C(c1ccccc1)c1ccccc1 ZINC000002147461 169777202 /nfs/dbraw/zinc/77/72/02/169777202.db2.gz VQOIZBIQANZRDY-UHFFFAOYSA-N 0 0 269.347 5.120 50 30 CKEARN CCCSc1scc(-c2ccc(Cl)cc2)c1C#N ZINC000002148434 567057944 /nfs/dbraw/zinc/05/79/44/567057944.db2.gz LJXSARIBQYIMQB-UHFFFAOYSA-N 0 0 293.844 5.442 50 30 CKEARN CC(C)Sc1scc(-c2ccc(Cl)cc2)c1C#N ZINC000002148566 169777240 /nfs/dbraw/zinc/77/72/40/169777240.db2.gz YHVQHEVTUSURFH-UHFFFAOYSA-N 0 0 293.844 5.441 50 30 CKEARN CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002149541 567057909 /nfs/dbraw/zinc/05/79/09/567057909.db2.gz VADSDVGLFDVIMG-UHFFFAOYSA-N 0 0 263.384 5.348 50 30 CKEARN CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002149546 169777163 /nfs/dbraw/zinc/77/71/63/169777163.db2.gz CSQPODPWWMOTIY-UHFFFAOYSA-N 0 0 291.438 6.128 50 30 CKEARN CCCCCCCCc1ccc2c(c1)Cc1ccccc1-2 ZINC000002159188 169777796 /nfs/dbraw/zinc/77/77/96/169777796.db2.gz RNQVXNPLQNQMTF-UHFFFAOYSA-N 0 0 278.439 6.161 50 30 CKEARN CCCCCCc1ccc2c(c1)Cc1cc(C#N)ccc1-2 ZINC000002159198 567060930 /nfs/dbraw/zinc/06/09/30/567060930.db2.gz FWVNADQNJFTHSK-UHFFFAOYSA-N 0 0 275.395 5.252 50 30 CKEARN CCCCCCCC(=O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000002159214 519968305 /nfs/dbraw/zinc/96/83/05/519968305.db2.gz HZLNJYVBCPTWAK-UHFFFAOYSA-N 0 0 292.422 5.801 50 30 CKEARN Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1Cl ZINC000002160226 567844852 /nfs/dbraw/zinc/84/48/52/567844852.db2.gz LYHMECVACVGLBT-RGVLZGJSSA-N 0 0 295.769 5.258 50 30 CKEARN CCCCCCCCOc1ccc(Nc2ccccc2)cc1 ZINC000002160325 566911643 /nfs/dbraw/zinc/91/16/43/566911643.db2.gz KCVLQWYAQLRYBF-UHFFFAOYSA-N 0 0 297.442 6.170 50 30 CKEARN Cc1ccc(/N=C/c2ccccc2Cl)cc1Cl ZINC000002161755 169777442 /nfs/dbraw/zinc/77/74/42/169777442.db2.gz USULETJQKUXMPN-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Cc1ccc(Cl)cc1/N=C/c1ccccc1Cl ZINC000002161758 169777498 /nfs/dbraw/zinc/77/74/98/169777498.db2.gz YXWQLSHCPCTPAY-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Clc1ccc(/N=C/c2ccccc2Cl)c(Cl)c1 ZINC000002161805 566912112 /nfs/dbraw/zinc/91/21/12/566912112.db2.gz GADUHDDMFNBPOV-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000002161813 566912274 /nfs/dbraw/zinc/91/22/74/566912274.db2.gz AVROTAOEEOINMK-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Clc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000002161866 566912069 /nfs/dbraw/zinc/91/20/69/566912069.db2.gz LUEKZSHAWOLORM-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Clc1ccc(Cl)c(/N=C/c2ccccc2Cl)c1 ZINC000002161930 566912366 /nfs/dbraw/zinc/91/23/66/566912366.db2.gz YYZNQCSFUKCPTB-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Clc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000002161974 567056146 /nfs/dbraw/zinc/05/61/46/567056146.db2.gz ANBFACTVRCYBHD-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1Cl ZINC000002162047 566911959 /nfs/dbraw/zinc/91/19/59/566911959.db2.gz SPHZRFTWKUJHEL-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Cc1ccc(Cl)cc1/N=C/c1ccc(Cl)cc1 ZINC000002162050 169778127 /nfs/dbraw/zinc/77/81/27/169778127.db2.gz RYQWWZSXLZVRHX-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN Oc1cccc(/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000002162239 566912177 /nfs/dbraw/zinc/91/21/77/566912177.db2.gz SPMBOHYRYKWQEY-HYARGMPZSA-N 0 0 297.357 5.449 50 30 CKEARN Fc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000002162248 566912142 /nfs/dbraw/zinc/91/21/42/566912142.db2.gz VWJJFGKLALMSFI-OEAKJJBVSA-N 0 0 299.348 5.883 50 30 CKEARN CCCCCCCCCCCCc1ccccc1O ZINC000002163620 520016239 /nfs/dbraw/zinc/01/62/39/520016239.db2.gz CYEJMVLDXAUOPN-UHFFFAOYSA-N 0 0 262.437 5.856 50 30 CKEARN CCCCCCCCCCCC(=O)c1ccc(O)cc1 ZINC000002163637 519985619 /nfs/dbraw/zinc/98/56/19/519985619.db2.gz LQWPEACAJAMZQF-UHFFFAOYSA-N 0 0 276.420 5.496 50 30 CKEARN C(=N/c1ccccc1)\c1ccc(OCc2ccccc2)cc1 ZINC000002163771 566911906 /nfs/dbraw/zinc/91/19/06/566911906.db2.gz SEBOLILBXQQZKE-RCCKNPSSSA-N 0 0 287.362 5.016 50 30 CKEARN C(=C/c1ccccc1)\C=N\c1ccc(Oc2ccccc2)cc1 ZINC000002163784 566912456 /nfs/dbraw/zinc/91/24/56/566912456.db2.gz XELDQMBWUJZAQB-GXBURBJQSA-N 0 0 299.373 5.895 50 30 CKEARN CCCCCCCCCCOc1ccc(C=O)cc1OC ZINC000002163885 520021508 /nfs/dbraw/zinc/02/15/08/520021508.db2.gz DFLRQQOMLLBRKN-UHFFFAOYSA-N 0 0 292.419 5.027 50 30 CKEARN Oc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 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/nfs/dbraw/zinc/12/48/75/528124875.db2.gz RFKWIEFTBMACPZ-UHFFFAOYSA-N 0 0 252.467 6.212 50 30 CKEARN CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002504658 169796581 /nfs/dbraw/zinc/79/65/81/169796581.db2.gz YUYXUPYNSOFWFV-UHFFFAOYSA-N 0 0 279.383 5.184 50 30 CKEARN C1=C(Nc2ccccc2)c2ccccc2C1=Nc1ccccc1 ZINC000002508318 567846391 /nfs/dbraw/zinc/84/63/91/567846391.db2.gz GPGQXSOWUPLZDT-XTQSDGFTSA-N 0 0 296.373 5.274 50 30 CKEARN C=C(C)C(=O)N(c1ccccc1)c1cccc2ccccc21 ZINC000002509884 169797282 /nfs/dbraw/zinc/79/72/82/169797282.db2.gz BLVLNPMGKHGHJN-UHFFFAOYSA-N 0 0 287.362 5.081 50 30 CKEARN CCCCCCCCCCCCc1cccc2ccccc21 ZINC000002512265 528125313 /nfs/dbraw/zinc/12/53/13/528125313.db2.gz UVMGANPLBFFQIO-UHFFFAOYSA-N 0 0 296.498 7.303 50 30 CKEARN CCCCCCCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002512553 567846386 /nfs/dbraw/zinc/84/63/86/567846386.db2.gz JSNGEMRLSPQOOF-UHFFFAOYSA-N 0 0 280.411 5.897 50 30 CKEARN CCCCCCCCCC(=O)Oc1cccc2ccccc21 ZINC000002516260 528122684 /nfs/dbraw/zinc/12/26/84/528122684.db2.gz BHZDUUIJMMLTMB-UHFFFAOYSA-N 0 0 298.426 5.886 50 30 CKEARN CCCCCCCc1c[nH]cc1C(=O)CCCCCC ZINC000002519465 567847428 /nfs/dbraw/zinc/84/74/28/567847428.db2.gz UDWGXBXCLHHIRY-UHFFFAOYSA-N 0 0 277.452 5.681 50 30 CKEARN C=C[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000002522792 566958493 /nfs/dbraw/zinc/95/84/93/566958493.db2.gz IQDXAJNQKSIPGB-PRFTWSQHSA-N 0 0 290.491 6.123 50 30 in-vitro CKEARN CCCCc1ccc(C#Cc2ccc(CCCC)cc2)cc1 ZINC000002525461 567927233 /nfs/dbraw/zinc/92/72/33/567927233.db2.gz UUVMZCQRPVPWNI-UHFFFAOYSA-N 0 0 290.450 5.772 50 30 CKEARN CCCCCCCCCCCCCc1ccccc1 ZINC000002534757 329527361 /nfs/dbraw/zinc/52/73/61/329527361.db2.gz MCVUKOYZUCWLQQ-UHFFFAOYSA-N 0 0 260.465 6.540 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002545312 567848079 /nfs/dbraw/zinc/84/80/79/567848079.db2.gz ZGOWXOZNUNZPAV-UHFFFAOYSA-N 0 0 277.411 5.738 50 30 CKEARN Cc1ccc(/C=N/C2c3ccccc3-c3ccccc32)cc1 ZINC000002546489 567848238 /nfs/dbraw/zinc/84/82/38/567848238.db2.gz PUQJQIUQJMFIGW-HYARGMPZSA-N 0 0 283.374 5.184 50 30 CKEARN Cc1cc(/C=N/C2c3ccccc3-c3ccccc32)oc1C ZINC000002546493 169806672 /nfs/dbraw/zinc/80/66/72/169806672.db2.gz FKRWWDAARWWSFE-CIAFOILYSA-N 0 0 287.362 5.085 50 30 CKEARN CCCCCCCCCCCCc1cc(C)ccc1O ZINC000002556919 567848063 /nfs/dbraw/zinc/84/80/63/567848063.db2.gz OCDBOZHPSDAPFB-UHFFFAOYSA-N 0 0 276.464 6.164 50 30 CKEARN CCCCCCCCCCCCc1ccc(O)c(C)c1 ZINC000002556920 567848039 /nfs/dbraw/zinc/84/80/39/567848039.db2.gz RJLWSJUUDKAMPQ-UHFFFAOYSA-N 0 0 276.464 6.164 50 30 CKEARN CCCCCCCCCCOc1ccc(C(C)=O)cc1 ZINC000002559041 326797854 /nfs/dbraw/zinc/79/78/54/326797854.db2.gz UVDHIFJLWNPHLV-UHFFFAOYSA-N 0 0 276.420 5.409 50 30 CKEARN CCCCCCCCCCOc1ccc(C=O)cc1 ZINC000002566295 567848228 /nfs/dbraw/zinc/84/82/28/567848228.db2.gz WOSYBKJRUQJISL-UHFFFAOYSA-N 0 0 262.393 5.019 50 30 CKEARN CCCCCCCCCCCCc1ccc(N)cc1 ZINC000002567978 567848407 /nfs/dbraw/zinc/84/84/07/567848407.db2.gz KLPPPIIIEMUEGP-UHFFFAOYSA-N 0 0 261.453 5.732 50 30 CKEARN CCCCCCCCCC(=O)c1ccc(OC)c(OC)c1 ZINC000002572892 326797814 /nfs/dbraw/zinc/79/78/14/326797814.db2.gz RRCYPWJEDCIRNR-UHFFFAOYSA-N 0 0 292.419 5.027 50 30 CKEARN CCCCCCCCCCCCc1ccc(O)cc1 ZINC000002579166 520015069 /nfs/dbraw/zinc/01/50/69/520015069.db2.gz KJWMCPYEODZESQ-UHFFFAOYSA-N 0 0 262.437 5.856 50 30 in-vitro CKEARN CCCCCCOc1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000002584471 570218066 /nfs/dbraw/zinc/21/80/66/570218066.db2.gz JRNVBZKAQTXOMH-HMMYKYKNSA-N 0 0 297.398 5.102 50 30 CKEARN CCCCOc1ccc(/C=N/c2ccc(CCC)cc2)cc1 ZINC000002584504 520855885 /nfs/dbraw/zinc/85/58/85/520855885.db2.gz HOVWLRKKOQRZAJ-LTGZKZEYSA-N 0 0 295.426 5.569 50 30 CKEARN CCCCc1ccc(/N=C/c2ccc(C)cc2)cc1 ZINC000002584506 169814381 /nfs/dbraw/zinc/81/43/81/169814381.db2.gz KCHFMTRVJWKQAC-XMHGGMMESA-N 0 0 251.373 5.088 50 30 CKEARN CCCCCCCCC#CCCCCCCCC ZINC000002600024 169815299 /nfs/dbraw/zinc/81/52/99/169815299.db2.gz NKRBWIXXEQOWRY-UHFFFAOYSA-N 0 0 250.470 6.491 50 30 CKEARN CCCCCCCCCCc1ccc(Br)cc1 ZINC000002600061 520025764 /nfs/dbraw/zinc/02/57/64/520025764.db2.gz SWTGVSCSSDYINB-UHFFFAOYSA-N 0 0 297.280 6.132 50 30 CKEARN CCCCCCCCCc1ccc(Br)cc1 ZINC000002600062 169814995 /nfs/dbraw/zinc/81/49/95/169814995.db2.gz LVCWOFRWEVUMNY-UHFFFAOYSA-N 0 0 283.253 5.742 50 30 CKEARN CC(C)(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000002640576 169817134 /nfs/dbraw/zinc/81/71/34/169817134.db2.gz AANFUZOELSUEMW-SAPNQHFASA-N 0 0 290.406 5.197 50 30 CKEARN CCCCCCCCCC(=O)Nc1c(C)cc(C)cc1C ZINC000002736359 519977532 /nfs/dbraw/zinc/97/75/32/519977532.db2.gz ZQUFGQCGPYULOV-UHFFFAOYSA-N 0 0 289.463 5.691 50 30 CKEARN Cc1ccccc1/C=N/c1cc(C(F)(F)F)ccc1Cl ZINC000002744623 567152031 /nfs/dbraw/zinc/15/20/31/567152031.db2.gz AVJGYINHBXOJPQ-AWQFTUOYSA-N 0 0 297.707 5.418 50 30 CKEARN CCCCCCCCCC(=O)NC(C)(C)CC(C)(C)C ZINC000002772334 567153718 /nfs/dbraw/zinc/15/37/18/567153718.db2.gz ITZYGBDTIHMZCW-UHFFFAOYSA-N 0 0 283.500 5.458 50 30 CKEARN CCCCCCCCC(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000002772470 567849376 /nfs/dbraw/zinc/84/93/76/567849376.db2.gz XTANOFCRLHYZHQ-HZPDHXFCSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCC(=O)N[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000002772471 567849596 /nfs/dbraw/zinc/84/95/96/567849596.db2.gz XTANOFCRLHYZHQ-HOTGVXAUSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000002772472 567849447 /nfs/dbraw/zinc/84/94/47/567849447.db2.gz XTANOFCRLHYZHQ-JKSUJKDBSA-N 0 0 281.484 5.068 50 30 CKEARN C=CCCCCCCCCC(=O)Nc1ccccc1C ZINC000002810273 567152292 /nfs/dbraw/zinc/15/22/92/567152292.db2.gz PHILBNSAMHAATA-UHFFFAOYSA-N 0 0 273.420 5.240 50 30 CKEARN Cc1ccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1 ZINC000002924275 169844543 /nfs/dbraw/zinc/84/45/43/169844543.db2.gz KYKSRCVSGJRONH-HAVVHWLPSA-N 0 0 295.385 5.145 50 30 CKEARN CCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002937730 567850571 /nfs/dbraw/zinc/85/05/71/567850571.db2.gz UMBMWQSPMWOGHJ-UHFFFAOYSA-N 0 0 295.426 5.054 50 30 CKEARN CC(=CC(=O)c1ccc(C)cc1)Nc1cc(C)ccc1Cl ZINC000002993903 567850957 /nfs/dbraw/zinc/85/09/57/567850957.db2.gz UNQLCWRWGNDXCJ-SDNWHVSQSA-N 0 0 299.801 5.155 50 30 CKEARN C#Cc1cccc(NC(=O)CCCCCCCCCCC)c1 ZINC000003020405 518360979 /nfs/dbraw/zinc/36/09/79/518360979.db2.gz DILWWPXINHFUTC-UHFFFAOYSA-N 0 0 299.458 5.527 50 30 CKEARN CCCCCCCCc1ccc(-c2ccc(CC)cc2)nc1 ZINC000003065677 520049458 /nfs/dbraw/zinc/04/94/58/520049458.db2.gz IWVMFXJEBRPQQL-UHFFFAOYSA-N 0 0 295.470 6.214 50 30 CKEARN CCCCCCC1CCC(c2ccc(C#N)cn2)CC1 ZINC000003065689 169851608 /nfs/dbraw/zinc/85/16/08/169851608.db2.gz XWPWWCKZSIBKFD-UHFFFAOYSA-N 0 0 270.420 5.197 50 30 CKEARN C=CCCCCCCCCC(=O)Nc1cccc(Cl)c1 ZINC000003066206 518700531 /nfs/dbraw/zinc/70/05/31/518700531.db2.gz RGKUGEZIHWARND-UHFFFAOYSA-N 0 0 293.838 5.585 50 30 CKEARN C=CCCCCCCCCCOCC(=C)Br ZINC000003070154 566914075 /nfs/dbraw/zinc/91/40/75/566914075.db2.gz UZLBEFVWYNUXHY-UHFFFAOYSA-N 0 0 289.257 5.218 50 30 CKEARN CCCCCCCCCC(=O)Nc1cc(C)ccc1OC ZINC000003080973 519977705 /nfs/dbraw/zinc/97/77/05/519977705.db2.gz XQSXYCLIRXETGM-UHFFFAOYSA-N 0 0 291.435 5.083 50 30 CKEARN CCCCC[C@H]1CCC(c2ccc(OCC)cc2)=CC1=O ZINC000003084872 567851355 /nfs/dbraw/zinc/85/13/55/567851355.db2.gz OHOJEMMGHWNFJF-INIZCTEOSA-N 0 0 286.415 5.028 50 30 CKEARN CCCCC[C@@H]1CCC(c2ccc(OCC)cc2)=CC1=O ZINC000003084873 567851466 /nfs/dbraw/zinc/85/14/66/567851466.db2.gz OHOJEMMGHWNFJF-MRXNPFEDSA-N 0 0 286.415 5.028 50 30 CKEARN N#C[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000003086268 566915099 /nfs/dbraw/zinc/91/50/99/566915099.db2.gz LLJHVPXJEGSZFI-FQEVSTJZSA-N 0 0 283.374 5.126 50 30 CKEARN C[C@@](C#N)(c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000003086270 566914095 /nfs/dbraw/zinc/91/40/95/566914095.db2.gz PDGJCDXXSGMZMF-JOCHJYFZSA-N 0 0 297.401 5.300 50 30 CKEARN C[C@](C#N)(c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000003086271 169854292 /nfs/dbraw/zinc/85/42/92/169854292.db2.gz PDGJCDXXSGMZMF-QFIPXVFZSA-N 0 0 297.401 5.300 50 30 CKEARN Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12 ZINC000003086630 567851328 /nfs/dbraw/zinc/85/13/28/567851328.db2.gz XVKHOFNHVMJEND-UDWIEESQSA-N 0 0 293.435 6.084 50 30 CKEARN Cc1ccc(C)c(/N=C/C=N/c2cc(C)ccc2C)c1 ZINC000003091606 169854790 /nfs/dbraw/zinc/85/47/90/169854790.db2.gz SEFKBDUCJCLPSS-LQGKIZFRSA-N 0 0 264.372 5.025 50 30 CKEARN C=CCC1(Nc2cccc3ccccc32)CCCCC1 ZINC000003095009 570231623 /nfs/dbraw/zinc/23/16/23/570231623.db2.gz PSDMWICMKLGSLH-UHFFFAOYSA-N 0 0 265.400 5.531 50 30 CKEARN CC(C)(C)C#C[C@]12CCCCCCCCCC[C@H]1O2 ZINC000003106317 567882898 /nfs/dbraw/zinc/88/28/98/567882898.db2.gz WLIDUICVOHWQLD-SJLPKXTDSA-N 0 0 262.437 5.088 50 30 CKEARN CC(C)(C)C#C[C@@]12CCCCCCCCCC[C@H]1O2 ZINC000003106318 567855475 /nfs/dbraw/zinc/85/54/75/567855475.db2.gz WLIDUICVOHWQLD-AEFFLSMTSA-N 0 0 262.437 5.088 