smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21 ZINC000000027257 563211109 /nfs/dbraw/zinc/21/11/09/563211109.db2.gz BAJBXBAQQMKCAY-UHFFFAOYSA-N 0 0 310.466 5.225 50 30 DKEARN Cc1cc(C)c(C#N)c(Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000000032856 180672443 /nfs/dbraw/zinc/67/24/43/180672443.db2.gz KATMQNZVRXXOHI-UHFFFAOYSA-N 0 0 315.376 5.106 50 30 DKEARN N#Cc1ccc(-c2cccs2)nc1SCCc1ccccc1 ZINC000000033194 563926458 /nfs/dbraw/zinc/92/64/58/563926458.db2.gz QYZDYCLBYZMQCJ-UHFFFAOYSA-N 0 0 322.458 5.017 50 30 DKEARN O=C1c2ccccc2S/C1=C/c1ccccc1C(F)(F)F ZINC000000033200 563506399 /nfs/dbraw/zinc/50/63/99/563506399.db2.gz ZQYTTXKMVYDQAC-NTEUORMPSA-N 0 0 306.308 5.035 50 30 DKEARN Cc1cc(-c2ccccc2)nc(SCc2ccccc2)c1C#N ZINC000000034743 180673270 /nfs/dbraw/zinc/67/32/70/180673270.db2.gz KDKGFTOVSZSDHN-UHFFFAOYSA-N 0 0 316.429 5.221 50 30 DKEARN CCOc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1 ZINC000000043113 520847576 /nfs/dbraw/zinc/84/75/76/520847576.db2.gz SLPQOTDLSRIWMG-LFYBBSHMSA-N 0 0 318.825 5.071 50 30 DKEARN N#Cc1cc(Oc2ccccc2)c(Oc2ccccc2)cc1C#N ZINC000000044896 563926454 /nfs/dbraw/zinc/92/64/54/563926454.db2.gz WLHHJDXXVXXPPI-UHFFFAOYSA-N 0 0 312.328 5.015 50 30 DKEARN CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000045930 563211693 /nfs/dbraw/zinc/21/16/93/563211693.db2.gz DYNQVZAMMWAOMJ-RCCKNPSSSA-N 0 0 318.445 5.903 50 30 DKEARN Cc1c(Cl)cccc1/N=C/c1ccc(Br)s1 ZINC000000046119 563211658 /nfs/dbraw/zinc/21/16/58/563211658.db2.gz KSMBYCYPEOBNER-VIZOYTHASA-N 0 0 314.635 5.223 50 30 DKEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1 ZINC000000046133 563211660 /nfs/dbraw/zinc/21/16/60/563211660.db2.gz STULDEFDOODCSZ-XSFVSMFZSA-N 0 0 318.332 5.138 50 30 DKEARN O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc3ccccc32)c1 ZINC000000046141 563211659 /nfs/dbraw/zinc/21/16/59/563211659.db2.gz NOJGRAVBEBYOIM-YBFXNURJSA-N 0 0 310.740 5.152 50 30 DKEARN N#Cc1c(=S)[nH]c(-c2ccccc2)cc1-c1ccc(Cl)cc1 ZINC000000046242 563609648 /nfs/dbraw/zinc/60/96/48/563609648.db2.gz FKCCQSNAFVJBSN-UHFFFAOYSA-N 0 0 322.820 5.229 50 30 DKEARN Cc1ccsc1/C=N/c1ccc(/N=C/c2sccc2C)cc1 ZINC000000047181 180676964 /nfs/dbraw/zinc/67/69/64/180676964.db2.gz WFGVOXRLPCPLOD-AYKLPDECSA-N 0 0 324.474 5.928 50 30 DKEARN Cc1ccccc1/C=N/c1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000000047483 563211906 /nfs/dbraw/zinc/21/19/06/563211906.db2.gz ZMPRLQTVIWRJEA-KGENOOAVSA-N 0 0 316.360 5.321 50 30 DKEARN Clc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000000047884 563211856 /nfs/dbraw/zinc/21/18/56/563211856.db2.gz SCZRAMFTTQDHDL-HYARGMPZSA-N 0 0 321.807 5.670 50 30 DKEARN O=C1/C(=C/C=C/c2ccco2)CCC/C1=C/C=C/c1ccco1 ZINC000000048354 563211806 /nfs/dbraw/zinc/21/18/06/563211806.db2.gz SHPLADCLSRWYLI-PHOYRZJASA-N 0 0 306.361 5.205 50 30 DKEARN CC(C)(C)C1CCC(=NOC(=O)c2ccc(Cl)cc2)CC1 ZINC000000049036 563512670 /nfs/dbraw/zinc/51/26/70/563512670.db2.gz CZOJSVPRSWLQGK-UHFFFAOYSA-N 0 0 307.821 5.089 50 30 DKEARN COc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1Cl ZINC000000049823 563211828 /nfs/dbraw/zinc/21/18/28/563211828.db2.gz YCMPFWXCUUAZNL-QGMBQPNBSA-N 0 0 314.599 5.406 50 30 DKEARN Cc1ccc2nc(/N=C/c3ccc(Cl)cc3Cl)sc2c1 ZINC000000050180 563514146 /nfs/dbraw/zinc/51/41/46/563514146.db2.gz OUYBBJWIQHIUFI-QGMBQPNBSA-N 0 0 321.232 5.662 50 30 DKEARN Clc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000000050742 180678186 /nfs/dbraw/zinc/67/81/86/180678186.db2.gz PCORQFIKYMVRDK-HYARGMPZSA-N 0 0 321.807 5.670 50 30 DKEARN CSc1nc2ccc(/N=C/c3cccc(Cl)c3)cc2s1 ZINC000000051963 180678956 /nfs/dbraw/zinc/67/89/56/180678956.db2.gz AUATUVRJLKKLCB-RQZCQDPDSA-N 0 0 318.854 5.422 50 30 DKEARN Cc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1Cl ZINC000000054392 563515082 /nfs/dbraw/zinc/51/50/82/563515082.db2.gz VZKOPUSVKDQXRO-UHFFFAOYSA-N 0 0 323.248 5.169 50 30 DKEARN Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000000056224 180680028 /nfs/dbraw/zinc/68/00/28/180680028.db2.gz LEESTIWPYSJNOH-CNHKJKLMSA-N 0 0 309.221 5.294 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1Cl ZINC000000059980 563212245 /nfs/dbraw/zinc/21/22/45/563212245.db2.gz GNEXTDHFLVKHPG-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN Clc1ccc(/N=C/c2ccc3ccccc3c2)cc1Cl ZINC000000060570 563517074 /nfs/dbraw/zinc/51/70/74/563517074.db2.gz JXNITQIDDSXAGQ-RGVLZGJSSA-N 0 0 300.188 5.897 50 30 DKEARN Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000000061245 563878752 /nfs/dbraw/zinc/87/87/52/563878752.db2.gz LTRXHTNIQLGEJM-KEBDBYFISA-N 0 0 316.187 5.603 50 30 DKEARN Oc1ccc2ccccc2c1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000061247 563212147 /nfs/dbraw/zinc/21/21/47/563212147.db2.gz SFMATYCRGKODHP-KEBDBYFISA-N 0 0 316.187 5.603 50 30 DKEARN Cc1cc(O)c(/C=N/c2ccc(Cl)cc2C)c(C)c1Cl ZINC000000061765 563516543 /nfs/dbraw/zinc/51/65/43/563516543.db2.gz QNQZGYJEYWPOHF-UFWORHAWSA-N 0 0 308.208 5.375 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1ccc(Cl)cc1Cl ZINC000000062064 180680740 /nfs/dbraw/zinc/68/07/40/180680740.db2.gz QIAHQNWKYORNKX-AUWJEWJLSA-N 0 0 307.201 5.323 50 30 DKEARN Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(O)c1 ZINC000000062193 563212470 /nfs/dbraw/zinc/21/24/70/563212470.db2.gz GMLONJAXLBSQDB-HYARGMPZSA-N 0 0 317.388 5.030 50 30 DKEARN Cc1ccc(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1C ZINC000000062938 563516562 /nfs/dbraw/zinc/51/65/62/563516562.db2.gz QDRIEIIAWTUBPJ-UDWIEESQSA-N 0 0 320.348 5.222 50 30 DKEARN Cc1ccccc1CSc1nc(-c2cccs2)ccc1C#N ZINC000000062991 563926492 /nfs/dbraw/zinc/92/64/92/563926492.db2.gz WWXSWWBAZMRKPE-UHFFFAOYSA-N 0 0 322.458 5.283 50 30 DKEARN Cc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1 ZINC000000062992 563516886 /nfs/dbraw/zinc/51/68/86/563516886.db2.gz QWNKIBJLEZJJKH-UHFFFAOYSA-N 0 0 322.458 5.283 50 30 aggregator DKEARN Cc1ccc(CSc2nc(-c3cccs3)ccc2C#N)cc1 ZINC000000062993 563926390 /nfs/dbraw/zinc/92/63/90/563926390.db2.gz ZYMQYFITHWPSRJ-UHFFFAOYSA-N 0 0 322.458 5.283 50 30 DKEARN O=[N+]([O-])c1cc(/N=C/c2ccc3ccccc3c2)ccc1Cl ZINC000000065115 563212404 /nfs/dbraw/zinc/21/24/04/563212404.db2.gz RSPHWDGUZHZIFE-YBFXNURJSA-N 0 0 310.740 5.152 50 30 DKEARN Brc1ccc(/C=N/c2cccc3ccccc32)s1 ZINC000000065293 563212552 /nfs/dbraw/zinc/21/25/52/563212552.db2.gz MRIZNCIUXMDJKU-LICLKQGHSA-N 0 0 316.223 5.414 50 30 DKEARN COc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1C ZINC000000065304 563212523 /nfs/dbraw/zinc/21/25/23/563212523.db2.gz ZWJLXZIDJDDYPY-CIAFOILYSA-N 0 0 309.796 5.561 50 30 DKEARN COc1ccc(/C=N/c2cccc(Cl)c2C)c2ccccc12 ZINC000000065530 563212336 /nfs/dbraw/zinc/21/23/36/563212336.db2.gz JFJCIYPECFZCPP-CIAFOILYSA-N 0 0 309.796 5.561 50 30 DKEARN Cc1ccc(/N=C/c2ccccc2OCc2ccccc2)c(O)c1 ZINC000000065593 525967567 /nfs/dbraw/zinc/96/75/67/525967567.db2.gz KAUDRZWNJVWMDN-HYARGMPZSA-N 0 0 317.388 5.030 50 30 DKEARN CCOc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000065637 180681876 /nfs/dbraw/zinc/68/18/76/180681876.db2.gz CJWWHZALLIQIJA-CJLVFECKSA-N 0 0 317.388 5.628 50 30 DKEARN Cc1[nH]c2ccccc2c1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000065652 180681859 /nfs/dbraw/zinc/68/18/59/180681859.db2.gz BCVVEMAHGPKESH-DJKKODMXSA-N 0 0 303.192 5.534 50 30 DKEARN COc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000000065724 523467337 /nfs/dbraw/zinc/46/73/37/523467337.db2.gz OIBCEGGBDUQASW-PXLXIMEGSA-N 0 0 317.388 5.025 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3cccc(C#N)c3)ccc21 ZINC000000065795 563212426 /nfs/dbraw/zinc/21/24/26/563212426.db2.gz YUMAFKWHPDORQX-BUVRLJJBSA-N 0 0 323.399 5.437 50 30 DKEARN CCOc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000065817 563212343 /nfs/dbraw/zinc/21/23/43/563212343.db2.gz HMUAAAJNDIRWDV-CJLVFECKSA-N 0 0 316.404 5.580 50 30 DKEARN CSc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000000066141 563212362 /nfs/dbraw/zinc/21/23/62/563212362.db2.gz MIVDFDQDGWBWGK-VXLYETTFSA-N 0 0 311.328 5.058 50 30 DKEARN CC(=O)Nc1ccc(C)c(/N=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000000067012 563212763 /nfs/dbraw/zinc/21/27/63/563212763.db2.gz LMVJYSAVKFKKQS-DJKKODMXSA-N 0 0 321.207 5.011 50 30 DKEARN O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C/c1ccc(F)cc1 ZINC000000067751 563212916 /nfs/dbraw/zinc/21/29/16/563212916.db2.gz STPNBQOTKFPYEG-RFTYBOQRSA-N 0 0 310.343 5.185 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000000069746 180683409 /nfs/dbraw/zinc/68/34/09/180683409.db2.gz YGKYYEMKVOMDJF-ZSOIEALJSA-N 0 0 307.201 5.323 50 30 DKEARN Cc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C ZINC000000072613 563213577 /nfs/dbraw/zinc/21/35/77/563213577.db2.gz FERKIZIAWOGEJR-UDWIEESQSA-N 0 0 320.348 5.222 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1cc3ccccc3s1)CCCC2 ZINC000000074397 563522452 /nfs/dbraw/zinc/52/24/52/563522452.db2.gz QGKFLLCWYVSFHW-RGVLZGJSSA-N 0 0 322.458 5.464 50 30 DKEARN Cc1cc(C)c(C#N)c(SCc2c(C)c(C)c(C)c(C)c2C)n1 ZINC000000075004 563926642 /nfs/dbraw/zinc/92/66/42/563926642.db2.gz IUZUTVTWROJTBO-UHFFFAOYSA-N 0 0 324.493 5.405 50 30 DKEARN CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N ZINC000000075845 563618313 /nfs/dbraw/zinc/61/83/13/563618313.db2.gz HLLNKDNDZXVPRD-UHFFFAOYSA-N 0 0 308.431 5.071 50 30 DKEARN CC1=C(N=Nc2nc(-c3ccccc3)cs2)CC[C@@H]2CCCC12 ZINC000000080042 563214527 /nfs/dbraw/zinc/21/45/27/563214527.db2.gz LNHZDARYSGKXNW-HGNXGAGXSA-N 0 0 323.465 5.488 50 30 DKEARN CC1=C(N=Nc2nc(-c3ccccc3)cs2)CC[C@H]2CCCC12 ZINC000000080047 563214485 /nfs/dbraw/zinc/21/44/85/563214485.db2.gz LNHZDARYSGKXNW-LQFHHUIYSA-N 0 0 323.465 5.488 50 30 DKEARN O=C1c2ccccc2O[C@@H](c2ccccc2)/C1=C/c1cccs1 ZINC000000084858 180687790 /nfs/dbraw/zinc/68/77/90/180687790.db2.gz SOZDMJDHJAWHMK-NXNYUAIASA-N 0 0 318.397 5.148 50 30 DKEARN CC(C)Sc1nc(Cl)c(SC(C)C)c(C#N)c1Cl ZINC000000091579 563528437 /nfs/dbraw/zinc/52/84/37/563528437.db2.gz KFQREVNKMAOYBU-UHFFFAOYSA-N 0 0 321.298 5.261 50 30 DKEARN C=CCn1c2ccccc2nc1COc1cc(C)ccc1C(C)C ZINC000000092266 519267442 /nfs/dbraw/zinc/26/74/42/519267442.db2.gz WCCBEKJUZHVKSE-UHFFFAOYSA-N 0 0 320.436 5.233 50 30 DKEARN COc1ccc(-c2cc(-c3cccs3)[nH]c(=S)c2C#N)cc1 ZINC000000093830 180690286 /nfs/dbraw/zinc/69/02/86/180690286.db2.gz JYDSLBOPRIDHBV-UHFFFAOYSA-N 0 0 324.430 5.020 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(O)cc3)ccc21 ZINC000000095687 563216467 /nfs/dbraw/zinc/21/64/67/563216467.db2.gz ULKOAQZZBLLKFJ-HYARGMPZSA-N 0 0 314.388 5.271 50 30 DKEARN Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C)s3)cc2)s1 ZINC000000095808 563216279 /nfs/dbraw/zinc/21/62/79/563216279.db2.gz OUUHVWPGOBIQIZ-AYKLPDECSA-N 0 0 324.474 5.928 50 30 DKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 ZINC000000096021 563216412 /nfs/dbraw/zinc/21/64/12/563216412.db2.gz ZJARLKAFNKOPSF-LDADJPATSA-N 0 0 324.361 5.199 50 30 DKEARN O=C(c1ccccc1)c1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000000096041 563216561 /nfs/dbraw/zinc/21/65/61/563216561.db2.gz KJEQWBYLLJNZAJ-BUVRLJJBSA-N 0 0 324.383 5.150 50 30 DKEARN CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000000096144 563216208 /nfs/dbraw/zinc/21/62/08/563216208.db2.gz JVFOQRDVBQWKRB-RGVLZGJSSA-N 0 0 320.219 5.727 50 30 DKEARN Cc1oc(/N=C/c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C#N ZINC000000102547 563217445 /nfs/dbraw/zinc/21/74/45/563217445.db2.gz AKZHHYZWTZWZPI-FOKLQQMPSA-N 0 0 322.314 5.156 50 30 DKEARN Cc1ccc(C)n1-c1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000000107661 563218245 /nfs/dbraw/zinc/21/82/45/563218245.db2.gz GGEQEOJWHLPTLV-FYJGNVAPSA-N 0 0 308.812 5.498 50 30 DKEARN Clc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1 ZINC000000108133 180695981 /nfs/dbraw/zinc/69/59/81/180695981.db2.gz DAISRESGEXRIHB-LICLKQGHSA-N 0 0 303.839 5.881 50 30 DKEARN Clc1ccc(/C=N/Cc2ccc(-c3cccs3)s2)cc1 ZINC000000108407 563218859 /nfs/dbraw/zinc/21/88/59/563218859.db2.gz IOBYMUQNZTVNDF-VCHYOVAHSA-N 0 0 317.866 5.749 50 30 DKEARN Cc1nc(SCc2ccc(Cl)cc2)c(C#N)c(C)c1Cl ZINC000000109046 563570241 /nfs/dbraw/zinc/57/02/41/563570241.db2.gz IRXQFHLOCRPUTH-UHFFFAOYSA-N 0 0 323.248 5.169 50 30 DKEARN CSc1ccc(/C=N/c2ccc(Cl)cc2Cl)s1 ZINC000000109267 563218503 /nfs/dbraw/zinc/21/85/03/563218503.db2.gz YSJUYOOLUXCBJO-VIZOYTHASA-N 0 0 302.251 5.527 50 30 DKEARN FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000000110817 190611851 /nfs/dbraw/zinc/61/18/51/190611851.db2.gz QUGNBAJYAOSMCW-DNTJNYDQSA-N 0 0 318.125 5.763 50 30 DKEARN Brc1ccc(/C=N\c2cccc3ccccc32)cc1 ZINC000000121146 563219834 /nfs/dbraw/zinc/21/98/34/563219834.db2.gz ZKTOXVZLKHNPHC-UNOMPAQXSA-N 0 0 310.194 5.353 50 30 DKEARN CSc1scc(-c2cc(Cl)cc(Cl)c2)c1C#N ZINC000000124979 180701284 /nfs/dbraw/zinc/70/12/84/180701284.db2.gz WGONNJUSDZIEGO-UHFFFAOYSA-N 0 0 300.235 5.315 50 30 DKEARN C=CCC(CC=C)(NC(=S)Nc1ccccc1)c1ccccc1 ZINC000000125486 563840552 /nfs/dbraw/zinc/84/05/52/563840552.db2.gz OEVWBFKEWJMHPJ-UHFFFAOYSA-N 0 0 322.477 5.021 50 30 DKEARN CSC(=CC(=O)c1sc2scc(C)c2c1C)SC ZINC000000126025 563221091 /nfs/dbraw/zinc/22/10/91/563221091.db2.gz VIFRAQAYRDAJCR-UHFFFAOYSA-N 0 0 314.522 5.330 50 30 DKEARN Cc1c(C#N)c(Sc2ccccc2Cl)nc2ccccc12 ZINC000000127888 563926630 /nfs/dbraw/zinc/92/66/30/563926630.db2.gz XAYUERGUQUQSMX-UHFFFAOYSA-N 0 0 310.809 5.220 50 30 DKEARN O=C1CCCC2=C1[C@@H](c1ccco1)Nc1ccc3ccccc3c12 ZINC000000128596 563221003 /nfs/dbraw/zinc/22/10/03/563221003.db2.gz XBYFNXHXLBSRSE-OAQYLSRUSA-N 0 0 315.372 5.106 50 30 DKEARN O=C1CCCC2=C1[C@H](c1ccco1)Nc1ccc3ccccc3c12 ZINC000000128597 563221071 /nfs/dbraw/zinc/22/10/71/563221071.db2.gz XBYFNXHXLBSRSE-NRFANRHFSA-N 0 0 315.372 5.106 50 30 DKEARN CC(C)c1ccccc1/N=C/c1cc(Br)ccc1O ZINC000000130743 563221507 /nfs/dbraw/zinc/22/15/07/563221507.db2.gz FJUSJOATGVIQLS-VCHYOVAHSA-N 0 0 318.214 5.029 50 30 DKEARN Cc1ccc(C(=O)/C=C/Sc2cc(Cl)ccc2Cl)cc1 ZINC000000133703 180704234 /nfs/dbraw/zinc/70/42/34/180704234.db2.gz MEHLURUWFDXKKU-CMDGGOBGSA-N 0 0 323.244 5.791 50 30 DKEARN O=C(/C=C/Sc1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000000134194 527599779 /nfs/dbraw/zinc/59/97/79/527599779.db2.gz ORVCXHJBSWIPSI-OUKQBFOZSA-N 0 0 324.832 5.982 50 30 DKEARN Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)s1 ZINC000000136730 563222422 /nfs/dbraw/zinc/22/24/22/563222422.db2.gz QEGJLRIARJEIPG-DEDYPNTBSA-N 0 0 320.417 5.059 50 30 DKEARN O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@H](c2ccco2)C1 ZINC000000139999 180705247 /nfs/dbraw/zinc/70/52/47/180705247.db2.gz HHIUYTQTWJYMAB-JTQLQIEISA-N 0 0 322.191 5.029 50 30 DKEARN O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@@H](c2ccco2)C1 ZINC000000140005 563222894 /nfs/dbraw/zinc/22/28/94/563222894.db2.gz HHIUYTQTWJYMAB-SNVBAGLBSA-N 0 0 322.191 5.029 50 30 DKEARN N#Cc1c(-c2cccs2)oc(-n2cccc2)c1-c1cccs1 ZINC000000140997 563637754 /nfs/dbraw/zinc/63/77/54/563637754.db2.gz ZTASAJFNUINKNP-UHFFFAOYSA-N 0 0 322.414 5.399 50 30 DKEARN CSC(=CC(=O)c1ccc(Oc2ccccc2)cc1)SC ZINC000000143024 525286926 /nfs/dbraw/zinc/28/69/26/525286926.db2.gz UEXLDWFUJGYMIM-UHFFFAOYSA-N 0 0 316.447 5.229 50 30 DKEARN CC(C)c1ccc(/N=C/c2ccccc2O)c(Br)c1 ZINC000000145512 563223883 /nfs/dbraw/zinc/22/38/83/563223883.db2.gz NVDPWTJYBMQAEK-VCHYOVAHSA-N 0 0 318.214 5.029 50 30 DKEARN CC1(C)CC(=O)C=C(Sc2nc3cc(Cl)ccc3s2)C1 ZINC000000161110 563225784 /nfs/dbraw/zinc/22/57/84/563225784.db2.gz IORJOKCIHBBZIJ-UHFFFAOYSA-N 0 0 323.870 5.315 50 30 DKEARN CC(=NOC(=O)Nc1ccccc1)c1sc2ccccc2c1C ZINC000000172316 563227240 /nfs/dbraw/zinc/22/72/40/563227240.db2.gz GHYSSHUTYYSGAR-DEDYPNTBSA-N 0 0 324.405 5.182 50 30 DKEARN O=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000000173996 563227991 /nfs/dbraw/zinc/22/79/91/563227991.db2.gz GKRVHWMNNURUFH-MDZDMXLPSA-N 0 0 309.217 5.482 50 30 DKEARN CCc1ccc(C(=O)/C=C/Sc2ccc(Cl)cc2)cc1 ZINC000000174235 523877265 /nfs/dbraw/zinc/87/72/65/523877265.db2.gz FGXNSGNKVHRCRC-VAWYXSNFSA-N 0 0 302.826 5.391 50 30 DKEARN C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000000180656 563575722 /nfs/dbraw/zinc/57/57/22/563575722.db2.gz OBOHIGXSHXCKRO-UHFFFAOYSA-N 0 0 306.434 5.465 50 30 DKEARN CCSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N ZINC000000196606 180722481 /nfs/dbraw/zinc/72/24/81/180722481.db2.gz GZTZBJXDIDDANB-UHFFFAOYSA-N 0 0 322.458 5.461 50 30 DKEARN N#Cc1cc2oc3ccccc3c3ccccc3oc2cc1C#N ZINC000000197763 180722434 /nfs/dbraw/zinc/72/24/34/180722434.db2.gz PVFZLUYQKODDBZ-UHFFFAOYSA-N 0 0 310.312 5.200 50 30 DKEARN C=CCc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccccc1 ZINC000000205981 563578157 /nfs/dbraw/zinc/57/81/57/563578157.db2.gz RUGCWBUAQZRJAO-UHFFFAOYSA-N 0 0 316.356 5.243 50 30 DKEARN Cc1ccsc1/C=C1\CC/C(=C/c2sccc2C)C1=O ZINC000000214429 563614443 /nfs/dbraw/zinc/61/44/43/563614443.db2.gz XKCBZCGKBJNAPF-ZKLMZBBOSA-N 0 0 300.448 5.256 50 30 DKEARN Cc1ccsc1/C=C1\CCC/C(=C/c2sccc2C)C1=O ZINC000000214437 563230929 /nfs/dbraw/zinc/23/09/29/563230929.db2.gz CTZDSUQWKVOBMC-YCRUPXPOSA-N 0 0 314.475 5.646 50 30 DKEARN CC1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 ZINC000000214549 563578548 /nfs/dbraw/zinc/57/85/48/563578548.db2.gz ZHDAXGCYNXSIAE-PWDIZTEBSA-N 0 0 324.370 5.431 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1ccc2c(c1)oc1ccccc12 ZINC000000218167 563231727 /nfs/dbraw/zinc/23/17/27/563231727.db2.gz VPDQQJQLCZVITE-SRZZPIQSSA-N 0 0 321.763 5.696 50 30 DKEARN Oc1ccc(Cl)cc1/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000000220240 563579207 /nfs/dbraw/zinc/57/92/07/563579207.db2.gz SICNOJYBGRITJI-KEBDBYFISA-N 0 0 315.731 5.195 50 30 DKEARN Cc1cc(O)c(/C=N/c2ccc(F)c(Cl)c2)c(C)c1Cl ZINC000000224046 563579154 /nfs/dbraw/zinc/57/91/54/563579154.db2.gz PAQIYMKGVINHDL-FBCYGCLPSA-N 0 0 312.171 5.206 50 30 DKEARN Brc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000000224665 180731700 /nfs/dbraw/zinc/73/17/00/180731700.db2.gz IGBUMDRQIVVFFM-XDHOZWIPSA-N 0 0 310.194 5.353 50 30 DKEARN Cc1ccc(-c2ccccc2)c(Oc2cccc(C#N)c2C#N)c1 ZINC000000225746 180731950 /nfs/dbraw/zinc/73/19/50/180731950.db2.gz LXQHRZJPQAOFJX-UHFFFAOYSA-N 0 0 310.356 5.198 50 30 DKEARN COc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1Cl ZINC000000226443 563579978 /nfs/dbraw/zinc/57/99/78/563579978.db2.gz IROUHBXNATZCAQ-UFWORHAWSA-N 0 0 324.207 5.075 50 30 DKEARN Cc1cc(O)c(/C=N/c2cccc3ccccc32)c(C)c1Cl ZINC000000226446 563579738 /nfs/dbraw/zinc/57/97/38/563579738.db2.gz MUHXCWGARHNCNY-SRZZPIQSSA-N 0 0 309.796 5.566 50 30 DKEARN CC(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000000231368 563232313 /nfs/dbraw/zinc/23/23/13/563232313.db2.gz YFWNNPQWTMCUCT-CIAFOILYSA-N 0 0 308.450 5.373 50 30 DKEARN N#Cc1ccc(Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000000233158 563580203 /nfs/dbraw/zinc/58/02/03/563580203.db2.gz CPKKPRRBHRGPCV-UHFFFAOYSA-N 0 0 322.364 5.306 50 30 DKEARN Clc1ccc(/C=N/c2ccc3c(c2)[nH]c2ccccc23)cc1 ZINC000000236019 563232111 /nfs/dbraw/zinc/23/21/11/563232111.db2.gz XFIYCSJXXBHJSK-CIAFOILYSA-N 0 0 304.780 5.725 50 30 DKEARN O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3ccccc3)cc2)cc1 ZINC000000236816 563580614 /nfs/dbraw/zinc/58/06/14/563580614.db2.gz IJQHWDLCWZWVFK-XSFVSMFZSA-N 0 0 302.333 5.012 50 30 DKEARN C(=N/c1ccccc1)\c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000237996 563580411 /nfs/dbraw/zinc/58/04/11/563580411.db2.gz SJXWWYIQRJACGK-XQNSMLJCSA-N 0 0 323.399 5.290 50 30 DKEARN Cc1ccc(O)c(/N=C/c2ccc(-c3cccc(Cl)c3)o2)c1 ZINC000000243491 563581081 /nfs/dbraw/zinc/58/10/81/563581081.db2.gz XSTDLIAFMDHEBQ-RGVLZGJSSA-N 0 0 311.768 5.365 50 30 DKEARN O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@H]1C1CCCC1 ZINC000000247588 563581873 /nfs/dbraw/zinc/58/18/73/563581873.db2.gz IJIZPDDJBJFYIT-UKYUDJEDSA-N 0 0 308.343 5.258 50 30 DKEARN O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@@H]1C1CCCC1 ZINC000000247595 563581949 /nfs/dbraw/zinc/58/19/49/563581949.db2.gz IJIZPDDJBJFYIT-WSYSLRRZSA-N 0 0 308.343 5.258 50 30 DKEARN O=C1/C(=C/c2ccccc2Br)CC[C@H]1C1CCCC1 ZINC000000248002 563581966 /nfs/dbraw/zinc/58/19/66/563581966.db2.gz AUZMOPKQJSJHMR-GOFCXVBSSA-N 0 0 319.242 5.002 50 30 DKEARN O=C1/C(=C/c2ccccc2Br)CC[C@@H]1C1CCCC1 ZINC000000248014 563581740 /nfs/dbraw/zinc/58/17/40/563581740.db2.gz AUZMOPKQJSJHMR-ATGUSINASA-N 0 0 319.242 5.002 50 30 DKEARN O=C1/C(=C/c2cccc(Br)c2)CC[C@H]1C1CCCC1 ZINC000000248022 563581771 /nfs/dbraw/zinc/58/17/71/563581771.db2.gz FISNCXVKVOKPLG-DKGMDFAASA-N 0 0 319.242 5.002 50 30 DKEARN O=C1/C(=C/c2cccc(Br)c2)CC[C@@H]1C1CCCC1 ZINC000000248031 563581800 /nfs/dbraw/zinc/58/18/00/563581800.db2.gz FISNCXVKVOKPLG-HFQYIWAZSA-N 0 0 319.242 5.002 50 30 DKEARN Cc1c(Cl)cccc1/N=C/c1ccc(OC(F)(F)F)cc1 ZINC000000250831 563582220 /nfs/dbraw/zinc/58/22/20/563582220.db2.gz IUMCHHJQXXWSHA-AWQFTUOYSA-N 0 0 313.706 5.298 50 30 DKEARN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](C)c2ccccc2)c1 ZINC000000258272 180740011 /nfs/dbraw/zinc/74/00/11/180740011.db2.gz RYGXJUCRSHZWMB-INIZCTEOSA-N 0 0 322.452 5.015 50 30 DKEARN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H](C)c2ccccc2)c1 ZINC000000258275 563606833 /nfs/dbraw/zinc/60/68/33/563606833.db2.gz RYGXJUCRSHZWMB-MRXNPFEDSA-N 0 0 322.452 5.015 50 30 DKEARN CC1(C)CC(=O)C=C(Nc2ccccc2Oc2ccccc2)C1 ZINC000000260266 563234040 /nfs/dbraw/zinc/23/40/40/563234040.db2.gz TZKYDNZXJDEXSQ-UHFFFAOYSA-N 0 0 307.393 5.164 50 30 DKEARN Clc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1 ZINC000000271230 180744376 /nfs/dbraw/zinc/74/43/76/180744376.db2.gz CCBYKKLSEFQIIG-KGENOOAVSA-N 0 0 306.796 5.834 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3/N=C/c1ccc(F)cc1 ZINC000000273577 563584208 /nfs/dbraw/zinc/58/42/08/563584208.db2.gz QDHHTYQSCWZWEO-OZNZCJATSA-N 0 0 306.384 5.112 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3/N=C/c1ccc(F)cc1 ZINC000000273581 563584180 /nfs/dbraw/zinc/58/41/80/563584180.db2.gz QDHHTYQSCWZWEO-VVJWVBNBSA-N 0 0 306.384 5.112 50 30 DKEARN N#CCc1nc(-c2ccc(Sc3ccccc3)cc2)cs1 ZINC000000274031 180745016 /nfs/dbraw/zinc/74/50/16/180745016.db2.gz FWHRLJPSBIDMJE-UHFFFAOYSA-N 0 0 308.431 5.027 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(F)cc3)ccc21 ZINC000000282446 563584017 /nfs/dbraw/zinc/58/40/17/563584017.db2.gz GFYLWPOKNGJBTA-OEAKJJBVSA-N 0 0 316.379 5.704 50 30 DKEARN Fc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000000282881 563235906 /nfs/dbraw/zinc/23/59/06/563235906.db2.gz BZXCVGLWCINPCC-HYARGMPZSA-N 0 0 305.352 5.155 50 30 DKEARN O=[N+]([O-])c1cc(/C=N/c2cccc3ccccc32)ccc1Cl ZINC000000282999 180747501 /nfs/dbraw/zinc/74/75/01/180747501.db2.gz RXSFXDHDZKEVMT-YBFXNURJSA-N 0 0 310.740 5.152 50 30 DKEARN Clc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000000283055 180747582 /nfs/dbraw/zinc/74/75/82/180747582.db2.gz PIAREXMHXMSQMK-HYARGMPZSA-N 0 0 321.807 5.670 50 30 DKEARN Cc1ccc(-c2ccccc2)c(Oc2ccc(C#N)c(C#N)c2)c1 ZINC000000285299 563926749 /nfs/dbraw/zinc/92/67/49/563926749.db2.gz STTLWJJPBCJXPS-UHFFFAOYSA-N 0 0 310.356 5.198 50 30 DKEARN N#Cc1ccc(Oc2ccc(C3CCCCC3)cc2)cc1C#N ZINC000000285421 563926745 /nfs/dbraw/zinc/92/67/45/563926745.db2.gz VKKYBNOJKAYSPI-UHFFFAOYSA-N 0 0 302.377 5.270 50 30 DKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000286726 563235972 /nfs/dbraw/zinc/23/59/72/563235972.db2.gz GYZVQGLUUUNHAT-XSFVSMFZSA-N 0 0 317.348 5.089 50 30 DKEARN COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000286732 563236075 /nfs/dbraw/zinc/23/60/75/563236075.db2.gz UZHJNCXBIFZONK-RCCKNPSSSA-N 0 0 302.377 5.189 50 30 DKEARN Clc1ccccc1/C=N/c1ccc(Nc2ccccc2)cc1 ZINC000000286739 563235863 /nfs/dbraw/zinc/23/58/63/563235863.db2.gz JWLQLMOPCCZFPF-KGENOOAVSA-N 0 0 306.796 5.834 50 30 DKEARN Clc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000286741 563236015 /nfs/dbraw/zinc/23/60/15/563236015.db2.gz HJXJEJOFDNJFLI-KGENOOAVSA-N 0 0 306.796 5.834 50 30 DKEARN O=C1CCCC2=C1c1c(ccc3ccccc31)N[C@@H]2c1ccco1 ZINC000000288936 563236567 /nfs/dbraw/zinc/23/65/67/563236567.db2.gz XNWRZLDNZRUACS-NRFANRHFSA-N 0 0 315.372 5.106 50 30 DKEARN O=C1CCCC2=C1c1c(ccc3ccccc31)N[C@H]2c1ccco1 ZINC000000288940 180749030 /nfs/dbraw/zinc/74/90/30/180749030.db2.gz 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SNSFNYSCCLRXTP-UHFFFAOYSA-N 0 0 323.248 5.169 50 30 DKEARN O=C(C=CNc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 ZINC000000304373 563238636 /nfs/dbraw/zinc/23/86/36/563238636.db2.gz NJXFGMRWXBFVFA-CCEZHUSRSA-N 0 0 317.363 5.301 50 30 DKEARN O=C(C=CNc1cccc(F)c1)c1ccc(-c2ccccc2)cc1 ZINC000000304581 180753782 /nfs/dbraw/zinc/75/37/82/180753782.db2.gz AHBCHSRMNPZMNH-BUHFOSPRSA-N 0 0 317.363 5.301 50 30 DKEARN O=C(C=CNc1ccc(Oc2ccccc2)cc1)c1ccccc1 ZINC000000305472 527597715 /nfs/dbraw/zinc/59/77/15/527597715.db2.gz DZYOBZZMSCZGAY-FOCLMDBBSA-N 0 0 315.372 5.287 50 30 DKEARN O=C(C=CNc1ccccc1F)c1ccc(-c2ccccc2)cc1 ZINC000000305653 180753748 /nfs/dbraw/zinc/75/37/48/180753748.db2.gz XNNAHYMEVLQNBI-CCEZHUSRSA-N 0 0 317.363 5.301 50 30 DKEARN CC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 ZINC000000315431 563240278 /nfs/dbraw/zinc/24/02/78/563240278.db2.gz UBLWXKBLDSACDY-WOJGMQOQSA-N 0 0 310.418 5.051 50 30 DKEARN Cc1cc(C)cc(NC=CC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000000315657 180757293 /nfs/dbraw/zinc/75/72/93/180757293.db2.gz GREUPZNJQARSOG-AATRIKPKSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(C)C)c(OCCn2cc(C#N)c3ccccc32)c1 ZINC000000315797 563926726 /nfs/dbraw/zinc/92/67/26/563926726.db2.gz UFLVHUCLBULCFA-UHFFFAOYSA-N 0 0 318.420 5.024 50 30 DKEARN CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000000333671 180760534 /nfs/dbraw/zinc/76/05/34/180760534.db2.gz SVLOICMGJVRFED-UHFFFAOYSA-N 0 0 302.402 5.009 50 30 DKEARN O=C(/C=C/Sc1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000000340608 527599345 /nfs/dbraw/zinc/59/93/45/527599345.db2.gz CNAXULBUFBIAFJ-VAWYXSNFSA-N 0 0 323.442 5.299 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccc3ccccc31)C2 ZINC000000342455 563242801 /nfs/dbraw/zinc/24/28/01/563242801.db2.gz LULYCGDWRJMHSB-OWHUTSCVSA-N 0 0 321.420 5.199 50 30 DKEARN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2 ZINC000000343775 563242484 /nfs/dbraw/zinc/24/24/84/563242484.db2.gz NAFPDVNYVQKEFO-VAAOHHPTSA-N 0 0 323.267 5.615 50 30 DKEARN Cc1cccc(NC(=O)c2ccccc2N=C2CCCCC2)c1 ZINC000000348184 563243389 /nfs/dbraw/zinc/24/33/89/563243389.db2.gz WSZCLVBCPLGKEC-UHFFFAOYSA-N 0 0 306.409 5.284 50 30 DKEARN Cc1csc(/N=C/c2c3ccccc3cc3ccccc32)n1 ZINC000000349668 563243108 /nfs/dbraw/zinc/24/31/08/563243108.db2.gz AJWBNUABFSAIJF-RGVLZGJSSA-N 0 0 302.402 5.509 50 30 DKEARN C/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(Cl)cc1 ZINC000000349679 563243383 /nfs/dbraw/zinc/24/33/83/563243383.db2.gz KPNPFLWMTXFIDU-JAIQZWGSSA-N 0 0 314.841 5.293 50 30 DKEARN C=CCc1c(C)nc2c(Cl)cccc2c1Oc1ccccc1 ZINC000000353231 563590250 /nfs/dbraw/zinc/59/02/50/563590250.db2.gz JKIGCELBIANCRA-UHFFFAOYSA-N 0 0 309.796 5.717 50 30 DKEARN Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1F ZINC000000356335 563243745 /nfs/dbraw/zinc/24/37/45/563243745.db2.gz JNSHYKBHKBJMLI-OEAKJJBVSA-N 0 0 319.379 5.464 50 30 DKEARN Fc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1 ZINC000000361191 563245002 /nfs/dbraw/zinc/24/50/02/563245002.db2.gz IQPJAPUSGNNBTR-LPYMAVHISA-N 0 0 316.335 5.385 50 30 DKEARN Fc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000000361194 563244647 /nfs/dbraw/zinc/24/46/47/563244647.db2.gz CRJJQBUUIQSGTK-LPYMAVHISA-N 0 0 316.335 5.385 50 30 DKEARN Cc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)s1 ZINC000000361201 180766586 /nfs/dbraw/zinc/76/65/86/180766586.db2.gz DCQVXWLCCXORRV-UDWIEESQSA-N 0 0 318.401 5.615 50 30 DKEARN CCC(=O)Nc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000000361217 331461716 /nfs/dbraw/zinc/46/17/16/331461716.db2.gz ZJQBOYXJMMRJFS-VXLYETTFSA-N 0 0 321.207 5.093 50 30 DKEARN CCCC(=O)Nc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1 ZINC000000361287 331461840 /nfs/dbraw/zinc/46/18/40/331461840.db2.gz BXCGSESLEFRMAW-KGENOOAVSA-N 0 0 308.425 5.299 50 30 DKEARN O=C1c2c(ccc3ccccc32)OC/C1=C\c1ccc(Cl)cc1 ZINC000000367424 180768520 /nfs/dbraw/zinc/76/85/20/180768520.db2.gz JDQNKYHVCLIYGH-RVDMUPIBSA-N 0 0 320.775 5.152 50 30 DKEARN c1ccc(/N=C2/S/C(=N\C3CCCC3)C3=C2CCCC3)cc1 ZINC000000383301 563248147 /nfs/dbraw/zinc/24/81/47/563248147.db2.gz IXUZGNMUJYCDGP-FXUQRDQZSA-N 0 0 310.466 5.675 50 30 DKEARN CCc1cccc(CC)c1/N=C/c1ccccc1Br ZINC000000384805 563248566 /nfs/dbraw/zinc/24/85/66/563248566.db2.gz UMMSSXVORGCFIQ-XDHOZWIPSA-N 0 0 316.242 5.325 50 30 DKEARN C=CCN(CC=C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000000397014 180776595 /nfs/dbraw/zinc/77/65/95/180776595.db2.gz KMRASXFZCVXPPN-UHFFFAOYSA-N 0 0 300.446 5.139 50 30 DKEARN CC(C)c1cccc(C(C)C)c1NC(=O)Oc1ccc(C#N)cc1 ZINC000000398692 568421759 /nfs/dbraw/zinc/42/17/59/568421759.db2.gz BPTKPNXXTHPWCD-UHFFFAOYSA-N 0 0 322.408 5.416 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000000401071 331462152 /nfs/dbraw/zinc/46/21/52/331462152.db2.gz VTVRCNUPRKCJDF-ZIAGYGMSSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000000401072 563251150 /nfs/dbraw/zinc/25/11/50/563251150.db2.gz VTVRCNUPRKCJDF-UONOGXRCSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@H](C#N)c1c(Cl)cccc1Cl ZINC000000401073 331462218 /nfs/dbraw/zinc/46/22/18/331462218.db2.gz VTVRCNUPRKCJDF-KGLIPLIRSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@H](C#N)c1c(Cl)cccc1Cl ZINC000000401074 331462121 /nfs/dbraw/zinc/46/21/21/331462121.db2.gz VTVRCNUPRKCJDF-KBPBESRZSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000000401075 331462253 /nfs/dbraw/zinc/46/22/53/331462253.db2.gz XJMPIDDNARIXKG-GDBMZVCRSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000000401076 563251116 /nfs/dbraw/zinc/25/11/16/563251116.db2.gz XJMPIDDNARIXKG-GOEBONIOSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@H](C#N)c1ccc(Cl)cc1Cl ZINC000000401077 331462136 /nfs/dbraw/zinc/46/21/36/331462136.db2.gz XJMPIDDNARIXKG-ZBFHGGJFSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@H](C#N)c1ccc(Cl)cc1Cl ZINC000000401078 331462263 /nfs/dbraw/zinc/46/22/63/331462263.db2.gz XJMPIDDNARIXKG-HOCLYGCPSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](C#N)c1ccccc1 ZINC000000401087 331462220 /nfs/dbraw/zinc/46/22/20/331462220.db2.gz DYXQKXLCFUJXBN-LSDHHAIUSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](C#N)c1ccccc1 ZINC000000401089 563251130 /nfs/dbraw/zinc/25/11/30/563251130.db2.gz DYXQKXLCFUJXBN-HUUCEWRRSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](C#N)c1ccccc1 ZINC000000401090 331462227 /nfs/dbraw/zinc/46/22/27/331462227.db2.gz DYXQKXLCFUJXBN-CABCVRRESA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@@H](C#N)c1cc(Cl)ccc1Cl ZINC000000401095 331462256 /nfs/dbraw/zinc/46/22/56/331462256.db2.gz XANPCKLAIPOZMN-GDBMZVCRSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@@H](C#N)c1cc(Cl)ccc1Cl ZINC000000401096 331462117 /nfs/dbraw/zinc/46/21/17/331462117.db2.gz XANPCKLAIPOZMN-GOEBONIOSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@H](c1ccccc1)[C@H](C#N)c1cc(Cl)ccc1Cl ZINC000000401097 563251194 /nfs/dbraw/zinc/25/11/94/563251194.db2.gz XANPCKLAIPOZMN-ZBFHGGJFSA-N 0 0 315.203 5.298 50 30 DKEARN N#CC[C@@H](c1ccccc1)[C@H](C#N)c1cc(Cl)ccc1Cl ZINC000000401098 563251279 /nfs/dbraw/zinc/25/12/79/563251279.db2.gz XANPCKLAIPOZMN-HOCLYGCPSA-N 0 0 315.203 5.298 50 30 DKEARN Cc1cc(C)c(C#N)c(SCc2ccc(C(C)(C)C)cc2)n1 ZINC000000422670 563612550 /nfs/dbraw/zinc/61/25/50/563612550.db2.gz ZOMPBPOULYNFMX-UHFFFAOYSA-N 0 0 310.466 5.160 50 30 DKEARN CC(C)(C)n1cnc2cc(/N=C/c3ccc(Cl)cc3)ccc21 ZINC000000432085 563253334 /nfs/dbraw/zinc/25/33/34/563253334.db2.gz LKYVSIOELCFXPH-RGVLZGJSSA-N 0 0 311.816 5.195 50 30 DKEARN Clc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)s1 ZINC000000432850 563614354 /nfs/dbraw/zinc/61/43/54/563614354.db2.gz CSKZZNWKAVMRMJ-DEDYPNTBSA-N 0 0 324.836 5.273 50 30 DKEARN C/C(=N/N=C(c1ccccc1)c1ccccc1)c1cccs1 ZINC000000437071 563253995 /nfs/dbraw/zinc/25/39/95/563253995.db2.gz HULVSJVSDJNHLL-HKWRFOASSA-N 0 0 304.418 5.010 50 30 DKEARN CCOc1ccc2ccccc2c1/C=N/c1oc(C)c(C)c1C#N ZINC000000437397 180790463 /nfs/dbraw/zinc/79/04/63/180790463.db2.gz KXAVUDXYZGNJLI-WSDLNYQXSA-N 0 0 318.376 5.071 50 30 DKEARN CN(C)c1ccc(/N=C/c2sc3ccccc3c2Cl)cc1 ZINC000000440689 563615144 /nfs/dbraw/zinc/61/51/44/563615144.db2.gz GVNSKAJQUOPZFV-YBFXNURJSA-N 0 0 314.841 5.371 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1ccccc1Cl)C3=O ZINC000000445302 563255436 /nfs/dbraw/zinc/25/54/36/563255436.db2.gz YTZCZWJRALRLAF-SDNWHVSQSA-N 0 0 321.807 5.342 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)c(Cl)c2)cc1 ZINC000000449024 180794234 /nfs/dbraw/zinc/79/42/34/180794234.db2.gz DJPGQDUGSZXJNU-CMDGGOBGSA-N 0 0 306.192 5.110 50 30 DKEARN Cc1cc(Cl)ccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000000449126 563256191 /nfs/dbraw/zinc/25/61/91/563256191.db2.gz YQDYCYZNQKFYBY-HNNXBMFYSA-N 0 0 311.812 5.091 50 30 DKEARN Cc1cc(Cl)ccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000000449127 563256210 /nfs/dbraw/zinc/25/62/10/563256210.db2.gz YQDYCYZNQKFYBY-OAHLLOKOSA-N 0 0 311.812 5.091 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cccc(Cl)c2Cl)cc1 ZINC000000449220 563256049 /nfs/dbraw/zinc/25/60/49/563256049.db2.gz FXROHUXXHISGGF-MDZDMXLPSA-N 0 0 306.192 5.110 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)cc(Cl)c2)cc1 ZINC000000449452 563256110 /nfs/dbraw/zinc/25/61/10/563256110.db2.gz XQUDUBCPDOOWCC-VOTSOKGWSA-N 0 0 306.192 5.110 50 30 DKEARN Cc1cccc(C)c1NC=CC(=O)c1ccc(Cl)cc1Cl ZINC000000458687 563258458 /nfs/dbraw/zinc/25/84/58/563258458.db2.gz VDOCTLHAMASMHX-CMDGGOBGSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(NC=CC(=O)c2ccc(Cl)cc2Cl)cc1C ZINC000000458985 563258434 /nfs/dbraw/zinc/25/84/34/563258434.db2.gz RJFZWOKZJHLKRZ-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(Oc3ccccc3)cc2)o1 ZINC000000469339 526014827 /nfs/dbraw/zinc/01/48/27/526014827.db2.gz XITUAMUWBFKGDM-BUHFOSPRSA-N 0 0 319.360 5.189 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccccc2Oc2ccccc2)o1 ZINC000000469408 563259907 /nfs/dbraw/zinc/25/99/07/563259907.db2.gz OWCDTEWDJUZNBE-BUHFOSPRSA-N 0 0 319.360 5.189 50 30 DKEARN Cc1ccc(C)n1-c1oc(-c2ccco2)c(-c2ccco2)c1C#N ZINC000000470038 563926882 /nfs/dbraw/zinc/92/68/82/563926882.db2.gz INTBJQKIILZJHH-UHFFFAOYSA-N 0 0 318.332 5.079 50 30 DKEARN CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000000470701 331462993 /nfs/dbraw/zinc/46/29/93/331462993.db2.gz HAMIATGELIRABO-UHFFFAOYSA-N 0 0 308.431 5.071 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1ccc(Cl)cc1)C3=O ZINC000000478442 563262369 /nfs/dbraw/zinc/26/23/69/563262369.db2.gz PUTWMPQVIJJQLO-SDNWHVSQSA-N 0 0 321.807 5.342 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)ccc2Cl)cc1 ZINC000000479044 180803817 /nfs/dbraw/zinc/80/38/17/180803817.db2.gz LBUATYWOMRHGLB-CMDGGOBGSA-N 0 0 306.192 5.110 50 30 DKEARN CCc1ccc(C(=O)C=CNc2cccc(C(F)(F)F)c2)cc1 ZINC000000479237 563262428 /nfs/dbraw/zinc/26/24/28/563262428.db2.gz OEYHFUURCDPZAU-ZHACJKMWSA-N 0 0 319.326 5.076 50 30 DKEARN N#Cc1c(=S)[nH]c(-c2ccc(Cl)cc2)cc1-c1ccccc1 ZINC000000481898 563926914 /nfs/dbraw/zinc/92/69/14/563926914.db2.gz MBWILBPHNMPIGN-UHFFFAOYSA-N 0 0 322.820 5.603 50 30 DKEARN N#Cc1cccc(Oc2ccc(C3CCCCC3)cc2)c1C#N ZINC000000482199 180804775 /nfs/dbraw/zinc/80/47/75/180804775.db2.gz BEOYBBLZGWWONR-UHFFFAOYSA-N 0 0 302.377 5.270 50 30 DKEARN Cc1ccc(-c2ccc(Oc3cccc(C#N)c3C#N)c(C)c2)cc1 ZINC000000482200 563926846 /nfs/dbraw/zinc/92/68/46/563926846.db2.gz SZBXIZSXZYIDJF-UHFFFAOYSA-N 0 0 324.383 5.506 50 30 DKEARN N#Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc2ccccc12 ZINC000000482228 180804610 /nfs/dbraw/zinc/80/46/10/180804610.db2.gz BPPFUADNLYYPRD-UHFFFAOYSA-N 0 0 322.367 5.566 50 30 DKEARN O=C(/C=C/C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000000495025 563650553 /nfs/dbraw/zinc/65/05/53/563650553.db2.gz BPBZBDJYAKTEQJ-ONEGZZNKSA-N 0 0 318.414 5.103 50 30 DKEARN COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000498014 563846809 /nfs/dbraw/zinc/84/68/09/563846809.db2.gz IVDHWKNCERDYOE-RCCKNPSSSA-N 0 0 303.361 5.238 50 30 DKEARN Clc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000498305 563846844 /nfs/dbraw/zinc/84/68/44/563846844.db2.gz FVDUHVXYNDNZEK-KGENOOAVSA-N 0 0 307.780 5.883 50 30 DKEARN C=C(C)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000000500107 563653684 /nfs/dbraw/zinc/65/36/84/563653684.db2.gz XSPNLEZSDDEPNB-UHFFFAOYSA-N 0 0 306.434 5.412 50 30 DKEARN O=C1/C(=C/C=C(Cl)Cl)CCC/C1=C/C=C(Cl)Cl ZINC000000500149 180807992 /nfs/dbraw/zinc/80/79/92/180807992.db2.gz YDVJEVKUBWVGQB-MVTUOISNSA-N 0 0 312.023 5.230 50 30 DKEARN O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@H]2CCCC[C@@H]12 ZINC000000500452 563653607 /nfs/dbraw/zinc/65/36/07/563653607.db2.gz BXTGKOZOKNKUSL-KZNDFDMYSA-N 0 0 308.343 5.258 50 30 DKEARN CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000000500932 563653323 /nfs/dbraw/zinc/65/33/23/563653323.db2.gz HJQBRPIJOAWSPG-UHFFFAOYSA-N 0 0 316.429 5.318 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1c[nH]c3ccccc13)CCCCC2 ZINC000000501855 563653632 /nfs/dbraw/zinc/65/36/32/563653632.db2.gz NVGSYAGWFGOCKX-WSDLNYQXSA-N 0 0 319.433 5.121 50 30 DKEARN Cc1ccc(/N=C/c2c3c(ccc2O)oc2c3CCCC2)cc1 ZINC000000502013 180808744 /nfs/dbraw/zinc/80/87/44/180808744.db2.gz NMUBDFPGVYTJFW-CIAFOILYSA-N 0 0 305.377 5.076 50 30 DKEARN CC(=O)c1ccc(N=Cc2sc3ccccc3c2Cl)cc1 ZINC000000507232 180809587 /nfs/dbraw/zinc/80/95/87/180809587.db2.gz OTDIOBASFKAEPP-VXLYETTFSA-N 0 0 313.809 5.508 50 30 DKEARN Cc1cc(C)c(C#N)c(Nc2ccc(C3CCCCC3)cc2)n1 ZINC000000508201 563657784 /nfs/dbraw/zinc/65/77/84/563657784.db2.gz VDERQSGDJUJWCH-UHFFFAOYSA-N 0 0 305.425 5.361 50 30 DKEARN Fc1ccc(/C=N/c2ccccc2/N=C/c2ccc(F)cc2)cc1 ZINC000000524159 563264903 /nfs/dbraw/zinc/26/49/03/563264903.db2.gz LPRXTKJECRUIRA-RNIAWFEPSA-N 0 0 320.342 5.466 50 30 DKEARN Cc1nc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cs1 ZINC000000546358 563669347 /nfs/dbraw/zinc/66/93/47/563669347.db2.gz OJGOPKIFOJANEU-VXLYETTFSA-N 0 0 312.825 5.523 50 30 DKEARN Cc1ccccc1-n1cnc2cc(/N=C/c3cccs3)ccc21 ZINC000000549400 563669752 /nfs/dbraw/zinc/66/97/52/563669752.db2.gz GXVVTJFNICZHDF-UDWIEESQSA-N 0 0 317.417 5.146 50 30 DKEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccc(C)cc1C ZINC000000549860 180819726 /nfs/dbraw/zinc/81/97/26/180819726.db2.gz WQOLWZHVDHIVFK-CIAFOILYSA-N 0 0 323.827 5.202 50 30 DKEARN CSc1c(/C=N/c2ccc(Cl)cc2)[nH]c2ccccc21 ZINC000000550695 563669854 /nfs/dbraw/zinc/66/98/54/563669854.db2.gz MHMZRLQGTLULLU-VCHYOVAHSA-N 0 0 300.814 5.294 50 30 DKEARN Oc1ccc2oc3c(c2c1/C=N\C1CCCCCC1)CCCC3 ZINC000000552152 563670035 /nfs/dbraw/zinc/67/00/35/563670035.db2.gz YHRQKZGZFFFNJA-BKUYFWCQSA-N 0 0 311.425 5.159 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(C#N)cc3)ccc21 ZINC000000561344 563266604 /nfs/dbraw/zinc/26/66/04/563266604.db2.gz BQTASUJFTOGCCD-BUVRLJJBSA-N 0 0 323.399 5.437 50 30 DKEARN Cc1ccc(/N=C/c2ccc(-c3ccc(C#N)cc3)o2)cc1Cl ZINC000000566435 563266680 /nfs/dbraw/zinc/26/66/80/563266680.db2.gz QYGOBSQJVUYJSY-WSDLNYQXSA-N 0 0 320.779 5.531 50 30 DKEARN Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccc(Cl)cc1 ZINC000000566592 563267277 /nfs/dbraw/zinc/26/72/77/563267277.db2.gz VJHVLPHPQAHPGR-CIAFOILYSA-N 0 0 324.811 5.204 50 30 DKEARN Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccc(Cl)cc1 ZINC000000566602 563267328 /nfs/dbraw/zinc/26/73/28/563267328.db2.gz MYPPKCIYPSARIB-CIAFOILYSA-N 0 0 324.811 5.204 50 30 DKEARN Cc1cccc(-c2ccc(Oc3ccc(C#N)c(C#N)c3)c(C)c2)c1 