50 30 CKEARN CC(C)(C)C#C[C@]12CCCCCCCCCC[C@@H]1O2 ZINC000003106319 567869011 /nfs/dbraw/zinc/86/90/11/567869011.db2.gz WLIDUICVOHWQLD-FUHWJXTLSA-N 0 0 262.437 5.088 50 30 CKEARN CC(C)(C)C#C[C@@]12CCCCCCCCCC[C@@H]1O2 ZINC000003106320 567882946 /nfs/dbraw/zinc/88/29/46/567882946.db2.gz WLIDUICVOHWQLD-WMZOPIPTSA-N 0 0 262.437 5.088 50 30 CKEARN CCC1=C(c2cccc3ccccc32)C(=O)c2ccccc21 ZINC000003107028 567851689 /nfs/dbraw/zinc/85/16/89/567851689.db2.gz MFYFJJHUIGGZMZ-UHFFFAOYSA-N 0 0 284.358 5.357 50 30 CKEARN CCCCCC12CCC(c3ccc(C#N)cc3)(CC1)CC2 ZINC000003108524 567916198 /nfs/dbraw/zinc/91/61/98/567916198.db2.gz BIDQXOXSCXIYKA-UHFFFAOYSA-N 0 0 281.443 5.731 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(C#N)cn2)cc1 ZINC000003108586 169856764 /nfs/dbraw/zinc/85/67/64/169856764.db2.gz QDVZSGFHRCKPPQ-UHFFFAOYSA-N 0 0 278.399 5.133 50 30 CKEARN CC(C)c1cc2c(cc1C#N)C(C)(C)CCC2(C)C ZINC000003122387 567160328 /nfs/dbraw/zinc/16/03/28/567160328.db2.gz LZRBJBBSHSOTCA-UHFFFAOYSA-N 0 0 255.405 5.031 50 30 CKEARN CCCCCCCC(=O)Nc1cc(Cl)ccc1Cl ZINC000003124646 169858268 /nfs/dbraw/zinc/85/82/68/169858268.db2.gz FSFNYZWQMIBIKK-UHFFFAOYSA-N 0 0 288.218 5.292 50 30 CKEARN C=CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000003126365 567896764 /nfs/dbraw/zinc/89/67/64/567896764.db2.gz ATPXKEHQFOXAGR-UHFFFAOYSA-N 0 0 292.407 5.022 50 30 CKEARN CCCCCCCCCCCCOc1ccc(O)cc1 ZINC000003130442 520011654 /nfs/dbraw/zinc/01/16/54/520011654.db2.gz FHXJDKPJCDJBEM-UHFFFAOYSA-N 0 0 278.436 5.692 50 30 CKEARN CCCCc1ccc(/N=C/c2ccc(CC)cc2)cc1 ZINC000003136397 169859898 /nfs/dbraw/zinc/85/98/98/169859898.db2.gz CCVAGMKEDZKRLC-HMMYKYKNSA-N 0 0 265.400 5.342 50 30 CKEARN Cc1ccccc1/N=C/c1ccc(C#Cc2ccccc2)cc1 ZINC000003148755 567160729 /nfs/dbraw/zinc/16/07/29/567160729.db2.gz LZQUIHXFMPDTKS-HAVVHWLPSA-N 0 0 295.385 5.145 50 30 CKEARN C=CCC1(Nc2ccccc2)c2ccccc2-c2ccccc21 ZINC000003149875 567938427 /nfs/dbraw/zinc/93/84/27/567938427.db2.gz GHSYIKNAXQDIIZ-UHFFFAOYSA-N 0 0 297.401 5.599 50 30 CKEARN CCCCCCCCc1cc2ccccc2c2ccccc12 ZINC000003151733 169860873 /nfs/dbraw/zinc/86/08/73/169860873.db2.gz LALQRTIIRFOARP-UHFFFAOYSA-N 0 0 290.450 6.896 50 30 CKEARN CC(C)c1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000003152186 567851619 /nfs/dbraw/zinc/85/16/19/567851619.db2.gz VSDCTRNPXZPNLC-KGENOOAVSA-N 0 0 273.379 5.714 50 30 CKEARN CCCCCCCC(=O)Nc1ccc2ccccc2c1 ZINC000003155834 567851784 /nfs/dbraw/zinc/85/17/84/567851784.db2.gz RGNQBGVWAMCHNL-UHFFFAOYSA-N 0 0 269.388 5.139 50 30 CKEARN CCCCCCCCCCNC(=S)Nc1ccccc1 ZINC000003156937 520020491 /nfs/dbraw/zinc/02/04/91/520020491.db2.gz UVUCPCPTOJJVOL-UHFFFAOYSA-N 0 0 292.492 5.114 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccccc1C ZINC000003157288 519977337 /nfs/dbraw/zinc/97/73/37/519977337.db2.gz GDPKKRBMQLERTC-UHFFFAOYSA-N 0 0 261.409 5.074 50 30 CKEARN CCCCCCSC(=NC#N)SCCCCCC ZINC000003160412 567939893 /nfs/dbraw/zinc/93/98/93/567939893.db2.gz KFQBSFRYMIZVEQ-UHFFFAOYSA-N 0 0 286.510 5.450 50 30 CKEARN CCCCCCCCCCOC(=O)Nc1ccc(C)cc1 ZINC000003163834 520020472 /nfs/dbraw/zinc/02/04/72/520020472.db2.gz CQBWCDQGBAFSRO-UHFFFAOYSA-N 0 0 291.435 5.684 50 30 CKEARN CC(C)=CCCC(C)=C=CC(C)(C)/C=N/c1ccccc1 ZINC000003175748 519403325 /nfs/dbraw/zinc/40/33/25/519403325.db2.gz WFCICFADPDGSIQ-LTGZKZEYSA-N 0 0 281.443 6.263 50 30 CKEARN Fc1ccc(C(=Nc2ccccc2)c2ccc(F)cc2)cc1 ZINC000003184482 169866274 /nfs/dbraw/zinc/86/62/74/169866274.db2.gz XGZHZJLHOAZJNC-UHFFFAOYSA-N 0 0 293.316 5.134 50 30 CKEARN CCCCCCCC(=O)Nc1cccc(Cl)c1Cl ZINC000003190756 567162141 /nfs/dbraw/zinc/16/21/41/567162141.db2.gz STCHGNLCVFNHFZ-UHFFFAOYSA-N 0 0 288.218 5.292 50 30 CKEARN Clc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1 ZINC000003199913 566910181 /nfs/dbraw/zinc/91/01/81/566910181.db2.gz UTFSQGRGASWUIT-CAOOACKPSA-N 0 0 284.573 5.397 50 30 CKEARN CCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000003233829 567165935 /nfs/dbraw/zinc/16/59/35/567165935.db2.gz NBKVULRGDSYCGP-UHFFFAOYSA-N 0 0 298.426 5.590 50 30 CKEARN Cc1cccc(NC(=S)Nc2cccc3ccccc32)c1 ZINC000003296806 566850921 /nfs/dbraw/zinc/85/09/21/566850921.db2.gz OACYRDDHQHRQLQ-UHFFFAOYSA-N 0 0 292.407 5.178 50 30 CKEARN C=CCNc1nc(-c2ccc(-c3ccccc3)cc2)cs1 ZINC000003326500 567890568 /nfs/dbraw/zinc/89/05/68/567890568.db2.gz HLKDGFYLKAKXMD-UHFFFAOYSA-N 0 0 292.407 5.075 50 30 CKEARN Clc1nc2ccccc2cc1/C=N/CCC1=CCCCC1 ZINC000003445860 567945726 /nfs/dbraw/zinc/94/57/26/567945726.db2.gz IMASAUOSKJPGLG-DEDYPNTBSA-N 0 0 298.817 5.198 50 30 CKEARN Clc1nc2ccccc2cc1/C=N/C1CCCCCC1 ZINC000003445864 169888612 /nfs/dbraw/zinc/88/86/12/169888612.db2.gz UWSMLSMWSQUFEH-XDHOZWIPSA-N 0 0 286.806 5.030 50 30 CKEARN CCCCCCCc1ccc(-c2nc(CCC)no2)cc1 ZINC000003584743 567177600 /nfs/dbraw/zinc/17/76/00/567177600.db2.gz YEHOIMTUKBSDLB-UHFFFAOYSA-N 0 0 286.419 5.202 50 30 CKEARN C=C[C@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C ZINC000003589095 169899757 /nfs/dbraw/zinc/89/97/57/169899757.db2.gz LFYJSSARVMHQJB-SZEUEKNRSA-N 0 0 256.389 5.344 50 30 biogenic,in-vitro CKEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@@H]3C[C@H](C#N)CC[C@]3(C)[C@@H]1CC2 ZINC000003843615 567853570 /nfs/dbraw/zinc/85/35/70/567853570.db2.gz KLNWLDZOCLFNHL-MCBVBLDDSA-N 0 0 285.475 5.559 50 30 CKEARN CCCCC#CCCCCCCCCCOCCCC ZINC000003851353 567929593 /nfs/dbraw/zinc/92/95/93/567929593.db2.gz 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0 278.395 5.161 50 30 CKEARN Cc1ccc([C@H](C)CCC(=O)/C=C/c2ccccc2)cc1 ZINC000005546295 567859504 /nfs/dbraw/zinc/85/95/04/567859504.db2.gz CEMDYGVWFNPYCB-GSPCDJLXSA-N 0 0 278.395 5.161 50 30 CKEARN CCCCOc1ccc(C(C)=NNc2ccc(C)cc2)cc1 ZINC000005590971 528656299 /nfs/dbraw/zinc/65/62/99/528656299.db2.gz GVEAXLCXHZAFFK-CAPFRKAQSA-N 0 0 296.414 5.010 50 30 CKEARN C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C ZINC000005644989 170123794 /nfs/dbraw/zinc/12/37/94/170123794.db2.gz JTWQQJDENGGSBJ-LCLWPZTBSA-N 0 0 290.491 5.502 50 30 in-vitro,metabolite CKEARN Cc1ccsc1/C=C/C(=O)c1ccc2ccccc2c1 ZINC000005712288 170132300 /nfs/dbraw/zinc/13/23/00/170132300.db2.gz UKAFATNJNHMGKU-CMDGGOBGSA-N 0 0 278.376 5.106 50 30 CKEARN FC(F)Oc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000005739882 567859690 /nfs/dbraw/zinc/85/96/90/567859690.db2.gz CMFJURBXKJVMAY-CIAFOILYSA-N 0 0 297.304 5.192 50 30 CKEARN C(#Cc1ccc2sc3ccccc3c2c1)c1ccccc1 ZINC000005772556 170139386 /nfs/dbraw/zinc/13/93/86/170139386.db2.gz OIWCNQHCVQQSEV-UHFFFAOYSA-N 0 0 284.383 5.454 50 30 CKEARN CCCC1CCC(N=Nc2nc3ccccc3s2)CC1 ZINC000005785958 170140437 /nfs/dbraw/zinc/14/04/37/170140437.db2.gz USIXFERPYLWPEA-UHFFFAOYSA-N 0 0 287.432 5.055 50 30 CKEARN CC(=N\c1ccc(C)cc1)/C(C)=N/c1ccc(C)cc1 ZINC000005797278 170141182 /nfs/dbraw/zinc/14/11/82/170141182.db2.gz FHELVLYESJUGRR-MXWIWYRXSA-N 0 0 264.372 5.188 50 30 CKEARN O=C(/C=C/c1ccccc1F)c1ccc(Cl)c(Cl)c1 ZINC000005810728 170141977 /nfs/dbraw/zinc/14/19/77/170141977.db2.gz YXJNGRWNHKAJGL-SOFGYWHQSA-N 0 0 295.140 5.029 50 30 CKEARN CC(C)c1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1 ZINC000006201338 170182112 /nfs/dbraw/zinc/18/21/12/170182112.db2.gz QHTVLWRQHVHJAE-FMIVXFBMSA-N 0 0 290.362 5.452 50 30 CKEARN N#CC/C=C1/c2ccccc2C=Cc2ccc(Cl)cc21 ZINC000006244345 570349872 /nfs/dbraw/zinc/34/98/72/570349872.db2.gz QKYNJDQNBWCSOR-FMQZQXMHSA-N 0 0 277.754 5.169 50 30 CKEARN O=C(/C=C/c1ccc2ccccc2c1)c1cc2ccccc2o1 ZINC000006341576 170194131 /nfs/dbraw/zinc/19/41/31/170194131.db2.gz RXFQCMDEUNJOFE-ZRDIBKRKSA-N 0 0 298.341 5.482 50 30 CKEARN CSc1ccccc1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000006520258 170209018 /nfs/dbraw/zinc/20/90/18/170209018.db2.gz AFDWAAMXRNHCCV-RQZCQDPDSA-N 0 0 296.222 5.466 50 30 CKEARN Cc1ccccc1C(=O)/C=C/c1cccc(Cl)c1Cl ZINC000006626561 170219975 /nfs/dbraw/zinc/21/99/75/170219975.db2.gz GTILOHUMNJUOSO-MDZDMXLPSA-N 0 0 291.177 5.198 50 30 CKEARN FC(F)(F)c1ccccc1N=NC1CCCCCCC1 ZINC000006673947 170224937 /nfs/dbraw/zinc/22/49/37/170224937.db2.gz JQXICHRJZKZEKY-UHFFFAOYSA-N 0 0 284.325 5.218 50 30 CKEARN C=CCCCCCCCCc1nc(SCCCC)n[nH]1 ZINC000006783246 170242794 /nfs/dbraw/zinc/24/27/94/170242794.db2.gz JMJGWXLSUCLTHL-UHFFFAOYSA-N 0 0 295.496 5.156 50 30 CKEARN Cc1ccsc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000006790049 170244207 /nfs/dbraw/zinc/24/42/07/170244207.db2.gz FBPYVSWAQDCOTH-SNAWJCMRSA-N 0 0 297.206 5.259 50 30 CKEARN Cc1ccsc1/C=C/C(=O)c1ccc(Cl)cc1Cl ZINC000006790051 170243861 /nfs/dbraw/zinc/24/38/61/170243861.db2.gz CDSWFXQFTJEJHA-SNAWJCMRSA-N 0 0 297.206 5.259 50 30 CKEARN Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccccc1Cl)CC2 ZINC000006790746 170244562 /nfs/dbraw/zinc/24/45/62/170244562.db2.gz KPUVSXZSMVJKCK-RVDMUPIBSA-N 0 0 296.797 5.169 50 30 CKEARN O=C(/C=C/c1c(F)cccc1Cl)c1ccc(Cl)cc1 ZINC000006862815 170250649 /nfs/dbraw/zinc/25/06/49/170250649.db2.gz GSXALLLVZAXTNH-CMDGGOBGSA-N 0 0 295.140 5.029 50 30 CKEARN Cc1cc(C)c(/C=C/C(=O)c2cc3ccccc3o2)c(C)c1 ZINC000006902603 170254004 /nfs/dbraw/zinc/25/40/04/170254004.db2.gz PRLZBARADQQPFH-CMDGGOBGSA-N 0 0 290.362 5.254 50 30 CKEARN Cc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)c(C)s1 ZINC000006922042 170255478 /nfs/dbraw/zinc/25/54/78/170255478.db2.gz PWIGFYPDKLKXSP-MDZDMXLPSA-N 0 0 284.424 5.384 50 30 CKEARN Cc1cc(/C=C/C(=O)c2ccc3ccccc3c2)c(C)s1 ZINC000006922043 170255486 /nfs/dbraw/zinc/25/54/86/170255486.db2.gz ZAYCOBWKTIXFST-MDZDMXLPSA-N 0 0 292.403 5.414 50 30 CKEARN C(#Cc1cc2ccccc2s1)c1cc2ccccc2s1 ZINC000007078316 170266896 /nfs/dbraw/zinc/26/68/96/170266896.db2.gz CPWSELDOGVZFGJ-UHFFFAOYSA-N 0 0 290.412 5.516 50 30 CKEARN O=C(/C=C/c1cccnc1)c1ccc(C2CCCCC2)cc1 ZINC000007586939 170292001 /nfs/dbraw/zinc/29/20/01/170292001.db2.gz YVWSJQBXLWYOIW-MDWZMJQESA-N 0 0 291.394 5.025 50 30 CKEARN O=C(/C=C/c1ccc2ccccc2c1)c1ccc(F)cc1F ZINC000007712590 170298662 /nfs/dbraw/zinc/29/86/62/170298662.db2.gz PYVHXQRLQNSJGC-UXBLZVDNSA-N 0 0 294.300 5.014 50 30 CKEARN Cc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000007714916 170298846 /nfs/dbraw/zinc/29/88/46/170298846.db2.gz QEQXLVIUFTULTK-XNTDXEJSSA-N 0 0 298.385 5.558 50 30 CKEARN CCCCCCCC/C=C\CCCCCCCC(N)=O ZINC000008036015 170315748 /nfs/dbraw/zinc/31/57/48/170315748.db2.gz FATBGEAMYMYZAF-KTKRTIGZSA-N 0 0 281.484 5.509 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCCCC(=O)NC(C)C ZINC000008036050 170315623 /nfs/dbraw/zinc/31/56/23/170315623.db2.gz TZYVUGCYYQOTQR-UHFFFAOYSA-N 0 0 297.527 5.992 50 30 in-vitro CKEARN CCCCCCCCCCCCCC(=O)OC(C)C ZINC000008214588 170324938 /nfs/dbraw/zinc/32/49/38/170324938.db2.gz AXISYYRBXTVTFY-UHFFFAOYSA-N 0 0 270.457 5.639 50 30 endogenous,investigational CKEARN CCCCCCCCCCCCCCCC(=O)OC(C)C ZINC000008214589 170324798 /nfs/dbraw/zinc/32/47/98/170324798.db2.gz XUGNVMKQXJXZCD-UHFFFAOYSA-N 0 0 298.511 6.419 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCN1CCCCCC1=O ZINC000008214596 520007156 /nfs/dbraw/zinc/00/71/56/520007156.db2.gz AXTGDCSMTYGJND-UHFFFAOYSA-N 0 0 281.484 5.310 50 30 in-man CKEARN CCCCCCCC/C=C\CCCCCCCCO ZINC000008214634 170324686 /nfs/dbraw/zinc/32/46/86/170324686.db2.gz ALSTYHKOOCGGFT-KTKRTIGZSA-N 0 0 268.485 6.016 50 30 biogenic,in-man CKEARN CCCCCCCCCCCCCCCCCCO ZINC000008214679 170324634 /nfs/dbraw/zinc/32/46/34/170324634.db2.gz GLDOVTGHNKAZLK-UHFFFAOYSA-N 0 0 270.501 6.240 50 30 endogenous,in-man CKEARN CCCCCCCC/C=C/CCCCCCCC(=O)OC ZINC000008218511 170325190 /nfs/dbraw/zinc/32/51/90/170325190.db2.gz QYDYPVFESGNLHU-ZHACJKMWSA-N 0 0 296.495 6.197 50 30 biogenic,in-vitro CKEARN CCCCCCCSc1ccc(C(=O)CC)cc1 ZINC000008383165 170334233 /nfs/dbraw/zinc/33/42/33/170334233.db2.gz XEYILKQZILMODA-UHFFFAOYSA-N 0 0 264.434 5.342 50 30 CKEARN Cc1cc(C)cc(C#C/C=C\c2cccc3ccccc23)c1 ZINC000008383921 170334163 /nfs/dbraw/zinc/33/41/63/170334163.db2.gz PCTSDWSGTZHLRJ-WTKPLQERSA-N 0 0 282.386 5.522 50 30 CKEARN Cc1ccc2ccccc2c1/C=C\C#Cc1ccccc1 ZINC000008383924 170334070 /nfs/dbraw/zinc/33/40/70/170334070.db2.gz LRJNFWIYZJOMHD-QPEQYQDCSA-N 0 0 268.359 5.213 50 30 CKEARN Cc1cc(C)cc(C#C/C=C/c2ccc3ccccc3c2)c1 ZINC000008384070 170334078 /nfs/dbraw/zinc/33/40/78/170334078.db2.gz FHSVUPJNTGIGRL-XVNBXDOJSA-N 0 0 282.386 5.522 50 30 CKEARN CCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000008384089 520007550 /nfs/dbraw/zinc/00/75/50/520007550.db2.gz ZZKHCCCWEVWBPD-INIZCTEOSA-N 0 0 268.441 5.393 50 30 CKEARN C=C(c1ccccc1)C1c2ccccc2Cc2ccccc21 ZINC000008384654 170334068 /nfs/dbraw/zinc/33/40/68/170334068.db2.gz YMWUDHPMXJREFT-UHFFFAOYSA-N 0 0 282.386 5.436 50 30 CKEARN CCCCCCCN=Nc1nc(-c2ccccc2)cs1 ZINC000008385578 519946530 /nfs/dbraw/zinc/94/65/30/519946530.db2.gz YPWXIIOTCLOFTG-ATVHPVEESA-N 0 0 287.432 5.178 50 30 CKEARN CCCCCCCCCCCCCCCCCCC ZINC000008398603 170334900 /nfs/dbraw/zinc/33/49/00/170334900.db2.gz LQERIDTXQFOHKA-UHFFFAOYSA-N 0 0 268.529 7.658 50 30 endogenous,in-man CKEARN CCCCCCCC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C ZINC000008426960 170336133 /nfs/dbraw/zinc/33/61/33/170336133.db2.gz MRXKAJQXWDBTPD-SJORKVTESA-N 0 0 287.447 5.320 50 30 CKEARN CCCCCCCC[C@H]1C[C@@H]1C(=O)Nc1ccccc1C ZINC000008426961 170336046 /nfs/dbraw/zinc/33/60/46/170336046.db2.gz MRXKAJQXWDBTPD-IRXDYDNUSA-N 0 0 287.447 5.320 50 30 CKEARN CCCCCCCC[C@@H]1C[C@H]1C(=O)Nc1ccccc1C ZINC000008426962 170336302 /nfs/dbraw/zinc/33/63/02/170336302.db2.gz MRXKAJQXWDBTPD-IAGOWNOFSA-N 0 0 287.447 5.320 50 30 CKEARN CCCCCCCC[C@H]1C[C@H]1C(=O)Nc1ccccc1C ZINC000008426963 