ZINC000000567058 334965619 /nfs/dbraw/zinc/96/56/19/334965619.db2.gz BPMLZXYGAFWVAA-UHFFFAOYSA-N 0 0 324.383 5.506 50 30 DKEARN Cc1ccccc1-c1nc2cc(/N=C/c3cccs3)ccc2o1 ZINC000000570763 563267592 /nfs/dbraw/zinc/26/75/92/563267592.db2.gz QGAKLLJNZRUHOW-UDWIEESQSA-N 0 0 318.401 5.615 50 30 DKEARN Clc1cccc(Cl)c1/C=N/c1cccc2ccccc21 ZINC000000575229 563674061 /nfs/dbraw/zinc/67/40/61/563674061.db2.gz CHGVWSPMTHODKP-RGVLZGJSSA-N 0 0 300.188 5.897 50 30 DKEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(C)c2C)c1 ZINC000000617127 257262710 /nfs/dbraw/zinc/26/27/10/257262710.db2.gz KVDJXCUGKFSSBF-UHFFFAOYSA-N 0 0 322.452 5.393 50 30 DKEARN Cc1cc(Oc2cc(C#N)c3ccccc3n2)cc(C)c1Cl ZINC000000860044 563772929 /nfs/dbraw/zinc/77/29/29/563772929.db2.gz RABUAQVINZUTBY-UHFFFAOYSA-N 0 0 308.768 5.169 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1cccc(Cl)c1Cl ZINC000000974699 257219530 /nfs/dbraw/zinc/21/95/30/257219530.db2.gz CKXRGPOYJQVNTE-JYRVWZFOSA-N 0 0 307.201 5.323 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@@H](C)c1ccccc1 ZINC000000978656 563273885 /nfs/dbraw/zinc/27/38/85/563273885.db2.gz RJSFOOKMRMBWIY-OOHXQLJPSA-N 0 0 302.421 5.363 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@H](C)c1ccccc1 ZINC000000978658 563273807 /nfs/dbraw/zinc/27/38/07/563273807.db2.gz RJSFOOKMRMBWIY-MESBPSPMSA-N 0 0 302.421 5.363 50 30 DKEARN O=C1c2ccccc2SC/C1=C\c1cccc2ccccc12 ZINC000000984769 563273594 /nfs/dbraw/zinc/27/35/94/563273594.db2.gz PZORPLRUBLPFBE-FOWTUZBSSA-N 0 0 302.398 5.212 50 30 DKEARN O=C1c2ccccc2SC/C1=C/c1cccc2ccccc12 ZINC000000984770 180839487 /nfs/dbraw/zinc/83/94/87/180839487.db2.gz PZORPLRUBLPFBE-VBKFSLOCSA-N 0 0 302.398 5.212 50 30 DKEARN Cc1cc(/C=N/c2ccc(C)c(C)c2)c(C)n1-c1ccc(C)cc1 ZINC000000988800 563273772 /nfs/dbraw/zinc/27/37/72/563273772.db2.gz PGCMHMNEMYNRGK-OEAKJJBVSA-N 0 0 316.448 5.770 50 30 DKEARN Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C ZINC000000995118 563786358 /nfs/dbraw/zinc/78/63/58/563786358.db2.gz NYAVTQBQPCFFBE-JXMROGBWSA-N 0 0 324.449 5.012 50 30 DKEARN Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1 ZINC000000999088 563273600 /nfs/dbraw/zinc/27/36/00/563273600.db2.gz XBUICWZIJJHGTM-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1 ZINC000000999100 180840079 /nfs/dbraw/zinc/84/00/79/180840079.db2.gz RYPUFGIUANEAGS-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN Cc1cc(C)cc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000000999102 563274009 /nfs/dbraw/zinc/27/40/09/563274009.db2.gz NBAWQEQEEIJWJI-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN CCN(CC)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000000999107 563274071 /nfs/dbraw/zinc/27/40/71/563274071.db2.gz ICVRCDQTLZGJFY-CJLVFECKSA-N 0 0 302.421 5.437 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1ccc2c3c(cccc31)CC2 ZINC000001013763 563787288 /nfs/dbraw/zinc/78/72/88/563787288.db2.gz LOEHTEPWWIVWNM-UNOMPAQXSA-N 0 0 314.409 5.268 50 30 DKEARN Cc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)c(C)c1 ZINC000001018041 563274439 /nfs/dbraw/zinc/27/44/39/563274439.db2.gz YBIOOJKMDAQQME-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN C#CC[C@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001020605 563787684 /nfs/dbraw/zinc/78/76/84/563787684.db2.gz DDZQNEVOUIYKLM-QFIPXVFZSA-N 0 0 309.412 5.289 50 30 DKEARN C#CC[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001020606 563787440 /nfs/dbraw/zinc/78/74/40/563787440.db2.gz DDZQNEVOUIYKLM-JOCHJYFZSA-N 0 0 309.412 5.289 50 30 DKEARN O=C1CCCC2=C1[C@@H](c1ccccc1)C=C(c1ccccc1)S2 ZINC000001020651 563787398 /nfs/dbraw/zinc/78/73/98/563787398.db2.gz WSAQNVPUPHOJOU-QGZVFWFLSA-N 0 0 318.441 5.565 50 30 DKEARN O=C1CCCC2=C1[C@H](c1ccccc1)C=C(c1ccccc1)S2 ZINC000001020652 563787666 /nfs/dbraw/zinc/78/76/66/563787666.db2.gz WSAQNVPUPHOJOU-KRWDZBQOSA-N 0 0 318.441 5.565 50 30 DKEARN CC(C)CC(=O)Nc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1 ZINC000001027733 563275064 /nfs/dbraw/zinc/27/50/64/563275064.db2.gz ZRZXLFBBBFUNAT-HYARGMPZSA-N 0 0 322.452 5.545 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccccc3C)ccc21 ZINC000001031229 180842356 /nfs/dbraw/zinc/84/23/56/180842356.db2.gz PCJCYYCEHOJBMV-HZHRSRAPSA-N 0 0 312.416 5.873 50 30 DKEARN N#Cc1cc2c(c3c1CCc1ccccc1-3)-c1ccccc1CC2 ZINC000001036707 563787297 /nfs/dbraw/zinc/78/72/97/563787297.db2.gz VFTMBKGLTJJVCT-UHFFFAOYSA-N 0 0 307.396 5.089 50 30 DKEARN C/C(=C\[C@@H]1C(C)=CCCC1(C)C)C(=O)/C=C/c1cccs1 ZINC000001037254 563275151 /nfs/dbraw/zinc/27/51/51/563275151.db2.gz JBPFDMURTIPODJ-OKNJMTHXSA-N 0 0 300.467 5.659 50 30 DKEARN COc1ccc2c(c1)CC/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000001046394 180842989 /nfs/dbraw/zinc/84/29/89/180842989.db2.gz HFQGRFBRHPTRLZ-GHRIWEEISA-N 0 0 320.432 5.205 50 30 DKEARN COc1ccc2c(c1)CC/C(=C\c1ccc(C(C)C)cc1)C2=O ZINC000001046427 563275849 /nfs/dbraw/zinc/27/58/49/563275849.db2.gz ZJBPUADNTWPCMA-LDADJPATSA-N 0 0 306.405 5.031 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(C)cc3)ccc21 ZINC000001052351 563788304 /nfs/dbraw/zinc/78/83/04/563788304.db2.gz FVMIBELHEAWJMU-HZHRSRAPSA-N 0 0 312.416 5.873 50 30 DKEARN Cc1cccc(/N=C2\c3ccccc3-c3nc4ccccc4cc32)c1 ZINC000001058072 563787599 /nfs/dbraw/zinc/78/75/99/563787599.db2.gz RIWIROAVIOSGAU-ZNTNEXAZSA-N 0 0 320.395 5.693 50 30 DKEARN C=CCC(O)(CC=C)c1cc(-c2ccccc2)nc2ccccc21 ZINC000001086153 563788498 /nfs/dbraw/zinc/78/84/98/563788498.db2.gz HNEGTACQVZENIP-UHFFFAOYSA-N 0 0 315.416 5.242 50 30 DKEARN Cc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2C)cc1 ZINC000001087215 180846082 /nfs/dbraw/zinc/84/60/82/180846082.db2.gz ICSJVBFJTNZHLK-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN COc1ccc2ccccc2c1/C=N/c1cccc2ccccc21 ZINC000001087226 563277158 /nfs/dbraw/zinc/27/71/58/563277158.db2.gz ZFSXEQNLBWUELI-HZHRSRAPSA-N 0 0 311.384 5.752 50 30 DKEARN Cc1ccccc1/N=C/c1ccccc1OCc1ccccc1 ZINC000001087229 563277238 /nfs/dbraw/zinc/27/72/38/563277238.db2.gz YXMHFVCRZNXCLZ-PXLXIMEGSA-N 0 0 301.389 5.325 50 30 DKEARN Cc1ccc(/C=N/c2ccccc2OCc2ccccc2)cc1C ZINC000001087286 563788125 /nfs/dbraw/zinc/78/81/25/563788125.db2.gz ZVXVDRKGDFJWIE-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN N#Cc1ccc(-c2ccc(/C=N/c3ccc4ncccc4c3)o2)cc1 ZINC000001097344 563277308 /nfs/dbraw/zinc/27/73/08/563277308.db2.gz DEDDYTQNUJJZTM-ZVHZXABRSA-N 0 0 323.355 5.117 50 30 DKEARN Cc1oc(/N=C/c2c3ccccc3cc3ccccc32)c(C#N)c1C ZINC000001098344 563277323 /nfs/dbraw/zinc/27/73/23/563277323.db2.gz AAPOOHOCYXMIFQ-ZMOGYAJESA-N 0 0 324.383 5.825 50 30 DKEARN C(=N/c1cccc2ccccc21)\c1ccc(N2CCCC2)cc1 ZINC000001098455 180846421 /nfs/dbraw/zinc/84/64/21/180846421.db2.gz SOWQCLXOHMSTGD-CJLVFECKSA-N 0 0 300.405 5.191 50 30 DKEARN Oc1ccc2ccccc2c1/C=N/c1ccccc1C(F)(F)F ZINC000001105009 563788830 /nfs/dbraw/zinc/78/88/30/563788830.db2.gz XQLWZDOEANVJBM-SSDVNMTOSA-N 0 0 315.294 5.315 50 30 DKEARN Cc1cccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001151677 563278540 /nfs/dbraw/zinc/27/85/40/563278540.db2.gz NNACYQNFKORHFN-CCEZHUSRSA-N 0 0 313.400 5.471 50 30 DKEARN C=C(C)Cn1c(Cc2cccc3ccccc32)nc2ccccc21 ZINC000001169212 563841244 /nfs/dbraw/zinc/84/12/44/563841244.db2.gz BAVRGWPRFPYWTH-UHFFFAOYSA-N 0 0 312.416 5.356 50 30 DKEARN Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1C ZINC000001227017 563279888 /nfs/dbraw/zinc/27/98/88/563279888.db2.gz ZVJAFLAEIGUKIK-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN Cc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000001227617 568417336 /nfs/dbraw/zinc/41/73/36/568417336.db2.gz OTGTYAOYDWKNML-PXLXIMEGSA-N 0 0 301.389 5.325 50 30 DKEARN Cc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000001227902 568417311 /nfs/dbraw/zinc/41/73/11/568417311.db2.gz IHZOICNMHVEITA-PXLXIMEGSA-N 0 0 301.389 5.325 50 30 DKEARN Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000001228330 563279957 /nfs/dbraw/zinc/27/99/57/563279957.db2.gz HIGUNDFMCVHYBH-PXLXIMEGSA-N 0 0 301.389 5.325 50 30 DKEARN Cc1cccc(/C=N/c2ccc(/N=C/c3cccc(C)c3)cc2)c1 ZINC000001229172 563802956 /nfs/dbraw/zinc/80/29/56/563802956.db2.gz SDNHQEREWSGZBI-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN Cc1ccc(C)c(/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000001231127 563280030 /nfs/dbraw/zinc/28/00/30/563280030.db2.gz OIHVECPWTXZRJC-HZHRSRAPSA-N 0 0 315.416 5.633 50 30 DKEARN N#Cc1sc2ccccc2c1OCc1c(F)cccc1Cl ZINC000001383221 180858124 /nfs/dbraw/zinc/85/81/24/180858124.db2.gz KXIWZVWCTBAVOX-UHFFFAOYSA-N 0 0 317.772 5.144 50 30 DKEARN Cc1ccc(/C=C2\C(=O)c3ccccc3[C@H]2c2ccccc2)cc1 ZINC000001383475 563281406 /nfs/dbraw/zinc/28/14/06/563281406.db2.gz DEDMDBCEBICOKW-PHCAOYFPSA-N 0 0 310.396 5.407 50 30 DKEARN N#Cc1c2c(c(-c3ccccc3)nc1SC1CCCC1)CCC2 ZINC000001384154 180858128 /nfs/dbraw/zinc/85/81/28/180858128.db2.gz RVFLSLQCIORTQS-UHFFFAOYSA-N 0 0 320.461 5.144 50 30 DKEARN Cc1nc(-c2cccs2)cc(-c2cccc(Cl)c2)c1C#N ZINC000001386264 563815323 /nfs/dbraw/zinc/81/53/23/563815323.db2.gz YBIUMUNGIVFZDH-UHFFFAOYSA-N 0 0 310.809 5.311 50 30 DKEARN Cc1ccc(/C=C/C(=O)CCc2c(Cl)cccc2Cl)cc1 ZINC000001386443 563281386 /nfs/dbraw/zinc/28/13/86/563281386.db2.gz GLPJMWVOFMACHH-MDZDMXLPSA-N 0 0 319.231 5.517 50 30 DKEARN Cc1ccc(SCC(CSc2ccc(C)cc2)=NO)cc1 ZINC000001388280 331466432 /nfs/dbraw/zinc/46/64/32/331466432.db2.gz QCKHHIUJDNBYCT-UHFFFAOYSA-N 0 0 317.479 5.018 50 30 DKEARN Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1 ZINC000001388577 563815014 /nfs/dbraw/zinc/81/50/14/563815014.db2.gz SGPJOMQRMNICCX-UHFFFAOYSA-N 0 0 302.402 5.080 50 30 DKEARN CC(=O)/C=C/c1ccccc1Oc1cccc(C(F)(F)F)c1 ZINC000001389783 563282062 /nfs/dbraw/zinc/28/20/62/563282062.db2.gz DSYWRQJWHPFVRK-MDZDMXLPSA-N 0 0 306.283 5.100 50 30 DKEARN N#Cc1cc(-c2ccc(Cl)cc2)cnc1Oc1ccccc1 ZINC000001391859 563817321 /nfs/dbraw/zinc/81/73/21/563817321.db2.gz OAKLKFXNZSASAG-UHFFFAOYSA-N 0 0 306.752 5.066 50 30 DKEARN N#Cc1cc(-c2ccc(Cl)cc2)cnc1Oc1ccc(F)cc1 ZINC000001391860 563817579 /nfs/dbraw/zinc/81/75/79/563817579.db2.gz SKVALXXZXBAXHB-UHFFFAOYSA-N 0 0 324.742 5.205 50 30 DKEARN N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1 ZINC000001391902 563817324 /nfs/dbraw/zinc/81/73/24/563817324.db2.gz AIXVTOVHLSCCHX-UHFFFAOYSA-N 0 0 322.820 5.425 50 30 DKEARN Cc1cccc(C(=O)C[C@@H](C#N)c2ccc(Cl)cc2Cl)c1 ZINC000001397639 180860970 /nfs/dbraw/zinc/86/09/70/180860970.db2.gz UOMIOMHELZMQII-ZDUSSCGKSA-N 0 0 318.203 5.182 50 30 DKEARN Cc1cccc(C(=O)C[C@H](C#N)c2ccc(Cl)cc2Cl)c1 ZINC000001397640 180860930 /nfs/dbraw/zinc/86/09/30/180860930.db2.gz UOMIOMHELZMQII-CYBMUJFWSA-N 0 0 318.203 5.182 50 30 DKEARN N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl ZINC000001397647 563282720 /nfs/dbraw/zinc/28/27/20/563282720.db2.gz FNTBAGYZSZACMP-NSHDSACASA-N 0 0 322.166 5.013 50 30 DKEARN N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl ZINC000001397648 563282797 /nfs/dbraw/zinc/28/27/97/563282797.db2.gz FNTBAGYZSZACMP-LLVKDONJSA-N 0 0 322.166 5.013 50 30 DKEARN Cc1ccc([C@H](C#N)CC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000001397687 563282847 /nfs/dbraw/zinc/28/28/47/563282847.db2.gz NMZAREOWKLMMHR-AWEZNQCLSA-N 0 0 318.203 5.182 50 30 DKEARN Cc1ccc([C@@H](C#N)CC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000001397688 563282702 /nfs/dbraw/zinc/28/27/02/563282702.db2.gz NMZAREOWKLMMHR-CQSZACIVSA-N 0 0 318.203 5.182 50 30 DKEARN Cc1cc(C(=O)C[C@@H](C#N)c2ccc(Cl)cc2)ccc1Cl ZINC000001397845 563282803 /nfs/dbraw/zinc/28/28/03/563282803.db2.gz RGLZFYDDKWJEJU-AWEZNQCLSA-N 0 0 318.203 5.182 50 30 DKEARN Cc1cc(C(=O)C[C@H](C#N)c2ccc(Cl)cc2)ccc1Cl ZINC000001397846 180860652 /nfs/dbraw/zinc/86/06/52/180860652.db2.gz RGLZFYDDKWJEJU-CQSZACIVSA-N 0 0 318.203 5.182 50 30 DKEARN Cc1cccc(Oc2nccc(-c3ccccc3)c2C#N)c1C ZINC000001401929 563818068 /nfs/dbraw/zinc/81/80/68/563818068.db2.gz IRZRXPUMOSGCHH-UHFFFAOYSA-N 0 0 300.361 5.029 50 30 DKEARN N#Cc1c(-c2ccc(Cl)cc2)ccnc1Oc1ccc(F)cc1 ZINC000001401942 563818818 /nfs/dbraw/zinc/81/88/18/563818818.db2.gz HMDXXJJKLZQHRB-UHFFFAOYSA-N 0 0 324.742 5.205 50 30 DKEARN Clc1ccc(CO/N=C2\CCCc3c4ccccc4[nH]c32)cc1 ZINC000001402262 563818891 /nfs/dbraw/zinc/81/88/91/563818891.db2.gz CHGRERHFIYNPBN-RELWKKBWSA-N 0 0 324.811 5.079 50 30 DKEARN Cc1ccc(Sc2nccc(-c3ccc(F)cc3)c2C#N)cc1 ZINC000001403525 563817947 /nfs/dbraw/zinc/81/79/47/563817947.db2.gz VXOYDINGFPVEBR-UHFFFAOYSA-N 0 0 320.392 5.219 50 30 DKEARN N#Cc1cc(C(F)(F)F)ccc1Sc1cccc(Cl)c1 ZINC000001404348 563818627 /nfs/dbraw/zinc/81/86/27/563818627.db2.gz HGKPGJMJYMEKNU-UHFFFAOYSA-N 0 0 313.731 5.382 50 30 DKEARN N#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1Cl ZINC000001404349 180862665 /nfs/dbraw/zinc/86/26/65/180862665.db2.gz WJZVQXJFVQYDSK-UHFFFAOYSA-N 0 0 313.731 5.382 50 30 DKEARN N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1 ZINC000001404361 563819577 /nfs/dbraw/zinc/81/95/77/563819577.db2.gz CTCRXCZEUSFHRC-UHFFFAOYSA-N 0 0 313.731 5.382 50 30 DKEARN Cc1ccc(SCC/C(=N/O)c2ccc(Cl)cc2)cc1 ZINC000001404589 563819580 /nfs/dbraw/zinc/81/95/80/563819580.db2.gz TUJXELMVDDHPHD-VLGSPTGOSA-N 0 0 305.830 5.009 50 30 DKEARN CCN(CC)c1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000001433960 563283573 /nfs/dbraw/zinc/28/35/73/563283573.db2.gz MPNWLELOSMZVSR-CJLVFECKSA-N 0 0 302.421 5.437 50 30 DKEARN C=CCn1c2ccccc2nc1[C@H](C)c1ccc(CC(C)C)cc1 ZINC000001447030 563841410 /nfs/dbraw/zinc/84/14/10/563841410.db2.gz PCCSYXISUNRHJB-QGZVFWFLSA-N 0 0 318.464 5.573 50 30 DKEARN C=CCn1c2ccccc2nc1[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000001447031 180867344 /nfs/dbraw/zinc/86/73/44/180867344.db2.gz PCCSYXISUNRHJB-KRWDZBQOSA-N 0 0 318.464 5.573 50 30 DKEARN C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21C ZINC000001481964 563284840 /nfs/dbraw/zinc/28/48/40/563284840.db2.gz ATXHVCQZZJYMCF-PZAQWVNCSA-N 0 0 300.486 5.256 50 30 in-vivo DKEARN Cc1ccc(/C=C2\CCC/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000001512686 563284809 /nfs/dbraw/zinc/28/48/09/563284809.db2.gz CETXDHNPPYXEOF-TVGQLCNQSA-N 0 0 302.417 5.523 50 30 DKEARN C=CCOc1ccc(C(C)(C)c2ccc(OCC=C)cc2)cc1 ZINC000001597121 563841180 /nfs/dbraw/zinc/84/11/80/563841180.db2.gz SCZZNWQQCGSWSZ-UHFFFAOYSA-N 0 0 308.421 5.142 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1 ZINC000001608809 563287683 /nfs/dbraw/zinc/28/76/83/563287683.db2.gz KKVCZNHIJHTDFP-YDWXAUTNSA-N 0 0 303.188 5.289 50 30 DKEARN O=CCCCC(Sc1ccccc1)Sc1ccccc1 ZINC000001618028 336221174 /nfs/dbraw/zinc/22/11/74/336221174.db2.gz ZBNHHIIHEKGMMU-UHFFFAOYSA-N 0 0 302.464 5.266 50 30 DKEARN C(=N/N=C/c1cccc2ccccc12)\c1cccc2ccccc12 ZINC000001639608 563288535 /nfs/dbraw/zinc/28/85/35/563288535.db2.gz QBEFRSDYCFCLQT-DFEHQXHXSA-N 0 0 308.384 5.446 50 30 DKEARN CCCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001640161 563846729 /nfs/dbraw/zinc/84/67/29/563846729.db2.gz DCCPZTFQVSVVJP-UHFFFAOYSA-N 0 0 321.770 5.658 50 30 DKEARN CCCCCCCCCCCCSC1=CC(=O)C=CC1=O ZINC000001702723 520013375 /nfs/dbraw/zinc/01/33/75/520013375.db2.gz RIINWLSYFUDXFV-UHFFFAOYSA-N 0 0 308.487 5.232 50 30 DKEARN C(=C/c1ccccc1)\C=N\N=C1c2ccccc2-c2ccccc21 ZINC000001710138 180890482 /nfs/dbraw/zinc/89/04/82/180890482.db2.gz QTIALTXBSFBWBB-IIXAAWDWSA-N 0 0 308.384 5.204 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1cc(Cl)ccc1C ZINC000001738623 336221116 /nfs/dbraw/zinc/22/11/16/336221116.db2.gz HOAUAUPTPGUPCE-UHFFFAOYSA-N 0 0 307.865 5.894 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1cccc2c(C)ccnc12 ZINC000001746903 257262608 /nfs/dbraw/zinc/26/26/08/257262608.db2.gz MCJYYKQSKMGMFF-UHFFFAOYSA-N 0 0 324.468 5.789 50 30 DKEARN CCCCCCC1CCC(c2ccc(C#N)c(Cl)n2)CC1 ZINC000001761153 563878312 /nfs/dbraw/zinc/87/83/12/563878312.db2.gz PEGFHNBROCGKTA-UHFFFAOYSA-N 0 0 304.865 5.851 50 30 DKEARN N#CCCN(c1sc2ccccc2c1Cl)c1ccccc1 ZINC000001787748 563878499 /nfs/dbraw/zinc/87/84/99/563878499.db2.gz OOZARDPOXGPHBW-UHFFFAOYSA-N 0 0 312.825 5.606 50 30 DKEARN C=C(C)COc1ccc2c(C)c(CCCCCC)c(=O)oc2c1 ZINC000001806206 563879110 /nfs/dbraw/zinc/87/91/10/563879110.db2.gz AKPTZGXPDOKWAD-UHFFFAOYSA-N 0 0 314.425 5.179 50 30 biogenic DKEARN CC1(C)OC(=C/C=N/c2ccc(-c3ccccc3)cc2)OC1(C)C ZINC000001833614 563882065 /nfs/dbraw/zinc/88/20/65/563882065.db2.gz ZNSSSJNZXJGULQ-PXLXIMEGSA-N 0 0 321.420 5.501 50 30 DKEARN CCCCCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000001874219 563796912 /nfs/dbraw/zinc/79/69/12/563796912.db2.gz MGCXMLKZHSEMFY-PTGBLXJZSA-N 0 0 323.480 6.485 50 30 DKEARN CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1N ZINC000001874806 563882814 /nfs/dbraw/zinc/88/28/14/563882814.db2.gz GZMFILTYSAHBMK-UHFFFAOYSA-N 0 0 308.425 5.157 50 30 DKEARN CC1(C)c2ccccc2N2CCCC(/C=N/c3ccccc3)=C21 ZINC000001882216 180901067 /nfs/dbraw/zinc/90/10/67/180901067.db2.gz OVHPOLDIJPAMSN-PXLXIMEGSA-N 0 0 302.421 5.235 50 30 DKEARN FC(F)(F)/C(=N\Sc1ccc(Cl)cc1)c1ccccc1 ZINC000001882413 563297012 /nfs/dbraw/zinc/29/70/12/563297012.db2.gz MLKGGMYFJMQESH-UYRXBGFRSA-N 0 0 315.747 5.399 50 30 DKEARN O=C(/C=C/C=C/c1ccccc1)c1ccc2oc3ccccc3c2c1 ZINC000001883550 563882564 /nfs/dbraw/zinc/88/25/64/563882564.db2.gz KOHUYFNRWVBNAF-PHFXQHTASA-N 0 0 324.379 6.038 50 30 DKEARN CCCCCCCOc1ccc(/C(=N\O)c2ccccc2)cc1 ZINC000001884174 563297055 /nfs/dbraw/zinc/29/70/55/563297055.db2.gz SLUVZRHZEDEFFK-MRCUWXFGSA-N 0 0 311.425 5.262 50 30 DKEARN CCCCCCCCCCCCCc1nc2cc[nH]cc-2n1 ZINC000001899596 563882969 /nfs/dbraw/zinc/88/29/69/563882969.db2.gz SAWNHMKDLNNDQI-UHFFFAOYSA-N 0 0 301.478 5.811 50 30 DKEARN CCCCCCCCCCN1c2cccc3cccc(c23)C1=O ZINC000001908449 563883978 /nfs/dbraw/zinc/88/39/78/563883978.db2.gz AFQUFFILNHXDLX-UHFFFAOYSA-N 0 0 309.453 5.941 50 30 DKEARN C=CCSc1ncnc2scc(-c3ccc(Cl)cc3)c21 ZINC000001911875 563841822 /nfs/dbraw/zinc/84/18/22/563841822.db2.gz MWQVGUKDNPLCPX-UHFFFAOYSA-N 0 0 318.854 5.290 50 30 DKEARN CCc1ccccc1/N=C(\Oc1ccc(F)cc1)c1ccccc1 ZINC000001953017 563885988 /nfs/dbraw/zinc/88/59/88/563885988.db2.gz GYGZPCLGWMFQCB-LNVKXUELSA-N 0 0 319.379 5.545 50 30 DKEARN Cc1cc(C)c(/N=C(\Oc2ccccc2)c2ccccc2)c(C)c1 ZINC000001953021 563886150 /nfs/dbraw/zinc/88/61/50/563886150.db2.gz RKFAYTAPBDLVJJ-FCQUAONHSA-N 0 0 315.416 5.769 50 30 DKEARN COc1ccc(/C=N/c2ccc(/C=C/c3ccccc3)cc2)cc1 ZINC000001955738 563297917 /nfs/dbraw/zinc/29/79/17/563297917.db2.gz AMWLHYSTQXHJRQ-BTUYPZDSSA-N 0 0 313.400 5.616 50 30 DKEARN Cc1ccc(SN=C(c2ccccc2)c2ccccc2)cc1 ZINC000001958712 563297735 /nfs/dbraw/zinc/29/77/35/563297735.db2.gz DEWKMDXPQKLQCO-UHFFFAOYSA-N 0 0 303.430 5.540 50 30 DKEARN CCCCCCCCOc1ccc(-c2ccc(CC)cc2)cc1 ZINC000002022959 331468589 /nfs/dbraw/zinc/46/85/89/331468589.db2.gz DKVUDDRHOVVLPL-UHFFFAOYSA-N 0 0 310.481 6.655 50 30 DKEARN CCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1 ZINC000002026391 180906884 /nfs/dbraw/zinc/90/68/84/180906884.db2.gz FQYVTKHVGLWIIU-UHFFFAOYSA-N 0 0 310.437 5.575 50 30 DKEARN CCCCCCCCNc1ncnc2sc3c(c21)CCCC3 ZINC000002027631 331468560 /nfs/dbraw/zinc/46/85/60/331468560.db2.gz GTJUWEDRGYKVLF-UHFFFAOYSA-N 0 0 317.502 5.343 50 30 DKEARN CCCCCCCCOc1ccc(OC(=O)c2ccco2)cc1 ZINC000002027808 563890609 /nfs/dbraw/zinc/89/06/09/563890609.db2.gz MKXODZBRSZHSQT-UHFFFAOYSA-N 0 0 316.397 5.238 50 30 DKEARN C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C ZINC000002040617 563298035 /nfs/dbraw/zinc/29/80/35/563298035.db2.gz ATXHVCQZZJYMCF-QHOCJJNXSA-N 0 0 300.486 5.256 50 30 in-vivo DKEARN CCCCSc1ccc(C#Cc2ccc(F)c(F)c2)cc1 ZINC000002049106 563841815 /nfs/dbraw/zinc/84/18/15/563841815.db2.gz YTDARIKGNQVXOU-UHFFFAOYSA-N 0 0 302.389 5.257 50 30 DKEARN CCCCC[C@@H]1C[C@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002049140 180908390 /nfs/dbraw/zinc/90/83/90/180908390.db2.gz VDTDUFNUNDODEI-NHCUHLMSSA-N 0 0 317.432 5.624 50 30 DKEARN CCCCC[C@H]1C[C@@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002049141 180907983 /nfs/dbraw/zinc/90/79/83/180907983.db2.gz