170336176 /nfs/dbraw/zinc/33/61/76/170336176.db2.gz MRXKAJQXWDBTPD-DLBZAZTESA-N 0 0 287.447 5.320 50 30 CKEARN CCCCCCCCCCCCCCCCCC(N)=O ZINC000008437471 574412864 /nfs/dbraw/zinc/41/28/64/574412864.db2.gz LYRFLYHAGKPMFH-UHFFFAOYSA-N 0 0 283.500 5.733 50 30 endogenous,in-man CKEARN CCCCCCCCc1ccc(-c2ccc(O)cc2)nc1 ZINC000008440037 170336418 /nfs/dbraw/zinc/33/64/18/170336418.db2.gz FQMSHHKLVWFXEE-UHFFFAOYSA-N 0 0 283.415 5.357 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1cc(C)ccn1 ZINC000008450724 519981170 /nfs/dbraw/zinc/98/11/70/519981170.db2.gz NHRFNKFLOXYNKX-UHFFFAOYSA-N 0 0 290.451 5.249 50 30 CKEARN CCCCCCCCCC(=O)Nc1cccc2cccnc21 ZINC000008453338 519978416 /nfs/dbraw/zinc/97/84/16/519978416.db2.gz SPQKAOQODRONMG-UHFFFAOYSA-N 0 0 298.430 5.314 50 30 CKEARN CCCCCCCCCc1noc(-c2ccc(C)cc2)n1 ZINC000008453708 170336557 /nfs/dbraw/zinc/33/65/57/170336557.db2.gz IKMQLIJJSPFFSH-UHFFFAOYSA-N 0 0 286.419 5.338 50 30 CKEARN CCCCCCCCCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000008454301 519978004 /nfs/dbraw/zinc/97/80/04/519978004.db2.gz ZAMBMASBQYCKLB-YESZJQIVSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C ZINC000008454302 519976941 /nfs/dbraw/zinc/97/69/41/519976941.db2.gz ZAMBMASBQYCKLB-ULQDDVLXSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000008454303 519977856 /nfs/dbraw/zinc/97/78/56/519977856.db2.gz ZAMBMASBQYCKLB-IXDOHACOSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000008454304 519978246 /nfs/dbraw/zinc/97/82/46/519978246.db2.gz ZAMBMASBQYCKLB-IKGGRYGDSA-N 0 0 281.484 5.068 50 30 CKEARN CCCCCCCCC(=O)N[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000008454319 519974022 /nfs/dbraw/zinc/97/40/22/519974022.db2.gz XTANOFCRLHYZHQ-CVEARBPZSA-N 0 0 281.484 5.068 50 30 CKEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C ZINC000008574641 170341222 /nfs/dbraw/zinc/34/12/22/170341222.db2.gz IJNBXHIQGXLIAE-ACCUITESSA-N 0 0 299.801 5.155 50 30 CKEARN CCCCn1c2ccccc2nc1NC(=O)C1CCCCC1 ZINC000008581140 170341873 /nfs/dbraw/zinc/34/18/73/170341873.db2.gz PMDXJRHNRGXQOK-UHFFFAOYSA-N 0 0 299.418 5.005 50 30 CKEARN Cc1cccc(NC(=S)N(c2ccccc2)C(C)C)c1C ZINC000008687949 170345823 /nfs/dbraw/zinc/34/58/23/170345823.db2.gz SYYIWZAHAGPYHK-UHFFFAOYSA-N 0 0 298.455 5.136 50 30 CKEARN O=C1c2cccc3cccc(c23)/C1=C\c1cccc(Cl)c1 ZINC000009638489 170383682 /nfs/dbraw/zinc/38/36/82/170383682.db2.gz CVBYIWNMKSIALY-GZTJUZNOSA-N 0 0 290.749 5.230 50 30 CKEARN C=C[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000012153097 566977479 /nfs/dbraw/zinc/97/74/79/566977479.db2.gz KEVYVLWNCKMXJX-AQNXPRMDSA-N 0 0 296.539 6.363 50 30 CKEARN C=C[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000012153098 570339331 /nfs/dbraw/zinc/33/93/31/570339331.db2.gz KEVYVLWNCKMXJX-ZCNNSNEGSA-N 0 0 296.539 6.363 50 30 CKEARN C=C[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000012153099 170471474 /nfs/dbraw/zinc/47/14/74/170471474.db2.gz KEVYVLWNCKMXJX-AABGKKOBSA-N 0 0 296.539 6.363 50 30 CKEARN C=C[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000012153100 170471129 /nfs/dbraw/zinc/47/11/29/170471129.db2.gz KEVYVLWNCKMXJX-UFYCRDLUSA-N 0 0 296.539 6.363 50 30 CKEARN CC(=NNc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000012343315 170477573 /nfs/dbraw/zinc/47/75/73/170477573.db2.gz ICWRSFPYBLRCKX-LTGZKZEYSA-N 0 0 286.378 5.190 50 30 CKEARN C/C(=N\OCc1ccccc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000012351001 170478024 /nfs/dbraw/zinc/47/80/24/170478024.db2.gz HAHCRHHAOGMQGR-QDRDOIMASA-N 0 0 299.801 5.036 50 30 CKEARN C/C(=N\OCc1ccccc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000012351010 567114319 /nfs/dbraw/zinc/11/43/19/567114319.db2.gz HAHCRHHAOGMQGR-WLWPOCPESA-N 0 0 299.801 5.036 50 30 CKEARN C/C(=N\OCc1ccccc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000012351017 567114347 /nfs/dbraw/zinc/11/43/47/567114347.db2.gz HAHCRHHAOGMQGR-XYLSPAALSA-N 0 0 299.801 5.036 50 30 CKEARN C/C(=N\OCc1ccccc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000012351024 170477719 /nfs/dbraw/zinc/47/77/19/170477719.db2.gz HAHCRHHAOGMQGR-POBWEVHBSA-N 0 0 299.801 5.036 50 30 CKEARN CCCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1 ZINC000012359424 570339773 /nfs/dbraw/zinc/33/97/73/570339773.db2.gz QRMMWBMCJKXXKV-UHFFFAOYSA-N 0 0 292.422 5.218 50 30 CKEARN CC(C)(C)/C(=N/Sc1ccccc1)c1ccccc1 ZINC000012364910 567862772 /nfs/dbraw/zinc/86/27/72/567862772.db2.gz DWELTNXWDABCLJ-FBMGVBCBSA-N 0 0 269.413 5.229 50 30 CKEARN CC(C)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000012368783 170480233 /nfs/dbraw/zinc/48/02/33/170480233.db2.gz ROZPBKIAQVTJRJ-AQTBWJFISA-N 0 0 276.379 5.023 50 30 CKEARN C/C(CCc1oc2ccc(C)cc2c1-c1ccc(C)o1)=N/O ZINC000012437135 567863522 /nfs/dbraw/zinc/86/35/22/567863522.db2.gz HFLLIKTTYLBGTQ-UNOMPAQXSA-N 0 0 297.354 5.092 50 30 CKEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000012447533 567863699 /nfs/dbraw/zinc/86/36/99/567863699.db2.gz NWGJYNXIZXDHRB-VQHVLOKHSA-N 0 0 291.177 5.198 50 30 biogenic,in-vitro CKEARN C=C(CCC=C(C)C)[C@@H]1CC[C@@H](C)O[C@@H]1c1ccccc1 ZINC000012654677 570395631 /nfs/dbraw/zinc/39/56/31/570395631.db2.gz USDNJLFMSOKPKT-YZGWKJHDSA-N 0 0 284.443 5.845 50 30 CKEARN C=C(CCC=C(C)C)[C@@H]1CC[C@H](C)O[C@@H]1c1ccccc1 ZINC000012654681 570395479 /nfs/dbraw/zinc/39/54/79/570395479.db2.gz USDNJLFMSOKPKT-YSIASYRMSA-N 0 0 284.443 5.845 50 30 CKEARN C#C[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000012655304 570339790 /nfs/dbraw/zinc/33/97/90/570339790.db2.gz MULUCORRSAVKOA-ZCNNSNEGSA-N 0 0 294.523 5.810 50 30 CKEARN C#C[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000012655308 570339604 /nfs/dbraw/zinc/33/96/04/570339604.db2.gz MULUCORRSAVKOA-AABGKKOBSA-N 0 0 294.523 5.810 50 30 CKEARN C#C[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000012655312 170503186 /nfs/dbraw/zinc/50/31/86/170503186.db2.gz MULUCORRSAVKOA-UFYCRDLUSA-N 0 0 294.523 5.810 50 30 CKEARN N#Cc1ccc(OCc2sc3ccccc3c2Cl)cc1 ZINC000012695350 566862176 /nfs/dbraw/zinc/86/21/76/566862176.db2.gz ZRXPGVXYMFFCQU-UHFFFAOYSA-N 0 0 299.782 5.005 50 30 CKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\O ZINC000012880342 567864409 /nfs/dbraw/zinc/86/44/09/567864409.db2.gz XPZHAZFQUFNMAU-JYOSKFQKSA-N 0 0 289.463 5.249 50 30 CKEARN Cc1[nH]c2ccccc2c1C(=O)/C=C\c1ccccc1Cl ZINC000013115418 170533111 /nfs/dbraw/zinc/53/31/11/170533111.db2.gz FSVCENMCHWGXLL-KHPPLWFESA-N 0 0 295.769 5.026 50 30 CKEARN Oc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1 ZINC000013118203 567864720 /nfs/dbraw/zinc/86/47/20/567864720.db2.gz LJJDNVLRFSTAGH-RQZCQDPDSA-N 0 0 287.771 5.011 50 30 CKEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000013135387 567060658 /nfs/dbraw/zinc/06/06/58/567060658.db2.gz UPSMETLAEOAZHC-WEVVVXLNSA-N 0 0 291.177 5.198 50 30 CKEARN CCN1C=C/C(=C\C=N\c2ccccc2)c2cc(C)ccc21 ZINC000013286520 567865502 /nfs/dbraw/zinc/86/55/02/567865502.db2.gz LSAMIXIQNVGGLO-JLTZJLITSA-N 0 0 288.394 5.135 50 30 CKEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@@H]3C[C@H](C#N)CC[C@@]3(C)[C@@H]1CC2 ZINC000013399109 567866073 /nfs/dbraw/zinc/86/60/73/567866073.db2.gz KLNWLDZOCLFNHL-PDEMJFSWSA-N 0 0 285.475 5.559 50 30 CKEARN Cc1ccc([C@@H](C)CCC(=O)/C=C\c2ccccc2)cc1 ZINC000013404708 260070473 /nfs/dbraw/zinc/07/04/73/260070473.db2.gz CEMDYGVWFNPYCB-HKBKRHGFSA-N 0 0 278.395 5.161 50 30 CKEARN Cc1ccc([C@H](C)CCC(=O)/C=C\c2ccccc2)cc1 ZINC000013404712 260070915 /nfs/dbraw/zinc/07/09/15/260070915.db2.gz CEMDYGVWFNPYCB-JBXOJTMHSA-N 0 0 278.395 5.161 50 30 CKEARN Clc1ccc(/C(=N/c2ccccc2)c2ccccc2)cc1 ZINC000013464552 170552129 /nfs/dbraw/zinc/55/21/29/170552129.db2.gz QJZVGCIIYYWULP-XUTLUUPISA-N 0 0 291.781 5.509 50 30 CKEARN CC(C)c1ccc(NC(=S)NC2CCCCCC2)cc1 ZINC000013518976 170557738 /nfs/dbraw/zinc/55/77/38/170557738.db2.gz XUTJMJSXHRGYLW-UHFFFAOYSA-N 0 0 290.476 5.231 50 30 CKEARN CC(C)(C)c1ccccc1NC(=S)NC1CCCCC1 ZINC000013684938 170578327 /nfs/dbraw/zinc/57/83/27/170578327.db2.gz YGRYFCZQGYTLSY-UHFFFAOYSA-N 0 0 290.476 5.015 50 30 CKEARN Cc1ccc(NC(=S)Nc2cccc3ccccc32)cc1 ZINC000013788564 567021172 /nfs/dbraw/zinc/02/11/72/567021172.db2.gz NOVHOGCNESUKMU-UHFFFAOYSA-N 0 0 292.407 5.178 50 30 CKEARN C/C(C[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\O ZINC000013801702 170595411 /nfs/dbraw/zinc/59/54/11/170595411.db2.gz MFKZMGIKZYMPME-QCUKBLKESA-N 0 0 263.425 5.170 50 30 CKEARN CCCCCC1CCC(C2CCC(C#N)CC2)CC1 ZINC000013894837 570221802 /nfs/dbraw/zinc/22/18/02/570221802.db2.gz HWMHRQOJZXBQBL-UHFFFAOYSA-N 0 0 261.453 5.703 50 30 CKEARN CCC/C(=N\N=C(/CCC)c1ccccc1)c1ccccc1 ZINC000013940181 260076483 /nfs/dbraw/zinc/07/64/83/260076483.db2.gz STNJLWRYHDHVSK-FLFKKZLDSA-N 0 0 292.426 5.480 50 30 CKEARN CCCCCCCCSc1nc2ccccc2[nH]1 ZINC000014261757 570372136 /nfs/dbraw/zinc/37/21/36/570372136.db2.gz SAKANVUQFKREHB-UHFFFAOYSA-N 0 0 262.422 5.016 50 30 CKEARN C=C[C@](C)(O)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C ZINC000014655005 566897767 /nfs/dbraw/zinc/89/77/67/566897767.db2.gz IQDXAJNQKSIPGB-ZRIKDMQPSA-N 0 0 290.491 6.123 50 30 endogenous,in-man CKEARN CCCCCCCC/C=C/CCCCCCCC(N)=O ZINC000014880924 567869706 /nfs/dbraw/zinc/86/97/06/567869706.db2.gz FATBGEAMYMYZAF-MDZDMXLPSA-N 0 0 281.484 5.509 50 30 in-vivo CKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]21CO1 ZINC000014904180 567942654 /nfs/dbraw/zinc/94/26/54/567942654.db2.gz ANNNCUHEIXOQTD-BCPGGHEJSA-N 0 0 288.475 5.188 50 30 CKEARN CC(=NNc1cccc2ccccc21)c1ccc(Cl)cc1 ZINC000014922820 170648679 /nfs/dbraw/zinc/64/86/79/170648679.db2.gz SAJTWOOZZGKHLJ-DEDYPNTBSA-N 0 0 294.785 5.329 50 30 CKEARN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1 ZINC000015167729 567870441 /nfs/dbraw/zinc/87/04/41/567870441.db2.gz MXTCKNHXBBXULO-ZJDHVTHPSA-N 0 0 298.426 5.271 50 30 CKEARN C(=N/c1ccc2ccccc2c1)\c1cccn1-c1ccccc1 ZINC000015229393 567870684 /nfs/dbraw/zinc/87/06/84/567870684.db2.gz XKQBRPNNYZWIAX-CJLVFECKSA-N 0 0 296.373 5.381 50 30 CKEARN CC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C ZINC000015230310 170659783 /nfs/dbraw/zinc/65/97/83/170659783.db2.gz XFRDTZDCMXJTNJ-KSTNYAOJSA-N 0 0 292.426 5.805 50 30 CKEARN CCCCCCCCCCCCCCCCCCCC ZINC000015638542 567871106 /nfs/dbraw/zinc/87/11/06/567871106.db2.gz CBFCDTFDPHXCNY-UHFFFAOYSA-N 0 0 282.556 8.048 50 30 biogenic,in-man CKEARN C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000015657750 566962149 /nfs/dbraw/zinc/96/21/49/566962149.db2.gz CECREIRZLPLYDM-QGZVKYPTSA-N 0 0 290.491 5.502 50 30 in-vitro CKEARN O=C(C=C(Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000015768706 567871444 /nfs/dbraw/zinc/87/14/44/567871444.db2.gz HMISYHGFKCQJIH-SILNSSARSA-N 0 0 299.373 5.023 50 30 CKEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(C)c(C)c1 ZINC000016312052 567872547 /nfs/dbraw/zinc/87/25/47/567872547.db2.gz ZSQFNRNMHJSFIX-SDNWHVSQSA-N 0 0 299.801 5.155 50 30 CKEARN CC(C)(C)C(=O)C=CNc1ccccc1Oc1ccccc1 ZINC000016322685 567872719 /nfs/dbraw/zinc/87/27/19/567872719.db2.gz IFNKLZGQGVZARU-BUHFOSPRSA-N 0 0 295.382 5.020 50 30 CKEARN C(=N/c1ccccc1/N=C/c1ccccc1)\c1ccccc1 ZINC000016451007 260099108 /nfs/dbraw/zinc/09/91/08/260099108.db2.gz BDGKAZBPCFIFBR-YHARCJFQSA-N 0 0 284.362 5.188 50 30 CKEARN Cc1cc(C)c(C(=O)/C=C/c2ccc(Cl)cc2)c(C)c1 ZINC000017014212 567033202 /nfs/dbraw/zinc/03/32/02/567033202.db2.gz HFATULWAYTVGCW-RMKNXTFCSA-N 0 0 284.786 5.161 50 30 CKEARN Cc1ccc(C(=O)/C=C\c2cccc3ccccc23)cc1 ZINC000017023016 567874429 /nfs/dbraw/zinc/87/44/29/567874429.db2.gz FWCCLQQDGFXYFH-YPKPFQOOSA-N 0 0 272.347 5.044 50 30 CKEARN Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1C ZINC000017023821 566914479 /nfs/dbraw/zinc/91/44/79/566914479.db2.gz WEAMMAAGFOYZJA-GIJQJNRQSA-N 0 0 278.182 5.361 50 30 CKEARN C(\Nc1ccc2ccccc2c1)=[NH+]/c1ccc2ccccc2c1 ZINC000017120151 567874918 /nfs/dbraw/zinc/87/49/18/567874918.db2.gz MITZONZIVMJISG-UHFFFAOYSA-N 0 0 296.373 5.765 50 30 CKEARN C(=N\c1cccc2ccccc21)\c1c[nH]c2ccccc12 ZINC000017201147 567034908 /nfs/dbraw/zinc/03/49/08/567034908.db2.gz IAGWEJBHUIBHJR-BKUYFWCQSA-N 0 0 270.335 5.072 50 30 CKEARN O=C(/C=C\c1ccc(-c2ccccc2)cc1)c1ccccc1 ZINC000017212262 567875376 /nfs/dbraw/zinc/87/53/76/567875376.db2.gz WUPSFOFYQONBKI-SSZFMOIBSA-N 0 0 284.358 5.250 50 30 CKEARN O=C1/C(=C/c2ccccc2)CCCC/C1=C\c1ccccc1 ZINC000017216659 170730384 /nfs/dbraw/zinc/73/03/84/170730384.db2.gz CDWCNIVDIALVDN-MXWIWYRXSA-N 0 0 288.390 5.297 50 30 CKEARN O=C(/C=C\c1c(F)cccc1Cl)c1ccc(Cl)cc1 ZINC000017299785 567040624 /nfs/dbraw/zinc/04/06/24/567040624.db2.gz GSXALLLVZAXTNH-HJWRWDBZSA-N 0 0 295.140 5.029 50 30 CKEARN C(=N/c1ccccc1)\c1ccc(-c2ccccc2)cc1 ZINC000017721843 567876072 /nfs/dbraw/zinc/87/60/72/567876072.db2.gz CDRDKPKYMRVXSY-HMMYKYKNSA-N 0 0 257.336 5.104 50 30 CKEARN C(=N/c1ccc(/N=C/c2ccccc2)cc1)\c1ccccc1 ZINC000017784687 527475316 /nfs/dbraw/zinc/47/53/16/527475316.db2.gz JEPNTPUNAKFAOY-YHARCJFQSA-N 0 0 284.362 5.188 50 30 CKEARN CC(C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 ZINC000017970176 567876092 /nfs/dbraw/zinc/87/60/92/567876092.db2.gz NXPNIIVDSSUDBB-RCCKNPSSSA-N 0 0 292.426 5.161 50 30 CKEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccccc1 ZINC000017991428 567876091 /nfs/dbraw/zinc/87/60/91/567876091.db2.gz YCUPSYRIOCNWFW-HMMYKYKNSA-N 0 0 272.351 5.181 50 30 CKEARN Cc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1 ZINC000018031226 170740756 /nfs/dbraw/zinc/74/07/56/170740756.db2.gz