VDTDUFNUNDODEI-SFTDATJTSA-N 0 0 317.432 5.624 50 30 DKEARN C=CCCCCOc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002049269 257262316 /nfs/dbraw/zinc/26/23/16/257262316.db2.gz QDRUPYCXOVTHOR-VOTSOKGWSA-N 0 0 323.392 5.500 50 30 DKEARN CCCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000002057626 563298801 /nfs/dbraw/zinc/29/88/01/563298801.db2.gz HYIZHLGIQSBGOD-UHFFFAOYSA-N 0 0 309.453 5.444 50 30 DKEARN CCCCCCCCCCC(=O)Nc1cccc2ccccc21 ZINC000002057656 563299062 /nfs/dbraw/zinc/29/90/62/563299062.db2.gz MIBYOPYAZZTPCE-UHFFFAOYSA-N 0 0 311.469 6.309 50 30 DKEARN CCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000002057805 331468846 /nfs/dbraw/zinc/46/88/46/331468846.db2.gz KJYBJYXDLZVHOD-UHFFFAOYSA-N 0 0 303.446 5.359 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1nc2ccccc2s1 ZINC000002059133 257262667 /nfs/dbraw/zinc/26/26/67/257262667.db2.gz BXEXYWBYAWETAY-UHFFFAOYSA-N 0 0 316.470 5.542 50 30 DKEARN CCCCCCCCCCC(=O)Oc1cccc2ccccc21 ZINC000002061807 563298838 /nfs/dbraw/zinc/29/88/38/563298838.db2.gz NHLWBRUAYFTCNW-UHFFFAOYSA-N 0 0 312.453 6.276 50 30 DKEARN CCCCC1CCC(c2ccc(-c3ccc(C#N)cc3)nc2)CC1 ZINC000002068679 563891651 /nfs/dbraw/zinc/89/16/51/563891651.db2.gz PBIOFPZUZWRQNO-UHFFFAOYSA-N 0 0 318.464 6.084 50 30 DKEARN CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000002068791 563896256 /nfs/dbraw/zinc/89/62/56/563896256.db2.gz XEBKYIOVXUVZJE-UHFFFAOYSA-N 0 0 316.429 5.399 50 30 DKEARN CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 ZINC000002070468 563299220 /nfs/dbraw/zinc/29/92/20/563299220.db2.gz RUYBZYJLMHUCCU-QGOAFFKASA-N 0 0 310.418 5.195 50 30 DKEARN N#Cc1cc2c(nc1SC/C=C/c1ccccc1)CCCCC2 ZINC000002071150 563910844 /nfs/dbraw/zinc/91/08/44/563910844.db2.gz KNIUENWIAOJMDM-JXMROGBWSA-N 0 0 320.461 5.028 50 30 DKEARN CCCCCCCCNC(=O)c1ccc(Cl)cc1Cl ZINC000002072507 331468807 /nfs/dbraw/zinc/46/88/07/331468807.db2.gz XZCVJZJVJHBPMP-UHFFFAOYSA-N 0 0 302.245 5.084 50 30 DKEARN C(#Cc1ccccc1)/C=C/c1ccc2ccc3ccccc3c2c1 ZINC000002077591 180909667 /nfs/dbraw/zinc/90/96/67/180909667.db2.gz MYCUSYMTPDLKOB-VZUCSPMQSA-N 0 0 304.392 6.058 50 30 DKEARN C(#Cc1ccccc1)/C=C/c1cc2ccccc2c2ccccc12 ZINC000002077629 180909215 /nfs/dbraw/zinc/90/92/15/180909215.db2.gz OTNOXNMRUUSHDL-WLRTZDKTSA-N 0 0 304.392 6.058 50 30 DKEARN C(#CC1=C(c2cccc3ccccc32)CCCC1)c1ccccc1 ZINC000002077631 563841765 /nfs/dbraw/zinc/84/17/65/563841765.db2.gz VKACRNDVFZQABB-UHFFFAOYSA-N 0 0 308.424 6.219 50 30 DKEARN C(#Cc1cccc2ccccc12)/C=C/c1cccc2ccccc12 ZINC000002077632 563841906 /nfs/dbraw/zinc/84/19/06/563841906.db2.gz ANCRGCZAZVMESM-XLUWADSXSA-N 0 0 304.392 6.058 50 30 DKEARN C(#Cc1cccc2ccccc12)/C=C/c1ccc2ccccc2c1 ZINC000002077634 563841788 /nfs/dbraw/zinc/84/17/88/563841788.db2.gz UCZSRSODXQRGRZ-UNXLUWIOSA-N 0 0 304.392 6.058 50 30 DKEARN CCCCCCCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000002081675 563299484 /nfs/dbraw/zinc/29/94/84/563299484.db2.gz WBTZFJHDKWDHDR-UHFFFAOYSA-N 0 0 311.425 5.778 50 30 DKEARN CCCCCCCC(=O)Nc1nc(-c2ccccc2)c(C)s1 ZINC000002081868 180909538 /nfs/dbraw/zinc/90/95/38/180909538.db2.gz SUUIPPRENDHSJN-UHFFFAOYSA-N 0 0 316.470 5.418 50 30 DKEARN CCCCCCCCCC(=O)Nc1nc2ccc(C)cc2s1 ZINC000002083558 331468787 /nfs/dbraw/zinc/46/87/87/331468787.db2.gz IQOFZWXBMXSBJH-UHFFFAOYSA-N 0 0 318.486 5.684 50 30 DKEARN CCCCCCCCCC(=O)Nc1cc(Cl)ccc1OC ZINC000002083908 331468779 /nfs/dbraw/zinc/46/87/79/331468779.db2.gz MWCXFOPKCHKJJJ-UHFFFAOYSA-N 0 0 311.853 5.428 50 30 DKEARN CCCCCCCCC(=O)Nc1c(Cl)cccc1Cl ZINC000002083909 331468751 /nfs/dbraw/zinc/46/87/51/331468751.db2.gz ZIYZJIWZTFGGBH-UHFFFAOYSA-N 0 0 302.245 5.683 50 30 DKEARN CCCCCCCCCCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000002086270 331468786 /nfs/dbraw/zinc/46/87/86/331468786.db2.gz LTWFYPUHZAGEOB-UHFFFAOYSA-N 0 0 309.881 6.118 50 30 DKEARN CCCCCCCCC(=O)Nc1cccc(Cl)c1Cl ZINC000002086471 331468785 /nfs/dbraw/zinc/46/87/85/331468785.db2.gz VVBKHSLGUFERNQ-UHFFFAOYSA-N 0 0 302.245 5.683 50 30 DKEARN CCCCCCCCCCC(=O)Nc1cccc(Cl)c1C ZINC000002088087 563299397 /nfs/dbraw/zinc/29/93/97/563299397.db2.gz PWVCHMMUUKCENO-UHFFFAOYSA-N 0 0 309.881 6.118 50 30 DKEARN Cc1sc(N=NC=CCc2ccccc2)nc1-c1ccccc1 ZINC000002089113 563299790 /nfs/dbraw/zinc/29/97/90/563299790.db2.gz GGZSZJTUSVPRCE-BTXLNPSKSA-N 0 0 319.433 5.230 50 30 DKEARN CCCCSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 ZINC000002119207 563300123 /nfs/dbraw/zinc/30/01/23/563300123.db2.gz NJHAHPPMZOTTEG-UHFFFAOYSA-N 0 0 308.450 5.001 50 30 DKEARN CCCCCCCCCCCCCc1ccc2c(c1)CCC2=O ZINC000002126734 256514926 /nfs/dbraw/zinc/51/49/26/256514926.db2.gz MQMYTSYYYQCBPL-UHFFFAOYSA-N 0 0 314.513 6.669 50 30 biogenic DKEARN CCN(CC)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000002131403 563300149 /nfs/dbraw/zinc/30/01/49/563300149.db2.gz JLLMTTIEOVGNLL-UDWIEESQSA-N 0 0 321.251 5.590 50 30 DKEARN c1ccc(C(=Nc2cccc3ccccc32)c2ccccc2)cc1 ZINC000002132195 563300090 /nfs/dbraw/zinc/30/00/90/563300090.db2.gz YDOMVMMKZAJGFB-UHFFFAOYSA-N 0 0 307.396 6.009 50 30 DKEARN CCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 ZINC000002140880 563300240 /nfs/dbraw/zinc/30/02/40/563300240.db2.gz ZWAUTNYPKHVAEZ-UHFFFAOYSA-N 0 0 321.420 5.290 50 30 biogenic DKEARN CCCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002142416 563606249 /nfs/dbraw/zinc/60/62/49/563606249.db2.gz XJLPRGCCOKALQQ-UHFFFAOYSA-N 0 0 316.272 6.073 50 30 DKEARN O=C(/C=C/c1ccccc1)/C=C/c1ccc(Cl)cc1Cl ZINC000002142507 563846633 /nfs/dbraw/zinc/84/66/33/563846633.db2.gz GBJHNPAIDVVEIQ-NSJFVGFPSA-N 0 0 303.188 5.289 50 30 DKEARN CCCCCCC[C@H]1CC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O ZINC000002143014 563300228 /nfs/dbraw/zinc/30/02/28/563300228.db2.gz ZRIKPMJDLRUGKA-MUBYSKIDSA-N 0 0 315.413 5.318 50 30 DKEARN CCCCCCC[C@@H]1CC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O ZINC000002143017 563300146 /nfs/dbraw/zinc/30/01/46/563300146.db2.gz ZRIKPMJDLRUGKA-UDLNKVAWSA-N 0 0 315.413 5.318 50 30 DKEARN CC(C)CSc1scc(-c2ccc(Cl)cc2)c1C#N ZINC000002143042 180912330 /nfs/dbraw/zinc/91/23/30/180912330.db2.gz RNBCNYWJQUPAKJ-UHFFFAOYSA-N 0 0 307.871 5.688 50 30 DKEARN N#CCc1ccc(NC2(C#N)CCCCCCCCCCC2)cc1 ZINC000002143050 563300160 /nfs/dbraw/zinc/30/01/60/563300160.db2.gz WIUSUSWOVSNXFW-UHFFFAOYSA-N 0 0 323.484 5.732 50 30 DKEARN CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1=O ZINC000002143316 563915656 /nfs/dbraw/zinc/91/56/56/563915656.db2.gz MNEIVNVOIYFTCU-UHFFFAOYSA-N 0 0 322.407 5.654 50 30 DKEARN Oc1ccc(Cl)cc1/N=C/c1ccc(Cl)cc1Cl ZINC000002143615 563846783 /nfs/dbraw/zinc/84/67/83/563846783.db2.gz IENMZNPGGKSZIL-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN Fc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000002147181 563846751 /nfs/dbraw/zinc/84/67/51/563846751.db2.gz NOESLAHKGISRQJ-HYARGMPZSA-N 0 0 305.352 5.155 50 30 DKEARN Fc1cccc(/N=C/c2ccc(/C=N/c3cccc(F)c3)cc2)c1 ZINC000002147189 563846786 /nfs/dbraw/zinc/84/67/86/563846786.db2.gz FIUXCHHRADMEKS-RNIAWFEPSA-N 0 0 320.342 5.466 50 30 DKEARN CSc1sc(Cl)c(-c2ccc(Cl)cc2)c1C#N ZINC000002148513 563915934 /nfs/dbraw/zinc/91/59/34/563915934.db2.gz KRXLCJZKUBFCGG-UHFFFAOYSA-N 0 0 300.235 5.315 50 30 DKEARN CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002149544 563300688 /nfs/dbraw/zinc/30/06/88/563300688.db2.gz GPGGNNIMKOVSAG-UHFFFAOYSA-N 0 0 307.437 5.965 50 30 DKEARN Cc1c(/C=C/C(=O)Sc2ccc(C)cc2)sc2ccccc12 ZINC000002151718 563300968 /nfs/dbraw/zinc/30/09/68/563300968.db2.gz KLJHZGNNUWKWBT-VAWYXSNFSA-N 0 0 324.470 5.850 50 30 DKEARN C(=N/C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)CCC2 ZINC000002160220 563606217 /nfs/dbraw/zinc/60/62/17/563606217.db2.gz FDDPXZIFPZCSTA-JJIBRWJFSA-N 0 0 311.428 5.384 50 30 DKEARN Clc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000002161777 563847261 /nfs/dbraw/zinc/84/72/61/563847261.db2.gz SDYFWESWCBUTLX-KGENOOAVSA-N 0 0 307.780 5.883 50 30 DKEARN Clc1ccccc1/N=C/c1c2ccccc2cc2ccccc21 ZINC000002162210 563847210 /nfs/dbraw/zinc/84/72/10/563847210.db2.gz JOYSTEXGMIXTAD-OEAKJJBVSA-N 0 0 315.803 6.397 50 30 DKEARN Cc1ccc(C)c(/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000002162217 563847441 /nfs/dbraw/zinc/84/74/41/563847441.db2.gz KMDLKCCDSRVQRC-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN Cc1cccc(C)c1/N=C/c1c2ccccc2cc2ccccc21 ZINC000002162221 563847454 /nfs/dbraw/zinc/84/74/54/563847454.db2.gz NBNPXDCBJPOYDA-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN CCc1ccccc1/N=C/c1c2ccccc2cc2ccccc21 ZINC000002162224 180912759 /nfs/dbraw/zinc/91/27/59/180912759.db2.gz SHKPCTRIVADGRJ-LFVJCYFKSA-N 0 0 309.412 6.306 50 30 DKEARN Clc1cccc(/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000002162230 563847369 /nfs/dbraw/zinc/84/73/69/563847369.db2.gz HOHQLVDJBCZMFQ-OEAKJJBVSA-N 0 0 315.803 6.397 50 30 DKEARN Clc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000002162252 563847465 /nfs/dbraw/zinc/84/74/65/563847465.db2.gz GEDARKPRBPDLKI-OEAKJJBVSA-N 0 0 315.803 6.397 50 30 DKEARN CCc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000002163910 563606091 /nfs/dbraw/zinc/60/60/91/563606091.db2.gz TWGYIZROIIASHF-LFVJCYFKSA-N 0 0 309.412 6.306 50 30 DKEARN CCCCc1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000002164012 563847429 /nfs/dbraw/zinc/84/74/29/563847429.db2.gz NEOBOZTUWRXBGD-PXLXIMEGSA-N 0 0 303.405 5.639 50 30 DKEARN O=C(/C=C/C=C/c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000002164224 563847307 /nfs/dbraw/zinc/84/73/07/563847307.db2.gz ZTCYKRUBXKZKTE-HPIZBCMHSA-N 0 0 310.396 5.806 50 30 DKEARN COc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000002165696 563916633 /nfs/dbraw/zinc/91/66/33/563916633.db2.gz RUJZUACLCQGHPI-JCMHNJIXSA-N 0 0 317.388 5.025 50 30 DKEARN CC(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 ZINC000002165967 563606193 /nfs/dbraw/zinc/60/61/93/563606193.db2.gz YPEKVBHDIMZUOU-KAVGSWPWSA-N 0 0 318.460 6.229 50 30 DKEARN CCc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000002166463 563847486 /nfs/dbraw/zinc/84/74/86/563847486.db2.gz UVKHFXOYFMCKAJ-XQNSMLJCSA-N 0 0 315.416 5.579 50 30 DKEARN CCC(C)(C)c1ccc(OCCCC#N)c(C(C)(C)CC)c1 ZINC000002166507 180913633 /nfs/dbraw/zinc/91/36/33/180913633.db2.gz JEWCXPGDBLFXNE-UHFFFAOYSA-N 0 0 301.474 5.744 50 30 DKEARN CCCCOc1ccc(C=Nc2ccc(C(=O)CC)cc2)cc1 ZINC000002166591 563847188 /nfs/dbraw/zinc/84/71/88/563847188.db2.gz PXEIVJVGUNPTNB-RCCKNPSSSA-N 0 0 309.409 5.209 50 30 DKEARN CN(C)c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000002167350 563847343 /nfs/dbraw/zinc/84/73/43/563847343.db2.gz LSEDTNJRQOKCEB-CJLVFECKSA-N 0 0 316.404 5.296 50 30 DKEARN CC(C)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000002167557 563300774 /nfs/dbraw/zinc/30/07/74/563300774.db2.gz OAXBGVGQXKPNCT-XQNSMLJCSA-N 0 0 314.432 6.304 50 30 DKEARN CC(C)c1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000002167738 563469111 /nfs/dbraw/zinc/46/91/11/563469111.db2.gz AIYCOUKSOKZKQA-WOJGMQOQSA-N 0 0 302.215 5.323 50 30 DKEARN CCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1 ZINC000002169079 563606933 /nfs/dbraw/zinc/60/69/33/563606933.db2.gz WTJWFFXZUSGGKB-UHFFFAOYSA-N 0 0 310.437 5.657 50 30 DKEARN CCCCCCCCCCC=C(c1ccccc1)c1ccccc1 ZINC000002170601 257214112 /nfs/dbraw/zinc/21/41/12/257214112.db2.gz YHOLYATXLIYDBK-UHFFFAOYSA-N 0 0 320.520 7.649 50 30 DKEARN COc1cccc(/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000002170841 331469029 /nfs/dbraw/zinc/46/90/29/331469029.db2.gz PIZCGTWWUXHKQT-HZHRSRAPSA-N 0 0 311.384 5.752 50 30 DKEARN Cc1cc(C)cc(/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000002170848 336221171 /nfs/dbraw/zinc/22/11/71/336221171.db2.gz FDGHPJLKIPBPCI-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN COc1ccccc1/N=C/c1c2ccccc2cc2ccccc21 ZINC000002170851 331469026 /nfs/dbraw/zinc/46/90/26/331469026.db2.gz GWBFHMHWHAYYLK-HZHRSRAPSA-N 0 0 311.384 5.752 50 30 DKEARN COc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000002170854 336221172 /nfs/dbraw/zinc/22/11/72/336221172.db2.gz LTNJYWIBNCTNJZ-HZHRSRAPSA-N 0 0 311.384 5.752 50 30 DKEARN Cc1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1C ZINC000002170891 336221144 /nfs/dbraw/zinc/22/11/44/336221144.db2.gz BKIMZIUQLSWFMX-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN Cc1cccc(/N=C/c2c3ccccc3cc3ccccc32)c1C ZINC000002170898 336221134 /nfs/dbraw/zinc/22/11/34/336221134.db2.gz QLVLYMXVCOLLFW-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN Cc1ccc(/N=C/c2c3ccccc3cc3ccccc32)c(C)c1 ZINC000002171040 180913511 /nfs/dbraw/zinc/91/35/11/180913511.db2.gz GPQSKHRGVFDOJJ-BUVRLJJBSA-N 0 0 309.412 6.360 50 30 DKEARN CN(C)c1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1 ZINC000002171136 563847451 /nfs/dbraw/zinc/84/74/51/563847451.db2.gz JPHLYBXHBAHXIZ-CJLVFECKSA-N 0 0 300.405 5.170 50 30 DKEARN Cc1cc(C)c(/N=C/c2c3ccccc3cc3ccccc32)c(C)c1 ZINC000002171243 563847383 /nfs/dbraw/zinc/84/73/83/563847383.db2.gz XVQJQIMQTXPCIG-MFKUBSTISA-N 0 0 323.439 6.669 50 30 DKEARN Clc1ccc(Cl)c(/N=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000002171260 563847215 /nfs/dbraw/zinc/84/72/15/563847215.db2.gz SGTAKOMEFRNOJB-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Clc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000002171304 563301083 /nfs/dbraw/zinc/30/10/83/563301083.db2.gz MAMVSIPIKHCFON-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Clc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1Cl ZINC000002171398 180913521 /nfs/dbraw/zinc/91/35/21/180913521.db2.gz LNNGCCYSPWQMIC-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Clc1ccc(/C=N/c2cc(Cl)ccc2Cl)c(Cl)c1 ZINC000002171419 563847315 /nfs/dbraw/zinc/84/73/15/563847315.db2.gz URPQZLJLBJZKCF-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Clc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000002171474 180913666 /nfs/dbraw/zinc/91/36/66/180913666.db2.gz FXKFFDUAJPCTKA-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN CC(=O)c1ccccc1O/C(=N/c1ccccc1)c1ccccc1 ZINC000002172913 563300911 /nfs/dbraw/zinc/30/09/11/563300911.db2.gz MGABDNYYCURZPR-QURGRASLSA-N 0 0 315.372 5.047 50 30 DKEARN c1ccc(C(=Nc2ccc3ccccc3c2)c2ccccc2)cc1 ZINC000002173387 563847301 /nfs/dbraw/zinc/84/73/01/563847301.db2.gz FPHHLLOUGZSIPE-UHFFFAOYSA-N 0 0 307.396 6.009 50 30 DKEARN CCCCCCCCCCCC(=O)c1cccc2ccccc21 ZINC000002173511 257219416 /nfs/dbraw/zinc/21/94/16/257219416.db2.gz YBVRNZTWGYQFKN-UHFFFAOYSA-N 0 0 310.481 6.943 50 30 DKEARN CCCCCCCCOc1cc(C)c(Br)cc1C ZINC000002179666 563301439 /nfs/dbraw/zinc/30/14/39/563301439.db2.gz XLAQDWJWCWBBCD-UHFFFAOYSA-N 0 0 313.279 5.805 50 30 DKEARN CCCCCCCCOc1ccc2c(C)cc(=O)oc2c1C ZINC000002180703 563301602 /nfs/dbraw/zinc/30/16/02/563301602.db2.gz IKVMYQMOCQKAES-UHFFFAOYSA-N 0 0 302.414 5.149 50 30 DKEARN CCCCCCCCCC(=O)Nc1nc2ccccc2s1 ZINC000002181313 563301353 /nfs/dbraw/zinc/30/13/53/563301353.db2.gz QMNOBDBEHIUQFV-UHFFFAOYSA-N 0 0 304.459 5.376 50 30 DKEARN O=C1/C(=C/c2ccccc2)Cc2ccccc2/C1=C/c1ccccc1 ZINC000002182831 563301445 /nfs/dbraw/zinc/30/14/45/563301445.db2.gz VJMUZPOKSLRNSH-DDACHCBRSA-N 0 0 322.407 5.436 50 30 DKEARN CCCCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000002187822 563301754 /nfs/dbraw/zinc/30/17/54/563301754.db2.gz CSKWBCRSXGRQHM-UHFFFAOYSA-N 0 0 321.461 5.132 50 30 biogenic DKEARN O=C(C=CNc1cc(Cl)ccc1O)c1cccc2ccccc21 ZINC000002198547 331469446 /nfs/dbraw/zinc/46/94/46/331469446.db2.gz RWVYMHINEVGCQL-KHPPLWFESA-N 0 0 323.779 5.007 50 30 DKEARN C(=N/c1ccc2ccccc2c1)\c1ccc(-c2ccccc2)cc1 ZINC000002226439 563920125 /nfs/dbraw/zinc/92/01/25/563920125.db2.gz ZVOBHTMVNUVVGL-JJIBRWJFSA-N 0 0 307.396 6.257 50 30 DKEARN CC(C)(C)c1cc(CC#Cc2ccccc2)cc(C(C)(C)C)c1O ZINC000002227749 563920248 /nfs/dbraw/zinc/92/02/48/563920248.db2.gz PUTGHNSQQNNMAA-UHFFFAOYSA-N 0 0 320.476 5.581 50 30 DKEARN C=CCC1(Nc2ccccc2Cc2ccccc2)CCCCC1 ZINC000002246822 563920754 /nfs/dbraw/zinc/92/07/54/563920754.db2.gz FCGGLWOZEGRQQR-UHFFFAOYSA-N 0 0 305.465 5.968 50 30 DKEARN C=CCOCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000002260442 563920808 /nfs/dbraw/zinc/92/08/08/563920808.db2.gz HKKMBTUFBSVUJF-UHFFFAOYSA-N 0 0 320.219 5.304 50 30 DKEARN C(=N/n1c2ccccc2c2ccccc21)\c1cccc2ccccc12 ZINC000002270566 563921015 /nfs/dbraw/zinc/92/10/15/563921015.db2.gz MPUVYOZABLEZFS-LFVJCYFKSA-N 0 0 320.395 5.830 50 30 DKEARN N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)[nH]c1=S ZINC000002271118 563921013 /nfs/dbraw/zinc/92/10/13/563921013.db2.gz YOEMTKHSPKQHIR-UHFFFAOYSA-N 0 0 306.365 5.089 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccccc2)o1)/C=C/c1ccccc1 ZINC000002271501 563920947 /nfs/dbraw/zinc/92/09/47/563920947.db2.gz AIDDQMLIZRUOOF-LDHFCIDVSA-N 0 0 300.357 5.242 50 30 DKEARN CCCCCCCCCCCCN1c2ccccc2C(=O)C1=O ZINC000002272127 257254258 /nfs/dbraw/zinc/25/42/58/257254258.db2.gz GQEQKTGRIPEAKW-UHFFFAOYSA-N 0 0 315.457 5.137 50 30 in-vivo DKEARN CC(C)(C)c1cc(/C=[NH+]/Cc2ccccc2)cc(C(C)(C)C)c1O ZINC000002273467 563921092 /nfs/dbraw/zinc/92/10/92/563921092.db2.gz YJGNHHONRCRXHN-HZHRSRAPSA-N 0 0 323.480 5.606 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccccc2)s1)/C=C/c1ccccc1 ZINC000002273704 262522513 /nfs/dbraw/zinc/52/25/13/262522513.db2.gz RBQUVPCPWWHCTJ-LDHFCIDVSA-N 0 0 316.425 5.711 50 30 DKEARN C(/C=N/c1ccccc1-c1nc2ccccc2[nH]1)=C\c1ccccc1 ZINC000002283805 563924799 /nfs/dbraw/zinc/92/47/99/563924799.db2.gz NPMDEOOWCOJMPR-IIXAAWDWSA-N 0 0 323.399 5.646 50 30 DKEARN CCCCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000002284923 563924903 /nfs/dbraw/zinc/92/49/03/563924903.db2.gz WRDTYWWFNLQCIJ-UHFFFAOYSA-N 0 0 322.477 5.391 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1cccc2cccnc21 ZINC000002293707 262522282 /nfs/dbraw/zinc/52/22/82/262522282.db2.gz KPHDLHXKMBXREH-UHFFFAOYSA-N 0 0 310.441 5.480 50 30 DKEARN C#CCCCCCCCCC(=O)Nc1cccc2c(C)ccnc12 ZINC000002296159 257262900 /nfs/dbraw/zinc/26/29/00/257262900.db2.gz GKXUOWRMWAOREU-UHFFFAOYSA-N 0 0 322.452 5.236 50 30 DKEARN C=CCSc1nc2ccc(Cl)cc2c(-c2ccccc2)n1 ZINC000002308214 563842744 /nfs/dbraw/zinc/84/27/44/563842744.db2.gz KEIAOISRJDRXMT-UHFFFAOYSA-N 0 0 312.825 5.228 50 30 DKEARN N#CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000002350410 563302750 /nfs/dbraw/zinc/30/27/50/563302750.db2.gz DUMILQWFIKWJNC-UHFFFAOYSA-N 0 0 320.339 5.222 50 30 biogenic DKEARN CCCCCCCNC(=O)C1c2ccccc2Oc2ccccc21 ZINC000002363809 563303036 /nfs/dbraw/zinc/30/30/36/563303036.db2.gz UEEOABDGUAGHAR-UHFFFAOYSA-N 0 0 323.436 5.011 50 30 DKEARN CCCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000002367151 563927335 /nfs/dbraw/zinc/92/73/35/563927335.db2.gz AOLWYOOWGYQDPF-UHFFFAOYSA-N 0 0 308.450 5.001 50 30 DKEARN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC ZINC000002383092 563842329 /nfs/dbraw/zinc/84/23/29/563842329.db2.gz YWEZXUNAYVCODW-RBUKOAKNSA-N 0 0 314.469 5.847 50 30 in-vitro DKEARN CCCCOc1ccc(/C=N/c2ccc(CCCC)cc2)cc1 ZINC000002390967 563332170 /nfs/dbraw/zinc/33/21/70/563332170.db2.gz OAGDRAPRLSSSQT-OQKWZONESA-N 0 0 309.453 5.959 50 30 DKEARN CCCCCCCCCNc1ncnc2c3cc(C)ccc3[nH]c21 ZINC000002425643 331470292 /nfs/dbraw/zinc/47/02/92/331470292.db2.gz YNMCJBJVSBCUJP-UHFFFAOYSA-N 0 0 324.472 5.582 50 30 DKEARN CCCCCCCNc1ncnc2c3cc(Cl)ccc3[nH]c21 ZINC000002439957 563928656 /nfs/dbraw/zinc/92/86/56/563928656.db2.gz WSLMDDUPTJNETQ-UHFFFAOYSA-N 0 0 316.836 5.147 50 30 DKEARN CCCCCCCCc1ccc(-c2ccc(C(N)=O)cc2)cc1 ZINC000002485704 563304389 /nfs/dbraw/zinc/30/43/89/563304389.db2.gz IRMMQEKTDYLGCV-UHFFFAOYSA-N 0 0 309.453 5.356 50 30 DKEARN CC1(C)CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1 ZINC000002487680 563304548 /nfs/dbraw/zinc/30/45/48/563304548.db2.gz XPDVZCSPFJQAGU-UHFFFAOYSA-N 0 0 306.409 5.115 50 30 DKEARN CCCCCCCc1ccc(-c2noc(CCCCC)n2)cc1 ZINC000002493570 563304696 /nfs/dbraw/zinc/30/46/96/563304696.db2.gz VLGYXZPBAUPVHV-UHFFFAOYSA-N 0 0 314.473 5.982 50 30 DKEARN O=C1C[C@@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 ZINC000002518865 563307281 /nfs/dbraw/zinc/30/72/81/563307281.db2.gz WDSHVJFXENTSBF-FQEVSTJZSA-N 0 0 310.396 5.354 50 30 DKEARN O=[N+]([O-])c1ccc(C#Cc2c3ccccc3cc3ccccc32)cc1 ZINC000002518990 563616222 /nfs/dbraw/zinc/61/62/22/563616222.db2.gz STLIQNHVPOSJRJ-UHFFFAOYSA-N 0 0 323.351 5.301 50 30 DKEARN CCCCCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1 ZINC000002522869 331471094 /nfs/dbraw/zinc/47/10/94/331471094.db2.gz YABQOLANVLHEPV-CJLVFECKSA-N 0 0 306.409 5.268 50 30 DKEARN CCCCCCCCCCc1ccc(C(=O)C(F)(F)F)cc1 ZINC000002528207 563307593 /nfs/dbraw/zinc/30/75/93/563307593.db2.gz GJNWUVBDBVUZKP-UHFFFAOYSA-N 0 0 314.391 6.115 50 30 DKEARN CCCCCCCC(=O)Oc1ccc(C2SCCS2)cc1 ZINC000002534621 563350646 /nfs/dbraw/zinc/35/06/46/563350646.db2.gz ZPIDYXHPFGSNPQ-UHFFFAOYSA-N 0 0 324.511 5.431 50 30 DKEARN COc1ccc2c(c1)C(=O)/C(=C/c1cccc3ccccc13)CC2 ZINC000002549129 563308546 /nfs/dbraw/zinc/30/85/46/563308546.db2.gz XYOBHXUVULLJQM-QGOAFFKASA-N 0 0 314.384 5.061 50 30 DKEARN Cc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1 ZINC000002561542 563309089 /nfs/dbraw/zinc/30/90/89/563309089.db2.gz ZOHRJWZZEQOYQG-UHFFFAOYSA-N 0 0 311.384 5.172 50 30 DKEARN CCCCn1c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000002575408 563939380 /nfs/dbraw/zinc/93/93/80/563939380.db2.gz XMTBXTLDFXEMPG-UHFFFAOYSA-N 0 0 315.420 5.076 50 30 DKEARN CCCCCCCCCc1ccc(Oc2ccccc2C=O)cc1 ZINC000002576485 331471314 /nfs/dbraw/zinc/47/13/14/331471314.db2.gz USKNEHHWGYJIGX-UHFFFAOYSA-N 0 0 324.464 6.585 50 30 DKEARN Cc1ccc(C(=O)/C=C/S/C=C/C(=O)c2ccc(C)cc2)cc1 ZINC000002581935 563310641 /nfs/dbraw/zinc/31/06/41/563310641.db2.gz XNRWHKNTDVFOBH-PHEQNACWSA-N 0 0 322.429 5.130 50 30 DKEARN CCCCCc1ccc(/N=C/c2ccc(OCCCC)cc2)cc1 ZINC000002584507 331471302 /nfs/dbraw/zinc/47/13/02/331471302.db2.gz HRVNADYIJXVWHM-PTGBLXJZSA-N 0 0 323.480 6.349 50 30 DKEARN CCCCCCCc1ccc(/N=C/c2ccc(OCC)cc2)cc1 ZINC000002584509 331471119 /nfs/dbraw/zinc/47/11/19/331471119.db2.gz FPODOKAXFSGBSS-PTGBLXJZSA-N 0 0 323.480 6.349 50 30 DKEARN c1ccc(-c2ccc(NC3=Nc4cccc5cccc3c45)cc2)cc1 ZINC000002589361 563310543 /nfs/dbraw/zinc/31/05/43/563310543.db2.gz MCTSJQFPSUNGOB-UHFFFAOYSA-N 0 0 320.395 6.011 50 30 DKEARN CCCCCCC(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2 ZINC000002742954 563940565 /nfs/dbraw/zinc/94/05/65/563940565.db2.gz AXZOWHAMLRMHDZ-ZDUSSCGKSA-N 0 0 318.486 5.044 50 30 DKEARN CCCCCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 ZINC000002742955 180951155 /nfs/dbraw/zinc/95/11/55/180951155.db2.gz AXZOWHAMLRMHDZ-CYBMUJFWSA-N 0 0 318.486 5.044 50 30 DKEARN FC(F)(F)c1cc(/N=C/c2c[nH]c3ccccc23)ccc1Cl ZINC000002749872 563940630 /nfs/dbraw/zinc/94/06/30/563940630.db2.gz RHABPTIDOQCWNN-ODCIPOBUSA-N 0 0 322.717 5.591 50 30 DKEARN CCCCCCCC(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000002752360 563312377 /nfs/dbraw/zinc/31/23/77/563312377.db2.gz VRDRCIBDVGRAEQ-UHFFFAOYSA-N 0 0 310.850 5.249 50 30 DKEARN CC(C)(C)c1ccc(O)c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 ZINC000002765776 563940804 /nfs/dbraw/zinc/94/08/04/563940804.db2.gz FELDZLCYBNZKIZ-HOGMWEGNSA-N 0 0 324.380 5.014 50 30 DKEARN Clc1ccccc1/C=N/N=C(c1ccccc1)c1ccccc1 ZINC000002771215 563312927 /nfs/dbraw/zinc/31/29/27/563312927.db2.gz ARPOXCMVMFZYMK-PXLXIMEGSA-N 0 0 318.807 5.212 50 30 DKEARN CCCCCCCCCC(=O)Nc1nc(C(C)(C)C)cs1 ZINC000002772505 519977740 /nfs/dbraw/zinc/97/77/40/519977740.db2.gz DGSMVMUFCMDOHX-UHFFFAOYSA-N 0 0 310.507 5.520 50 30 DKEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ccccc2c1 ZINC000002826023 180961638 /nfs/dbraw/zinc/96/16/38/180961638.db2.gz MLOKWEYJRZXPOH-JJIBRWJFSA-N 0 0 322.411 6.334 50 30 DKEARN CCCCCCCC(=O)CCCC(=O)Nc1ccc(C)cc1 ZINC000002835870 519962094 /nfs/dbraw/zinc/96/20/94/519962094.db2.gz FUKVCVGMRWXFAY-UHFFFAOYSA-N 0 0 303.446 5.033 50 30 DKEARN CN(C)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000002839565 563314267 /nfs/dbraw/zinc/31/42/67/563314267.db2.gz PSZLRCKMWNDAPU-CJLVFECKSA-N 0 0 315.420 5.247 50 30 DKEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1cccc2ccccc12 ZINC000002839568 180963012 /nfs/dbraw/zinc/96/30/12/180963012.db2.gz WRLQQQYBICLMHP-JJIBRWJFSA-N 0 0 322.411 6.334 50 30 DKEARN CCN(CC)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000002848749 563314807 /nfs/dbraw/zinc/31/48/07/563314807.db2.gz SXNTYJPBFNBLFV-UDWIEESQSA-N 0 0 321.251 5.590 50 30 DKEARN O=C(C=CNc1ccc(Nc2ccccc2)cc1)c1cccs1 ZINC000002852929 527598205 /nfs/dbraw/zinc/59/82/05/527598205.db2.gz DJCMGPPQPQFVRT-OUKQBFOZSA-N 0 0 320.417 5.300 50 30 DKEARN O=C(C=CNc1ccccc1Oc1ccccc1)c1cccs1 ZINC000002855684 180963834 /nfs/dbraw/zinc/96/38/34/180963834.db2.gz IDYKGUVVPJFABB-OUKQBFOZSA-N 0 0 321.401 5.349 50 30 DKEARN C[C@H](Sc1nc(-c2ccccc2)ccc1C#N)c1ccccc1 ZINC000002863399 563940886 /nfs/dbraw/zinc/94/08/86/563940886.db2.gz IGLSGJNUJLTZTM-HNNXBMFYSA-N 0 0 316.429 5.474 50 30 DKEARN C[C@@H](Sc1nc(-c2ccccc2)ccc1C#N)c1ccccc1 ZINC000002863400 563940923 /nfs/dbraw/zinc/94/09/23/563940923.db2.gz IGLSGJNUJLTZTM-OAHLLOKOSA-N 0 0 316.429 5.474 50 30 DKEARN C=CCN(CC=C)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000002886248 563723146 /nfs/dbraw/zinc/72/31/46/563723146.db2.gz ULGGZCBZMXASKQ-UHFFFAOYSA-N 0 0 322.433 5.083 50 30 DKEARN CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000002891359 180968243 /nfs/dbraw/zinc/96/82/43/180968243.db2.gz GXFIIQQJBNWWLP-UDWIEESQSA-N 0 0 321.251 5.590 50 30 DKEARN CC(C)(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000002892597 563343947 /nfs/dbraw/zinc/34/39/47/563343947.db2.gz YWJUWNSDJZUZOJ-LPYMAVHISA-N 0 0 322.477 5.547 50 30 DKEARN CCCCCCCO[C@]1(c2ccccc2)OC(=O)c2ccccc21 ZINC000002893093 520061287 /nfs/dbraw/zinc/06/12/87/520061287.db2.gz KHSAIRWSAIACLJ-OAQYLSRUSA-N 0 0 324.420 5.045 50 30 biogenic DKEARN Cc1cc(C)c(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)c1 ZINC000002894919 563317568 /nfs/dbraw/zinc/31/75/68/563317568.db2.gz AAOYAXWQKQXTAC-HZHRSRAPSA-N 0 0 314.432 6.106 50 30 DKEARN O=[N+]([O-])c1ccc(C#Cc2ccc3cc4ccccc4cc3c2)cc1 ZINC000002895908 180968452 /nfs/dbraw/zinc/96/84/52/180968452.db2.gz WNZMKZCJOFTJCK-UHFFFAOYSA-N 0 0 323.351 5.301 50 30 DKEARN CCCCCCCCc1ccc(-c2ccc(O)c(F)c2)nc1 ZINC000002921584 563318430 /nfs/dbraw/zinc/31/84/30/563318430.db2.gz DOTLVJLGYNZTHV-UHFFFAOYSA-N 0 0 301.405 5.496 50 30 DKEARN CC(=CC(=O)c1ccc(C)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000002948912 563317938 /nfs/dbraw/zinc/31/79/38/563317938.db2.gz YYCOBDQBCSRHKT-JLHYYAGUSA-N 0 0 319.326 5.212 50 30 DKEARN Cc1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002994176 563320512 /nfs/dbraw/zinc/32/05/12/563320512.db2.gz QHQGMQHKUSCAJU-FOCLMDBBSA-N 0 0 313.400 5.471 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1cc(-c2ccccc2)ccc1O ZINC000003032485 563346493 /nfs/dbraw/zinc/34/64/93/563346493.db2.gz YXXYBWRIWALDGZ-CIAFOILYSA-N 0 0 323.779 5.169 50 30 DKEARN CC(C)(C)c1ccc(Oc2cc(C(F)(F)F)cnc2C#N)cc1 ZINC000003047584 563941806 /nfs/dbraw/zinc/94/18/06/563941806.db2.gz MAGOVEGYEFNZGO-UHFFFAOYSA-N 0 0 320.314 5.062 50 30 DKEARN Cc1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1 ZINC000003065437 563905774 /nfs/dbraw/zinc/90/57/74/563905774.db2.gz ROIUZIKWOMDTPL-UHFFFAOYSA-N 0 0 301.393 5.207 50 30 DKEARN CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000003071380 520007974 /nfs/dbraw/zinc/00/79/74/520007974.db2.gz LFUHZZBSKQGQKA-UHFFFAOYSA-N 0 0 315.457 5.204 50 30 DKEARN CCCCCCCCCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000003080967 519977217 /nfs/dbraw/zinc/97/72/17/519977217.db2.gz VZTNAZHGRCUTJO-UHFFFAOYSA-N 0 0 316.272 6.073 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1ccc(SC)cc1 ZINC000003080997 563428697 /nfs/dbraw/zinc/42/86/97/563428697.db2.gz VJSKUARLVILOSA-UHFFFAOYSA-N 0 0 305.487 5.654 50 30 DKEARN CCCOc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000003082165 563439762 /nfs/dbraw/zinc/43/97/62/563439762.db2.gz GDIMANQHQSGLIP-FYJGNVAPSA-N 0 0 324.449 5.038 50 30 DKEARN Clc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1Cl ZINC000003089865 563321935 /nfs/dbraw/zinc/32/19/35/563321935.db2.gz FVNBWPIUDLJQMR-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Clc1ccc(/C=N/c2cccc(Cl)c2Cl)c(Cl)c1 ZINC000003090363 563439876 /nfs/dbraw/zinc/43/98/76/563439876.db2.gz IAASGXPHUNQLLZ-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN Oc1ccc(Cl)cc1/N=C/c1c(Cl)cccc1Cl ZINC000003091560 568416829 /nfs/dbraw/zinc/41/68/29/568416829.db2.gz CXWPDCSEVRZHOS-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN FC(F)(F)c1ccc(N=C2c3ccccc3-c3ccccc32)cc1 ZINC000003091658 563847427 /nfs/dbraw/zinc/84/74/27/563847427.db2.gz BKOFRRRTLKGNBM-UHFFFAOYSA-N 0 0 323.317 5.855 50 30 DKEARN Fc1ccccc1CO/N=C/c1sc2ccccc2c1Cl ZINC000003104920 563942145 /nfs/dbraw/zinc/94/21/45/563942145.db2.gz LRWKLYOVPDTNSP-DJKKODMXSA-N 0 0 319.788 5.245 50 30 DKEARN Cc1ccc(CO/N=C/c2sc3ccccc3c2Cl)cc1 ZINC000003104924 563942133 /nfs/dbraw/zinc/94/21/33/563942133.db2.gz KFNVAWZCYPILMA-VXLYETTFSA-N 0 0 315.825 5.414 50 30 DKEARN CCCCCc1ccc(-c2ccc(C(=O)OCCC#N)cc2)cc1 ZINC000003108525 563942025 /nfs/dbraw/zinc/94/20/25/563942025.db2.gz YRJJOPMRYGKASF-UHFFFAOYSA-N 0 0 321.420 5.157 50 30 DKEARN Clc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000003113871 180982677 /nfs/dbraw/zinc/98/26/77/180982677.db2.gz PNJOOUYLDQTGIV-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN CC(C)(C)c1ccc(C#CC#Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000003117675 563624336 /nfs/dbraw/zinc/62/43/36/563624336.db2.gz RCQHHUORJRJFLG-UHFFFAOYSA-N 0 0 314.472 5.685 50 30 DKEARN CCCCCCCCCCCCSc1nnc(N)s1 ZINC000003119461 520014143 /nfs/dbraw/zinc/01/41/43/520014143.db2.gz NJCOPQYTKLRCAR-UHFFFAOYSA-N 0 0 301.525 5.133 50 30 DKEARN O=C1c2ccccc2C=CC1=C(c1ccccc1)c1ccccc1 ZINC000003122306 563322585 /nfs/dbraw/zinc/32/25/85/563322585.db2.gz VUUVHDZVBPDIOJ-UHFFFAOYSA-N 0 0 308.380 5.398 50 30 DKEARN COc1ccc(C(=Nc2ccccc2)Nc2ccc(C)cc2)cc1 ZINC000003122912 180982994 /nfs/dbraw/zinc/98/29/94/180982994.db2.gz CMFNRVSLIIXSGQ-UHFFFAOYSA-N 0 0 316.404 5.194 50 30 DKEARN O=C1c2ccccc2SC/C1=C\c1ccc2ccccc2c1 ZINC000003126265 563322213 /nfs/dbraw/zinc/32/22/13/563322213.db2.gz SNJOBXKJBZNHTE-SFQUDFHCSA-N 0 0 302.398 5.212 50 30 DKEARN N#Cc1ccc(-c2ccccc2)nc1Sc1ccc(Cl)cc1 ZINC000003128227 563942229 /nfs/dbraw/zinc/94/22/29/563942229.db2.gz DUSDIFJZYWOHCM-UHFFFAOYSA-N 0 0 322.820 5.425 50 30 DKEARN Cc1ccc(Sc2nc(-c3ccccc3)ccc2C#N)cc1 ZINC000003128230 563942354 /nfs/dbraw/zinc/94/23/54/563942354.db2.gz SOKAINBZQVMDFB-UHFFFAOYSA-N 0 0 302.402 5.080 50 30 DKEARN Cc1cccc(Sc2nc(-c3ccccc3)ccc2C#N)c1 ZINC000003128231 563942339 /nfs/dbraw/zinc/94/23/39/563942339.db2.gz ZQGWDTHNXYCMHT-UHFFFAOYSA-N 0 0 302.402 5.080 50 30 DKEARN N#Cc1ccc(-c2ccccc2)nc1Sc1cccc(Cl)c1 ZINC000003128232 180983590 /nfs/dbraw/zinc/98/35/90/180983590.db2.gz BXKJQUASQAOKSM-UHFFFAOYSA-N 0 0 322.820 5.425 50 30 DKEARN N#Cc1ccc(-c2ccccc2)nc1Oc1ccc(Cl)cc1 ZINC000003128234 563942335 /nfs/dbraw/zinc/94/23/35/563942335.db2.gz FFCSDAVDRKBJBM-UHFFFAOYSA-N 0 0 306.752 5.066 50 30 DKEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1Sc1ccccc1 ZINC000003128241 563942289 /nfs/dbraw/zinc/94/22/89/563942289.db2.gz VUUQICLXGLMBDG-UHFFFAOYSA-N 0 0 322.820 5.425 50 30 DKEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccccc1 ZINC000003128245 563942235 /nfs/dbraw/zinc/94/22/35/563942235.db2.gz DVMQTTCPYYTCHF-UHFFFAOYSA-N 0 0 306.752 5.066 50 30 DKEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1 ZINC000003128247 563942328 /nfs/dbraw/zinc/94/23/28/563942328.db2.gz LIXFRJCDSLOBKI-UHFFFAOYSA-N 0 0 324.742 5.205 50 30 DKEARN N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccc(F)cc1 ZINC000003128331 563942341 /nfs/dbraw/zinc/94/23/41/563942341.db2.gz GDFIXHAFCCWZFC-UHFFFAOYSA-N 0 0 324.355 5.050 50 30 aggregator DKEARN N#Cc1ccc(-c2ccc(F)cc2)nc1SCc1ccccc1 ZINC000003128335 563942237 /nfs/dbraw/zinc/94/22/37/563942237.db2.gz UHCFLORQCDCWLG-UHFFFAOYSA-N 0 0 320.392 5.052 50 30 DKEARN Cc1cc(C)cc(Oc2nc(-c3ccc(F)cc3)ccc2C#N)c1 ZINC000003128343 180983871 /nfs/dbraw/zinc/98/38/71/180983871.db2.gz ZQWSEDUVNOAOJT-UHFFFAOYSA-N 0 0 318.351 5.169 50 30 DKEARN FC(F)(F)C(=C1C2CC3(F)CC1CC(F)(C2)C3)C(F)(F)F ZINC000003130681 563322489 /nfs/dbraw/zinc/32/24/89/563322489.db2.gz QWFIIAJFBDXJJM-UHFFFAOYSA-N 0 0 320.223 5.048 50 30 DKEARN CCCCCCCCCCOc1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000003130917 180984024 /nfs/dbraw/zinc/98/40/24/180984024.db2.gz PPPOXKGZLFCWTM-CCEZHUSRSA-N 0 0 305.418 5.454 50 30 DKEARN Cc1cc(Cl)ccc1Oc1ncc(-c2ccccc2)cc1C#N ZINC000003133102 563942331 /nfs/dbraw/zinc/94/23/31/563942331.db2.gz HISOYZAZYGIWMQ-UHFFFAOYSA-N 0 0 320.779 5.374 50 30 DKEARN CC(C)(/C=N/OCc1ccc(Cl)cc1)Sc1ccccc1 ZINC000003134248 518505355 /nfs/dbraw/zinc/50/53/55/518505355.db2.gz UFFWOZOIUJXLFE-CPNJWEJPSA-N 0 0 319.857 5.413 50 30 DKEARN CCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1 ZINC000003142268 563636379 /nfs/dbraw/zinc/63/63/79/563636379.db2.gz FMEGUMSGMUCCQF-UHFFFAOYSA-N 0 0 324.464 6.047 50 30 DKEARN CCCCC[C@H]1CCC(c2ccc(-c3ccccc3)cc2)=CC1=O ZINC000003145584 563942520 /nfs/dbraw/zinc/94/25/20/563942520.db2.gz GEADXAGKMPHSFP-NRFANRHFSA-N 0 0 318.460 6.296 50 30 DKEARN CCCCC[C@@H]1CCC(c2ccc(-c3ccccc3)cc2)=CC1=O ZINC000003145585 563942457 /nfs/dbraw/zinc/94/24/57/563942457.db2.gz GEADXAGKMPHSFP-OAQYLSRUSA-N 0 0 318.460 6.296 50 30 DKEARN CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C(C)=O ZINC000003149567 563637760 /nfs/dbraw/zinc/63/77/60/563637760.db2.gz VWKJKBFZSVVPNV-JXAWBTAJSA-N 0 0 321.445 5.012 50 30 DKEARN CCN1c2sc(C)c(C)c2S/C1=C/C=N/c1ccccc1 ZINC000003151752 563639249 /nfs/dbraw/zinc/63/92/49/563639249.db2.gz SSGHMYFVLSBEQG-MIKCAUBTSA-N 0 0 314.479 5.541 50 30 DKEARN CCn1c2ccccc2c2cc(/C=N/c3ccccc3C#N)ccc21 ZINC000003152244 563323234 /nfs/dbraw/zinc/32/32/34/563323234.db2.gz CRWHRAZKQYDHRJ-BUVRLJJBSA-N 0 0 323.399 5.437 50 30 DKEARN CC(=Nc1ccccc1)NC(=C(Cl)Cl)c1ccccc1 ZINC000003155626 563323310 /nfs/dbraw/zinc/32/33/10/563323310.db2.gz YIWGFKZXZGNVCT-UHFFFAOYSA-N 0 0 305.208 5.130 50 30 DKEARN CCCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1 ZINC000003157326 520034567 /nfs/dbraw/zinc/03/45/67/520034567.db2.gz NPQRYPPCOUFFHH-UHFFFAOYSA-N 0 0 302.245 5.084 50 30 DKEARN Brc1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000003157974 563323272 /nfs/dbraw/zinc/32/32/72/563323272.db2.gz ZKBFSKUQQHRGSH-XDHOZWIPSA-N 0 0 310.194 5.353 50 30 DKEARN CCCCCCCCC(=O)Nc1ccc(Br)cc1 ZINC000003160026 563323128 /nfs/dbraw/zinc/32/31/28/563323128.db2.gz KJYZLTFOXQLGBI-UHFFFAOYSA-N 0 0 312.251 5.138 50 30 DKEARN Cc1ccc(/C=C2\C[C@@H](c3ccccc3)c3ccccc3C2=O)cc1 ZINC000003177777 563942667 /nfs/dbraw/zinc/94/26/67/563942667.db2.gz NIRIKABXXZPISN-FIWMFUAISA-N 0 0 324.423 5.797 50 30 DKEARN Cc1ccc(/C=C2\C[C@H](c3ccccc3)c3ccccc3C2=O)cc1 ZINC000003177781 563942663 /nfs/dbraw/zinc/94/26/63/563942663.db2.gz NIRIKABXXZPISN-QFXGEWDLSA-N 0 0 324.423 5.797 50 30 DKEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1 ZINC000003180202 563942581 /nfs/dbraw/zinc/94/25/81/563942581.db2.gz XVFMKHMXKYDTLQ-XSFVSMFZSA-N 0 0 302.333 5.012 50 30 DKEARN O=C(/C=C/C=C/c1ccccc1)c1ccc2c3c(cccc31)CC2 ZINC000003184438 563622238 /nfs/dbraw/zinc/62/22/38/563622238.db2.gz SOZUVCTYJPAVKY-XFRMRLMGSA-N 0 0 310.396 5.391 50 30 DKEARN COc1ccc(/C=N/c2cccc3ccccc32)c2ccccc12 ZINC000003192863 180990149 /nfs/dbraw/zinc/99/01/49/180990149.db2.gz FRAXWLHEHUHRCF-HZHRSRAPSA-N 0 0 311.384 5.752 50 30 DKEARN Clc1ccc(/C=N/c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000003199908 563846767 /nfs/dbraw/zinc/84/67/67/563846767.db2.gz RRFPPNUZXMNIBU-CNHKJKLMSA-N 0 0 319.018 6.051 50 30 DKEARN C=CCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2)nc1 ZINC000003204601 262521925 /nfs/dbraw/zinc/52/19/25/262521925.db2.gz QCUODBJIBFYYJN-UHFFFAOYSA-N 0 0 319.492 6.551 50 30 DKEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cc2C)c1 ZINC000003213692 180992431 /nfs/dbraw/zinc/99/24/31/180992431.db2.gz MJQBCHSAFPKLLY-UHFFFAOYSA-N 0 0 322.452 5.393 50 30 DKEARN Cc1cccc(/C=C2\CC(C)C/C(=C/c3cccc(C)c3)C2=O)c1 ZINC000003216258 563920844 /nfs/dbraw/zinc/92/08/44/563920844.db2.gz DBBGGMCVJOAHAD-BILXGNRESA-N 0 0 316.444 5.769 50 30 DKEARN CCCCCCCCSc1ccc2c3c(cccc31)C(=O)N2 ZINC000003237272 257267226 /nfs/dbraw/zinc/26/72/26/257267226.db2.gz GRPUPYURGPNSSE-UHFFFAOYSA-N 0 0 313.466 5.858 50 30 DKEARN CCCCCCCCN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000003259256 257267215 /nfs/dbraw/zinc/26/72/15/257267215.db2.gz WHHIEPBEFAZURJ-UHFFFAOYSA-N 0 0 323.893 5.248 50 30 DKEARN O=C1c2ccccc2CC/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000003320783 331479611 /nfs/dbraw/zinc/47/96/11/331479611.db2.gz JVAMMZBJUMLXEZ-PGMHBOJBSA-N 0 0 310.396 5.566 50 30 DKEARN C=C(C)Cn1c(-c2ccccc2)c(-c2ccccc2)n(C)c1=S ZINC000003323256 181005680 /nfs/dbraw/zinc/00/56/80/181005680.db2.gz MMLLTWSYTSEENO-UHFFFAOYSA-N 0 0 320.461 5.466 50 30 DKEARN N#CC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 ZINC000003326719 181005641 /nfs/dbraw/zinc/00/56/41/181005641.db2.gz VMQOAYUAXDFVDB-UHFFFAOYSA-N 0 0 317.819 5.392 50 30 DKEARN Cc1ccc(/C=C2\CCC/C(=C/c3ccc(C)s3)C2=O)s1 ZINC000003329698 181006202 /nfs/dbraw/zinc/00/62/02/181006202.db2.gz CBTLOJPWSRXZDD-YCRUPXPOSA-N 0 0 314.475 5.646 50 30 DKEARN O=C1C(=C2SCCCS2)CC/C1=C\c1ccc(Cl)cc1 ZINC000003351223 181010635 /nfs/dbraw/zinc/01/06/35/181010635.db2.gz HBEWNRVJTVDRNF-ZRDIBKRKSA-N 0 0 322.882 5.168 50 30 DKEARN CC(C)CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000003362592 181011693 /nfs/dbraw/zinc/01/16/93/181011693.db2.gz LZACCZSESHVZAC-XDJHFCHBSA-N 0 0 320.432 5.324 50 30 DKEARN Clc1ccccc1C/N=C/c1cc2ccccc2nc1Cl ZINC000003399071 181015202 /nfs/dbraw/zinc/01/52/02/181015202.db2.gz ZFQCRCNGLYUTKS-RGVLZGJSSA-N 0 0 315.203 5.161 50 30 DKEARN C=CCn1c(C)cc(C(C)(C)c2cc(C)n(CC=C)c2C)c1C ZINC000003450836 181021389 /nfs/dbraw/zinc/02/13/89/181021389.db2.gz NGTHHIFRAVJLJQ-UHFFFAOYSA-N 0 0 310.485 5.221 50 30 DKEARN Clc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1 ZINC000003462099 181023661 /nfs/dbraw/zinc/02/36/61/181023661.db2.gz MBVLIDUAGKTFES-LPYMAVHISA-N 0 0 316.791 5.192 50 30 DKEARN CCCCCCCOc1ccc(-c2nc(CCC)no2)cc1 ZINC000003584707 520062286 /nfs/dbraw/zinc/06/22/86/520062286.db2.gz VHTUVWWZHZVXOH-UHFFFAOYSA-N 0 0 302.418 5.038 50 30 DKEARN CCCCCCCCCCCc1nc(-c2ccncc2)no1 ZINC000003584751 181037458 /nfs/dbraw/zinc/03/74/58/181037458.db2.gz JUXWJKTWKZKURO-UHFFFAOYSA-N 0 0 301.434 5.205 50 30 DKEARN CCSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N ZINC000003637012 181043094 /nfs/dbraw/zinc/04/30/94/181043094.db2.gz YODCEZUSLPTOFG-UHFFFAOYSA-N 0 0 322.355 5.060 50 30 DKEARN CC(C)n1cc(/C=C2\Sc3ccccc3C2=O)c2ccccc21 ZINC000003656394 181044131 /nfs/dbraw/zinc/04/41/31/181044131.db2.gz JPJQCZIDYAIGTJ-ODLFYWEKSA-N 0 0 319.429 5.552 50 30 DKEARN CCc1cccc2c(/C=C3/Sc4ccccc4C3=O)c[nH]c21 ZINC000003656395 181044122 /nfs/dbraw/zinc/04/41/22/181044122.db2.gz KJNOVCQKAPPTSY-LICLKQGHSA-N 0 0 305.402 5.060 50 30 DKEARN C=CCOc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000003660963 181044195 /nfs/dbraw/zinc/04/41/95/181044195.db2.gz KUWAUYGJZSLBQQ-VXLYETTFSA-N 0 0 322.191 5.014 50 30 DKEARN N#CCCC1(CCC#N)c2ccccc2-c2nc3ccccc3cc21 ZINC000003663259 181044153 /nfs/dbraw/zinc/04/41/53/181044153.db2.gz BXGVHQYKSMWIEK-UHFFFAOYSA-N 0 0 323.399 5.109 50 30 DKEARN C[C@H]1CCc2c(C#N)c(/N=C/C=C/c3ccccc3)sc2C1 ZINC000003664732 181043975 /nfs/dbraw/zinc/04/39/75/181043975.db2.gz FGQLBGBXYBWIOX-ONWSQNFSSA-N 0 0 306.434 5.160 50 30 DKEARN CCCCCCCCCCOC(=O)Nc1ccc(Cl)cc1 ZINC000003667139 520020202 /nfs/dbraw/zinc/02/02/02/520020202.db2.gz CLAIQECQUBKOJH-UHFFFAOYSA-N 0 0 311.853 6.029 50 30 DKEARN