HZDQYAKYHORQMG-RQZCQDPDSA-N 0 0 264.155 5.052 50 30 CKEARN CCCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1 ZINC000018082835 260110335 /nfs/dbraw/zinc/11/03/35/260110335.db2.gz AUVREZVTBBIYLI-HMMYKYKNSA-N 0 0 281.399 5.179 50 30 CKEARN O=C1/C(=C/c2cccs2)CCC/C1=C/c1cccs1 ZINC000018128038 170743215 /nfs/dbraw/zinc/74/32/15/170743215.db2.gz KHXBULXCCPIELT-PJABCKPXSA-N 0 0 286.421 5.030 50 30 in-man CKEARN COc1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000018141126 567876404 /nfs/dbraw/zinc/87/64/04/567876404.db2.gz AFAJHWLHSQIELD-HYARGMPZSA-N 0 0 299.373 5.017 50 30 CKEARN CCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000018170094 170744887 /nfs/dbraw/zinc/74/48/87/170744887.db2.gz CYBKDWOLADSLPR-HMMYKYKNSA-N 0 0 281.399 5.315 50 30 CKEARN CCCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000018179700 260111969 /nfs/dbraw/zinc/11/19/69/260111969.db2.gz GTYQEUBRZFFBBA-LTGZKZEYSA-N 0 0 295.426 5.705 50 30 CKEARN C=C[C@](C)(O)CC[C@@H]1CCC[C@H]2C(C)(C)CCC[C@@]12C ZINC000019878802 567087261 /nfs/dbraw/zinc/08/72/61/567087261.db2.gz VVUVZVUAPNPEDQ-CAMMJAKZSA-N 0 0 278.480 5.336 50 30 CKEARN C=C[C@](C)(O)CC[C@@H]1CCC[C@H]2C(C)(C)CCC[C@]12C ZINC000019878804 567087783 /nfs/dbraw/zinc/08/77/83/567087783.db2.gz VVUVZVUAPNPEDQ-PBWTXFEYSA-N 0 0 278.480 5.336 50 30 CKEARN C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000021989752 171346168 /nfs/dbraw/zinc/34/61/68/171346168.db2.gz QDYFCLVSLUZDHB-UHFFFAOYSA-N 0 0 269.347 5.138 50 30 CKEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C/C(=N/O)CC[C@@]3(C)[C@@H]1CC2 ZINC000025544778 567087774 /nfs/dbraw/zinc/08/77/74/567087774.db2.gz JUOKOKWZZXYKBQ-KNPKATKASA-N 0 0 289.463 5.249 50 30 CKEARN Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1 ZINC000025666737 566915416 /nfs/dbraw/zinc/91/54/16/566915416.db2.gz RFYXNLVUTQPPOO-MDZDMXLPSA-N 0 0 291.177 5.198 50 30 CKEARN O=C1c2cccc3cccc(c23)/C1=C\c1ccc(Cl)cc1 ZINC000028627823 567151272 /nfs/dbraw/zinc/15/12/72/567151272.db2.gz NHSHIKCBFLJUQH-GZTJUZNOSA-N 0 0 290.749 5.230 50 30 CKEARN C=C[C@](C)(O)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C ZINC000031333823 566933138 /nfs/dbraw/zinc/93/31/38/566933138.db2.gz IQDXAJNQKSIPGB-MDFPBUSTSA-N 0 0 290.491 6.123 50 30 CKEARN C=C[C@](C)(O)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C ZINC000031333829 566933954 /nfs/dbraw/zinc/93/39/54/566933954.db2.gz IQDXAJNQKSIPGB-TWOUZSEPSA-N 0 0 290.491 6.123 50 30 CKEARN O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cccs1 ZINC000031900414 567185144 /nfs/dbraw/zinc/18/51/44/567185144.db2.gz PUBVTYYUBAGESR-JLHYYAGUSA-N 0 0 290.387 5.311 50 30 CKEARN Cc1ccccc1C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000032167921 566866530 /nfs/dbraw/zinc/86/65/30/566866530.db2.gz YDRNHEDMTCYULX-CLFYSBASSA-N 0 0 291.177 5.198 50 30 CKEARN CCCCCCCCCCCCCCCCCCCCO ZINC000032840992 567886435 /nfs/dbraw/zinc/88/64/35/567886435.db2.gz BTFJIXJJCSYFAL-UHFFFAOYSA-N 0 0 298.555 7.020 50 30 endogenous,in-man CKEARN Cc1ccc(/C=C2/CCC/C(=C\c3cccs3)C2=O)cc1 ZINC000033246236 171775218 /nfs/dbraw/zinc/77/52/18/171775218.db2.gz VYAWHIAQNKFCAL-RFTYBOQRSA-N 0 0 294.419 5.277 50 30 CKEARN O=C(/C=C\c1ccc(-c2ccccc2Cl)o1)c1ccco1 ZINC000033247563 567902440 /nfs/dbraw/zinc/90/24/40/567902440.db2.gz HSQSDYZIMHIVGW-CLFYSBASSA-N 0 0 298.725 5.089 50 30 CKEARN CC(C)c1ccc(/C=C2/CCCc3ccccc3C2=O)cc1 ZINC000033286986 171778033 /nfs/dbraw/zinc/77/80/33/171778033.db2.gz ITXGYVCBNAJYFD-RGEXLXHISA-N 0 0 290.406 5.413 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(O)c(F)c2)nc1 ZINC000033353039 567907662 /nfs/dbraw/zinc/90/76/62/567907662.db2.gz XQQMUFHFCIZKEI-UHFFFAOYSA-N 0 0 287.378 5.106 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(OC)cc2)nc1 ZINC000033353045 570312025 /nfs/dbraw/zinc/31/20/25/570312025.db2.gz DUKKMMYQNBPJKS-UHFFFAOYSA-N 0 0 283.415 5.270 50 30 CKEARN O=C(/C=C\c1ccc(-c2ccc(Cl)cc2)o1)c1ccco1 ZINC000033369206 567907700 /nfs/dbraw/zinc/90/77/00/567907700.db2.gz SCZANYCJJCTDNX-CLFYSBASSA-N 0 0 298.725 5.089 50 30 CKEARN CC(C)(C)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000033377932 171788054 /nfs/dbraw/zinc/78/80/54/171788054.db2.gz AANFUZOELSUEMW-VKAVYKQESA-N 0 0 290.406 5.197 50 30 CKEARN Cc1ccc(/C=C2/CCC/C(=C/c3cccs3)C2=O)cc1 ZINC000033492669 570312550 /nfs/dbraw/zinc/31/25/50/570312550.db2.gz VYAWHIAQNKFCAL-MCOFMCJXSA-N 0 0 294.419 5.277 50 30 CKEARN Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccccc1Cl)CC2 ZINC000033502829 570312547 /nfs/dbraw/zinc/31/25/47/570312547.db2.gz KPUVSXZSMVJKCK-PTNGSMBKSA-N 0 0 296.797 5.169 50 30 CKEARN O=C(/C=C\c1c[nH]c2ccccc12)c1cccc2ccccc21 ZINC000033637932 171816343 /nfs/dbraw/zinc/81/63/43/171816343.db2.gz WFJBXBKHSXDGIH-SEYXRHQNSA-N 0 0 297.357 5.217 50 30 CKEARN CCCCS/C=C1/CC[C@@H]2C(C)(C)CCC[C@]2(C)C1=O ZINC000033696549 567949086 /nfs/dbraw/zinc/94/90/86/567949086.db2.gz JNWCCCRKOJKPKR-SRCLFLFNSA-N 0 0 294.504 5.599 50 30 CKEARN Cc1ccc(/C=C2/CC/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000033927897 570272721 /nfs/dbraw/zinc/27/27/21/570272721.db2.gz IXIITVGWLWCRQL-AXPXABNXSA-N 0 0 288.390 5.133 50 30 CKEARN [N-]=[N+]=Nc1ccc(C=CC(=O)c2ccc(N=[N+]=[N-])cc2)cc1 ZINC000034109771 567886878 /nfs/dbraw/zinc/88/68/78/567886878.db2.gz FSAONUPVUVBQHL-XCVCLJGOSA-N 0 0 290.286 5.466 50 30 CKEARN C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)O1 ZINC000034126010 519303958 /nfs/dbraw/zinc/30/39/58/519303958.db2.gz IGGWKHQYMAJOHK-LHDHZVESSA-N 0 0 290.491 5.743 50 30 biogenic CKEARN C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]2(C)O1 ZINC000034126011 519304029 /nfs/dbraw/zinc/30/40/29/519304029.db2.gz IGGWKHQYMAJOHK-UFHDJZAFSA-N 0 0 290.491 5.743 50 30 CKEARN CCCCCCCC/C=C/CCCCCCCCO ZINC000035241121 172077749 /nfs/dbraw/zinc/07/77/49/172077749.db2.gz ALSTYHKOOCGGFT-MDZDMXLPSA-N 0 0 268.485 6.016 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCCCCCC#N ZINC000038141446 174133732 /nfs/dbraw/zinc/13/37/32/174133732.db2.gz RHSBIGNQEIPSCT-UHFFFAOYSA-N 0 0 265.485 6.771 50 30 CKEARN CCCCCCCCCCCCCCC(=O)OC ZINC000038141470 174133467 /nfs/dbraw/zinc/13/34/67/174133467.db2.gz XIUXKAZJZFLLDQ-UHFFFAOYSA-N 0 0 256.430 5.251 50 30 biogenic,in-vitro CKEARN CCCCCCCC/C=C\CCCCCCCC(=O)OC ZINC000038141473 174133695 /nfs/dbraw/zinc/13/36/95/174133695.db2.gz QYDYPVFESGNLHU-KHPPLWFESA-N 0 0 296.495 6.197 50 30 biogenic,in-vitro CKEARN C=C(C)C(=O)OCCCCCCCCCCCC ZINC000038141474 174133764 /nfs/dbraw/zinc/13/37/64/174133764.db2.gz GMSCBRSQMRDRCD-UHFFFAOYSA-N 0 0 254.414 5.027 50 30 CKEARN CCCCCCCCCC[C@@H](CO)CCCCCCCC ZINC000038141554 174133429 /nfs/dbraw/zinc/13/34/29/174133429.db2.gz LEACJMVNYZDSKR-FQEVSTJZSA-N 0 0 298.555 6.876 50 30 in-man CKEARN C=C[C@@](C)(/C=C/c1ccc(O)c(O)c1)CCC=C(C)C ZINC000038956224 566970230 /nfs/dbraw/zinc/97/02/30/566970230.db2.gz ZHKCOGVKHHAUBK-NCUBBLFSSA-N 0 0 272.388 5.050 50 30 biogenic,in-vitro CKEARN C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000039204634 174165750 /nfs/dbraw/zinc/16/57/50/174165750.db2.gz KDNYVXLYMQKQHH-OCHVYMGISA-N 0 0 288.475 5.280 50 30 biogenic,in-vitro CKEARN Cc1ccc(/N=C/c2ccc(-c3ccccc3)cc2)cc1 ZINC000039372307 570234949 /nfs/dbraw/zinc/23/49/49/570234949.db2.gz QPUXSABDLNPBIE-RCCKNPSSSA-N 0 0 271.363 5.413 50 30 CKEARN Cc1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000040448133 174265547 /nfs/dbraw/zinc/26/55/47/174265547.db2.gz MBBWNTKBIFPDOA-VOTSOKGWSA-N 0 0 291.177 5.198 50 30 CKEARN O=C(/C=C/c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 ZINC000040448135 174265415 /nfs/dbraw/zinc/26/54/15/174265415.db2.gz JZSQCNVFKKVLMF-ZZXKWVIFSA-N 0 0 295.140 5.029 50 30 CKEARN C=CCCC(Sc1ccccc1)Sc1ccccc1 ZINC000043214768 566917142 /nfs/dbraw/zinc/91/71/42/566917142.db2.gz UFAQUWFNHCKWIQ-UHFFFAOYSA-N 0 0 286.465 5.863 50 30 CKEARN CCCCCCCCCCCCCCCCOC(C)=O ZINC000043381999 175031322 /nfs/dbraw/zinc/03/13/22/175031322.db2.gz LSTDYDRCKUBPDI-UHFFFAOYSA-N 0 0 284.484 6.031 50 30 CKEARN CCCCCCCCCCCc1nc2ccccc2[nH]1 ZINC000043422708 260188496 /nfs/dbraw/zinc/18/84/96/260188496.db2.gz GFKNPGTWLJFDKJ-UHFFFAOYSA-N 0 0 272.436 5.636 50 30 CKEARN CCCCCCCCCCCCCCCCCCCO ZINC000043504481 175059392 /nfs/dbraw/zinc/05/93/92/175059392.db2.gz XGFDHKJUZCCPKQ-UHFFFAOYSA-N 0 0 284.528 6.630 50 30 CKEARN CCCCCCCCCCCCCC(=O)OCC ZINC000043523728 574414814 /nfs/dbraw/zinc/41/48/14/574414814.db2.gz MMKRHZKQPFCLLS-UHFFFAOYSA-N 0 0 256.430 5.251 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCC(=O)OCCCC ZINC000043523929 175062157 /nfs/dbraw/zinc/06/21/57/175062157.db2.gz DHAZIUXMHRHVMP-UHFFFAOYSA-N 0 0 284.484 6.031 50 30 CKEARN CCCCCCCCCCCCCC(=O)OCC(C)C ZINC000043524012 175062062 /nfs/dbraw/zinc/06/20/62/175062062.db2.gz SKVCWXRLKHBEKW-UHFFFAOYSA-N 0 0 284.484 5.887 50 30 CKEARN CCCCCCCCCCCCCCCCCO ZINC000043649353 175085633 /nfs/dbraw/zinc/08/56/33/175085633.db2.gz GOQYKNQRPGWPLP-UHFFFAOYSA-N 0 0 256.474 5.850 50 30 biogenic,in-vitro CKEARN CCCCCCCC/C=C\CCCCCCCC(=O)NO ZINC000043649670 175085546 /nfs/dbraw/zinc/08/55/46/175085546.db2.gz LTXHELLMCCEDJG-KTKRTIGZSA-N 0 0 297.483 5.529 50 30 in-vitro CKEARN C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3C/C(=N/O)CC[C@]3(C)[C@@H]1CC2 ZINC000043759955 567087188 /nfs/dbraw/zinc/08/71/88/567087188.db2.gz JUOKOKWZZXYKBQ-RBIQXLRVSA-N 0 0 289.463 5.249 50 30 CKEARN C=C[C@@H](C#N)CC[C@H](/C=C/Sc1ccccc1)C(C)C ZINC000043763012 566917117 /nfs/dbraw/zinc/91/71/17/566917117.db2.gz WLOSAMQRIMSBLR-JGJWRRPTSA-N 0 0 285.456 5.671 50 30 CKEARN C=C[C@H](C#N)CC[C@H](/C=C/Sc1ccccc1)C(C)C ZINC000043763013 566916263 /nfs/dbraw/zinc/91/62/63/566916263.db2.gz WLOSAMQRIMSBLR-AONBVXOQSA-N 0 0 285.456 5.671 50 30 CKEARN C=CC[C@@H](CC/C=C/c1ccccc1)OCc1ccccc1 ZINC000043763478 566916306 /nfs/dbraw/zinc/91/63/06/566916306.db2.gz KQGWIFYNJHGMKJ-PBAKHKOTSA-N 0 0 292.422 5.642 50 30 CKEARN C=CC[C@H](CC/C=C/c1ccccc1)OCc1ccccc1 ZINC000043763479 566917640 /nfs/dbraw/zinc/91/76/40/566917640.db2.gz KQGWIFYNJHGMKJ-ZGQNHIEXSA-N 0 0 292.422 5.642 50 30 CKEARN C=CCCC[C@](C)(C(=O)c1ccccc1)c1ccccc1 ZINC000043763707 328754471 /nfs/dbraw/zinc/75/44/71/328754471.db2.gz PHXZESWZQUKEDY-FQEVSTJZSA-N 0 0 278.395 5.184 50 30 CKEARN CCCCCCCCCCCCCCCC(=O)OC ZINC000043871947 560085238 /nfs/dbraw/zinc/08/52/38/560085238.db2.gz FLIACVVOZYBSBS-UHFFFAOYSA-N 0 0 270.457 5.641 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCCCCCC(=O)NC ZINC000043938649 175126263 /nfs/dbraw/zinc/12/62/63/175126263.db2.gz STEVSDAHHBNTQD-UHFFFAOYSA-N 0 0 269.473 5.214 50 30 CKEARN CCCCCCCCCCCCCC(=O)NCCC ZINC000044032164 175138838 /nfs/dbraw/zinc/13/88/38/175138838.db2.gz OAZCLZBYTHKCLA-UHFFFAOYSA-N 0 0 269.473 5.214 50 30 CKEARN CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000044323797 256876228 /nfs/dbraw/zinc/87/62/28/256876228.db2.gz SZKXTFXJAMTZJN-UHFFFAOYSA-N 0 0 288.218 5.292 50 30 CKEARN C=CCc1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000044583756 175210667 /nfs/dbraw/zinc/21/06/67/175210667.db2.gz YJYHPUGNMYKYNU-UHFFFAOYSA-N 0 0 285.390 5.885 50 30 CKEARN CCCCc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 ZINC000044835772 175262363 /nfs/dbraw/zinc/26/23/63/175262363.db2.gz CDZGUQQPABFTAF-XDHOZWIPSA-N 0 0 287.790 5.139 50 30 CKEARN Cc1cc(C)c(NC=CC(=O)c2ccc(C)c(C)c2)c(C)c1 ZINC000044843839 567946028 /nfs/dbraw/zinc/94/60/28/567946028.db2.gz CPAKFACXXYGRHN-CMDGGOBGSA-N 0 0 293.410 5.037 50 30 CKEARN Cc1ccc(C(=O)C=CNc2ccc(C(C)C)cc2)cc1C ZINC000044843853 567946052 /nfs/dbraw/zinc/94/60/52/567946052.db2.gz WBLVZSVNEXMHPO-VAWYXSNFSA-N 0 0 293.410 5.235 50 30 CKEARN Cc1ccc(C(=O)C=CNc2cccc(Cl)c2C)cc1C ZINC000044844188 567946077 /nfs/dbraw/zinc/94/60/77/567946077.db2.gz JUYGIGVDCGFOGQ-MDZDMXLPSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)cc2C)cc1C ZINC000044844193 567945994 /nfs/dbraw/zinc/94/59/94/567945994.db2.gz HKGXXMITACKCNW-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)ccc2C)cc1C ZINC000044844197 567946083 /nfs/dbraw/zinc/94/60/83/567946083.db2.gz FJJBTBCBWVOBSH-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C(=O)C=CNc2c(C)cccc2Cl)cc1C ZINC000044844200 567946144 /nfs/dbraw/zinc/94/61/44/567946144.db2.gz HSPMJZVLDQRBIT-MDZDMXLPSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)c(Cl)c1 ZINC000044844219 567946047 /nfs/dbraw/zinc/94/60/47/567946047.db2.gz GNRFKNDKXXYHBQ-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C(=O)C=CNc2ccc(C)c(Cl)c2)cc1C ZINC000044844224 567946102 /nfs/dbraw/zinc/94/61/02/567946102.db2.gz GVDSGPYFAODWBZ-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)c(C)c2)cc1C ZINC000044844287 567946046 /nfs/dbraw/zinc/94/60/46/567946046.db2.gz BYKXJONRGAMMEG-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2c(C)cc(C)cc2C)c1 ZINC000044844328 567946044 /nfs/dbraw/zinc/94/60/44/567946044.db2.gz NLOCPRNHSVQWSO-CMDGGOBGSA-N 0 0 293.410 5.037 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C(C)C)cc2)c1 ZINC000044844343 567946020 /nfs/dbraw/zinc/94/60/20/567946020.db2.gz OVNNQUDXPNYZMR-VAWYXSNFSA-N 0 0 293.410 5.235 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2cccc(Cl)c2C)c1 ZINC000044844588 567946127 /nfs/dbraw/zinc/94/61/27/567946127.db2.gz CHFDBXHOTKPSEZ-MDZDMXLPSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(Cl)cc2C)c1 ZINC000044844593 567946097 /nfs/dbraw/zinc/94/60/97/567946097.db2.gz MWOKLTRSQMMWSJ-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2c(C)cccc2Cl)c1 ZINC000044844598 567946120 /nfs/dbraw/zinc/94/61/20/567946120.db2.gz RNWBYDZIDNUYHT-MDZDMXLPSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C)c(Cl)c2)c1 ZINC000044844613 570329468 /nfs/dbraw/zinc/32/94/68/570329468.db2.gz ACNIZZGATBSDCC-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(Cl)c(C)c2)c1 ZINC000044844663 567946153 /nfs/dbraw/zinc/94/61/53/567946153.db2.gz AIOFNVSMGSURSV-CMDGGOBGSA-N 0 0 299.801 5.074 50 30 CKEARN N#C[C@@H]1CCCCCc2ccc(cc2)CCCCCCC1=O ZINC000045027986 175293137 /nfs/dbraw/zinc/29/31/37/175293137.db2.gz BPFDTWJYMKUJID-IBGZPJMESA-N 0 0 297.442 5.005 50 30 CKEARN N#C[C@H]1CCCCCc2ccc(cc2)CCCCCCC1=O ZINC000045027987 175293351 /nfs/dbraw/zinc/29/33/51/175293351.db2.gz BPFDTWJYMKUJID-LJQANCHMSA-N 0 0 297.442 5.005 50 30 CKEARN N#CCCCCCCc1ccc(CCCCCCC#N)cc1 ZINC000045070987 175301485 /nfs/dbraw/zinc/30/14/85/175301485.db2.gz FPLRPFITPXSUSG-UHFFFAOYSA-N 0 0 296.458 5.720 50 30 CKEARN C=CCCCC[C@](C)(c1ccccc1)[C@H](O)c1ccccc1 ZINC000045074600 328754601 /nfs/dbraw/zinc/75/46/01/328754601.db2.gz IENVEHFQUNDERJ-NHCUHLMSSA-N 0 0 294.438 5.424 50 30 CKEARN C=CCCCC[C@@](C)(c1ccccc1)[C@H](O)c1ccccc1 ZINC000045074601 566917617 /nfs/dbraw/zinc/91/76/17/566917617.db2.gz IENVEHFQUNDERJ-RTWAWAEBSA-N 0 0 294.438 5.424 50 30 CKEARN C=CCCCC[C@](C)(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000045074602 328754599 /nfs/dbraw/zinc/75/45/99/328754599.db2.gz IENVEHFQUNDERJ-LEWJYISDSA-N 0 0 294.438 5.424 50 30 CKEARN C=CCCCC[C@@](C)(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000045074603 328754654 /nfs/dbraw/zinc/75/46/54/328754654.db2.gz IENVEHFQUNDERJ-SFTDATJTSA-N 0 0 294.438 5.424 50 30 CKEARN CC(C)CCN=C1Nc2ccccc2NC12CCCCCC2 ZINC000046153033 567834645 /nfs/dbraw/zinc/83/46/45/567834645.db2.gz WFWJIRSLOLOKTL-UHFFFAOYSA-N 0 0 299.462 5.062 50 30 CKEARN CC#CCCCCCCCC(=O)Nc1ccccc1Cl ZINC000048534343 567091224 /nfs/dbraw/zinc/09/12/24/567091224.db2.gz SQTONFUYTDFSBM-UHFFFAOYSA-N 0 0 291.822 5.033 50 30 CKEARN CC#CCCCCCCCC(=O)Nc1ccc(Cl)cc1 ZINC000048534349 567091093 /nfs/dbraw/zinc/09/10/93/567091093.db2.gz SUACACRNKQMDDA-UHFFFAOYSA-N 0 0 291.822 5.033 50 30 CKEARN CC1(C)C(C)(C)C1(Cl)C#CC12CC3CC(CC(C3)C1)C2 ZINC000049581152 567946709 /nfs/dbraw/zinc/94/67/09/567946709.db2.gz LRSILEKKKWAPNP-UHFFFAOYSA-N 0 0 290.878 5.250 50 30 CKEARN C=C(CCC(C)(C)C)c1ccc(C2C=CC=C2)cc1 ZINC000049952281 567946944 /nfs/dbraw/zinc/94/69/44/567946944.db2.gz WYOVYBBPPZKXLZ-UHFFFAOYSA-N 0 0 252.401 5.736 50 30 CKEARN CCCCCCCCCCn1c2ccccc2nc1CC ZINC000050861279 567930122 /nfs/dbraw/zinc/93/01/22/567930122.db2.gz HUSHPCPYFQCVJY-UHFFFAOYSA-N 0 0 286.463 5.739 50 30 CKEARN CCCCCCCCCn1c2ccccc2nc1CC ZINC000050861280 520031375 /nfs/dbraw/zinc/03/13/75/520031375.db2.gz QPSQXEMILNAOKE-UHFFFAOYSA-N 0 0 272.436 5.349 50 30 CKEARN CCCCCCCCCn1c2ccccc2nc1CCC ZINC000050861288 520031276 /nfs/dbraw/zinc/03/12/76/520031276.db2.gz XQTLDXSWGDJWHJ-UHFFFAOYSA-N 0 0 286.463 5.739 50 30 CKEARN CCCCCCCCn1c2ccccc2nc1CCC ZINC000050861290 520051242 /nfs/dbraw/zinc/05/12/42/520051242.db2.gz KBHMURIYTOPYIS-UHFFFAOYSA-N 0 0 272.436 5.349 50 30 CKEARN CCCCCCCn1c2ccccc2nc1-c1ccccc1 ZINC000050861317 520071527 /nfs/dbraw/zinc/07/15/27/520071527.db2.gz GTFCAQTZXMSWKR-UHFFFAOYSA-N 0 0 292.426 5.674 50 30 CKEARN CCCCCCCCCCc1nc2ccccc2[nH]1 ZINC000050861536 567893987 /nfs/dbraw/zinc/89/39/87/567893987.db2.gz MJEUKYAKMPDPLE-UHFFFAOYSA-N 0 0 258.409 5.246 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1C ZINC000051318616 567944221 /nfs/dbraw/zinc/94/42/21/567944221.db2.gz AUENVKLZMSDXBP-VAWYXSNFSA-N 0 0 293.410 5.235 50 30 CKEARN CCc1ccccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318619 567944140 /nfs/dbraw/zinc/94/41/40/567944140.db2.gz KUSJNGYVEOSHEK-BUHFOSPRSA-N 0 0 293.410 5.181 50 30 CKEARN CCc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000051318620 523961562 /nfs/dbraw/zinc/96/15/62/523961562.db2.gz GNTVMYIUWORLJA-BUHFOSPRSA-N 0 0 293.410 5.181 50 30 CKEARN Cc1cccc(NC=CC(=O)c2ccc(C(C)C)cc2)c1C ZINC000051318626 524529359 /nfs/dbraw/zinc/52/93/59/524529359.db2.gz GRIDCLLDEQUMMM-OUKQBFOZSA-N 0 0 293.410 5.235 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)c(C)c1 ZINC000051318627 567944134 /nfs/dbraw/zinc/94/41/34/567944134.db2.gz ACWMTHRRJQRBDD-VAWYXSNFSA-N 0 0 293.410 5.235 50 30 CKEARN Cc1ccc(C)c(NC=CC(=O)c2ccc(C(C)C)cc2)c1 ZINC000051318628 567944096 /nfs/dbraw/zinc/94/40/96/567944096.db2.gz ABGOMDNRQAHQPB-VAWYXSNFSA-N 0 0 293.410 5.235 50 30 CKEARN CC(C)c1ccc(C(=O)C=CNc2ccccc2Cl)cc1 ZINC000051318673 567944075 /nfs/dbraw/zinc/94/40/75/567944075.db2.gz YCCPKIZTDQEMGP-VAWYXSNFSA-N 0 0 299.801 5.272 50 30 CKEARN CC(C)c1ccc(C(=O)C=CNc2cccc(Cl)c2)cc1 ZINC000051318674 567943947 /nfs/dbraw/zinc/94/39/47/567943947.db2.gz RJMVGWQGOLEHJZ-ZHACJKMWSA-N 0 0 299.801 5.272 50 30 CKEARN CC(C)c1ccc(C(=O)C=CNc2ccc(Cl)cc2)cc1 ZINC000051318676 567944042 /nfs/dbraw/zinc/94/40/42/567944042.db2.gz AETDQSDAAYTJHI-VAWYXSNFSA-N 0 0 299.801 5.272 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)c(F)c1 ZINC000051318704 524914172 /nfs/dbraw/zinc/91/41/72/524914172.db2.gz WGNHIIUMZWWSIZ-ZHACJKMWSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1F ZINC000051318706 567944032 /nfs/dbraw/zinc/94/40/32/567944032.db2.gz JQJMGLVZGRTJNI-ZHACJKMWSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1cc(F)ccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318708 524983188 /nfs/dbraw/zinc/98/31/88/524983188.db2.gz CGGJITUXGQSHOX-ZHACJKMWSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1ccc(F)cc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318709 524855773 /nfs/dbraw/zinc/85/57/73/524855773.db2.gz MZMKXQDPJIMORS-ZHACJKMWSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1cc(NC=CC(=O)c2ccc(C(C)C)cc2)ccc1F ZINC000051318720 567944016 /nfs/dbraw/zinc/94/40/16/567944016.db2.gz GQIDMZUEHWAFGI-ZHACJKMWSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1c(F)cccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318749 567944028 /nfs/dbraw/zinc/94/40/28/567944028.db2.gz ZKADDGLVDHQKHY-VAWYXSNFSA-N 0 0 297.373 5.066 50 30 CKEARN Cc1ccc(C(=O)C=CNc2cccc(C(C)C)c2)cc1C ZINC000051318929 567944264 /nfs/dbraw/zinc/94/42/64/567944264.db2.gz DYOXSBAENMJDDF-ZHACJKMWSA-N 0 0 293.410 5.235 50 30 CKEARN C=CC1CCC(C2CCC(CCCCC)CC2)CC1 ZINC000055168479 570408690 /nfs/dbraw/zinc/40/86/90/570408690.db2.gz ALEUVXQGVOQDBD-UHFFFAOYSA-N 0 0 262.481 6.366 50 30 CKEARN N#Cc1ccc(CSCc2cccc3ccccc32)cc1 ZINC000058238563 570399399 /nfs/dbraw/zinc/39/93/99/570399399.db2.gz MYAUQPXVJPCAQX-UHFFFAOYSA-N 0 0 289.403 5.145 50 30 CKEARN CCCCCCCCCCOCCCCCCCCCC ZINC000059063799 567896186 /nfs/dbraw/zinc/89/61/86/567896186.db2.gz LTSWUFKUZPPYEG-UHFFFAOYSA-N 0 0 298.555 7.284 50 30 CKEARN CCCCCCCCc1ccc(Br)s1 ZINC000059159749 520048774 /nfs/dbraw/zinc/04/87/74/520048774.db2.gz USLMRHXOAXBGCS-UHFFFAOYSA-N 0 0 275.255 5.414 50 30 CKEARN C=C1CC/C=C(\C)CCC2=C(C)CC[C@@H](CC1)C2(C)C ZINC000059353042 567190455 /nfs/dbraw/zinc/19/04/55/567190455.db2.gz SNPPNYAGNBWZCL-XSZFBFBBSA-N 0 0 272.476 6.596 50 30 biogenic,in-vitro CKEARN C=CCn1c(=S)[nH]c(-c2ccccc2)c1-c1ccccc1 ZINC000059432167 519165123 /nfs/dbraw/zinc/16/51/23/519165123.db2.gz BQXMSTWWFLQUTF-UHFFFAOYSA-N 0 0 292.407 5.066 50 30 CKEARN CCCCCCCCCCCC(=O)Oc1ccccc1 ZINC000059442652 567896480 /nfs/dbraw/zinc/89/64/80/567896480.db2.gz ZPORCTAUIXXZAI-UHFFFAOYSA-N 0 0 276.420 5.513 50 30 CKEARN CCCCCCCCCCCCCCc1ccccc1 ZINC000059484351 567896196 /nfs/dbraw/zinc/89/61/96/567896196.db2.gz JZALLXAUNPOCEU-UHFFFAOYSA-N 0 0 274.492 6.930 50 30 CKEARN CCCCCCCCCCCCCCCCCC ZINC000059592152 567896784 /nfs/dbraw/zinc/89/67/84/567896784.db2.gz RZJRJXONCZWCBN-UHFFFAOYSA-N 0 0 254.502 7.268 50 30 endogenous,in-man CKEARN CCCCCCCCS(=O)(=O)CCCCCCCC ZINC000059636862 567896675 /nfs/dbraw/zinc/89/66/75/567896675.db2.gz TZPCGEVFZZYCIY-UHFFFAOYSA-N 0 0 290.513 5.122 50 30 CKEARN C=CCCCCCCCCCCCCCCCC ZINC000059696736 567063415 /nfs/dbraw/zinc/06/34/15/567063415.db2.gz CCCMONHAUSKTEQ-UHFFFAOYSA-N 0 0 252.486 7.044 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCCCCOC(C)=O ZINC000059725258 175633455 /nfs/dbraw/zinc/63/34/55/175633455.db2.gz IOUUIFSIQMVYKP-UHFFFAOYSA-N 0 0 256.430 5.251 50 30 CKEARN CCCCCCCCCCCCCCCOC(C)=O ZINC000059725283 567896584 /nfs/dbraw/zinc/89/65/84/567896584.db2.gz AAAIZLQILBFRTJ-UHFFFAOYSA-N 0 0 270.457 5.641 50 30 CKEARN CCCCCCCCCCCCCCCCCOC(C)=O ZINC000059725358 175633289 /nfs/dbraw/zinc/63/32/89/175633289.db2.gz BGBUNTANUVVMIQ-UHFFFAOYSA-N 0 0 298.511 6.421 50 30 CKEARN CCCCCCCCCCCCCCCCC=O ZINC000059856105 519990522 /nfs/dbraw/zinc/99/05/22/519990522.db2.gz PIYDVAYKYBWPPY-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCCCCNC(N)=O ZINC000059895070 566913973 /nfs/dbraw/zinc/91/39/73/566913973.db2.gz NKOHYPZTBAEGGO-UHFFFAOYSA-N 0 0 284.488 5.136 50 30 CKEARN C=COCCCCCCCCCCCCCCCC ZINC000060020521 519293755 /nfs/dbraw/zinc/29/37/55/519293755.db2.gz UKDKWYQGLUUPBF-UHFFFAOYSA-N 0 0 268.485 6.628 50 30 CKEARN CCCCCCCCCCCCSCCC#N ZINC000060053152 567218783 /nfs/dbraw/zinc/21/87/83/567218783.db2.gz HFYBEMAOWNXNDL-UHFFFAOYSA-N 0 0 255.471 5.554 50 30 CKEARN C=COC(=O)CCCCCCCCCCCCCCC ZINC000060112585 567896775 /nfs/dbraw/zinc/89/67/75/567896775.db2.gz UJRIYYLGNDXVTA-UHFFFAOYSA-N 0 0 282.468 6.154 50 30 CKEARN CCCCCCCCCCCCOc1ccccc1 ZINC000060187055 567896732 /nfs/dbraw/zinc/89/67/32/567896732.db2.gz CRBREIOFEDVXGE-UHFFFAOYSA-N 0 0 262.437 5.986 50 30 CKEARN CCCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000060213431 567896723 /nfs/dbraw/zinc/89/67/23/567896723.db2.gz ONHFWHCMZAJCFB-UHFFFAOYSA-N 0 0 257.462 5.262 50 30 CKEARN CCCCCCCC[C@H]1O[C@H]1CCCCCCCC ZINC000060239579 566913914 /nfs/dbraw/zinc/91/39/14/566913914.db2.gz WAEWJBWJSRGWFY-HDICACEKSA-N 0 0 268.485 6.255 50 30 CKEARN CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC ZINC000060239581 520048290 /nfs/dbraw/zinc/04/82/90/520048290.db2.gz WAEWJBWJSRGWFY-ROUUACIJSA-N 0 0 268.485 6.255 50 30 CKEARN CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC ZINC000060239583 566915160 /nfs/dbraw/zinc/91/51/60/566915160.db2.gz WAEWJBWJSRGWFY-QZTJIDSGSA-N 0 0 268.485 6.255 50 30 CKEARN CCCCCC/C=C\CCCCCCCCC(=O)OC ZINC000060292162 567896722 /nfs/dbraw/zinc/89/67/22/567896722.db2.gz JNSUZRHLHDQGPN-HJWRWDBZSA-N 0 0 282.468 5.807 50 30 CKEARN CCCCCCCCCCCCCCCCCCCCC ZINC000062233929 560078622 /nfs/dbraw/zinc/07/86/22/560078622.db2.gz FNAZRRHPUDJQCJ-UHFFFAOYSA-N 0 0 296.583 8.438 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCCCCCCCC(C)=O ZINC000062234010 570413257 /nfs/dbraw/zinc/41/32/57/570413257.db2.gz IEDKVDCIEARIIU-UHFFFAOYSA-N 0 0 282.512 6.837 50 30 in-vitro CKEARN CCCCCCCCCCCCCCCCC(=O)OC ZINC000062238196 567897569 /nfs/dbraw/zinc/89/75/69/567897569.db2.gz HUEBIMLTDXKIPR-UHFFFAOYSA-N 0 0 284.484 6.031 50 30 biogenic,in-vitro CKEARN CCCCCCCC/C=C\CCCCCC(=O)OC ZINC000064858731 519967792 /nfs/dbraw/zinc/96/77/92/519967792.db2.gz FXCDESKKWMGGON-KHPPLWFESA-N 0 0 268.441 5.417 50 30 in-vitro CKEARN CCCCCCCCCCCCCCCC(=O)OCC ZINC000064858950 574415360 /nfs/dbraw/zinc/41/53/60/574415360.db2.gz XIRNKXNNONJFQO-UHFFFAOYSA-N 0 0 284.484 6.031 50 30 endogenous,in-man CKEARN CCCCCC/C=C\CCCCCCCC(=O)OCC ZINC000064858954 570354979 /nfs/dbraw/zinc/35/49/79/570354979.db2.gz JELGPLUONQGOHF-KTKRTIGZSA-N 0 0 282.468 5.807 50 30 in-vitro CKEARN CCCCCCCCCCCCCCCCCC(=O)OC ZINC000067913216 567900913 /nfs/dbraw/zinc/90/09/13/567900913.db2.gz HPEUJPJOZXNMSJ-UHFFFAOYSA-N 0 0 298.511 6.421 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCC[C@@H]1C=CC(=O)O1 ZINC000068562463 570304139 /nfs/dbraw/zinc/30/41/39/570304139.db2.gz VXYITLXRBYCEBM-MRXNPFEDSA-N 0 0 266.425 5.169 50 30 CKEARN CCCCCCCCCCCCC[C@H]1C=CC(=O)O1 ZINC000068562464 520008471 /nfs/dbraw/zinc/00/84/71/520008471.db2.gz VXYITLXRBYCEBM-INIZCTEOSA-N 0 0 266.425 5.169 50 30 CKEARN CCCCCCCCCCCCCCCCC(=O)OCC ZINC000070454038 260267308 /nfs/dbraw/zinc/26/73/08/260267308.db2.gz KNXMUFRWYNVISA-UHFFFAOYSA-N 0 0 298.511 6.421 50 30 biogenic,in-vitro CKEARN CCCCCCCCCC(=O)CCCCCCCCC ZINC000070454152 260267378 /nfs/dbraw/zinc/26/73/78/260267378.db2.gz YUPOCHDBBHTUBJ-UHFFFAOYSA-N 0 0 282.512 6.837 50 30 biogenic,in-vitro CKEARN CCCCCCCCCCCCCCC(=O)OCC ZINC000070454448 260267298 /nfs/dbraw/zinc/26/72/98/260267298.db2.gz PTEYJUIKYIKULL-UHFFFAOYSA-N 0 0 270.457 5.641 50 30 biogenic,in-man CKEARN CCCCCCCCCCCCCCCC[C@@H]1CO1 ZINC000070457520 560046928 /nfs/dbraw/zinc/04/69/28/560046928.db2.gz QBJWYMFTMJFGOL-GOSISDBHSA-N 0 0 268.485 6.257 50 30 biogenic,in-vitro CKEARN CCCCCCc1ccc(C#Cc2ccc(CC)cc2)cc1 ZINC000071603032 176228651 /nfs/dbraw/zinc/22/86/51/176228651.db2.gz ZCEJWGXSGOFJTA-UHFFFAOYSA-N 0 0 290.450 5.772 50 30 CKEARN SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000071769255 570233979 /nfs/dbraw/zinc/23/39/79/570233979.db2.gz RYBPXNXMLJTRJB-UHFFFAOYSA-N 0 0 269.196 5.013 50 30 CKEARN Oc1ccc(O)c(CCCCCCCCCCCS)c1 ZINC000071773461 567902147 /nfs/dbraw/zinc/90/21/47/567902147.db2.gz DYYJRXGKNZGOIX-UHFFFAOYSA-N 0 0 296.476 5.081 50 30 CKEARN C=C1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@@H]4[C@@H]3CC[C@H]2C1 ZINC000071775038 566865156 /nfs/dbraw/zinc/86/51/56/566865156.db2.gz ILBLGWAWNQYOHW-GTYQWKCWSA-N 0 0 272.476 5.975 50 30 CKEARN C=C1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000071775040 566864764 /nfs/dbraw/zinc/86/47/64/566864764.db2.gz ILBLGWAWNQYOHW-OROIIQQLSA-N 0 0 272.476 5.975 50 30 CKEARN C=CCCC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000071782694 