SCCCCCCOc1cccc(Oc2ccccc2)c1 ZINC000003876714 526388805 /nfs/dbraw/zinc/38/88/05/526388805.db2.gz QIRZPDPOOMSPOL-UHFFFAOYSA-N 0 0 302.439 5.348 50 30 DKEARN CCCCCC(=O)Oc1ccc(/N=N/c2ccc(C#N)cc2)cc1 ZINC000003894604 181053466 /nfs/dbraw/zinc/05/34/66/181053466.db2.gz MOKZWRWUQFDERA-QURGRASLSA-N 0 0 321.380 5.459 50 30 biogenic DKEARN Cc1cccc(/C=C2\CCC/C(=C/c3cccc(C)c3)C2=O)c1 ZINC000003894987 181053828 /nfs/dbraw/zinc/05/38/28/181053828.db2.gz ZZYOFKXXCCXKBI-TVGQLCNQSA-N 0 0 302.417 5.523 50 30 DKEARN Cc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000003895002 181053472 /nfs/dbraw/zinc/05/34/72/181053472.db2.gz AWIXCJRHONZOBA-NNFYUIBOSA-N 0 0 316.444 5.769 50 30 DKEARN Cc1ccccc1/C=C1\CC(C)C/C(=C\c2ccccc2C)C1=O ZINC000003895149 181053824 /nfs/dbraw/zinc/05/38/24/181053824.db2.gz VVRXZZNHDYNMMC-NNFYUIBOSA-N 0 0 316.444 5.769 50 30 DKEARN CCc1ccc(/C=C2\CC/C(=C\c3ccc(CC)cc3)C2=O)cc1 ZINC000003895161 181053801 /nfs/dbraw/zinc/05/38/01/181053801.db2.gz JVJMHUCDTNTGGY-YHARCJFQSA-N 0 0 316.444 5.641 50 30 DKEARN CCCCCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 ZINC000003895314 181053516 /nfs/dbraw/zinc/05/35/16/181053516.db2.gz XZSCEOWFUWSPMC-NBVRZTHBSA-N 0 0 306.405 5.078 50 30 DKEARN CCCCCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000003895356 181053586 /nfs/dbraw/zinc/05/35/86/181053586.db2.gz LQWBZZYRHNXDGZ-KNTRCKAVSA-N 0 0 320.432 5.468 50 30 DKEARN CCC(C)(C)C1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1 ZINC000003895387 181053762 /nfs/dbraw/zinc/05/37/62/181053762.db2.gz PXFMSLCKOSVPKO-WXUKJITCSA-N 0 0 324.420 5.755 50 30 DKEARN CCN(CC)c1ccc(/C=C2\CC[C@H](C3CCCC3)C2=O)cc1 ZINC000003895458 181053739 /nfs/dbraw/zinc/05/37/39/181053739.db2.gz MEWRVUFQFLRCIY-PHKMIBKXSA-N 0 0 311.469 5.086 50 30 DKEARN CCN(CC)c1ccc(/C=C2\CC[C@@H](C3CCCC3)C2=O)cc1 ZINC000003895460 181053680 /nfs/dbraw/zinc/05/36/80/181053680.db2.gz MEWRVUFQFLRCIY-POLXVDLBSA-N 0 0 311.469 5.086 50 30 DKEARN C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccccc1 ZINC000003896881 181054283 /nfs/dbraw/zinc/05/42/83/181054283.db2.gz AUTIDUMKGDWIMK-LFVJCYFKSA-N 0 0 315.460 5.905 50 30 DKEARN Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21 ZINC000003898786 181054114 /nfs/dbraw/zinc/05/41/14/181054114.db2.gz XLIOWNQLMHXRCM-PKNBQFBNSA-N 0 0 317.413 5.289 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc3oc4ccccc4c3c2)cc1 ZINC000003898788 181054105 /nfs/dbraw/zinc/05/41/05/181054105.db2.gz KTBZWILIGSSVJV-XYOKQWHBSA-N 0 0 312.368 5.791 50 30 DKEARN CC(C)N=Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000003898795 181054152 /nfs/dbraw/zinc/05/41/52/181054152.db2.gz VOMIMUWZRONIPP-UHFFFAOYSA-N 0 0 307.422 5.285 50 30 DKEARN Cc1cccc(NN=C(c2ccccc2)c2ccc(F)cc2)c1C ZINC000003908993 181056417 /nfs/dbraw/zinc/05/64/17/181056417.db2.gz MLQHNGSCFVDTFK-DARPEHSRSA-N 0 0 318.395 5.307 50 30 DKEARN CC(=NNc1ccc(Cl)cc1C)c1cc2ccccc2s1 ZINC000003909143 181056382 /nfs/dbraw/zinc/05/63/82/181056382.db2.gz TZTYDOAQFHLIQB-XDHOZWIPSA-N 0 0 314.841 5.699 50 30 DKEARN C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccncc1 ZINC000003909337 181057028 /nfs/dbraw/zinc/05/70/28/181057028.db2.gz MDMVOODOQUVIFZ-BUVRLJJBSA-N 0 0 316.448 5.300 50 30 DKEARN C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1cccnc1 ZINC000003909351 181057064 /nfs/dbraw/zinc/05/70/64/181057064.db2.gz ASKZFCKVVSXGBI-BUVRLJJBSA-N 0 0 316.448 5.300 50 30 DKEARN Clc1ccc(C=NN=c2[nH]c3ccccc3s2)c(Cl)c1 ZINC000003909443 181057248 /nfs/dbraw/zinc/05/72/48/181057248.db2.gz YUPRYQYVCWVVLK-CAOOACKPSA-N 0 0 322.220 5.049 50 30 DKEARN CC(C)(C)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000003909571 181057304 /nfs/dbraw/zinc/05/73/04/181057304.db2.gz RPTVVRZOVZBRQS-XDHOZWIPSA-N 0 0 309.438 5.040 50 30 DKEARN Cc1cc(C)c(C#N)c(SCc2cc(Cl)ccc2Cl)n1 ZINC000003953679 181058901 /nfs/dbraw/zinc/05/89/01/181058901.db2.gz OBOLNOCLDVGYRJ-UHFFFAOYSA-N 0 0 323.248 5.169 50 30 DKEARN Cc1cc(C)c(C#N)c(SCc2cccc3ccccc32)n1 ZINC000003953682 181058609 /nfs/dbraw/zinc/05/86/09/181058609.db2.gz COHFPXHEDNKXAE-UHFFFAOYSA-N 0 0 304.418 5.016 50 30 DKEARN Cc1[nH]c2ccccc2c1C(=O)/C=C/c1cccc2ccccc12 ZINC000004006887 181061295 /nfs/dbraw/zinc/06/12/95/181061295.db2.gz WHCUCWRUVIPMHN-BUHFOSPRSA-N 0 0 311.384 5.526 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000004013304 181061998 /nfs/dbraw/zinc/06/19/98/181061998.db2.gz GSQGUMFXFLWUJU-XBXARRHUSA-N 0 0 311.595 5.543 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000004013309 181062071 /nfs/dbraw/zinc/06/20/71/181062071.db2.gz AMGBLZXMRBTAOL-FPYGCLRLSA-N 0 0 311.595 5.543 50 30 DKEARN Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cccs1 ZINC000004014241 181062283 /nfs/dbraw/zinc/06/22/83/181062283.db2.gz WLMGZTKXNRAXNJ-MDZDMXLPSA-N 0 0 311.431 5.076 50 30 DKEARN Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccccc1 ZINC000004014306 181062267 /nfs/dbraw/zinc/06/22/67/181062267.db2.gz CARWTLHYUZGUDZ-OUKQBFOZSA-N 0 0 305.402 5.015 50 30 DKEARN CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@H]2C[C@@]3(CO3)CC[C@]12C ZINC000004025817 563807319 /nfs/dbraw/zinc/80/73/19/563807319.db2.gz YFLXUZAVNAHBJJ-BXNWQMNHSA-N 0 0 300.486 5.498 50 30 biogenic DKEARN CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@H]2C[C@@]3(CO3)CC[C@]12C ZINC000004025819 563807530 /nfs/dbraw/zinc/80/75/30/563807530.db2.gz YFLXUZAVNAHBJJ-GCWQVDJSSA-N 0 0 300.486 5.498 50 30 biogenic DKEARN C=C1CC[C@H]2C[C@@H]1[C@@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C ZINC000004027421 181064473 /nfs/dbraw/zinc/06/44/73/181064473.db2.gz WKGNFUTUIDWFSK-FNAHDJPLSA-N 0 0 310.481 6.154 50 30 biogenic DKEARN C=C1CC[C@H]2C[C@@H]1[C@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C ZINC000004027422 181064577 /nfs/dbraw/zinc/06/45/77/181064577.db2.gz WKGNFUTUIDWFSK-MYGLTJDJSA-N 0 0 310.481 6.154 50 30 biogenic DKEARN C=C1CC[C@H]2C[C@@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C ZINC000004027423 181064636 /nfs/dbraw/zinc/06/46/36/181064636.db2.gz WKGNFUTUIDWFSK-KJJMTIBFSA-N 0 0 310.481 6.154 50 30 biogenic DKEARN C=C1CC[C@H]2C[C@@H]1[C@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C ZINC000004027424 181064223 /nfs/dbraw/zinc/06/42/23/181064223.db2.gz WKGNFUTUIDWFSK-CMOCDZPBSA-N 0 0 310.481 6.154 50 30 biogenic DKEARN N#Cc1ccc(-c2ccccc2Cl)nc1Oc1ccc(F)cc1 ZINC000004050066 181066458 /nfs/dbraw/zinc/06/64/58/181066458.db2.gz UZQWNKRMOUOASM-UHFFFAOYSA-N 0 0 324.742 5.205 50 30 DKEARN N#Cc1cc(-c2ccccc2)cnc1Oc1ccc(Cl)cc1 ZINC000004052963 181067086 /nfs/dbraw/zinc/06/70/86/181067086.db2.gz JXYZFBKYEOPIBO-UHFFFAOYSA-N 0 0 306.752 5.066 50 30 DKEARN N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1 ZINC000004052964 181067145 /nfs/dbraw/zinc/06/71/45/181067145.db2.gz HWJXZNHNXCEGOP-UHFFFAOYSA-N 0 0 322.820 5.425 50 30 DKEARN CC[C@H](C)O/C(=N/c1cccnc1)c1ccc(Cl)cc1Cl ZINC000004054787 181067558 /nfs/dbraw/zinc/06/75/58/181067558.db2.gz OSQNTLOFCFKGLB-NABPABCNSA-N 0 0 323.223 5.282 50 30 DKEARN CC(C)(C)c1ccc(COc2c(C#N)sc3ccccc32)cc1 ZINC000004060181 181068117 /nfs/dbraw/zinc/06/81/17/181068117.db2.gz XXWWLEKWCNQUBX-UHFFFAOYSA-N 0 0 321.445 5.649 50 30 DKEARN c1ccc2c(c1)-c1ccccc1C2=NNc1ccc2ccccc2n1 ZINC000004062442 181068752 /nfs/dbraw/zinc/06/87/52/181068752.db2.gz HRVWXEBCVODKCX-UHFFFAOYSA-N 0 0 321.383 5.080 50 30 DKEARN CC(C)c1ccc(/C=C/C(=O)c2nc3ccccc3s2)cc1 ZINC000004070294 181068644 /nfs/dbraw/zinc/06/86/44/181068644.db2.gz DAKVMFSKZCZQGA-FMIVXFBMSA-N 0 0 307.418 5.316 50 30 DKEARN CC(C)CC[C@]1(CC/N=C/c2ccco2)CCO[C@@H](C(C)C)C1 ZINC000004073164 181069975 /nfs/dbraw/zinc/06/99/75/181069975.db2.gz FKQSUVMEINHMLZ-PCOKBCNZSA-N 0 0 319.489 5.346 50 30 biogenic DKEARN CC(C)CC[C@@]1(CC/N=C/c2ccco2)CCO[C@@H](C(C)C)C1 ZINC000004073165 181069791 /nfs/dbraw/zinc/06/97/91/181069791.db2.gz FKQSUVMEINHMLZ-GWBOOFJZSA-N 0 0 319.489 5.346 50 30 biogenic DKEARN Cc1cc2c(o1)CC(C)(C)C/C2=N/OCc1ccc(Cl)cc1 ZINC000004073521 181069399 /nfs/dbraw/zinc/06/93/99/181069399.db2.gz HXYNTQJTUQMHCN-SILNSSARSA-N 0 0 317.816 5.135 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc1 ZINC000004076123 181070399 /nfs/dbraw/zinc/07/03/99/181070399.db2.gz VOSSWBSPKPJPLA-ZRDIBKRKSA-N 0 0 306.336 5.290 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1cccs1 ZINC000004076134 181070605 /nfs/dbraw/zinc/07/06/05/181070605.db2.gz PGTGQXFQYUYEAC-VQHVLOKHSA-N 0 0 314.793 5.558 50 30 DKEARN O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1cccs1 ZINC000004076135 181070318 /nfs/dbraw/zinc/07/03/18/181070318.db2.gz YUDCWXUALNODNN-SOFGYWHQSA-N 0 0 314.793 5.558 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccs1 ZINC000004076136 181070185 /nfs/dbraw/zinc/07/01/85/181070185.db2.gz ADLBVOVFSLFWKA-VQHVLOKHSA-N 0 0 314.793 5.558 50 30 DKEARN CCC(N=Nc1nc2ccccc2s1)N=Nc1ccccc1 ZINC000004084071 563959885 /nfs/dbraw/zinc/95/98/85/563959885.db2.gz MWVUHBFZCCQUOT-VDQFYXDHSA-N 0 0 309.398 5.216 50 30 DKEARN Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc2c1 ZINC000004086330 181071061 /nfs/dbraw/zinc/07/10/61/181071061.db2.gz PSYPLRBBSDXLSS-VOTSOKGWSA-N 0 0 313.809 5.154 50 30 DKEARN Cc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1 ZINC000004091921 181072150 /nfs/dbraw/zinc/07/21/50/181072150.db2.gz DEFIFOUEWUALCW-CIAFOILYSA-N 0 0 311.812 5.094 50 30 DKEARN CCCCCC1CCC(c2ccc(NC=C(C#N)C#N)cc2)CC1 ZINC000004092467 181072469 /nfs/dbraw/zinc/07/24/69/181072469.db2.gz AXYQGVDZXIOFFF-LFVJCYFKSA-N 0 0 321.468 5.906 50 30 DKEARN CCCCC#Cc1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000004092922 181072780 /nfs/dbraw/zinc/07/27/80/181072780.db2.gz HNIYJIYURRPDIK-UHFFFAOYSA-N 0 0 311.812 5.134 50 30 DKEARN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O ZINC000004097406 181072416 /nfs/dbraw/zinc/07/24/16/181072416.db2.gz QHMBSVQNZZTUGM-ZWKOTPCHSA-N 0 0 314.469 5.847 50 30 biogenic,world DKEARN Cc1cccc(NC=CC(=O)c2ccc(Cl)cc2Cl)c1C ZINC000004107106 181073986 /nfs/dbraw/zinc/07/39/86/181073986.db2.gz ZXPXTCUSJSCYNX-CMDGGOBGSA-N 0 0 320.219 5.419 50 30 DKEARN C=CCSc1nc(-c2ccc(OC)cc2)c(-c2ccccc2)[nH]1 ZINC000004113195 181074686 /nfs/dbraw/zinc/07/46/86/181074686.db2.gz XOUFQFLEKOUOPV-UHFFFAOYSA-N 0 0 322.433 5.030 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2 ZINC000004114490 181075485 /nfs/dbraw/zinc/07/54/85/181075485.db2.gz NAFPDVNYVQKEFO-KALDZCOSSA-N 0 0 323.267 5.615 50 30 DKEARN c1ccc(/N=C(\Nc2ccccc2)SCc2ccccn2)cc1 ZINC000004115652 526460027 /nfs/dbraw/zinc/46/00/27/526460027.db2.gz VNURLRPQXMCGGM-UHFFFAOYSA-N 0 0 319.433 5.115 50 30 DKEARN Cc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(N)c1 ZINC000004115893 181075609 /nfs/dbraw/zinc/07/56/09/181075609.db2.gz RZDIJDJMZQGMED-UHFFFAOYSA-N 0 0 324.468 5.177 50 30 DKEARN c1ccc2nc(N=NC3CCCCCCCCCCC3)ccc2c1 ZINC000004117367 181075278 /nfs/dbraw/zinc/07/52/78/181075278.db2.gz DMFOXZAOLPNXOP-UHFFFAOYSA-N 0 0 323.484 6.307 50 30 DKEARN Cc1ccc(C(=O)ON=C2CCCCCCCCCCC2)cc1 ZINC000004118220 181075554 /nfs/dbraw/zinc/07/55/54/181075554.db2.gz RXKIPWQXORXKNQ-UHFFFAOYSA-N 0 0 315.457 5.813 50 30 DKEARN O=C(ON=C1CCCCCCCCCCC1)c1cccs1 ZINC000004118222 181075129 /nfs/dbraw/zinc/07/51/29/181075129.db2.gz HNPDKOCIWSFLJR-UHFFFAOYSA-N 0 0 307.459 5.566 50 30 DKEARN O=C(ON=C1CCCCCCCCCCC1)c1ccc(F)cc1 ZINC000004118226 181075340 /nfs/dbraw/zinc/07/53/40/181075340.db2.gz PNSMOSKBBZCJAL-UHFFFAOYSA-N 0 0 319.420 5.643 50 30 DKEARN O=C(/C=C/c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 ZINC000004119160 181075874 /nfs/dbraw/zinc/07/58/74/181075874.db2.gz YHFXVZDDZVJFAN-NTEUORMPSA-N 0 0 318.803 5.903 50 30 biogenic,in-vitro DKEARN FC(F)(F)Oc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000004119188 181075910 /nfs/dbraw/zinc/07/59/10/181075910.db2.gz RKMGZQYUWSMQEX-WSDLNYQXSA-N 0 0 315.294 5.489 50 30 DKEARN CCO[C@]12CC(C)(C)C[C@](C)(CC3=C1C(=O)CC(C)(C)C3)C2 ZINC000004127726 181076829 /nfs/dbraw/zinc/07/68/29/181076829.db2.gz NFOFWNVBLFHOQO-PMACEKPBSA-N 0 0 304.474 5.068 50 30 DKEARN CCO[C@@]12CC(C)(C)C[C@@](C)(CC3=C1C(=O)CC(C)(C)C3)C2 ZINC000004127727 181076865 /nfs/dbraw/zinc/07/68/65/181076865.db2.gz NFOFWNVBLFHOQO-WOJBJXKFSA-N 0 0 304.474 5.068 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)o1 ZINC000004152233 181079080 /nfs/dbraw/zinc/07/90/80/181079080.db2.gz PCSSCBVFRNEZQW-VQHVLOKHSA-N 0 0 312.752 5.398 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 ZINC000004152234 563326227 /nfs/dbraw/zinc/32/62/27/563326227.db2.gz AXCCMTSCXPGOMT-ZRDIBKRKSA-N 0 0 308.764 5.496 50 30 DKEARN Cc1ccc(C)c(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1 ZINC000004154607 181079018 /nfs/dbraw/zinc/07/90/18/181079018.db2.gz GPBCAFJOZRNYJO-UHFFFAOYSA-N 0 0 323.480 5.904 50 30 DKEARN Cc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 ZINC000004154608 563326235 /nfs/dbraw/zinc/32/62/35/563326235.db2.gz DCZSVJVGGPWKHC-UHFFFAOYSA-N 0 0 323.480 5.904 50 30 DKEARN O=C(/C=C/c1ccccc1)c1ccc(Sc2ccccc2)cc1 ZINC000004154717 563909711 /nfs/dbraw/zinc/90/97/11/563909711.db2.gz CJVANMWRURUBSY-LFIBNONCSA-N 0 0 316.425 5.734 50 30 DKEARN COc1ccc2ccccc2c1C(=O)/C=C/c1ccc(Cl)cc1 ZINC000004155001 181079123 /nfs/dbraw/zinc/07/91/23/181079123.db2.gz TTZHCWCWWPGPBD-XYOKQWHBSA-N 0 0 322.791 5.398 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccc(Cl)cc1 ZINC000004155008 181079225 /nfs/dbraw/zinc/07/92/25/181079225.db2.gz OFSGICQBUNCWRD-ZRDIBKRKSA-N 0 0 308.764 5.496 50 30 DKEARN N#Cc1c(/N=C/c2c(F)cccc2Cl)sc2c1CCCC2 ZINC000004156853 181079570 /nfs/dbraw/zinc/07/95/70/181079570.db2.gz QKVHSFAPJXTQIN-AWQFTUOYSA-N 0 0 318.804 5.042 50 30 DKEARN COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(C)cc3)o2)cc1 ZINC000004158518 181079836 /nfs/dbraw/zinc/07/98/36/181079836.db2.gz PKGNJABSYMZMDJ-ACCUITESSA-N 0 0 318.372 5.160 50 30 DKEARN Cc1ccc(-c2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)cc1 ZINC000004158519 181079630 /nfs/dbraw/zinc/07/96/30/181079630.db2.gz RHUNIWGGNHKPIY-ZRDIBKRKSA-N 0 0 306.336 5.290 50 30 DKEARN Cc1ccc(-c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000004158521 181079701 /nfs/dbraw/zinc/07/97/01/181079701.db2.gz SMALKNFXDRQARR-ZRDIBKRKSA-N 0 0 322.791 5.805 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1 ZINC000004158522 181079518 /nfs/dbraw/zinc/07/95/18/181079518.db2.gz VQBFAYRUKOWPKI-ACCUITESSA-N 0 0 302.373 5.460 50 30 DKEARN COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1 ZINC000004158523 181079391 /nfs/dbraw/zinc/07/93/91/181079391.db2.gz AQEZFETZMCNCII-ACCUITESSA-N 0 0 318.372 5.160 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1 ZINC000004158532 181079713 /nfs/dbraw/zinc/07/97/13/181079713.db2.gz PCXWZSIWRKRVQC-ZRDIBKRKSA-N 0 0 308.764 5.496 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)cc1 ZINC000004158536 181079762 /nfs/dbraw/zinc/07/97/62/181079762.db2.gz TUSDCXHQOFWFGZ-ZRDIBKRKSA-N 0 0 322.791 5.805 50 30 DKEARN O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1 ZINC000004159709 181079868 /nfs/dbraw/zinc/07/98/68/181079868.db2.gz XELXGDKUCZGDRR-PKNBQFBNSA-N 0 0 308.764 5.496 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000004159716 563326176 /nfs/dbraw/zinc/32/61/76/563326176.db2.gz ZJGHZYSPLLZMBK-PKNBQFBNSA-N 0 0 322.791 5.805 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000004159717 181079704 /nfs/dbraw/zinc/07/97/04/181079704.db2.gz ABBANFLTRRYSBR-ZRDIBKRKSA-N 0 0 322.791 5.805 50 30 DKEARN O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(F)cc1 ZINC000004159722 181079528 /nfs/dbraw/zinc/07/95/28/181079528.db2.gz HCVKOZUQCMRSOT-PKNBQFBNSA-N 0 0 310.299 5.121 50 30 DKEARN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccc3)cc2c1 ZINC000004176781 181082108 /nfs/dbraw/zinc/08/21/08/181082108.db2.gz MFYDEDLDTMYCBI-CSKARUKUSA-N 0 0 307.780 5.093 50 30 DKEARN Cc1ccc(/C=N/c2ccccc2/N=C/c2ccc(C)s2)s1 ZINC000004178116 181082614 /nfs/dbraw/zinc/08/26/14/181082614.db2.gz ZFBFCMIJPAPZAK-AYKLPDECSA-N 0 0 324.474 5.928 50 30 DKEARN CC1(C)CC(=O)C=C(Nc2ccc(Oc3ccccc3)cc2)C1 ZINC000004178294 181082261 /nfs/dbraw/zinc/08/22/61/181082261.db2.gz YBHYRSSMNUDGQM-UHFFFAOYSA-N 0 0 307.393 5.164 50 30 DKEARN CCOc1ccccc1/C=C/C(=O)c1oc2ccc(F)cc2c1C ZINC000004185147 181083504 /nfs/dbraw/zinc/08/35/04/181083504.db2.gz NZXAXURQYMZRJZ-CSKARUKUSA-N 0 0 324.351 5.175 50 30 DKEARN CCC(N=Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1 ZINC000004187877 181083099 /nfs/dbraw/zinc/08/30/99/181083099.db2.gz JNBOLTRSRKEREJ-FXBPSFAMSA-N 0 0 321.449 5.345 50 30 DKEARN CCCCOc1cccc(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000004199191 563326303 /nfs/dbraw/zinc/32/63/03/563326303.db2.gz RWSZWVIBCHWVBR-PXLXIMEGSA-N 0 0 319.404 5.475 50 30 DKEARN O=C(/C=C/c1ccc(-c2nc3ccccc3s2)o1)c1ccco1 ZINC000004247883 181087635 /nfs/dbraw/zinc/08/76/35/181087635.db2.gz HIMBINHOUAYCOC-VQHVLOKHSA-N 0 0 321.357 5.045 50 30 DKEARN O=C(/C=C/c1cccs1)c1ccc(Oc2ccccc2)cc1 ZINC000004290095 262534080 /nfs/dbraw/zinc/53/40/80/262534080.db2.gz JQMIOKUAKXFGSE-OUKQBFOZSA-N 0 0 306.386 5.437 50 30 DKEARN C=C1SC(Nc2c(C)cccc2Cl)=NC12CCCCC2 ZINC000004299675 181094208 /nfs/dbraw/zinc/09/42/08/181094208.db2.gz HOYTZUQRZHPZBW-UHFFFAOYSA-N 0 0 306.862 5.189 50 30 DKEARN c1sc(N=NC2C3CC4CC(C3)CC2C4)nc1-c1ccccc1 ZINC000004323928 181097907 /nfs/dbraw/zinc/09/79/07/181097907.db2.gz FMMFOWQZABWQMD-UHFFFAOYSA-N 0 0 323.465 5.034 50 30 DKEARN c1ccc(/N=C2\S/C(=N\C3CCCCC3)C3=C2CCCC3)cc1 ZINC000004334424 181099218 /nfs/dbraw/zinc/09/92/18/181099218.db2.gz HGLGOPBWVAFTHU-WRBBJXAJSA-N 0 0 324.493 6.065 50 30 DKEARN N#CCCN1CCCc2cc(/N=N/c3ccc(Cl)cc3)ccc21 ZINC000004344361 563327710 /nfs/dbraw/zinc/32/77/10/563327710.db2.gz YSPLCDYZGRNCNY-QURGRASLSA-N 0 0 324.815 5.422 50 30 DKEARN CCCCN1CCCc2cc(/N=N/c3ccc(C#N)cc3)ccc21 ZINC000004344364 134460598 /nfs/dbraw/zinc/46/05/98/134460598.db2.gz FXUDXVJOSVOWBD-GHVJWSGMSA-N 0 0 318.424 5.526 50 30 DKEARN CCN(/C(=N/c1ccc(Cl)cc1)SC)c1ccccc1 ZINC000004347976 256517299 /nfs/dbraw/zinc/51/72/99/256517299.db2.gz WUTKJTGDXVXIEF-VLGSPTGOSA-N 0 0 304.846 5.217 50 30 DKEARN CC[C@@H](C)Sc1scc(-c2ccc(Cl)cc2)c1C#N ZINC000004349025 181101302 /nfs/dbraw/zinc/10/13/02/181101302.db2.gz CMKBSXSZKXUHBC-SNVBAGLBSA-N 0 0 307.871 5.831 50 30 DKEARN CC[C@H](C)Sc1scc(-c2ccc(Cl)cc2)c1C#N ZINC000004349027 181100989 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CCC(N=Nc1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000004535074 181120806 /nfs/dbraw/zinc/12/08/06/181120806.db2.gz JUFYVAZPIGYCLH-CAPFRKAQSA-N 0 0 307.422 5.036 50 30 DKEARN CCCCC[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)OC ZINC000004544115 181122636 /nfs/dbraw/zinc/12/26/36/181122636.db2.gz JTSVQVYMBXVLFI-KQSNUMSTSA-N 0 0 310.478 5.184 50 30 DKEARN CCCCC[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)OC ZINC000004544118 181122420 /nfs/dbraw/zinc/12/24/20/181122420.db2.gz JTSVQVYMBXVLFI-HDDQXRTFSA-N 0 0 310.478 5.184 50 30 DKEARN CCCCC[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)OC ZINC000004544119 181122606 /nfs/dbraw/zinc/12/26/06/181122606.db2.gz JTSVQVYMBXVLFI-PQGVJJGYSA-N 0 0 310.478 5.184 50 30 DKEARN CCCCC[C@@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)OC ZINC000004544121 181122427 /nfs/dbraw/zinc/12/24/27/181122427.db2.gz JTSVQVYMBXVLFI-HZOVXUMNSA-N 0 0 310.478 5.184 50 30 DKEARN CCCCCc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000004548555 520323648 /nfs/dbraw/zinc/32/36/48/520323648.db2.gz NCSAKHPROIGTBH-XYOKQWHBSA-N 0 0 322.404 5.044 50 30 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50 30 DKEARN O/N=C(\CCCCCC/C(=N\O)c1ccccc1)c1ccccc1 ZINC000004577881 527588181 /nfs/dbraw/zinc/58/81/81/527588181.db2.gz BEFLIAHHHDUGST-FLFKKZLDSA-N 0 0 324.424 5.084 50 30 DKEARN O=C1c2ccccc2S/C1=C/c1ccc2c3c(cccc31)CC2 ZINC000004578400 181126896 /nfs/dbraw/zinc/12/68/96/181126896.db2.gz LOEHTEPWWIVWNM-XDHOZWIPSA-N 0 0 314.409 5.268 50 30 DKEARN O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(Cl)cc1 ZINC000004582779 181126962 /nfs/dbraw/zinc/12/69/62/181126962.db2.gz UNMRSNMNIOEKID-CMDGGOBGSA-N 0 0 311.595 5.543 50 30 DKEARN COc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000004582829 181126747 /nfs/dbraw/zinc/12/67/47/181126747.db2.gz MNESAXRIWTZNSF-CXUHLZMHSA-N 0 0 314.384 5.258 50 30 DKEARN Fc1ccc(NN=C(c2ccccc2)c2ccc(Cl)cc2)cc1 ZINC000004587080 181127396 /nfs/dbraw/zinc/12/73/96/181127396.db2.gz XHJKSBOBIGXXNN-FCDQGJHFSA-N 0 0 324.786 5.344 50 30 DKEARN CC(=NNc1ccc(F)c(Cl)c1)c1ccc2ccccc2c1 ZINC000004587140 181127383 /nfs/dbraw/zinc/12/73/83/181127383.db2.gz RDWNJLHSALRSSP-CIAFOILYSA-N 0 0 312.775 5.468 50 30 DKEARN CC(=NN=c1[nH]c2ccccc2s1)c1cccc2ccccc21 ZINC000004587168 181127426 /nfs/dbraw/zinc/12/74/26/181127426.db2.gz UHEZMLFOIPQAEF-FYJGNVAPSA-N 0 0 317.417 5.286 50 30 DKEARN CCc1ccc(C(=O)C=CNc2cc(Cl)ccc2Cl)cc1 ZINC000004592955 181128122 /nfs/dbraw/zinc/12/81/22/181128122.db2.gz SDLHTQAVTFSXEF-MDZDMXLPSA-N 0 0 320.219 5.364 50 30 DKEARN CCCOc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000004599659 181128553 /nfs/dbraw/zinc/12/85/53/181128553.db2.gz ZLMGXJLJZNGTGG-UHFFFAOYSA-N 0 0 314.388 5.076 50 30 DKEARN Clc1cccc(C=NN=c2[nH]c3ccccc3s2)c1Cl ZINC000004600002 181128759 /nfs/dbraw/zinc/12/87/59/181128759.db2.gz HELVWCUXWGKRDJ-CAOOACKPSA-N 0 0 322.220 5.049 50 30 DKEARN Cc1ccc(NC=CC(=O)c2ccc(Cl)cc2Cl)c(C)c1 ZINC000004607712 181129325 /nfs/dbraw/zinc/12/93/25/181129325.db2.gz QQQBDXWGBSVQJT-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN CC(=NN=c1[nH]c2ccccc2s1)c1ccc2ccccc2c1 ZINC000004610972 181129097 /nfs/dbraw/zinc/12/90/97/181129097.db2.gz LEPLXYCVJIMSSP-BKUYFWCQSA-N 0 0 317.417 5.286 50 30 DKEARN CCCCC1CCC(c2noc(-c3ccc(C#N)cc3)n2)CC1 ZINC000004616802 181130046 /nfs/dbraw/zinc/13/00/46/181130046.db2.gz CCULUPHLVAOEHK-UHFFFAOYSA-N 0 0 309.413 5.072 50 30 DKEARN Cc1ccccc1/C=C1\CCC/C(=C\c2ccccc2C)C1=O ZINC000004656501 181132997 /nfs/dbraw/zinc/13/29/97/181132997.db2.gz UTIHSBHVGKPGEM-OZNQKUEASA-N 0 0 302.417 5.523 50 30 DKEARN C=CCCCCCCCCC(=O)Oc1ccc2ccccc2c1 ZINC000004659222 518699601 /nfs/dbraw/zinc/69/96/01/518699601.db2.gz UMVCMSSRTJSSCJ-UHFFFAOYSA-N 0 0 310.437 6.052 50 30 DKEARN CC(C)Oc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000004663697 181133324 /nfs/dbraw/zinc/13/33/24/181133324.db2.gz XHSXCYFUAJMRCT-UHFFFAOYSA-N 0 0 314.388 5.074 50 30 DKEARN C=CCCCCCCCCC(=O)Nc1ccccc1OCC ZINC000004666342 181133970 /nfs/dbraw/zinc/13/39/70/181133970.db2.gz RNGMPMVIXRPJQU-UHFFFAOYSA-N 0 0 303.446 5.331 50 30 DKEARN COc1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1 ZINC000004670596 181134779 /nfs/dbraw/zinc/13/47/79/181134779.db2.gz DQNZQXQHIRYVPB-OLVHUCRGSA-N 0 0 315.376 5.861 50 30 DKEARN 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ZINC000005061490 563329205 /nfs/dbraw/zinc/32/92/05/563329205.db2.gz LXMIMOIREZFLNR-YPKPFQOOSA-N 0 0 317.388 5.047 50 30 DKEARN O=C(C=CNc1cc(Cl)ccc1O)c1ccc2ccccc2c1 ZINC000005066592 181200100 /nfs/dbraw/zinc/20/01/00/181200100.db2.gz ZVALSUDOXITCIZ-KTKRTIGZSA-N 0 0 323.779 5.007 50 30 DKEARN CCOc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1 ZINC000005068516 181200665 /nfs/dbraw/zinc/20/06/65/181200665.db2.gz RTHRLGGMMVPZDZ-NTCAYCPXSA-N 0 0 302.373 5.135 50 30 DKEARN CCOc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1 ZINC000005073201 181201150 /nfs/dbraw/zinc/20/11/50/181201150.db2.gz XJTXSCILVDCVLC-ZHACJKMWSA-N 0 0 321.203 5.288 50 30 DKEARN CCOc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000005073294 181201194 /nfs/dbraw/zinc/20/11/94/181201194.db2.gz PBGJXYCMCKJYMU-ONNFQVAWSA-N 0 0 321.203 5.288 50 30 DKEARN Cc1cc(C)c(C(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1C ZINC000005073492 563328830 /nfs/dbraw/zinc/32/88/30/563328830.db2.gz ZKUBQHFHVMNPLS-PKNBQFBNSA-N 0 0 316.400 5.768 50 30 DKEARN Cn1c2ccccc2c2cc(/C=C/C(=O)c3ccccc3)ccc21 ZINC000005090853 181202255 /nfs/dbraw/zinc/20/22/55/181202255.db2.gz KQNFNMPCJUBMDQ-WYMLVPIESA-N 0 0 311.384 5.228 50 30 DKEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1cc(C)ccc1Cl ZINC000005091970 181203272 /nfs/dbraw/zinc/20/32/72/181203272.db2.gz GUAJJBLORICASA-ZRDIBKRKSA-N 0 0 320.219 5.500 50 30 DKEARN Cc1ccc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3)C2=O)cc1 ZINC000005125617 181206509 /nfs/dbraw/zinc/20/65/09/181206509.db2.gz QOKNXIAPRMGJDX-JIBZRZDWSA-N 0 0 322.835 5.868 50 30 DKEARN N#Cc1ccc(/C=C/c2nc3c(ccc4ccccc34)s2)cc1 ZINC000005130010 181207443 /nfs/dbraw/zinc/20/74/43/181207443.db2.gz AKBCBFUOAHXHEP-FMIVXFBMSA-N 0 0 312.397 5.492 50 30 DKEARN Cc1ccc(-c2csc(/C=C/c3ccc(C#N)cc3)n2)cc1 ZINC000005131217 181207842 /nfs/dbraw/zinc/20/78/42/181207842.db2.gz GTWATHVFLDDAEI-DHZHZOJOSA-N 0 0 302.402 5.161 50 30 DKEARN CCCCC[C@@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1 ZINC000005170719 181212841 /nfs/dbraw/zinc/21/28/41/181212841.db2.gz SFJNPWUINCHGCX-JPYJTQIMSA-N 0 0 317.476 6.689 50 30 DKEARN CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1 ZINC000005170721 181213298 /nfs/dbraw/zinc/21/32/98/181213298.db2.gz SFJNPWUINCHGCX-MBSDFSHPSA-N 0 0 317.476 6.689 50 30 DKEARN CCCCC[C@@H]1CC[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1 ZINC000005170725 181213240 /nfs/dbraw/zinc/21/32/40/181213240.db2.gz SFJNPWUINCHGCX-WZONZLPQSA-N 0 0 317.476 6.689 50 30 DKEARN CCCCC[C@H]1CC[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1 ZINC000005170730 181213066 /nfs/dbraw/zinc/21/30/66/181213066.db2.gz SFJNPWUINCHGCX-FDDCHVKYSA-N 0 0 317.476 6.689 50 30 DKEARN CCCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005171909 256518235 /nfs/dbraw/zinc/51/82/35/256518235.db2.gz XZMFLDLPMNILKE-XNTDXEJSSA-N 0 0 323.392 5.224 50 30 DKEARN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000005194506 181215760 /nfs/dbraw/zinc/21/57/60/181215760.db2.gz HXWXFSWDVNKYHL-VGOFMYFVSA-N 0 0 313.828 5.082 50 30 DKEARN Clc1ccc(-c2csc(N=NC[C@H]3CC=CCC3)n2)cc1 ZINC000005215102 181218010 /nfs/dbraw/zinc/21/80/10/181218010.db2.gz LURPXDLNYGAHEV-NNLQFVHNSA-N 0 0 317.845 5.218 50 30 DKEARN Clc1ccc(-c2csc(N=NC[C@@H]3CC=CCC3)n2)cc1 ZINC000005215103 181217607 /nfs/dbraw/zinc/21/76/07/181217607.db2.gz LURPXDLNYGAHEV-SGEFVQMOSA-N 0 0 317.845 5.218 50 30 DKEARN Cc1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000005217502 181218153 /nfs/dbraw/zinc/21/81/53/181218153.db2.gz FTNMMFPAUKWAQX-VRUPRMQOSA-N 0 0 314.392 5.553 50 30 DKEARN C=C(C)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34 ZINC000005225393 181219283 /nfs/dbraw/zinc/21/92/83/181219283.db2.gz BUQDPCFXOBQDLX-UHFFFAOYSA-N 0 0 300.357 5.203 50 30 in-vitro DKEARN O=C(/C=C/c1ccccc1OCc1ccccc1)c1ccccc1 ZINC000005279071 256518159 /nfs/dbraw/zinc/51/81/59/256518159.db2.gz CBDLLBDTLMYFRZ-FOCLMDBBSA-N 0 0 314.384 5.162 50 30 DKEARN O=C(/C=C/c1cccc2ccccc12)c1cccc2ccccc21 ZINC000005280493 181225690 /nfs/dbraw/zinc/22/56/90/181225690.db2.gz WXTUPKOMTOZRJM-FOCLMDBBSA-N 0 0 308.380 5.889 50 30 DKEARN CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2)cc(C(C)(C)C)c1 ZINC000005284244 181226587 /nfs/dbraw/zinc/22/65/87/181226587.db2.gz UYUZSHDRJWFQML-OUKQBFOZSA-N 0 0 320.476 6.178 50 30 DKEARN CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000005284287 181226457 /nfs/dbraw/zinc/22/64/57/181226457.db2.gz DLTLJPHIQGOXIB-CXUHLZMHSA-N 0 0 320.476 6.178 50 30 DKEARN C/C(=N/N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccccc1 ZINC000005287607 181226564 /nfs/dbraw/zinc/22/65/64/181226564.db2.gz WYZCRZBXPRVTGJ-BOYKQRMESA-N 0 0 312.416 5.587 50 30 DKEARN CC(C)C1=CC(=Nc2ccc(Cl)cc2)C=C(C(C)C)C1=O ZINC000005293795 181227121 /nfs/dbraw/zinc/22/71/21/181227121.db2.gz ALBQODGQUQYZDI-UHFFFAOYSA-N 0 0 301.817 5.160 50 30 DKEARN Cc1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1Cl ZINC000005342652 181231724 /nfs/dbraw/zinc/23/17/24/181231724.db2.gz WXWVUINOMPTTNP-UDWIEESQSA-N 0 0 310.784 5.354 50 30 DKEARN CO/N=C(\C=C\c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000005353937 181233889 /nfs/dbraw/zinc/23/38/89/181233889.db2.gz TUZWHLFMRXJJNN-RKJCRGJCSA-N 0 0 306.192 5.057 50 30 DKEARN Cc1ccc(C(C)C)cc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000005363859 181235392 /nfs/dbraw/zinc/23/53/92/181235392.db2.gz WHNRQSMZKIVKTO-LJQANCHMSA-N 0 0 319.448 5.561 50 30 DKEARN Cc1ccc(C(C)C)cc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000005363862 181234934 /nfs/dbraw/zinc/23/49/34/181234934.db2.gz WHNRQSMZKIVKTO-IBGZPJMESA-N 0 0 319.448 5.561 50 30 DKEARN O=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccccc1 ZINC000005368802 181234854 /nfs/dbraw/zinc/23/48/54/181234854.db2.gz JKIKWBGOHFTJEG-HMMYKYKNSA-N 0 0 302.348 5.249 50 30 DKEARN O=C(/C=C/c1ccccc1Cl)c1ccc(-c2ccccc2)cc1 ZINC000005378728 181236247 /nfs/dbraw/zinc/23/62/47/181236247.db2.gz MYXIXLDIEIKQAU-CCEZHUSRSA-N 0 0 318.803 5.903 50 30 DKEARN CC(C)c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000005413554 181240008 /nfs/dbraw/zinc/24/00/08/181240008.db2.gz XCHRFHFLEWCXQB-SRZZPIQSSA-N 0 0 307.315 5.459 50 30 DKEARN N#Cc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1 ZINC000005417708 181241204 /nfs/dbraw/zinc/24/12/04/181241204.db2.gz KAOAGKZZFKVMAD-JLHYYAGUSA-N 0 0 322.367 5.537 50 30 DKEARN Cc1ccccc1NC=CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000005420456 181241645 /nfs/dbraw/zinc/24/16/45/181241645.db2.gz AURREQSNPUNPHF-FOCLMDBBSA-N 0 0 313.400 5.471 50 30 DKEARN CCCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000005431142 181242938 /nfs/dbraw/zinc/24/29/38/181242938.db2.gz HBWALEAQJMBCBX-PXLXIMEGSA-N 0 0 317.388 5.157 50 30 DKEARN Clc1cc(Cl)c(N=NC2CCCCCC2)c(Cl)c1 ZINC000005444689 563622018 /nfs/dbraw/zinc/62/20/18/563622018.db2.gz BAHKUTNCTYEVSG-UHFFFAOYSA-N 0 0 305.636 5.769 50 30 DKEARN CC1C/C(=C/c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000005445783 181243940 /nfs/dbraw/zinc/24/39/40/181243940.db2.gz CZTLNKDRDKKKGJ-WGYBXSNTSA-N 0 0 300.448 5.276 50 30 DKEARN C=C(C)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000005495193 181249816 /nfs/dbraw/zinc/24/98/16/181249816.db2.gz UWFALNMGNVPONP-UHFFFAOYSA-N 0 0 320.430 5.909 50 30 DKEARN CC/C(=N\c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 ZINC000005499184 181250083 /nfs/dbraw/zinc/25/00/83/181250083.db2.gz XUBHAPVOBQSZML-KGENOOAVSA-N 0 0 311.734 5.890 50 30 DKEARN O=C1/C(=C/c2ccccc2F)CCC/C1=C/c1ccccc1F ZINC000005500836 181250781 /nfs/dbraw/zinc/25/07/81/181250781.db2.gz WIDDWATUDMOWCU-RFTYBOQRSA-N 0 0 310.343 5.185 50 30 DKEARN CCC1CCC(N=Nc2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000005501696 181250637 /nfs/dbraw/zinc/25/06/37/181250637.db2.gz SMWSLPDNLUOQOM-UHFFFAOYSA-N 0 0 319.758 5.122 50 30 DKEARN Cc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)cc1Cl ZINC000005543162 181255479 /nfs/dbraw/zinc/25/54/79/181255479.db2.gz SMQJQKGJRQKXQK-SOFGYWHQSA-N 0 0 312.752 5.398 50 30 DKEARN C=C(C)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 ZINC000005545417 181255188 /nfs/dbraw/zinc/25/51/88/181255188.db2.gz LEQBNMYDEJGTHJ-FMIVXFBMSA-N 0 0 308.812 5.436 50 30 DKEARN Cc1ccc(NC=C2CCCC(=Cc3ccccc3)C2=O)c(C)c1 ZINC000005570742 181258621 /nfs/dbraw/zinc/25/86/21/181258621.db2.gz IDDDKDIIOSEAKA-SGAFJUGLSA-N 0 0 317.432 5.436 50 30 DKEARN Fc1ccccc1C=NNc1c(Cl)cc(Cl)cc1Cl ZINC000005583472 181260456 /nfs/dbraw/zinc/26/04/56/181260456.db2.gz JYCHIHLFBFEOOP-CNHKJKLMSA-N 0 0 317.578 5.232 50 30 DKEARN CC(C)(C)C1CCC(N=Nc2nc3ccccc3s2)CC1 ZINC000005603531 181263104 /nfs/dbraw/zinc/26/31/04/181263104.db2.gz HWXITSDEWQAMBU-UHFFFAOYSA-N 0 0 301.459 5.301 50 30 DKEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 ZINC000005603608 181263107 /nfs/dbraw/zinc/26/31/07/181263107.db2.gz COFYPPRPNNDDRN-OVCLIPMQSA-N 0 0 302.348 5.389 50 30 DKEARN N#Cc1c(=S)[nH]c(-c2ccccc2)cc1-c1ccccc1Cl ZINC000005604473 181262932 /nfs/dbraw/zinc/26/29/32/181262932.db2.gz WVKLJNUEENJDOA-UHFFFAOYSA-N 0 0 322.820 5.603 50 30 DKEARN CC(=NNc1cccc2cccnc21)c1cccc2ccccc21 ZINC000005621285 181264557 /nfs/dbraw/zinc/26/45/57/181264557.db2.gz KMNCEWOELWISRT-HZHRSRAPSA-N 0 0 311.388 5.224 50 30 DKEARN C=CCSc1nc2ccsc2c(Sc2ccccc2)n1 ZINC000005631298 181266014 /nfs/dbraw/zinc/26/60/14/181266014.db2.gz HWHHOJJTECZQAG-UHFFFAOYSA-N 0 0 316.476 5.121 50 30 DKEARN O=C1c2ccccc2O[C@@H](c2cccs2)/C1=C\c1cccs1 ZINC000005648189 181267978 /nfs/dbraw/zinc/26/79/78/181267978.db2.gz LVBBZMHMACEVDZ-DEQJRXDXSA-N 0 0 324.426 5.210 50 30 DKEARN O=C(/C=C\c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 ZINC000005671046 181270045 /nfs/dbraw/zinc/27/00/45/181270045.db2.gz FRZGICYPYKQDNZ-TWGQIWQCSA-N 0 0 310.702 5.255 50 30 DKEARN N#Cc1c(=S)[nH]c(-c2cccs2)cc1-c1ccsc1 ZINC000005677639 563651706 /nfs/dbraw/zinc/65/17/06/563651706.db2.gz YPZBCEUYJYMVQB-UHFFFAOYSA-N 0 0 300.433 5.073 50 30 DKEARN Clc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1 ZINC000005681062 181271428 /nfs/dbraw/zinc/27/14/28/181271428.db2.gz JSSRERJWBPJEOY-PXLXIMEGSA-N 0 0 318.807 5.212 50 30 DKEARN Cc1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000005681514 181271384 /nfs/dbraw/zinc/27/13/84/181271384.db2.gz FTZODRRTPJCCJE-CMDGGOBGSA-N 0 0 304.311 5.218 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1 ZINC000005698558 181274273 /nfs/dbraw/zinc/27/42/73/181274273.db2.gz AVNXXZWUNCYABZ-ZHACJKMWSA-N 0 0 307.780 5.093 50 30 DKEARN Fc1ccc(/C=N/c2cncc3c4ccccc4ccc23)cc1 ZINC000005739838 181279023 /nfs/dbraw/zinc/27/90/23/181279023.db2.gz WHHZAVSEDSPMHM-FOKLQQMPSA-N 0 0 300.336 5.278 50 30 DKEARN O=C(/C=C/c1c(O)ccc2ccccc21)c1cccc2ccccc21 ZINC000005739886 181279230 /nfs/dbraw/zinc/27/92/30/181279230.db2.gz UTJPXWFTKSJOMT-FYWRMAATSA-N 0 0 324.379 5.595 50 30 DKEARN CO/N=C(\CCSc1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000005746503 181280086 /nfs/dbraw/zinc/28/00/86/181280086.db2.gz DKJHOXMCMGMCHF-HTXNQAPBSA-N 0 0 319.857 5.181 50 30 DKEARN N#Cc1cc2c(nc1SC/C=C\c1ccccc1)CCCCC2 ZINC000005785442 181283688 /nfs/dbraw/zinc/28/36/88/181283688.db2.gz KNIUENWIAOJMDM-YFHOEESVSA-N 0 0 320.461 5.028 50 30 DKEARN C=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCC)cc1OC2(C)C ZINC000005821097 181287194 /nfs/dbraw/zinc/28/71/94/181287194.db2.gz AOYYFUGUUIRBML-IAGOWNOFSA-N 0 0 314.469 5.736 50 30 DKEARN CCOc1ccc(Cl)cc1C(=O)/C=C/c1ccc(Cl)cc1 ZINC000005907802 181295314 /nfs/dbraw/zinc/29/53/14/181295314.db2.gz IPKGPVMRIYENBW-WEVVVXLNSA-N 0 0 321.203 5.288 50 30 DKEARN C=CCSc1nc2ccsc2c(Oc2ccc(C)cc2)n1 ZINC000005929263 181297080 /nfs/dbraw/zinc/29/70/80/181297080.db2.gz JYSGBTNRFIKVFX-UHFFFAOYSA-N 0 0 314.435 5.070 50 30 DKEARN Cc1cccc(NN=Cc2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000005942925 181299249 /nfs/dbraw/zinc/29/92/49/181299249.db2.gz BESTWZHHXZPXDA-NDENLUEZSA-N 0 0 310.784 5.354 50 30 DKEARN Fc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000005946308 181299255 /nfs/dbraw/zinc/29/92/55/181299255.db2.gz IQABMRHURNFYRX-XDJDQNRRSA-N 0 0 303.340 5.992 50 30 DKEARN c1ccc(C(N=Nc2cccc3cccnc32)c2ccccc2)cc1 ZINC000005946326 181299434 /nfs/dbraw/zinc/29/94/34/181299434.db2.gz YFEOHDFZEUNZEY-UHFFFAOYSA-N 0 0 323.399 5.099 50 30 DKEARN CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1 ZINC000006022950 181306400 /nfs/dbraw/zinc/30/64/00/181306400.db2.gz TUXCRSVXTDSACW-RMKNXTFCSA-N 0 0 304.842 5.595 50 30 DKEARN CCCCCC#Cc1ccc(-c2ccc(CCCCC)cn2)cc1 ZINC000006026155 181307113 /nfs/dbraw/zinc/30/71/13/181307113.db2.gz FXKUQWUPEBRRFR-UHFFFAOYSA-N 0 0 319.492 6.413 50 30 DKEARN Cc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-] ZINC000006047999 181308053 /nfs/dbraw/zinc/30/80/53/181308053.db2.gz ROSQYDOUWXXFIW-XYOKQWHBSA-N 0 0 323.392 5.097 50 30 DKEARN O=C(/C=C/c1c(Cl)cccc1Cl)c1cc2ccccc2o1 ZINC000006048006 181307889 /nfs/dbraw/zinc/30/78/89/181307889.db2.gz VUDLXJMJPLSTHT-CMDGGOBGSA-N 0 0 317.171 5.636 50 30 DKEARN O=C(/C=C/c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1 ZINC000006048158 181307641 /nfs/dbraw/zinc/30/76/41/181307641.db2.gz QBYUZARAUDAKIZ-CMDGGOBGSA-N 0 0 316.278 5.348 50 30 DKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1cc2ccccc2o1 ZINC000006048258 181308045 /nfs/dbraw/zinc/30/80/45/181308045.db2.gz BWIUSXNWCKEGRE-CMDGGOBGSA-N 0 0 317.171 5.636 50 30 DKEARN Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)s3)C2=O)s1 ZINC000006048493 181307682 /nfs/dbraw/zinc/30/76/82/181307682.db2.gz CBTLOJPWSRXZDD-WFYKWJGLSA-N 0 0 314.475 5.646 50 30 DKEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(C2CCCCC2)cc1 ZINC000006048601 181307961 /nfs/dbraw/zinc/30/79/61/181307961.db2.gz GMSVQGGWTSMJEB-OVCLIPMQSA-N 0 0 308.396 5.770 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2ccccc2o1 ZINC000006048606 181307844 /nfs/dbraw/zinc/30/78/44/181307844.db2.gz RZQRXGYIUWQGOD-SOFGYWHQSA-N 0 0 317.171 5.636 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccc(Cl)cc1)C3=O ZINC000006089103 181312123 /nfs/dbraw/zinc/31/21/23/181312123.db2.gz PUTWMPQVIJJQLO-KAMYIIQDSA-N 0 0 321.807 5.342 50 30 DKEARN Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1Cl)C3=O ZINC000006089128 181312027 /nfs/dbraw/zinc/31/20/27/181312027.db2.gz YTZCZWJRALRLAF-KAMYIIQDSA-N 0 0 321.807 5.342 50 30 DKEARN Cc1sc(N=NC[C@H]2CC=CCC2)nc1-c1ccc(C)cc1 ZINC000006214998 181319687 /nfs/dbraw/zinc/31/96/87/181319687.db2.gz LVGAGUMUBFKURT-UZUMKDMXSA-N 0 0 311.454 5.181 50 30 DKEARN Cc1sc(N=NC[C@@H]2CC=CCC2)nc1-c1ccc(C)cc1 ZINC000006215001 181319978 /nfs/dbraw/zinc/31/99/78/181319978.db2.gz LVGAGUMUBFKURT-IYSPOMMRSA-N 0 0 311.454 5.181 50 30 DKEARN Cc1cccc(N=C(Nc2ccccc2Cl)c2ccccc2)c1 ZINC000006256579 181323450 /nfs/dbraw/zinc/32/34/50/181323450.db2.gz AOBWGCMQAZJKJU-UHFFFAOYSA-N 0 0 320.823 5.839 50 30 DKEARN CC(C=C1SC(=Nc2ccccc2)NC1=O)=Cc1ccccc1 ZINC000006261733 181323921 /nfs/dbraw/zinc/32/39/21/181323921.db2.gz GUVWXJMWZKQQAK-PZAFVPBJSA-N 0 0 320.417 5.365 50 30 DKEARN Cc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 ZINC000006339391 181331758 /nfs/dbraw/zinc/33/17/58/181331758.db2.gz ONQJDHMPFBTOGK-CCEZHUSRSA-N 0 0 312.412 5.867 50 30 DKEARN O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 ZINC000006341493 181332481 /nfs/dbraw/zinc/33/24/81/181332481.db2.gz VRHMZLUAWVZCKQ-SOFGYWHQSA-N 0 0 317.171 5.636 50 30 DKEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000006426567 181340935 /nfs/dbraw/zinc/34/09/35/181340935.db2.gz OFDYXINAKPJSRG-FMIVXFBMSA-N 0 0 320.219 5.500 50 30 DKEARN O=C(/C=C/C=C\c1ccccc1)c1ccc2c3c(cccc31)CC2 ZINC000006440799 181341479 /nfs/dbraw/zinc/34/14/79/181341479.db2.gz SOZUVCTYJPAVKY-AGGGZFENSA-N 0 0 310.396 5.391 50 30 DKEARN CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000006487903 181345205 /nfs/dbraw/zinc/34/52/05/181345205.db2.gz UNGQFKPEWMHYRF-BJMVGYQFSA-N 0 0 321.203 5.288 50 30 DKEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 ZINC000006492577 181345901 /nfs/dbraw/zinc/34/59/01/181345901.db2.gz MESRVRXMCJMIEO-CSKARUKUSA-N 0 0 324.182 5.331 50 30 DKEARN CC(=CC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl ZINC000006492598 181345712 /nfs/dbraw/zinc/34/57/12/181345712.db2.gz FLJFDYPPRAGEJU-PKNBQFBNSA-N 0 0 306.192 5.192 50 30 DKEARN CC(=CC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000006492599 181345807 /nfs/dbraw/zinc/34/58/07/181345807.db2.gz GAINXKLXTLABTA-PKNBQFBNSA-N 0 0 306.192 5.192 50 30 DKEARN CC(=CC(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000006492604 181345565 /nfs/dbraw/zinc/34/55/65/181345565.db2.gz NXPRNNYQKUBDLW-PKNBQFBNSA-N 0 0 306.192 5.192 50 30 DKEARN CC(=CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl ZINC000006492609 181345531 /nfs/dbraw/zinc/34/55/31/181345531.db2.gz XHWHFPIARDLXNZ-ZHACJKMWSA-N 0 0 306.192 5.192 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 ZINC000006512008 190622799 /nfs/dbraw/zinc/62/27/99/190622799.db2.gz WVBCDPQRDWBQMN-FPYGCLRLSA-N 0 0 311.595 5.543 50 30 DKEARN COc1ccc(/C=N/[C@H](c2cccs2)c2ccc(C)cc2)cc1 