566866484 /nfs/dbraw/zinc/86/64/84/566866484.db2.gz LNGQXSMOGRIZPH-UHFFFAOYSA-N 0 0 298.429 5.987 50 30 CKEARN C#CCC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000071782909 184576783 /nfs/dbraw/zinc/57/67/83/184576783.db2.gz FEWJEJGYKOTMKT-UHFFFAOYSA-N 0 0 282.386 5.044 50 30 CKEARN C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@H](C)C[C@]21C ZINC000071786253 567948362 /nfs/dbraw/zinc/94/83/62/567948362.db2.gz BSZCOTHKXCOSDJ-CWIFOLKKSA-N 0 0 262.437 5.010 50 30 CKEARN C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@H](C)C[C@]21C ZINC000071786254 567948172 /nfs/dbraw/zinc/94/81/72/567948172.db2.gz BSZCOTHKXCOSDJ-ZNFSNMQZSA-N 0 0 262.437 5.010 50 30 CKEARN C#Cc1ccccc1-c1ccccc1/C=C\c1ccccc1 ZINC000071787040 566917542 /nfs/dbraw/zinc/91/75/42/566917542.db2.gz ZUHZKOUAAXMDRZ-MSUUIHNZSA-N 0 0 280.370 5.505 50 30 CKEARN C=C1CC2=C(CC1=C)C1c3ccccc3C2c2ccccc21 ZINC000071788868 566865112 /nfs/dbraw/zinc/86/51/12/566865112.db2.gz YNGNIIVPBAQTFI-UHFFFAOYSA-N 0 0 282.386 5.480 50 30 CKEARN C=C(Br)CCc1ccccc1-c1ccccc1 ZINC000071795150 176264515 /nfs/dbraw/zinc/26/45/15/176264515.db2.gz CZVARLCNCLANLR-UHFFFAOYSA-N 0 0 287.200 5.195 50 30 CKEARN C=C(Br)Cc1c(C)cc(C(C)(C)C)cc1C ZINC000071795197 176264414 /nfs/dbraw/zinc/26/44/14/176264414.db2.gz DBNCEKXZURELHD-UHFFFAOYSA-N 0 0 281.237 5.052 50 30 CKEARN C(#Cc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1 ZINC000072283909 176359390 /nfs/dbraw/zinc/35/93/90/176359390.db2.gz UIWXLKXVVDEMKD-ACCUITESSA-N 0 0 280.370 5.257 50 30 CKEARN N#C[C@@H]1CCCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000075259868 566938008 /nfs/dbraw/zinc/93/80/08/566938008.db2.gz QCMKCGHDPVJSHT-HNNXBMFYSA-N 0 0 278.399 5.159 50 30 CKEARN N#C[C@H]1CCCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000075259869 566938811 /nfs/dbraw/zinc/93/88/11/566938811.db2.gz QCMKCGHDPVJSHT-OAHLLOKOSA-N 0 0 278.399 5.159 50 30 CKEARN Cc1cc(C)cc(C#C/C=C/c2cccc3ccccc23)c1 ZINC000075260362 566937558 /nfs/dbraw/zinc/93/75/58/566937558.db2.gz PCTSDWSGTZHLRJ-RUDMXATFSA-N 0 0 282.386 5.522 50 30 CKEARN CCCCCCCCCCCCCCCC(C)=O ZINC000077293245 177250248 /nfs/dbraw/zinc/25/02/48/177250248.db2.gz TVTCXPXLRKTHAU-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 endogenous,in-man CKEARN CCCCCCc1ccc(C#Cc2ccc(C)cc2)cc1 ZINC000080052562 566871975 /nfs/dbraw/zinc/87/19/75/566871975.db2.gz XYAMCKXIFIIWHA-UHFFFAOYSA-N 0 0 276.423 5.518 50 30 CKEARN CCCCCCCCCCCCCCCCCC(=O)CC ZINC000080357455 177644385 /nfs/dbraw/zinc/64/43/85/177644385.db2.gz BWVLRRQCABCGBO-UHFFFAOYSA-N 0 0 296.539 7.227 50 30 CKEARN CCCCCCCCCCCCCC(=O)c1ccccc1 ZINC000082062661 567907004 /nfs/dbraw/zinc/90/70/04/567907004.db2.gz LXUIUVLDNRQBQJ-UHFFFAOYSA-N 0 0 288.475 6.570 50 30 CKEARN CCCCCCCCCCCCCCCCOCCO ZINC000085428491 179059773 /nfs/dbraw/zinc/05/97/73/179059773.db2.gz FSAMVJAGJWGWTQ-UHFFFAOYSA-N 0 0 286.500 5.477 50 30 CKEARN N#Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1Cl ZINC000085476835 179079733 /nfs/dbraw/zinc/07/97/33/179079733.db2.gz NJTWONBGMKFTSO-UHFFFAOYSA-N 0 0 282.557 5.185 50 30 CKEARN C=CCCCCCCCCCCCCCCCCC ZINC000085599377 179100408 /nfs/dbraw/zinc/10/04/08/179100408.db2.gz NHLUYCJZUXOUBX-UHFFFAOYSA-N 0 0 266.513 7.434 50 30 in-vitro CKEARN C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC1 ZINC000085602366 179100180 /nfs/dbraw/zinc/10/01/80/179100180.db2.gz ATQOOBSXQVRQPY-VDWQKOAOSA-N 0 0 288.475 5.112 50 30 CKEARN CCCCCCCCCCCC(=O)OCCCC ZINC000085659450 574416740 /nfs/dbraw/zinc/41/67/40/574416740.db2.gz NDKYEUQMPZIGFN-UHFFFAOYSA-N 0 0 256.430 5.251 50 30 endogenous,in-man CKEARN CCCCCCCCCCCC(=O)OCCC(C)C ZINC000085659453 574416732 /nfs/dbraw/zinc/41/67/32/574416732.db2.gz FVKRIDSRWFEQME-UHFFFAOYSA-N 0 0 270.457 5.497 50 30 endogenous,in-man CKEARN CCCCCCCCCCCC(=O)OCc1ccccc1 ZINC000085659459 567907251 /nfs/dbraw/zinc/90/72/51/567907251.db2.gz QNRYOQRUGRVBRL-UHFFFAOYSA-N 0 0 290.447 5.651 50 30 CKEARN C=CC(=O)OCCCCCCCCCCCCC ZINC000085809085 179176959 /nfs/dbraw/zinc/17/69/59/179176959.db2.gz XOALFFJGWSCQEO-UHFFFAOYSA-N 0 0 254.414 5.027 50 30 CKEARN CCCCCCCCCCCCCCCCC#N ZINC000085831813 179184122 /nfs/dbraw/zinc/18/41/22/179184122.db2.gz ZXPWFWWSCFIFII-UHFFFAOYSA-N 0 0 251.458 6.381 50 30 CKEARN CCCCCCCCC(=O)CCCCCCCC ZINC000085831823 179184197 /nfs/dbraw/zinc/18/41/97/179184197.db2.gz WTJKUFMLQFLJOT-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 CKEARN CCCCCC/C=C/CCCCCCCC(=O)OC ZINC000085836539 179183506 /nfs/dbraw/zinc/18/35/06/179183506.db2.gz IZFGRAGOVZCUFB-CMDGGOBGSA-N 0 0 268.441 5.417 50 30 in-vitro CKEARN CCCCCC/C=C\CCCCCCCCCC(=O)OC ZINC000086020584 179218238 /nfs/dbraw/zinc/21/82/38/179218238.db2.gz PVVODBCDJBGMJL-HJWRWDBZSA-N 0 0 296.495 6.197 50 30 CKEARN CCCCCCCCOC(=O)CCCCCCC ZINC000086022558 574416912 /nfs/dbraw/zinc/41/69/12/574416912.db2.gz DJNTZVRUYMHBTD-UHFFFAOYSA-N 0 0 256.430 5.251 50 30 endogenous,in-man CKEARN Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 ZINC000086040671 179222197 /nfs/dbraw/zinc/22/21/97/179222197.db2.gz PQHPWFRLYZXULX-RGVLZGJSSA-N 0 0 294.785 5.256 50 30 CKEARN CCCCCCCCCCCCCCCCCCC#N ZINC000086046720 179223679 /nfs/dbraw/zinc/22/36/79/179223679.db2.gz MVDGSHXQMOKTDJ-UHFFFAOYSA-N 0 0 279.512 7.162 50 30 CKEARN CCCCCCCCC(=O)OCCCCCCCC(C)C ZINC000086047254 179223908 /nfs/dbraw/zinc/22/39/08/179223908.db2.gz GBLPOPTXAXWWPO-UHFFFAOYSA-N 0 0 298.511 6.277 50 30 CKEARN CCCCCCCCCCCCCCCCCCS ZINC000086050946 179223788 /nfs/dbraw/zinc/22/37/88/179223788.db2.gz QJAOYSPHSNGHNC-UHFFFAOYSA-N 0 0 286.569 7.178 50 30 CKEARN C=COCCCCCCCCCCCCCCCCCC ZINC000086050978 179223656 /nfs/dbraw/zinc/22/36/56/179223656.db2.gz QJJDJWUCRAPCOL-UHFFFAOYSA-N 0 0 296.539 7.408 50 30 CKEARN CCCCCCCCCCCCCCCCC(C)=O ZINC000086050996 179223938 /nfs/dbraw/zinc/22/39/38/179223938.db2.gz PJLJQAWUAPNCJC-UHFFFAOYSA-N 0 0 268.485 6.447 50 30 CKEARN CCCCCCCCCC/C=C\CCCCC(C)C ZINC000086051833 179223824 /nfs/dbraw/zinc/22/38/24/179223824.db2.gz XDBKLFODBADBED-YPKPFQOOSA-N 0 0 266.513 7.290 50 30 CKEARN CCCCCCCCCCCCOC(=O)C(C)C ZINC000086051998 574416966 /nfs/dbraw/zinc/41/69/66/574416966.db2.gz LDPLLPONRGVDGK-UHFFFAOYSA-N 0 0 256.430 5.107 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCC[C@@H]1CCC1=O ZINC000095619681 567909411 /nfs/dbraw/zinc/90/94/11/567909411.db2.gz HTZLOIBLMXPDGR-QGZVFWFLSA-N 0 0 266.469 6.057 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCC[C@H]1CCC1=O ZINC000095619682 567909417 /nfs/dbraw/zinc/90/94/17/567909417.db2.gz HTZLOIBLMXPDGR-KRWDZBQOSA-N 0 0 266.469 6.057 50 30 endogenous,in-man CKEARN CCCCCCCCCCCCCCCC#CCO ZINC000095660878 185017184 /nfs/dbraw/zinc/01/71/84/185017184.db2.gz GQKHFXCFJRRZDL-UHFFFAOYSA-N 0 0 266.469 5.463 50 30 CKEARN CCCCCCCCCCCCCCCC[C@H]1CO1 ZINC000095670517 327202953 /nfs/dbraw/zinc/20/29/53/327202953.db2.gz QBJWYMFTMJFGOL-SFHVURJKSA-N 0 0 268.485 6.257 50 30 CKEARN CCCCCCCCCCP(=O)(OCC)OCC ZINC000095682170 567909545 /nfs/dbraw/zinc/90/95/45/567909545.db2.gz HYQXIVAZQBYBAF-UHFFFAOYSA-N 0 0 278.373 5.393 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1nccs1 ZINC000095722924 567044811 /nfs/dbraw/zinc/04/48/11/567044811.db2.gz RWHXMKAVMHLZJW-UHFFFAOYSA-N 0 0 282.453 5.003 50 30 CKEARN CCCCCCCCCCCCOc1ccc(C=O)cc1 ZINC000095730987 260556205 /nfs/dbraw/zinc/55/62/05/260556205.db2.gz ZBEGLEYBWGNZJA-UHFFFAOYSA-N 0 0 290.447 5.799 50 30 CKEARN CCCCCCCCCCCCCCCCCC1(O)CC1 ZINC000095742867 567909453 /nfs/dbraw/zinc/90/94/53/567909453.db2.gz XEBRQQICJFCKJO-UHFFFAOYSA-N 0 0 296.539 6.773 50 30 CKEARN CCCCCCCCCCCCNC(=O)c1ccccc1 ZINC000095852170 566981902 /nfs/dbraw/zinc/98/19/02/566981902.db2.gz PZYZDSMNHHDRHM-UHFFFAOYSA-N 0 0 289.463 5.337 50 30 CKEARN CCCCCCCCC(O)CCCCCCCC ZINC000095911867 185031039 /nfs/dbraw/zinc/03/10/39/185031039.db2.gz WTWWTKPAEZQYPW-UHFFFAOYSA-N 0 0 256.474 5.849 50 30 biogenic,in-vitro CKEARN C=CC[C@@H](c1ccccc1)[C@@H](CC=C)c1ccccc1 ZINC000096124704 185103802 /nfs/dbraw/zinc/10/38/02/185103802.db2.gz ICHCZSRMJBBXSJ-PMACEKPBSA-N 0 0 262.396 5.706 50 30 CKEARN C=CC[C@@H](c1ccccc1)[C@H](CC=C)c1ccccc1 ZINC000096124705 185103522 /nfs/dbraw/zinc/10/35/22/185103522.db2.gz ICHCZSRMJBBXSJ-BGYRXZFFSA-N 0 0 262.396 5.706 50 30 CKEARN C=CC[C@H](c1ccccc1)[C@H](CC=C)c1ccccc1 ZINC000096124706 185103676 /nfs/dbraw/zinc/10/36/76/185103676.db2.gz ICHCZSRMJBBXSJ-WOJBJXKFSA-N 0 0 262.396 5.706 50 30 CKEARN CCCCCCCCSCCCCCCCC ZINC000096272027 567910267 /nfs/dbraw/zinc/91/02/67/567910267.db2.gz LOXRGHGHQYWXJK-UHFFFAOYSA-N 0 0 258.515 6.441 50 30 CKEARN CCCCCCCCS(=O)CCCCCCCC ZINC000096272028 256888559 /nfs/dbraw/zinc/88/85/59/256888559.db2.gz VWCFQNQVNVMFGV-UHFFFAOYSA-N 0 0 274.514 5.456 50 30 CKEARN [O-]c1c(Cl)cc(Cl)cc1/C=N/CCC1=CCCCC1 ZINC000096316625 567910093 /nfs/dbraw/zinc/91/00/93/567910093.db2.gz PKGNZBQDCOFNOE-VCHYOVAHSA-N 0 0 298.213 5.008 50 30 CKEARN C#CCCCCCCCCCP(=O)(OCC)OCC ZINC000096639843 185107747 /nfs/dbraw/zinc/10/77/47/185107747.db2.gz ZCOVBEAZCAHJDG-UHFFFAOYSA-N 0 0 288.368 5.007 50 30 CKEARN O=C(/C=C\c1ccc2ccccc2c1)c1ccc(F)cc1F ZINC000096765426 185111293 /nfs/dbraw/zinc/11/12/93/185111293.db2.gz PYVHXQRLQNSJGC-POHAHGRESA-N 0 0 294.300 5.014 50 30 CKEARN CC(C)c1ccc(/C=C\C(=O)c2cc3ccccc3o2)cc1 ZINC000096766988 185112557 /nfs/dbraw/zinc/11/25/57/185112557.db2.gz QHTVLWRQHVHJAE-XFXZXTDPSA-N 0 0 290.362 5.452 50 30 CKEARN Cc1cc(C)c(/C=C\C(=O)c2cc3ccccc3o2)c(C)c1 ZINC000096766999 185112498 /nfs/dbraw/zinc/11/24/98/185112498.db2.gz PRLZBARADQQPFH-HJWRWDBZSA-N 0 0 290.362 5.254 50 30 CKEARN O=C(/C=C\c1ccc2ccccc2c1)c1cc2ccccc2o1 ZINC000096767012 185112136 /nfs/dbraw/zinc/11/21/36/185112136.db2.gz RXFQCMDEUNJOFE-BENRWUELSA-N 0 0 298.341 5.482 50 30 CKEARN O=C(/C=C\c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000097332909 567851586 /nfs/dbraw/zinc/85/15/86/567851586.db2.gz MAVZHMXPCYKKNA-RAXLEYEMSA-N 0 0 296.369 5.154 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccc(C)c(C)c1 ZINC000097941768 528122459 /nfs/dbraw/zinc/12/24/59/528122459.db2.gz PNBHLLFUVJYVFP-UHFFFAOYSA-N 0 0 275.436 5.383 50 30 CKEARN CCCCCCCCCCC(=O)Nc1ccc(F)cc1 ZINC000097941771 528123884 /nfs/dbraw/zinc/12/38/84/528123884.db2.gz IEUQWCHYTSSUCY-UHFFFAOYSA-N 0 0 279.399 5.295 50 30 CKEARN CCCCCCCCCCCC(=O)NC1CCCCC1 ZINC000097941772 528124042 /nfs/dbraw/zinc/12/40/42/528124042.db2.gz PWCQPZXIOHVZCC-UHFFFAOYSA-N 0 0 281.484 5.356 50 30 CKEARN CCCCCCCCCC(=O)Nc1ccc(F)cc1F ZINC000097941774 528122142 /nfs/dbraw/zinc/12/21/42/528122142.db2.gz RLWFDNZHUASYHH-UHFFFAOYSA-N 0 0 283.362 5.044 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1cccc(N)c1 ZINC000097941777 528123642 /nfs/dbraw/zinc/12/36/42/528123642.db2.gz ULSBMDYJLAMEHI-UHFFFAOYSA-N 0 0 290.451 5.128 50 30 CKEARN CCCCCCCCCCCCNC(=O)c1cccs1 ZINC000097941785 528125038 /nfs/dbraw/zinc/12/50/38/528125038.db2.gz MVAJYWLPFBGQRH-UHFFFAOYSA-N 0 0 295.492 5.399 50 30 CKEARN CCCCCCCCCCC(=O)Nc1cccnc1Cl ZINC000097941787 528123610 /nfs/dbraw/zinc/12/36/10/528123610.db2.gz NGXNTOYRYJXPDA-UHFFFAOYSA-N 0 0 296.842 5.204 50 30 CKEARN CCCCCCCC/C=C\CCCCCCCCS ZINC000097943394 528120853 /nfs/dbraw/zinc/12/08/53/528120853.db2.gz LJLJPBMSWIYGOA-KTKRTIGZSA-N 0 0 284.553 6.954 50 30 CKEARN CCCCCCCC/C=C/CCCCCCCC(=O)NO ZINC000097943437 528120983 /nfs/dbraw/zinc/12/09/83/528120983.db2.gz LTXHELLMCCEDJG-MDZDMXLPSA-N 0 0 297.483 5.529 50 30 CKEARN CCCCCCCCCCCC/N=C/c1ccccn1 ZINC000097944275 528123348 /nfs/dbraw/zinc/12/33/48/528123348.db2.gz RJOCXVBEBNUEJB-HTXNQAPBSA-N 0 0 274.452 5.421 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(C#N)nc2)cc1 ZINC000097949450 528139455 /nfs/dbraw/zinc/13/94/55/528139455.db2.gz POIMUDJMPGIQTI-UHFFFAOYSA-N 0 0 278.399 5.133 50 30 CKEARN CCCCCCCCCCNC(=O)Nc1ccccc1C ZINC000097950589 528126593 /nfs/dbraw/zinc/12/65/93/528126593.db2.gz NXURPHMPWNLMSJ-UHFFFAOYSA-N 0 0 290.451 5.257 50 30 CKEARN CCCCCCCCCCCCCC[C@@H](C(=O)[O-])[NH+](C)C ZINC000097950612 528123341 /nfs/dbraw/zinc/12/33/41/528123341.db2.gz DHYWSAPLZYWZSZ-KRWDZBQOSA-N 0 0 299.499 5.092 50 30 CKEARN CCCCCCCCCCCCCC[C@H](C(=O)[O-])[NH+](C)C ZINC000097950613 528123191 /nfs/dbraw/zinc/12/31/91/528123191.db2.gz DHYWSAPLZYWZSZ-QGZVFWFLSA-N 0 0 299.499 5.092 50 30 CKEARN CCCCCCCCCCCCCC(=O)NC(C)(C)C ZINC000097950849 528123619 /nfs/dbraw/zinc/12/36/19/528123619.db2.gz SKILAZKUMNQCJL-UHFFFAOYSA-N 0 0 283.500 5.602 50 30 CKEARN CCCCCCCCC(=O)Nc1ccc(Cl)cc1 ZINC000097960071 528122821 /nfs/dbraw/zinc/12/28/21/528122821.db2.gz MPARTUWWGPDYGJ-UHFFFAOYSA-N 0 0 267.800 5.029 50 30 CKEARN CCCCCCCCOc1ccc(-c2cccs2)cc1 ZINC000097972247 528132971 /nfs/dbraw/zinc/13/29/71/528132971.db2.gz UUJRFPDHHPDLKI-UHFFFAOYSA-N 0 0 288.456 6.154 50 30 CKEARN CCCCCCCCCCCCCc1ccncc1 ZINC000097973073 567905380 /nfs/dbraw/zinc/90/53/80/567905380.db2.gz BAJKMPPHSZTMOF-UHFFFAOYSA-N 0 0 261.453 5.935 50 30 CKEARN Cc1cccc(/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000097992997 534578954 /nfs/dbraw/zinc/57/89/54/534578954.db2.gz QEQXLVIUFTULTK-GDNBJRDFSA-N 0 0 298.385 5.558 50 30 CKEARN CCCCCCCc1ccc(-c2ccc(C#N)cc2)nc1 ZINC000097994383 528139399 /nfs/dbraw/zinc/13/93/99/528139399.db2.gz UIGMGAUXSRBGFP-UHFFFAOYSA-N 0 0 278.399 5.133 50 30 CKEARN CCCCCCCC1CCC(c2ccc(C#N)nc2)CC1 ZINC000097994388 528120701 /nfs/dbraw/zinc/12/07/01/528120701.db2.gz KQAABGJFRHNOMV-UHFFFAOYSA-N 0 0 284.447 5.588 50 30 CKEARN CCCCCCCCc1ccc(-c2ccc(C#N)cn2)cc1 ZINC000097998386 528132848 /nfs/dbraw/zinc/13/28/48/528132848.db2.gz DJVXFQARWGEUDE-UHFFFAOYSA-N 0 0 292.426 5.523 50 30 CKEARN C#CCCCCCCCCCCCCCCCC ZINC000097998484 526691715 /nfs/dbraw/zinc/69/17/15/526691715.db2.gz IYDNQWWOZQLMRH-UHFFFAOYSA-N 0 0 250.470 6.491 50 30 CKEARN CCCCCCCCCCCC[S@@](=O)CCCC ZINC000098001686 528124576 /nfs/dbraw/zinc/12/45/76/528124576.db2.gz WWHDZGPCPHUBFI-GOSISDBHSA-N 0 0 274.514 5.456 50 30 CKEARN CCCCCCCCCCCC[S@](=O)CCCC ZINC000098001687 528124636 /nfs/dbraw/zinc/12/46/36/528124636.db2.gz WWHDZGPCPHUBFI-SFHVURJKSA-N 0 0 274.514 5.456 50 30 CKEARN CCCCCCCSc1nc(C)c(Cl)c(C)c1C#N ZINC000098003688 528137571 /nfs/dbraw/zinc/13/75/71/528137571.db2.gz PEUOPQJOPXTYNY-UHFFFAOYSA-N 0 0 296.867 5.286 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1ccc(N)cc1 ZINC000098042682 528123945 /nfs/dbraw/zinc/12/39/45/528123945.db2.gz DZJVPNHTOGSBCU-UHFFFAOYSA-N 0 0 290.451 5.128 50 30 CKEARN CCCCCCCCCCCCc1nc2ccccc2[nH]1 ZINC000098044807 528125502 /nfs/dbraw/zinc/12/55/02/528125502.db2.gz QGFGLYOMJKJZIC-UHFFFAOYSA-N 0 0 286.463 6.026 50 30 CKEARN CCCCCCCCCCC(=O)c1ccc(Cl)cc1 ZINC000098045056 528123070 /nfs/dbraw/zinc/12/30/70/528123070.db2.gz QIRPFIHJKQNGMS-UHFFFAOYSA-N 0 0 280.839 6.054 50 30 CKEARN CCCCCCCCSc1ccc(C(C)=O)cc1 ZINC000098045080 528132908 /nfs/dbraw/zinc/13/29/08/528132908.db2.gz CARDPDNUUWKMSX-UHFFFAOYSA-N 0 0 264.434 5.342 50 30 CKEARN C=CCNc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 ZINC000098086471 185684982 /nfs/dbraw/zinc/68/49/82/185684982.db2.gz DHBZFGANKKELJE-UHFFFAOYSA-N 0 0 282.774 5.086 50 30 CKEARN C=CCCCCCCCCCCCCCCC=C ZINC000098174974 185697303 /nfs/dbraw/zinc/69/73/03/185697303.db2.gz GUYLTGCUWGGXHD-UHFFFAOYSA-N 0 0 250.470 6.820 50 30 CKEARN C=CCCCCCCCCCCCCCCCC=C ZINC000098174975 566880010 /nfs/dbraw/zinc/88/00/10/566880010.db2.gz ZICBMHDDLLEGHU-UHFFFAOYSA-N 0 0 264.497 7.210 50 30 CKEARN N#CCCCCCCC/C=C\CCCCCCCC#N ZINC000098174983 567911650 /nfs/dbraw/zinc/91/16/50/567911650.db2.gz PBBMNRLMEQWBGU-UPHRSURJSA-N 0 0 274.452 6.051 50 30 CKEARN CCCCCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1 ZINC000100003308 567911689 /nfs/dbraw/zinc/91/16/89/567911689.db2.gz ZPNZXIUICNXXNC-CALCHBBNSA-N 0 0 276.439 6.460 50 30 CKEARN CCCCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003359 185700844 /nfs/dbraw/zinc/70/08/44/185700844.db2.gz NSGMZTNTQKRAFA-IZAXUBKRSA-N 0 0 283.459 6.193 50 30 CKEARN CCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003424 567911560 /nfs/dbraw/zinc/91/15/60/567911560.db2.gz FURZYCFZFBYJBT-WOVMCDHWSA-N 0 0 255.405 5.412 50 30 CKEARN C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1 ZINC000100003444 567945922 /nfs/dbraw/zinc/94/59/22/567945922.db2.gz BCUMFFLWJNKNOU-JXCQSKEPSA-N 0 0 282.471 6.261 50 30 CKEARN Cc1c(Cl)cccc1/N=C/c1c(O)ccc2ccccc12 ZINC000100003658 185701098 /nfs/dbraw/zinc/70/10/98/185701098.db2.gz UQPWYKVHTMCVFB-RGVLZGJSSA-N 0 0 295.769 5.258 50 30 CKEARN CCCCCCCCCCCC(=O)OCCCCC ZINC000100005054 567911713 /nfs/dbraw/zinc/91/17/13/567911713.db2.gz PQWBDPUBNMEITD-UHFFFAOYSA-N 0 0 270.457 5.641 50 30 CKEARN CCCCCCCCCCCCCCc1ccsc1 ZINC000100006439 567911954 /nfs/dbraw/zinc/91/19/54/567911954.db2.gz CAEIOINMYGTXNS-UHFFFAOYSA-N 0 0 280.521 6.992 50 30 CKEARN CCCCCC/C=C\CCCCCCCC(=O)OC ZINC000100006508 567911806 /nfs/dbraw/zinc/91/18/06/567911806.db2.gz IZFGRAGOVZCUFB-HJWRWDBZSA-N 0 0 268.441 5.417 50 30 in-vitro CKEARN C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccccc1 ZINC000100006969 567911900 /nfs/dbraw/zinc/91/19/00/567911900.db2.gz VRVLFCXOZDZYCV-FLVZMUOLSA-N 0 0 285.350 5.853 50 30 CKEARN CCCCCCCCc1ccsc1Br ZINC000100007507 567911778 /nfs/dbraw/zinc/91/17/78/567911778.db2.gz ISONQKSIWXLJOQ-UHFFFAOYSA-N 0 0 275.255 5.414 50 30 CKEARN CCCCCCCCC(=O)c1ccc(Br)cc1 ZINC000100009679 567911796 /nfs/dbraw/zinc/91/17/96/567911796.db2.gz JIVVSHXGCFTTTG-UHFFFAOYSA-N 0 0 297.236 5.382 50 30 CKEARN CCCCCCCCC#CCCCCCCCC(=O)OC ZINC000100009921 567911827 /nfs/dbraw/zinc/91/18/27/567911827.db2.gz VGXHOYHYUMFLPG-UHFFFAOYSA-N 0 0 294.479 5.644 50 30 CKEARN CCCCCCCCCc1ccsc1Br ZINC000100012832 567911848 /nfs/dbraw/zinc/91/18/48/567911848.db2.gz RJVVYNBWIBWTKX-UHFFFAOYSA-N 0 0 289.282 5.804 50 30 CKEARN CCCCCCCCCCCC(=O)OCC(C)C ZINC000100015584 567911831 /nfs/dbraw/zinc/91/18/31/567911831.db2.gz SZFOMJOELAAHAF-UHFFFAOYSA-N 0 0 256.430 5.107 50 30 CKEARN CCCCCCCCCC(=O)OCCCCCCC ZINC000100020093 567911741 /nfs/dbraw/zinc/91/17/41/567911741.db2.gz MPLLSYWBBPPERF-UHFFFAOYSA-N 0 0 270.457 5.641 50 30 CKEARN CCCCCCCCCC[C@H](CO)CCCCCCCC ZINC000100023719 567911918 /nfs/dbraw/zinc/91/19/18/567911918.db2.gz LEACJMVNYZDSKR-HXUWFJFHSA-N 0 0 298.555 6.876 50 30 in-man CKEARN CCCCCCCCCCCCCCCCNC=O ZINC000100023938 567911799 /nfs/dbraw/zinc/91/17/99/567911799.db2.gz ZJZZEOFPTKOHHZ-UHFFFAOYSA-N 0 0 269.473 5.214 50 30 CKEARN CCCCCCCCCCCCCC(=O)CCC ZINC000100024520 567911838 /nfs/dbraw/zinc/91/18/38/567911838.db2.gz UIDOOQRSFZDBLK-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 CKEARN CCCCCCCCCSCCCCCCCCC ZINC000100025881 567911730 /nfs/dbraw/zinc/91/17/30/567911730.db2.gz KMKSVAGOBVUFRO-UHFFFAOYSA-N 0 0 286.569 7.221 50 30 CKEARN CCCCCCCCNc1ccc(OCCCC)cc1 ZINC000100032889 567911750 /nfs/dbraw/zinc/91/17/50/567911750.db2.gz TZCAEBBTWZJCDS-UHFFFAOYSA-N 0 0 277.452 5.638 50 30 CKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)ccc2C)cc1 ZINC000100033036 567911811 /nfs/dbraw/zinc/91/18/11/567911811.db2.gz ZSSLKGXGHYAPJQ-QUBPRYNHSA-N 0 0 285.774 5.258 50 30 CKEARN CCCCCCCOc1ccc(NCCCCCC)cc1 ZINC000100033750 185702713 /nfs/dbraw/zinc/70/27/13/185702713.db2.gz RICNVDVQVCSCMK-UHFFFAOYSA-N 0 0 291.479 6.028 50 30 CKEARN CCCCc1ccc(NC=CC(=O)c2ccc(C)cc2)cc1 ZINC000100035548 567910604 /nfs/dbraw/zinc/91/06/04/567910604.db2.gz ZFDXHCDXONABHZ-TVGQLCNQSA-N 0 0 293.410 5.639 50 30 CKEARN CCCCCCCCCCCCCCOC[C@@H]1CO1 ZINC000100044688 520005145 /nfs/dbraw/zinc/00/51/45/520005145.db2.gz NVKSMKFBUGBIGE-QGZVFWFLSA-N 0 0 270.457 5.103 50 30 CKEARN CCCCCCCCCCCCCCOC[C@H]1CO1 ZINC000100044691 570257575 /nfs/dbraw/zinc/25/75/75/570257575.db2.gz NVKSMKFBUGBIGE-KRWDZBQOSA-N 0 0 270.457 5.103 50 30 CKEARN C=COC(=O)CCCCCCCCCCCCC ZINC000100050501 570257956 /nfs/dbraw/zinc/25/79/56/570257956.db2.gz ZQZUENMXBZVXIZ-UHFFFAOYSA-N 0 0 254.414 5.374 50 30 CKEARN CCCCCCCCCCCCCCC1CCCCC1 ZINC000100050699 570257946 /nfs/dbraw/zinc/25/79/46/570257946.db2.gz NQAVPKIJZCHUNS-UHFFFAOYSA-N 0 0 280.540 7.658 50 30 CKEARN C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccccc1 ZINC000100059819 185703623 /nfs/dbraw/zinc/70/36/23/185703623.db2.gz MZLBNAQKLUROAC-KGENOOAVSA-N 0 0 269.347 5.008 50 30 CKEARN CCCCCCCCCCCCCCCC1CCCCC1 ZINC000100063470 519989545 /nfs/dbraw/zinc/98/95/45/519989545.db2.gz ZNUABQHWFGTOCO-UHFFFAOYSA-N 0 0 294.567 8.048 50 30 CKEARN CCCCCCCCCCCCCC1CCCCC1 ZINC000100063472 570258205 /nfs/dbraw/zinc/25/82/05/570258205.db2.gz DKRUJKKWJGNYQN-UHFFFAOYSA-N 0 0 266.513 7.268 50 30 CKEARN CCCCCCCCCCCCCCCC(=O)CC ZINC000100069413 567912143 /nfs/dbraw/zinc/91/21/43/567912143.db2.gz LMCGARAPKXJPNG-UHFFFAOYSA-N 0 0 268.485 6.447 50 30 CKEARN CCCCCCCCCCCC(=O)c1ccc(CC)cc1 ZINC000100070156 567217893 /nfs/dbraw/zinc/21/78/93/567217893.db2.gz MERHMMZDRRQZDQ-UHFFFAOYSA-N 0 0 288.475 6.353 50 30 CKEARN CC(C)(C)c1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000100074258 567912106 /nfs/dbraw/zinc/91/21/06/567912106.db2.gz HFKZELBYFFYEJK-PXLXIMEGSA-N 0 0 287.406 5.888 50 30 CKEARN CC(C)=CCC/C(C)=C/CC(C)(C)/C=N\c1ccccc1 ZINC000100079715 567911194 /nfs/dbraw/zinc/91/11/94/567911194.db2.gz PTEIAQNPTFTMBR-RSROGPGRSA-N 0 0 283.459 6.498 50 30 CKEARN CC(C)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000100081791 567912121 /nfs/dbraw/zinc/91/21/21/567912121.db2.gz HIMVFGDTDCXDEH-FYJGNVAPSA-N 0 0 289.378 5.419 50 30 CKEARN CCCCCCCCCCCCCCN1C=CN(C)C1 ZINC000100097380 567217720 /nfs/dbraw/zinc/21/77/20/567217720.db2.gz FIOYZGZRZWNKTB-UHFFFAOYSA-N 0 0 280.500 5.364 50 30 CKEARN Cc1ccc(Cl)cc1/N=C/c1c(O)ccc2ccccc12 ZINC000100103155 570298985 /nfs/dbraw/zinc/29/89/85/570298985.db2.gz OYTGFKFIGVCBML-RGVLZGJSSA-N 0 0 295.769 5.258 50 30 CKEARN Cc1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1C ZINC000100104619 567915263 /nfs/dbraw/zinc/91/52/63/567915263.db2.gz RZBRKWWYGSXNLN-QUBPRYNHSA-N 0 0 285.774 5.258 50 30 CKEARN Cc1ccc(/N=C/c2ccc(-c3ccc(C)cc3)o2)cc1 ZINC000100138510 185706052 /nfs/dbraw/zinc/70/60/52/185706052.db2.gz TYFSTPWRUGJCGW-DEDYPNTBSA-N 0 0 275.351 5.314 50 30 CKEARN CCCCCCCCC[C@H](O)CCCCCCC ZINC000100140117 567912262 /nfs/dbraw/zinc/91/22/62/567912262.db2.gz KAYMRANHJDGOQZ-QGZVFWFLSA-N 0 0 256.474 5.849 50 30 CKEARN CCCCCCCCC[C@@H](O)CCCCCCC ZINC000100140120 185706688 /nfs/dbraw/zinc/70/66/88/185706688.db2.gz KAYMRANHJDGOQZ-KRWDZBQOSA-N 0 0 256.474 5.849 50 30 CKEARN CCCCCCCCCCC/C=C\CCCCCO ZINC000100141093 567217198 /nfs/dbraw/zinc/21/71/98/567217198.db2.gz TVPWKOCQOFBNML-SEYXRHQNSA-N 0 0 268.485 6.016 50 30 CKEARN Cc1ccc(S/N=C(/c2ccccc2)C(F)(F)F)cc1 ZINC000100143873 185706086 /nfs/dbraw/zinc/70/60/86/185706086.db2.gz RVMSZGGDSYQIOT-RGEXLXHISA-N 0 0 295.329 5.054 50 30 CKEARN CCCCCCCCCCCCCCc1ccc(N)cc1 ZINC000100164355 567912284 /nfs/dbraw/zinc/91/22/84/567912284.db2.gz WKYFQPQIOXXPGE-UHFFFAOYSA-N 0 0 289.507 6.512 50 30 CKEARN CCCCCCCCCCC/C(=N\O)c1ccccc1 ZINC000100166635 567217910 /nfs/dbraw/zinc/21/79/10/567217910.db2.gz XEZBCLIXGWYGFX-VHEBQXMUSA-N 0 0 275.436 5.786 50 30 CKEARN CCCCCCCCCCCCCCCCn1ccnc1 ZINC000100171912 567912394 /nfs/dbraw/zinc/91/23/94/567912394.db2.gz ORIZJEOWAFVTGA-UHFFFAOYSA-N 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CCCCCCCCCCOC(=O)CCCCCCCC ZINC000100293596 185711533 /nfs/dbraw/zinc/71/15/33/185711533.db2.gz KEGIMMCZWZCLGJ-UHFFFAOYSA-N 0 0 298.511 6.421 50 30 CKEARN Clc1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000100296771 567912691 /nfs/dbraw/zinc/91/26/91/567912691.db2.gz BUUHSQUFYVOPAR-XDHOZWIPSA-N 0 0 265.743 5.244 50 30 CKEARN CCCCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297134 567912693 /nfs/dbraw/zinc/91/26/93/567912693.db2.gz RIGFWOJNJHYVIN-UHFFFAOYSA-N 0 0 267.800 5.058 50 30 CKEARN CCCCCCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297140 567912759 /nfs/dbraw/zinc/91/27/59/567912759.db2.gz AXPVSACEJSDVCY-UHFFFAOYSA-N 0 0 295.854 5.839 50 30 CKEARN CCCCCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297258 567912612 /nfs/dbraw/zinc/91/26/12/567912612.db2.gz HWRWBLNDDNSYSP-UHFFFAOYSA-N 0 0 281.827 5.449 50 30 CKEARN CCCCCCCCCCCC(=O)c1ccccn1 ZINC000100297800 567912730 /nfs/dbraw/zinc/91/27/30/567912730.db2.gz NIEKSWJGRZTVOV-UHFFFAOYSA-N 0 0 261.409 5.185 50 30 CKEARN CCCCCCCCc1ccc(-c2cccs2)s1 ZINC000100299727 567912625 /nfs/dbraw/zinc/91/26/25/567912625.db2.gz ZYEIXHZLTHTEOI-UHFFFAOYSA-N 0 0 278.486 6.380 50 30 CKEARN CCCCCCCCCC(=O)CCCCCCC ZINC000100300197 185711575 /nfs/dbraw/zinc/71/15/75/185711575.db2.gz GXPOXAKRRQCXGX-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 CKEARN CCCCCCCCCCCCC(=O)c1ncco1 ZINC000100300515 567912723 /nfs/dbraw/zinc/91/27/23/567912723.db2.gz ASCDMTJLKMAUPY-UHFFFAOYSA-N 0 0 265.397 5.168 50 30 CKEARN CCCCCCCCCCCCC(=O)c1ccccn1 ZINC000100300518 567912741 /nfs/dbraw/zinc/91/27/41/567912741.db2.gz WULLBZVBTURUNX-UHFFFAOYSA-N 0 0 275.436 5.575 50 30 CKEARN CCCCCCCCCCC(=O)CCCCCC ZINC000100301504 185710990 /nfs/dbraw/zinc/71/09/90/185710990.db2.gz NFRKSAMCQGIGRC-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 CKEARN CCCCCCCCCCC/C=C/CCCCC(=O)OC ZINC000100302009 185710963 /nfs/dbraw/zinc/71/09/63/185710963.db2.gz QRTVDKVXAFJVRU-BUHFOSPRSA-N 0 0 296.495 6.197 50 30 CKEARN CCCCCCCCCCCC(=O)CCCCC ZINC000100302383 185711290 /nfs/dbraw/zinc/71/12/90/185711290.db2.gz LRVKCBZAFZUCCB-UHFFFAOYSA-N 0 0 254.458 6.057 50 30 CKEARN CCCCCCCCCCCCC1CCCCC1 ZINC000100304165 567912918 /nfs/dbraw/zinc/91/29/18/567912918.db2.gz BLRBGKYYWDBAQQ-UHFFFAOYSA-N 0 0 252.486 6.878 50 30 CKEARN CCCCCCCCCCCCCCCCC[C@@H](C)O ZINC000100307455 567912871 /nfs/dbraw/zinc/91/28/71/567912871.db2.gz QXYWIOWTBOREMG-LJQANCHMSA-N 0 0 284.528 6.629 50 30 CKEARN CCCCCCCCCCCCCCCCC[C@H](C)O ZINC000100307458 567912793 /nfs/dbraw/zinc/91/27/93/567912793.db2.gz QXYWIOWTBOREMG-IBGZPJMESA-N 0 0 284.528 6.629 50 30 CKEARN C=CC(=O)OCCCCCCCCCCCCCC ZINC000100310480 185712002 /nfs/dbraw/zinc/71/20/02/185712002.db2.gz XZHNPVKXBNDGJD-UHFFFAOYSA-N 0 0 268.441 5.417 50 30 CKEARN CCCCCCCCCCCCNC(=O)C(C)(C)C ZINC000100310957 567912791 /nfs/dbraw/zinc/91/27/91/567912791.db2.gz YQJJFIVJPNAPBC-UHFFFAOYSA-N 0 0 269.473 5.070 50 30 CKEARN CCCCCCCCCCCCCC(=O)CCCC ZINC000100326195 567217674 /nfs/dbraw/zinc/21/76/74/567217674.db2.gz RLQCXKKPOOBJFD-UHFFFAOYSA-N 0 0 268.485 6.447 50 30 CKEARN C1=C(Nc2ccccc2)c2ccccc2C1=Nc1ccccc1 ZINC000100388194 185714103 /nfs/dbraw/zinc/71/41/03/185714103.db2.gz GPGQXSOWUPLZDT-LNVKXUELSA-N 0 0 296.373 5.274 50 30 CKEARN CCCCCCCCCCCC[C@@H]1CCCC/C1=N/O ZINC000100399359 528125274 /nfs/dbraw/zinc/12/52/74/528125274.db2.gz XXZXXNOZICSHDP-JLMFCZBYSA-N 0 0 281.484 6.318 50 30 CKEARN CCCCCCCCCCCC[C@H]1CCCC/C1=N/O ZINC000100399362 528125323 /nfs/dbraw/zinc/12/53/23/528125323.db2.gz XXZXXNOZICSHDP-NSURYPBFSA-N 0 0 281.484 6.318 50 30 CKEARN CCCCCCCCCCCCCC[C@@H](C)NC(C)=O ZINC000100496571 567913266 /nfs/dbraw/zinc/91/32/66/567913266.db2.gz UNBAXJMTOQZWJP-QGZVFWFLSA-N 0 0 283.500 5.602 50 30 CKEARN CCCCCCCCCCCCCC[C@H](C)NC(C)=O ZINC000100496573 567913311 /nfs/dbraw/zinc/91/33/11/567913311.db2.gz UNBAXJMTOQZWJP-KRWDZBQOSA-N 0 0 283.500 5.602 50 30 CKEARN C/C(CCc1oc2ccc(C)cc2c1-c1ccc(C)o1)=N\O ZINC000100522238 567913408 /nfs/dbraw/zinc/91/34/08/567913408.db2.gz HFLLIKTTYLBGTQ-XDHOZWIPSA-N 0 0 297.354 5.092 50 30 CKEARN CC(C)(C)c1ccccc1/N=C/c1ccc2ccccc2n1 ZINC000100566933 567913531 /nfs/dbraw/zinc/91/35/31/567913531.db2.gz OYBFMRJSFUSTRE-KGENOOAVSA-N 0 0 288.394 5.283 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2cccc(C)n2)cc1 ZINC000100593101 567913527 /nfs/dbraw/zinc/91/35/27/567913527.db2.gz DHWCIHDWVFVVOR-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2ccc(C)cn2)cc1 ZINC000100593290 567913538 /nfs/dbraw/zinc/91/35/38/567913538.db2.gz BPBLVFCGIKHWLH-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2cc(C)ccn2)cc1 ZINC000100593495 567913519 /nfs/dbraw/zinc/91/35/19/567913519.db2.gz RASVOTSSNLJMOG-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2ncccc2C)cc1 ZINC000100593666 520070396 /nfs/dbraw/zinc/07/03/96/520070396.db2.gz KOSXLXVLKCMHRN-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2cnccc2C)cc1 ZINC000100594401 327214533 /nfs/dbraw/zinc/21/45/33/327214533.db2.gz MQDNZJBZBXKVMG-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2ccc(C)nc2)cc1 ZINC000100594579 327214553 /nfs/dbraw/zinc/21/45/53/327214553.db2.gz MFIJQLZMHZMKHV-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCc1ccc(C(=O)c2ccnc(C)c2)cc1 ZINC000100594717 327214529 /nfs/dbraw/zinc/21/45/29/327214529.db2.gz SWRFFTBXRBUYCG-UHFFFAOYSA-N 0 0 295.426 5.134 50 30 CKEARN CCCCCCCCCOc1ccc(C=O)cc1OCC ZINC000100649702 567913598 /nfs/dbraw/zinc/91/35/98/567913598.db2.gz SOLWGKXSYKYHMD-UHFFFAOYSA-N 0 0 292.419 5.027 50 30 CKEARN CCCCCCCCCOc1ccc(C=O)cc1Cl ZINC000100650053 567913606 /nfs/dbraw/zinc/91/36/06/567913606.db2.gz ROBCFLWEVJAUAO-UHFFFAOYSA-N 0 0 282.811 5.282 50 30 CKEARN CCCCCCCCCCCCCCCCOC[C@H]1CO1 ZINC000100651943 520001604 /nfs/dbraw/zinc/00/16/04/520001604.db2.gz YZUMRMCHAJVDRT-IBGZPJMESA-N 0 0 298.511 5.883 50 30 CKEARN CCCCCCCCCCCCCCCCOC[C@@H]1CO1 ZINC000100651945 567913604 /nfs/dbraw/zinc/91/36/04/567913604.db2.gz YZUMRMCHAJVDRT-LJQANCHMSA-N 0 0 298.511 5.883 50 30 CKEARN CCCCCCCCCCCNC(=O)Nc1ccccc1 ZINC000100661816 520016145 /nfs/dbraw/zinc/01/61/45/520016145.db2.gz COHVMSAPOXLHSM-UHFFFAOYSA-N 0 0 290.451 5.339 50 30 CKEARN CCCCCCCCCCCNC(=O)c1cccc(F)c1 ZINC000100661827 566916833 /nfs/dbraw/zinc/91/68/33/566916833.db2.gz IEDUYVKRRFTTRB-UHFFFAOYSA-N 0 0 293.426 5.086 50 30 CKEARN CCCCCCCCCC[C@H](O)CCCCCC ZINC000100683367 567886820 /nfs/dbraw/zinc/88/68/20/567886820.db2.gz KJWLAZDNFRTNJS-QGZVFWFLSA-N 0 0 256.474 5.849 50 30 CKEARN CCCCCCCCCC[C@@H](O)CCCCCC ZINC000100683371 567886667 /nfs/dbraw/zinc/88/66/67/567886667.db2.gz KJWLAZDNFRTNJS-KRWDZBQOSA-N 0 0 256.474 5.849 50 30 CKEARN CCCCCCCCCCC#CCCCCCC(=O)OC ZINC000100686017 567913705 /nfs/dbraw/zinc/91/37/05/567913705.db2.gz ALSHYECRTIFLAI-UHFFFAOYSA-N 0 0 294.479 5.644 50 30 CKEARN CCCCCCCCOc1nc2ccccc2s1 ZINC000100700909 528132844 /nfs/dbraw/zinc/13/28/44/528132844.db2.gz CZXIQKABMLWYLC-UHFFFAOYSA-N 0 0 263.406 5.036 50 30 CKEARN CCCCCCCCCCCCNC(=O)C1CCCCC1 ZINC000100702130 528123903 /nfs/dbraw/zinc/12/39/03/528123903.db2.gz ZFEOFDFKIOBFFR-UHFFFAOYSA-N 0 0 295.511 5.604 50 30 CKEARN CCCCCCCCCC(=O)NCc1ccc(Cl)cc1 ZINC000100720127 567913649 /nfs/dbraw/zinc/91/36/49/567913649.db2.gz DCNXUDDTCCXSJN-UHFFFAOYSA-N 0 0 295.854 5.097 50 30 CKEARN CCCCCCCCCC(=O)N[C@H](C)c1ccccc1 ZINC000100720130 519977505 /nfs/dbraw/zinc/97/75/05/519977505.db2.gz JLSGGIBTZLSVMF-MRXNPFEDSA-N 0 0 275.436 5.005 50 30 CKEARN CCCCCCCCCC(=O)N[C@@H](C)c1ccccc1 ZINC000100720131 567913741 /nfs/dbraw/zinc/91/37/41/567913741.db2.gz JLSGGIBTZLSVMF-INIZCTEOSA-N 0 0 275.436 5.005 50 30 CKEARN CCCCCCCCCNC(=O)CCCCCCCCC ZINC000100720133 567913695 /nfs/dbraw/zinc/91/36/95/567913695.db2.gz DSZMSPBZCZKZCU-UHFFFAOYSA-N 0 0 297.527 5.994 50 30 CKEARN CCCCCCCCCCC(=O)c1ccc(OC)cc1 ZINC000100730496 519981900 /nfs/dbraw/zinc/98/19/00/519981900.db2.gz VXTXWJDHMFLOGX-UHFFFAOYSA-N 0 0 276.420 5.409 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1ccccc1O ZINC000100733715 567913748 /nfs/dbraw/zinc/91/37/48/567913748.db2.gz JVPXWUMYBAHBQD-UHFFFAOYSA-N 0 0 291.435 5.252 50 30 CKEARN CCCCCCCCCCCCC#CC#CCCCO ZINC000100742728 567913696 /nfs/dbraw/zinc/91/36/96/567913696.db2.gz NQKQNTAHSMDCKX-UHFFFAOYSA-N 0 0 276.464 5.077 50 30 CKEARN C(=N/c1ccccc1)\c1ccc(/C=N/c2ccccc2)cc1 ZINC000100811961 567043871 /nfs/dbraw/zinc/04/38/71/567043871.db2.gz XYMUFEVKENAHFB-YHARCJFQSA-N 0 0 284.362 5.188 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1cccc(O)c1 ZINC000100815415 567936915 /nfs/dbraw/zinc/93/69/15/567936915.db2.gz SRRABEUSFQZTFS-UHFFFAOYSA-N 0 0 291.435 5.252 50 30 CKEARN CCCCCCCCCCCC(=O)Nc1cccc(C)c1 ZINC000100815454 567913936 /nfs/dbraw/zinc/91/39/36/567913936.db2.gz QKYGDXKEZDLMNE-UHFFFAOYSA-N 0 0 289.463 5.854 50 30 CKEARN Oc1ccccc1/N=C/c1sc2ccccc2c1Cl ZINC000100830413 567939149 /nfs/dbraw/zinc/93/91/49/567939149.db2.gz DKURWBHBLPEHHW-RQZCQDPDSA-N 0 0 287.771 5.011 50 30 CKEARN CCCCCCCCOc1ccc2ccccc2c1Cl ZINC000100910969 567939315 /nfs/dbraw/zinc/93/93/15/567939315.db2.gz IULRWTCZWDFYSH-UHFFFAOYSA-N 0 0 290.834 6.233 50 30 CKEARN CCCCCCCCCCC(=O)CCCCCCCC ZINC000100911866 567936985 /nfs/dbraw/zinc/93/69/85/567936985.db2.gz GDEBLWVCYHWUDN-UHFFFAOYSA-N 0 0 282.512 6.837 50 30 CKEARN CCCCCCCCCC(=O)Nc1cccc2ccccc21 ZINC000100925345 566918856 /nfs/dbraw/zinc/91/88/56/566918856.db2.gz AJYHKRMOCFCXGY-UHFFFAOYSA-N 0 0 297.442 5.919 50 30 CKEARN CCCCCCCCCC(=O)CCCCCCCC ZINC000100937566 567217357 /nfs/dbraw/zinc/21/73/57/567217357.db2.gz RPUZRNKKZZATGV-UHFFFAOYSA-N 0 0 268.485 6.447 50 30 CKEARN CCCCCCCCCCCCCCCCCC(N)=S ZINC000100972680 566919087 /nfs/dbraw/zinc/91/90/87/566919087.db2.gz ABSPEUZJEHJGSM-UHFFFAOYSA-N 0 0 299.568 6.534 50 30 CKEARN CCCCCCCCCCCCCc1cc[n+]([O-])cc1 ZINC000100988637 520007869 /nfs/dbraw/zinc/00/78/69/520007869.db2.gz JGUZOCJCNMVJHU-UHFFFAOYSA-N 0 0 277.452 5.174 50 30 CKEARN C=CCCCCCCCCC(=O)OCCCCCCC ZINC000100990453 567218040 /nfs/dbraw/zinc/21/80/40/567218040.db2.gz NLMOQNHZOQGLSZ-UHFFFAOYSA-N 0 0 282.468 5.807 50 30 CKEARN O/N=C(\CC12CC3CC(CC(C3)C1)C2)C1CCCCC1 ZINC000100999353 567914316 /nfs/dbraw/zinc/91/43/16/567914316.db2.gz HUXHITYMFPEDAB-HTXNQAPBSA-N 0 0 275.436 5.003 50 30 CKEARN CCCCCCCCCCCCCCCC(O)(CC)CC ZINC000101016256 566918700 /nfs/dbraw/zinc/91/87/00/566918700.db2.gz GNZKOWGRPARQKD-UHFFFAOYSA-N 0 0 298.555 7.019 50 30 CKEARN CCCCCCCCCCCCSCC(C)(C)O ZINC000101016400 566918473 /nfs/dbraw/zinc/91/84/73/566918473.db2.gz QSJLBLUZODFXAH-UHFFFAOYSA-N 0 0 274.514 5.411 50 30 CKEARN CCCCCCCCCCCCSCCCO ZINC000101016471 566919142 /nfs/dbraw/zinc/91/91/42/566919142.db2.gz DJZRNYGSFROBKY-UHFFFAOYSA-N 0 0 260.487 5.023 50 30 CKEARN CCCCCCCCCCCCSCC(=O)OCC ZINC000101016543 566918971 /nfs/dbraw/zinc/91/89/71/566918971.db2.gz UTAUTWBWOHOFPW-UHFFFAOYSA-N 0 0 288.497 5.204 50 30 CKEARN CCCCCCCCCCCCN(C)c1ccc(N)cc1 ZINC000101016648 567937188 /nfs/dbraw/zinc/93/71/88/567937188.db2.gz GEFYEMBZNPMICO-UHFFFAOYSA-N 0 0 290.495 5.626 50 30 CKEARN CCCCCCCCCCCCN(CC)c1ccccc1 ZINC000101016745 566918943 /nfs/dbraw/zinc/91/89/43/566918943.db2.gz XZJYVGRDKYPYRM-UHFFFAOYSA-N 0 0 289.507 6.434 50 30 CKEARN CCCCCCCCCCCCSCCCC ZINC000101020169 566918682 /nfs/dbraw/zinc/91/86/82/566918682.db2.gz BGSBXDJLUNXANY-UHFFFAOYSA-N 0 0 258.515 6.441 50 30 CKEARN CCCCCCCCCCCCCCOc1ccccc1 ZINC000101022838 566918645 /nfs/dbraw/zinc/91/86/45/566918645.db2.gz DOUTUROPSYUGRA-UHFFFAOYSA-N 0 0 290.491 6.767 50 30 CKEARN C(=N/c1ccc(-c2ccccc2)cc1)\c1ccccc1 ZINC000101030999 567890863 /nfs/dbraw/zinc/89/08/63/567890863.db2.gz WXZIDPUAURHXQI-HMMYKYKNSA-N 0 0 257.336 5.104 50 30 CKEARN CCCCCCCNC(=S)CCCCCCC ZINC000101092471 566918538 /nfs/dbraw/zinc/91/85/38/566918538.db2.gz LCGOXCMXHRTPLO-UHFFFAOYSA-N 0 0 257.487 5.234 50 30 CKEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(C)cc1 ZINC000101161148 567914603 /nfs/dbraw/zinc/91/46/03/567914603.db2.gz QXFQUVWMGFDEOO-IIIPZEARSA-N 0 0 285.774 5.340 50 30 CKEARN CCCCCCCCCNC(=O)CCCCCCCC ZINC000101171936 567217696 /nfs/dbraw/zinc/21/76/96/567217696.db2.gz UZONEQCWTVWIMI-UHFFFAOYSA-N 0 0 283.500 5.604 50 30 CKEARN CCCCCCCCCCCCCc1cccc[n+]1[O-] ZINC000101173284 567914689 /nfs/dbraw/zinc/91/46/89/567914689.db2.gz YHVMVRUQMJVYQR-UHFFFAOYSA-N 0 0 277.452 5.174 50 30 CKEARN CCCCCCCCCCCC[C@H](C#N)c1ccccc1 ZINC000101363820 567914841 /nfs/dbraw/zinc/91/48/41/567914841.db2.gz WTKWGWKBRCLEDE-HXUWFJFHSA-N 0 0 285.475 6.605 50 30 CKEARN CCCCCCCCCCCC[C@@H](C#N)c1ccccc1 ZINC000101363824 520013441 /nfs/dbraw/zinc/01/34/41/520013441.db2.gz WTKWGWKBRCLEDE-FQEVSTJZSA-N 0 0 285.475 6.605 50 30 CKEARN CCCCCCCCCCCC1=NCCCS1 ZINC000101364086 567914798 /nfs/dbraw/zinc/91/47/98/567914798.db2.gz JIIFNVFAJGZCLF-UHFFFAOYSA-N 0 0 255.471 5.443 50 30 CKEARN CCCCCCCSc1nnc(-c2ccc(C)cc2)o1 ZINC000101376806 567941112 /nfs/dbraw/zinc/94/11/12/567941112.db2.gz PZTAHIGXBQRSFZ-UHFFFAOYSA-N 0 0 290.432 5.108 50 30 CKEARN CCCCCCCCC(C)(O)CCCCCCCC ZINC000101450298 185740893 /nfs/dbraw/zinc/74/08/93/185740893.db2.gz QDTFUZUXUNQSMZ-UHFFFAOYSA-N 0 0 270.501 6.239 50 30 CKEARN Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1 ZINC000101671877 567914906 /nfs/dbraw/zinc/91/49/06/567914906.db2.gz VDSRBJZXQATJGL-HYARGMPZSA-N 0 0 297.357 5.449 50 30 CKEARN CCCCCCCCCCCC(=O)OCCCC(C)C ZINC000101683521 567914981 /nfs/dbraw/zinc/91/49/81/567914981.db2.gz IBYCEACZVUOBIV-UHFFFAOYSA-N 0 0 284.484 5.887 50 30 CKEARN CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000101714871 185755490 /nfs/dbraw/zinc/75/54/90/185755490.db2.gz GYDMBTYTWYNRGO-UHFFFAOYSA-N 0 0 290.169 5.035 50 30 CKEARN C#CC#CCCCCCCCCCCCCCCCC ZINC000102141617 185770786 /nfs/dbraw/zinc/77/07/86/185770786.db2.gz XPXSKYOUTDBHPI-UHFFFAOYSA-N 0 0 274.492 6.494 50 30 CKEARN CCCCCCCC/C=C/[C@@H]1CCCCCCC(=O)O1 ZINC000102264612 519967881 /nfs/dbraw/zinc/96/78/81/519967881.db2.gz IDOOWUVOVPAOHC-GWKQRERASA-N 0 0 280.452 5.559 50 30 CKEARN CCCCCCCC/C=C/[C@H]1CCCCCCC(=O)O1 ZINC000102264616 566919654 /nfs/dbraw/zinc/91/96/54/566919654.db2.gz IDOOWUVOVPAOHC-WKOYGUFESA-N 0 0 280.452 5.559 50 30 CKEARN CCCCCCC/C=N/N=C/CCCCCCC ZINC000102313075 566919882 /nfs/dbraw/zinc/91/98/82/566919882.db2.gz NRJXJBAIZQUUJC-YTEMWHBBSA-N 0 0 252.446 5.764 50 30 CKEARN CCCCCCCCCC/N=C(/C)c1ccccc1O ZINC000102314031 567218723 /nfs/dbraw/zinc/21/87/23/567218723.db2.gz 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ZXJZTUMXRTWXMP-UHFFFAOYSA-N 0 0 282.811 5.282 50 30 CKEARN C=C(CC(=O)CC(C)(C)c1ccccc1)c1cccs1 ZINC000103609274 567915624 /nfs/dbraw/zinc/91/56/24/567915624.db2.gz OXNWDHGRURWTFP-WYMLVPIESA-N 0 0 284.424 5.088 50 30 CKEARN COc1ccc(Cl)cc1/C=N\c1ccc(C)c(Cl)c1 ZINC000103731519 185856558 /nfs/dbraw/zinc/85/65/58/185856558.db2.gz OKCUJJCFKXLRJQ-NVMNQCDNSA-N 0 0 294.181 5.061 50 30 CKEARN Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccc(C)cc1 ZINC000103750503 185857510 /nfs/dbraw/zinc/85/75/10/185857510.db2.gz OYUISRBWMZNXAU-KGENOOAVSA-N 0 0 288.394 5.153 50 30 CKEARN CCc1ccc(C(=O)C=CNc2ccccc2C(C)C)cc1 ZINC000103847578 567943240 /nfs/dbraw/zinc/94/32/40/567943240.db2.gz JUBFETVAFLFOOG-YPKPFQOOSA-N 0 0 293.410 5.181 50 30 CKEARN C/C(=C/C(=O)CC(C)(C)c1ccccc1)c1ccccc1 ZINC000103939512 567943385 /nfs/dbraw/zinc/94/33/85/567943385.db2.gz MHLAPFZUHWRUJR-PEZBUJJGSA-N 0 0 278.395 5.027 50 30 CKEARN O=C(C=C(Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000104145702 567943530 /nfs/dbraw/zinc/94/35/30/567943530.db2.gz HMISYHGFKCQJIH-CAPFRKAQSA-N 0 0 299.373 5.023 50 30 CKEARN O=C1C=C(Nc2cccc(Cl)c2)C[C@H](c2ccco2)C1 ZINC000104158214 567943452 /nfs/dbraw/zinc/94/34/52/567943452.db2.gz HKUNVRREJFOCJN-WMEZLHQCSA-N 0 0 287.746 5.025 50 30 CKEARN O=C1C=C(Nc2cccc(Cl)c2)C[C@@H](c2ccco2)C1 ZINC000104158218 567943471 /nfs/dbraw/zinc/94/34/71/567943471.db2.gz HKUNVRREJFOCJN-GMVXBXSFSA-N 0 0 287.746 5.025 50 30 CKEARN CCCCCCCCCCCCC[C@@H]1CCC(=O)O1 ZINC000104845905 567943827 /nfs/dbraw/zinc/94/38/27/567943827.db2.gz ZZKHCCCWEVWBPD-MRXNPFEDSA-N 0 0 268.441 5.393 50 30 CKEARN C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 ZINC000104878293 567944047 /nfs/dbraw/zinc/94/40/47/567944047.db2.gz IGGWKHQYMAJOHK-LERVOYGESA-N 0 0 290.491 5.743 50 30 CKEARN CC(C)(C)C(=O)C=CNc1ccccc1Oc1ccccc1 ZINC000104934221 567944083 /nfs/dbraw/zinc/94/40/83/567944083.db2.gz IFNKLZGQGVZARU-YPKPFQOOSA-N 0 0 295.382 5.020 50 30 CKEARN CS/C(CC(C)(C)C)=N/C12CC3CC(CC(C3)C1)C2 ZINC000104972113 567944182 /nfs/dbraw/zinc/94/41/82/567944182.db2.gz SQXZWQYIZWYDHS-OBGWFSINSA-N 0 0 279.493 5.153 50 30 CKEARN Clc1nc2ccccc2cc1/C=N\C1CCCCCC1 ZINC000105771013 327242175 /nfs/dbraw/zinc/24/21/75/327242175.db2.gz UWSMLSMWSQUFEH-UNOMPAQXSA-N 0 0 286.806 5.030 50 30 CKEARN Cc1ccc2cc(/C=C\C#Cc3ccccc3)ccc2c1 ZINC000108404746 570294807 /nfs/dbraw/zinc/29/48/07/570294807.db2.gz OMGSLENLIOUICE-POHAHGRESA-N 0 0 268.359 5.213 50 30 CKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]21CO1 ZINC000118916237 570237701 /nfs/dbraw/zinc/23/77/01/570237701.db2.gz ANNNCUHEIXOQTD-LFGUEBOJSA-N 0 0 288.475 5.188 50 30 CKEARN N#CC/C=C1\c2ccccc2C=Cc2ccc(Cl)cc21 ZINC000137603453 570349708 /nfs/dbraw/zinc/34/97/08/570349708.db2.gz QKYNJDQNBWCSOR-UBKPWBPPSA-N 0 0 277.754 5.169 50 30 CKEARN Cc1cc(C)cc(C#C/C=C\c2ccc3ccccc3c2)c1 ZINC000169615696 566993519 /nfs/dbraw/zinc/99/35/19/566993519.db2.gz FHSVUPJNTGIGRL-CLTKARDFSA-N 0 0 282.386 5.522 50 30 CKEARN C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1 ZINC000169982870 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