ZINC000006550652 181353403 /nfs/dbraw/zinc/35/34/03/181353403.db2.gz KYDQUONPKBCENH-LQOIVRHRSA-N 0 0 321.445 5.274 50 30 DKEARN COc1ccc(/C=N/[C@@H](c2cccs2)c2ccc(C)cc2)cc1 ZINC000006550654 181353432 /nfs/dbraw/zinc/35/34/32/181353432.db2.gz KYDQUONPKBCENH-DOAWATSRSA-N 0 0 321.445 5.274 50 30 DKEARN O=C(/C=C/c1c(O)ccc2ccccc12)c1ccccc1Cl ZINC000006576411 181356354 /nfs/dbraw/zinc/35/63/54/181356354.db2.gz ZOQFHGVWYHPQPE-ZRDIBKRKSA-N 0 0 308.764 5.095 50 30 DKEARN C=CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1OC ZINC000006581032 181356702 /nfs/dbraw/zinc/35/67/02/181356702.db2.gz RJKPFERSPHPOIZ-PKNBQFBNSA-N 0 0 323.417 5.040 50 30 DKEARN Cc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1Cl ZINC000006590242 181358818 /nfs/dbraw/zinc/35/88/18/181358818.db2.gz PFSKECLMLPTEOR-UHFFFAOYSA-N 0 0 303.833 5.258 50 30 DKEARN Cc1cc(C)nc(N=NC2CCCCCCCCCCC2)n1 ZINC000006672170 181368775 /nfs/dbraw/zinc/36/87/75/181368775.db2.gz QOWSRAJLKOGKJR-UHFFFAOYSA-N 0 0 302.466 5.166 50 30 DKEARN C=CCCCCCCCCc1nc(SCCCCC)n[nH]1 ZINC000006783038 181387753 /nfs/dbraw/zinc/38/77/53/181387753.db2.gz MRVZTVTXRASKBL-UHFFFAOYSA-N 0 0 309.523 5.546 50 30 DKEARN C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(F)cc1 ZINC000006787231 181388643 /nfs/dbraw/zinc/38/86/43/181388643.db2.gz MVJKLFLLDHTSAN-HNNXBMFYSA-N 0 0 317.363 5.504 50 30 DKEARN C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(F)cc1 ZINC000006787232 181388386 /nfs/dbraw/zinc/38/83/86/181388386.db2.gz MVJKLFLLDHTSAN-OAHLLOKOSA-N 0 0 317.363 5.504 50 30 DKEARN O=C1c2ccccc2C(Nc2ccc(F)cc2)=C1c1ccccc1 ZINC000006824419 181395426 /nfs/dbraw/zinc/39/54/26/181395426.db2.gz BRQOGSZHJTXSKS-UHFFFAOYSA-N 0 0 315.347 5.002 50 30 DKEARN FC(F)(F)c1ccc(Cl)cc1/N=C/c1ccc(Cl)cc1 ZINC000006828973 181396668 /nfs/dbraw/zinc/39/66/68/181396668.db2.gz RXJKCDCZRHJSAO-DNTJNYDQSA-N 0 0 318.125 5.763 50 30 DKEARN FC(F)(F)c1ccccc1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000006829302 181396577 /nfs/dbraw/zinc/39/65/77/181396577.db2.gz LSSRKTSPSCNHKB-DNTJNYDQSA-N 0 0 318.125 5.763 50 30 DKEARN CCCCCCCCCCCCCCCCc1ccc(N)cc1 ZINC000006830024 520003273 /nfs/dbraw/zinc/00/32/73/520003273.db2.gz RBCCQATUVPNPGQ-UHFFFAOYSA-N 0 0 317.561 7.293 50 30 DKEARN CCCCCCCCCCCCCCCc1cccc(O)c1 ZINC000006845726 520005211 /nfs/dbraw/zinc/00/52/11/520005211.db2.gz PTFIPECGHSYQNR-UHFFFAOYSA-N 0 0 304.518 7.026 50 30 endogenous,in-man DKEARN CCCCCCCCCCCCCCCC(=O)c1ccccc1 ZINC000006845920 519989728 /nfs/dbraw/zinc/98/97/28/519989728.db2.gz IIOLAWJMOGLOIB-UHFFFAOYSA-N 0 0 316.529 7.351 50 30 DKEARN C=CCn1c(C)cc(-c2csc(NCc3ccccc3)n2)c1C ZINC000006851927 519167918 /nfs/dbraw/zinc/16/79/18/519167918.db2.gz UYROXWFKRWOQSC-UHFFFAOYSA-N 0 0 323.465 5.027 50 30 DKEARN C/C(=C\c1cccc(Cl)c1Cl)C(=O)c1ccc(F)cc1 ZINC000006859811 181398344 /nfs/dbraw/zinc/39/83/44/181398344.db2.gz PEWKGOOVAGSPEW-MDZDMXLPSA-N 0 0 309.167 5.419 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)Sc1ccc(Cl)cc1 ZINC000006863152 563334641 /nfs/dbraw/zinc/33/46/41/563334641.db2.gz GEGREPKCSGJLLC-XCVCLJGOSA-N 0 0 309.217 5.326 50 30 DKEARN O=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccccc1F ZINC000006863693 527600552 /nfs/dbraw/zinc/60/05/52/527600552.db2.gz HIGGYJFGPUQTDF-BQYQJAHWSA-N 0 0 310.752 5.107 50 30 DKEARN Cc1ccsc1/C=C/C(=O)c1ccc(C2CCCCC2)cc1 ZINC000006868654 190626043 /nfs/dbraw/zinc/62/60/43/190626043.db2.gz UUDKPWWNFZUEJW-VAWYXSNFSA-N 0 0 310.462 6.000 50 30 DKEARN O=C1c2[nH]c3ccccc3c2CC/C1=C\c1ccccc1Cl ZINC000006884342 181401102 /nfs/dbraw/zinc/40/11/02/181401102.db2.gz DALXSXCSROZEHO-ACCUITESSA-N 0 0 307.780 5.034 50 30 DKEARN COc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000006897887 563335334 /nfs/dbraw/zinc/33/53/34/563335334.db2.gz LUJBCJPEFFVHRM-XNTDXEJSSA-N 0 0 314.384 5.258 50 30 DKEARN CCCCCCCCCCCCCCCc1cc(O)cc(O)c1 ZINC000006920372 563335371 /nfs/dbraw/zinc/33/53/71/563335371.db2.gz KVVSCMOUFCNCGX-UHFFFAOYSA-N 0 0 320.517 6.732 50 30 endogenous,in-man DKEARN CCCCCCCC/C=C\CCCCCCCCCCCCC ZINC000006920413 563877826 /nfs/dbraw/zinc/87/78/26/563877826.db2.gz IGOWHGRNPLFNDJ-ZPHPHTNESA-N 0 0 322.621 8.994 50 30 DKEARN CCCCCCCCCCCCCCCCCCCCCC ZINC000006920415 181406762 /nfs/dbraw/zinc/40/67/62/181406762.db2.gz HOWGUJZVBDQJKV-UHFFFAOYSA-N 0 0 310.610 8.828 50 30 biogenic,in-vitro DKEARN CCCCCCCCCCCCCCCCCCCCCCC ZINC000006920416 563875638 /nfs/dbraw/zinc/87/56/38/563875638.db2.gz FIGVVZUWCLSUEI-UHFFFAOYSA-N 0 0 324.637 9.218 50 30 biogenic,in-vitro DKEARN O=C1c2[nH]c3ccccc3c2CC/C1=C/c1ccc(Cl)cc1 ZINC000006941693 563335151 /nfs/dbraw/zinc/33/51/51/563335151.db2.gz DSCZYJKJXQTIBY-QBFSEMIESA-N 0 0 307.780 5.034 50 30 DKEARN C=CCn1c2ccccc2nc1[C@H](CC)Oc1cccc(C)c1 ZINC000007343631 563905381 /nfs/dbraw/zinc/90/53/81/563905381.db2.gz DPDLGIZKNGXCMB-IBGZPJMESA-N 0 0 306.409 5.061 50 30 DKEARN C=CCn1c2ccccc2nc1[C@@H](CC)Oc1cccc(C)c1 ZINC000007343632 563905339 /nfs/dbraw/zinc/90/53/39/563905339.db2.gz DPDLGIZKNGXCMB-LJQANCHMSA-N 0 0 306.409 5.061 50 30 DKEARN N#Cc1ccc(CSc2nc3cc(Cl)ccc3s2)cc1 ZINC000007544836 563908567 /nfs/dbraw/zinc/90/85/67/563908567.db2.gz HOMDWNRQGAFQBG-UHFFFAOYSA-N 0 0 316.838 5.114 50 30 DKEARN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000007714905 563341525 /nfs/dbraw/zinc/34/15/25/563341525.db2.gz IWKFCBADEWBWGL-DTQAZKPQSA-N 0 0 314.384 5.162 50 30 DKEARN CCCCCCCCCCCCCCCC(=O)C(F)(F)F ZINC000008036041 563344072 /nfs/dbraw/zinc/34/40/72/563344072.db2.gz MAHYXYTYTLCTQD-UHFFFAOYSA-N 0 0 308.428 6.599 50 30 in-vivo DKEARN N#Cc1cccnc1Oc1ccc(-c2ccccc2)cc1Cl ZINC000008164035 563946937 /nfs/dbraw/zinc/94/69/37/563946937.db2.gz FZJZQXGJSIBIJK-UHFFFAOYSA-N 0 0 306.752 5.066 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCC(=O)OCC ZINC000008214560 563890483 /nfs/dbraw/zinc/89/04/83/563890483.db2.gz LVGKNOAMLMIIKO-QXMHVHEDSA-N 0 0 310.522 6.587 50 30 biogenic,in-man DKEARN CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1 ZINC000008234356 181537864 /nfs/dbraw/zinc/53/78/64/181537864.db2.gz TUGAUFMQYWZJAB-FPLPWBNLSA-N 0 0 318.501 6.508 50 30 biogenic,in-vivo DKEARN O=C1c2ccccc2O[C@@H](c2ccccc2)/C1=C\c1ccsc1 ZINC000008324042 181547787 /nfs/dbraw/zinc/54/77/87/181547787.db2.gz VFCPCFQUTCSSMO-PGNDWZGLSA-N 0 0 318.397 5.148 50 30 DKEARN c1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000008380655 181552867 /nfs/dbraw/zinc/55/28/67/181552867.db2.gz BEIHVSJTPTXQGB-YMGPPEANSA-N 0 0 300.365 5.244 50 30 in-vitro DKEARN O=C1C[C@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 ZINC000008381573 563346815 /nfs/dbraw/zinc/34/68/15/563346815.db2.gz WDSHVJFXENTSBF-HXUWFJFHSA-N 0 0 310.396 5.354 50 30 DKEARN C(#Cc1ccccc1)/C=C\c1ccc2ccc3ccccc3c2c1 ZINC000008384018 563834645 /nfs/dbraw/zinc/83/46/45/563834645.db2.gz MYCUSYMTPDLKOB-WZUFQYTHSA-N 0 0 304.392 6.058 50 30 DKEARN CCCCCC/C=C/[C@H](NC(=O)C(F)(F)F)C1CCCCC1 ZINC000008384580 563948307 /nfs/dbraw/zinc/94/83/07/563948307.db2.gz SSGXICUYACVZAB-VOMSXAGXSA-N 0 0 319.411 5.140 50 30 DKEARN CCCCCC/C=C/[C@@H](NC(=O)C(F)(F)F)C1CCCCC1 ZINC000008384582 563948177 /nfs/dbraw/zinc/94/81/77/563948177.db2.gz SSGXICUYACVZAB-NRMKIYEFSA-N 0 0 319.411 5.140 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000008385854 519983618 /nfs/dbraw/zinc/98/36/18/519983618.db2.gz JGAGRIVIJXJPIG-UHFFFAOYSA-N 0 0 317.473 5.749 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1cccc(C)c1 ZINC000008387022 520009752 /nfs/dbraw/zinc/00/97/52/520009752.db2.gz TXYLMETUSBLFMP-UHFFFAOYSA-N 0 0 303.490 5.646 50 30 DKEARN CCCCCCCSc1nc2ccc(OCC)cc2n1C ZINC000008399737 181554502 /nfs/dbraw/zinc/55/45/02/181554502.db2.gz JTXYAIDQIKICCU-UHFFFAOYSA-N 0 0 306.475 5.035 50 30 DKEARN CCCCCCCCCCC(=O)Nc1cccc2cccnc21 ZINC000008407559 519979319 /nfs/dbraw/zinc/97/93/19/519979319.db2.gz USAXVAJAGRDQNT-UHFFFAOYSA-N 0 0 312.457 5.704 50 30 DKEARN Cc1ccc(NC2=CC(=O)C[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000008411943 563347455 /nfs/dbraw/zinc/34/74/55/563347455.db2.gz BWPXHLQDZDKORO-HNNXBMFYSA-N 0 0 311.812 5.091 50 30 DKEARN Cc1ccc(NC2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000008411951 181555692 /nfs/dbraw/zinc/55/56/92/181555692.db2.gz BWPXHLQDZDKORO-OAHLLOKOSA-N 0 0 311.812 5.091 50 30 DKEARN CCCCCCCCCCCCNc1nc2ccccc2s1 ZINC000008416977 520011826 /nfs/dbraw/zinc/01/18/26/520011826.db2.gz MKMWRGXTYBOZIO-UHFFFAOYSA-N 0 0 318.530 6.629 50 30 DKEARN C=CCn1c2ccccc2nc1CCCCCCCCCCC ZINC000008432812 519267288 /nfs/dbraw/zinc/26/72/88/519267288.db2.gz KLRNOGGLWZBTLB-UHFFFAOYSA-N 0 0 312.501 6.296 50 30 DKEARN CCCCCCCCCCCn1c2ccccc2nc1CO ZINC000008432815 520017960 /nfs/dbraw/zinc/01/79/60/520017960.db2.gz XDVUVHFTTQUYFB-UHFFFAOYSA-N 0 0 302.462 5.059 50 30 DKEARN CCCCCCCn1c(COc2ccccc2)nc2ccccc21 ZINC000008432817 181557231 /nfs/dbraw/zinc/55/72/31/181557231.db2.gz XFWCEUCSCNBVSY-UHFFFAOYSA-N 0 0 322.452 5.586 50 30 DKEARN CCCCCCCCCCCc1nc2ccccc2n1COC ZINC000008433069 563347457 /nfs/dbraw/zinc/34/74/57/563347457.db2.gz PFOWSYWYDYVKQP-UHFFFAOYSA-N 0 0 316.489 5.714 50 30 DKEARN CCCCCCCCCCn1c2ccccc2nc1CCCO ZINC000008440020 520027976 /nfs/dbraw/zinc/02/79/76/520027976.db2.gz FDRMGIFTWAQMHX-UHFFFAOYSA-N 0 0 316.489 5.102 50 30 DKEARN CCCCCCCCCCC(=O)NCCCc1ccccc1 ZINC000008443594 519979672 /nfs/dbraw/zinc/97/96/72/519979672.db2.gz ROMOEXARLQCBKX-UHFFFAOYSA-N 0 0 303.490 5.266 50 30 DKEARN CCCCCCCCCCCC(=O)NC1CCCCCCC1 ZINC000008444340 519981771 /nfs/dbraw/zinc/98/17/71/519981771.db2.gz KJNCMNFNVPEZHU-UHFFFAOYSA-N 0 0 309.538 6.136 50 30 DKEARN CCCCCCCCCC(=O)Nc1ccc(N(CC)CC)cc1 ZINC000008450727 563347406 /nfs/dbraw/zinc/34/74/06/563347406.db2.gz FEMQHFRRFBBUTO-UHFFFAOYSA-N 0 0 318.505 5.612 50 30 DKEARN CCCCCCCCCCC(=O)Nc1ccc(OCC)cc1 ZINC000008452136 519980397 /nfs/dbraw/zinc/98/03/97/519980397.db2.gz KYEZQRIJFDKPJV-UHFFFAOYSA-N 0 0 305.462 5.555 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1nccs1 ZINC000008452181 519988098 /nfs/dbraw/zinc/98/80/98/519988098.db2.gz UPLKWOOQCZORGH-UHFFFAOYSA-N 0 0 310.507 5.783 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1cccc(C)n1 ZINC000008452201 519988002 /nfs/dbraw/zinc/98/80/02/519988002.db2.gz GMASNHZOJZWUAD-UHFFFAOYSA-N 0 0 318.505 6.030 50 30 DKEARN CCCCCCCCCC(=O)Nc1ccccc1-n1cccc1 ZINC000008452238 563347240 /nfs/dbraw/zinc/34/72/40/563347240.db2.gz PFURWNRSFDTFGB-UHFFFAOYSA-N 0 0 312.457 5.557 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1ccc(C)cc1 ZINC000008452311 519988768 /nfs/dbraw/zinc/98/87/68/519988768.db2.gz AQWVNVWBVUAXJU-UHFFFAOYSA-N 0 0 317.517 6.635 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1cc(C)ccn1 ZINC000008452327 519987508 /nfs/dbraw/zinc/98/75/08/519987508.db2.gz LYBSAIOULNPEOL-UHFFFAOYSA-N 0 0 318.505 6.030 50 30 DKEARN CCCCCCCCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1 ZINC000008452371 519978804 /nfs/dbraw/zinc/97/88/04/519978804.db2.gz NYKVTFMSUJIROF-UHFFFAOYSA-N 0 0 320.473 5.736 50 30 DKEARN CCCCCCCCCCC(=O)Nc1ccccc1OCC ZINC000008452373 519979167 /nfs/dbraw/zinc/97/91/67/519979167.db2.gz HJQYTGRMUNNFML-UHFFFAOYSA-N 0 0 305.462 5.555 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccccc1OCC ZINC000008452375 519983248 /nfs/dbraw/zinc/98/32/48/519983248.db2.gz YIOGJWXWQRBRNV-UHFFFAOYSA-N 0 0 319.489 5.945 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1cc(C)ccc1C ZINC000008452377 519982377 /nfs/dbraw/zinc/98/23/77/519982377.db2.gz HSJRPHPBPYWCPL-UHFFFAOYSA-N 0 0 303.490 6.163 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1ncccn1 ZINC000008453319 519988980 /nfs/dbraw/zinc/98/89/80/519988980.db2.gz RMOLFKZLUIDLNS-UHFFFAOYSA-N 0 0 305.466 5.116 50 30 DKEARN CCCCCCCCCC(=O)Oc1cc(C(C)C)ccc1C ZINC000008453339 519980456 /nfs/dbraw/zinc/98/04/56/519980456.db2.gz OIZQAKWZQVVKOZ-UHFFFAOYSA-N 0 0 304.474 6.165 50 30 DKEARN [N-]=[N+]=Nc1ccc(C=CC(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1 ZINC000008453743 563347169 /nfs/dbraw/zinc/34/71/69/563347169.db2.gz YQPDFPOALLAYGO-YDWXAUTNSA-N 0 0 316.324 5.866 50 30 DKEARN CCCCCCCCCCC(=O)Nc1c(CC)cccc1CC ZINC000008455800 181557120 /nfs/dbraw/zinc/55/71/20/181557120.db2.gz GOIQFUXRDUGNJB-UHFFFAOYSA-N 0 0 317.517 6.281 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1cccc(C)c1C ZINC000008455802 519984467 /nfs/dbraw/zinc/98/44/67/519984467.db2.gz XTDPXUUPMJSGRB-UHFFFAOYSA-N 0 0 303.490 6.163 50 30 DKEARN O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1 ZINC000008518219 527626865 /nfs/dbraw/zinc/62/68/65/527626865.db2.gz DEIGGBZKUIHETC-NTEUORMPSA-N 0 0 316.356 5.081 50 30 DKEARN C/C(=N\N=C(/C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008579273 563348121 /nfs/dbraw/zinc/34/81/21/563348121.db2.gz QSEXMNJCTCIKJC-AYKLPDECSA-N 0 0 305.208 5.227 50 30 DKEARN CCc1cccc(CC)c1NC(=S)N[C@@H](C)c1ccccc1 ZINC000008685106 181572143 /nfs/dbraw/zinc/57/21/43/181572143.db2.gz UAISJNMHEMSQRV-AWEZNQCLSA-N 0 0 312.482 5.270 50 30 DKEARN CCc1cccc(CC)c1NC(=S)N[C@H](C)c1ccccc1 ZINC000008685107 181572640 /nfs/dbraw/zinc/57/26/40/181572640.db2.gz UAISJNMHEMSQRV-CQSZACIVSA-N 0 0 312.482 5.270 50 30 DKEARN Cc1ccc(NC(=S)N[C@@H](C)CCc2ccccc2)cc1C ZINC000008687492 563949768 /nfs/dbraw/zinc/94/97/68/563949768.db2.gz OZDKLSXJLYJSQW-INIZCTEOSA-N 0 0 312.482 5.022 50 30 DKEARN Cc1ccc(NC(=S)N[C@H](C)CCc2ccccc2)cc1C ZINC000008687493 181572980 /nfs/dbraw/zinc/57/29/80/181572980.db2.gz OZDKLSXJLYJSQW-MRXNPFEDSA-N 0 0 312.482 5.022 50 30 DKEARN CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000008687741 563949839 /nfs/dbraw/zinc/94/98/39/563949839.db2.gz IOJLUTCFOLKQCN-CYBMUJFWSA-N 0 0 314.454 5.238 50 30 DKEARN CC[C@H](C)c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000008687742 563949695 /nfs/dbraw/zinc/94/96/95/563949695.db2.gz IOJLUTCFOLKQCN-ZDUSSCGKSA-N 0 0 314.454 5.238 50 30 DKEARN Cc1ccc(NNC(=S)Nc2ccc(C(C)C)cc2)c(C)c1 ZINC000008688023 181573326 /nfs/dbraw/zinc/57/33/26/181573326.db2.gz KMLJWAUKRYWUMM-UHFFFAOYSA-N 0 0 313.470 5.152 50 30 DKEARN CCCCCCCCSc1nnc(-c2ccc(OC)cc2)o1 ZINC000008828932 563927444 /nfs/dbraw/zinc/92/74/44/563927444.db2.gz OHAKVJRWUOUFSW-UHFFFAOYSA-N 0 0 320.458 5.198 50 30 DKEARN Cc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1 ZINC000008829709 563350542 /nfs/dbraw/zinc/35/05/42/563350542.db2.gz UGGKCIDKXJHTRS-HNNXBMFYSA-N 0 0 311.812 5.091 50 30 DKEARN Cc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1 ZINC000008829710 563350823 /nfs/dbraw/zinc/35/08/23/563350823.db2.gz UGGKCIDKXJHTRS-OAHLLOKOSA-N 0 0 311.812 5.091 50 30 DKEARN CCCCCCCO[C@@]1(c2ccccc2)OC(=O)c2ccccc21 ZINC000008829801 563950916 /nfs/dbraw/zinc/95/09/16/563950916.db2.gz KHSAIRWSAIACLJ-NRFANRHFSA-N 0 0 324.420 5.045 50 30 biogenic DKEARN CCCCC1CCC(c2nc(C#N)c(N3CCCCC3)o2)CC1 ZINC000008869414 563951134 /nfs/dbraw/zinc/95/11/34/563951134.db2.gz KAAPJCGLZBCGBM-UHFFFAOYSA-N 0 0 315.461 5.001 50 30 DKEARN Cc1ccc(-c2csc(N=NC=CCc3ccccc3)n2)cc1 ZINC000009013024 563960158 /nfs/dbraw/zinc/96/01/58/563960158.db2.gz JTGMQEDQKBUKSW-IYYWNBDZSA-N 0 0 319.433 5.230 50 30 DKEARN C=C(C)Cn1c2ccccc2nc1[C@H](C)Oc1cccc(C)c1 ZINC000009184747 181605559 /nfs/dbraw/zinc/60/55/59/181605559.db2.gz ZWCQJMALICSGTF-INIZCTEOSA-N 0 0 306.409 5.061 50 30 DKEARN C=C(C)Cn1c2ccccc2nc1[C@@H](C)Oc1cccc(C)c1 ZINC000009184748 181605205 /nfs/dbraw/zinc/60/52/05/181605205.db2.gz ZWCQJMALICSGTF-MRXNPFEDSA-N 0 0 306.409 5.061 50 30 DKEARN C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1S[C@H]2c1ccccc1 ZINC000009331817 181615692 /nfs/dbraw/zinc/61/56/92/181615692.db2.gz FVUWNXLSMFZKBU-RBZFPXEDSA-N 0 0 321.445 5.199 50 30 DKEARN C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1ccccc1 ZINC000009331819 563353654 /nfs/dbraw/zinc/35/36/54/563353654.db2.gz FVUWNXLSMFZKBU-ZUOKHONESA-N 0 0 321.445 5.199 50 30 DKEARN Cc1ccc(-c2csc(N=NC(C)Cc3ccccc3)n2)cc1 ZINC000009925853 331517322 /nfs/dbraw/zinc/51/73/22/331517322.db2.gz XGVVYXVSECJPGX-RCCKNPSSSA-N 0 0 321.449 5.149 50 30 DKEARN S[C@@H](Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1 ZINC000011692943 181699420 /nfs/dbraw/zinc/69/94/20/181699420.db2.gz LYTSIBHTDDLDGT-AWEZNQCLSA-N 0 0 323.248 5.083 50 30 DKEARN S[C@H](Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1 ZINC000011692944 563650595 /nfs/dbraw/zinc/65/05/95/563650595.db2.gz LYTSIBHTDDLDGT-CQSZACIVSA-N 0 0 323.248 5.083 50 30 DKEARN O=C1/C(=C/C=C\c2ccccc2)CC/C1=C/C=C\c1ccccc1 ZINC000012340173 190635798 /nfs/dbraw/zinc/63/57/98/190635798.db2.gz QMOAOGJBIBSQOO-BNPRWQMMSA-N 0 0 312.412 5.629 50 30 DKEARN O=C1/C(=C/C=C\c2ccccc2)CC/C1=C/C=C/c1ccccc1 ZINC000012340175 563714665 /nfs/dbraw/zinc/71/46/65/563714665.db2.gz QMOAOGJBIBSQOO-TWQCUEQUSA-N 0 0 312.412 5.629 50 30 DKEARN CC(=CCc1ccccc1)N=Nc1nc(-c2ccccc2)cs1 ZINC000012343324 331528952 /nfs/dbraw/zinc/52/89/52/331528952.db2.gz IMFXLYJNUOEQPW-CNTOZLEXSA-N 0 0 319.433 5.311 50 30 DKEARN O=C1c2ccccc2CC/C1=C\c1ccc(Cl)cc1Cl ZINC000012368659 181752105 /nfs/dbraw/zinc/75/21/05/181752105.db2.gz KIPPRWZRZJOSEN-UKTHLTGXSA-N 0 0 303.188 5.206 50 30 DKEARN O=C1c2ccccc2CCC/C1=C\c1ccc(C(F)(F)F)cc1 ZINC000012368724 563367228 /nfs/dbraw/zinc/36/72/28/563367228.db2.gz WCARSTXMLBPBTN-NTCAYCPXSA-N 0 0 316.322 5.308 50 30 DKEARN O=C1c2ccccc2CCC/C1=C\c1c(F)cccc1Cl ZINC000012368727 181752504 /nfs/dbraw/zinc/75/25/04/181752504.db2.gz VXDMXCAUDBILGD-ACCUITESSA-N 0 0 300.760 5.082 50 30 DKEARN O=C1c2ccccc2CCC/C1=C\c1ccc(Cl)cc1Cl ZINC000012368730 563367108 /nfs/dbraw/zinc/36/71/08/563367108.db2.gz NLWKPGKQYNPZAG-GXDHUFHOSA-N 0 0 317.215 5.596 50 30 DKEARN O=C1/C(=C\c2ccc(F)cc2)CCC/C1=C/c1ccc(F)cc1 ZINC000012368748 563723367 /nfs/dbraw/zinc/72/33/67/563723367.db2.gz STPNBQOTKFPYEG-MCOFMCJXSA-N 0 0 310.343 5.185 50 30 DKEARN CC(C)(C)/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccs1 ZINC000012369095 563367257 /nfs/dbraw/zinc/36/72/57/563367257.db2.gz FQOYZSDXLGYFJZ-JXAWBTAJSA-N 0 0 321.829 5.009 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1ccc(-c2ccccc2F)o1 ZINC000012375688 563366896 /nfs/dbraw/zinc/36/68/96/563366896.db2.gz HMVWDQVCJBUKEA-WQRHYEAKSA-N 0 0 322.360 5.415 50 30 DKEARN c1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000012375732 563651546 /nfs/dbraw/zinc/65/15/46/563651546.db2.gz BEIHVSJTPTXQGB-QSJAFLSSSA-N 0 0 300.365 5.244 50 30 DKEARN c1ccc(/N=C2/c3ccccc3-c3nc4ccccc4cc32)cc1 ZINC000012375816 563367628 /nfs/dbraw/zinc/36/76/28/563367628.db2.gz UWTCJPZYQZEGDV-LNVKXUELSA-N 0 0 306.368 5.384 50 30 DKEARN CCC(N=Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1 ZINC000012384058 563368500 /nfs/dbraw/zinc/36/85/00/563368500.db2.gz JNBOLTRSRKEREJ-HEHNFIMWSA-N 0 0 321.449 5.345 50 30 DKEARN CCCCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 ZINC000012410698 563368787 /nfs/dbraw/zinc/36/87/87/563368787.db2.gz RUYBZYJLMHUCCU-AQTBWJFISA-N 0 0 310.418 5.195 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1c(Cl)cccc1Cl)CCC2 ZINC000012428369 563369183 /nfs/dbraw/zinc/36/91/83/563369183.db2.gz GXZHPUFPTBGANZ-UFWORHAWSA-N 0 0 321.232 5.166 50 30 DKEARN CC(=O)C=C(C)Nc1cc2cc(-c3ccccc3)[nH]c2cc1C ZINC000012446797 563369596 /nfs/dbraw/zinc/36/95/96/563369596.db2.gz ZJCXYMPAZQIBED-UVTDQMKNSA-N 0 0 304.393 5.048 50 30 DKEARN Cc1ccc(/N=C2/c3ccccc3-c3nc4ccccc4cc32)cc1 ZINC000012447512 563370203 /nfs/dbraw/zinc/37/02/03/563370203.db2.gz UWTZXEAARWQSOP-GYHWCHFESA-N 0 0 320.395 5.693 50 30 DKEARN Cc1ccc(-c2csc(N=NC(C)c3ccc(C)cc3)n2)cc1 ZINC000012462010 563928785 /nfs/dbraw/zinc/92/87/85/563928785.db2.gz OEXIBFUOGWBMNU-QNGOZBTKSA-N 0 0 321.449 5.263 50 30 DKEARN Cc1ccc2c(c1)/C(=N\c1c(C)cc(C)cc1C)c1cccnc1-2 ZINC000012462540 563370069 /nfs/dbraw/zinc/37/00/69/563370069.db2.gz GMAVMGKWWKGEBQ-GYHWCHFESA-N 0 0 312.416 5.465 50 30 DKEARN Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N\c1ccccc1 ZINC000012462697 563369969 /nfs/dbraw/zinc/36/99/69/563369969.db2.gz YWWYADQPZIDKCW-GYHWCHFESA-N 0 0 320.395 5.693 50 30 DKEARN Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/c1ccccc1 ZINC000012462991 181765598 /nfs/dbraw/zinc/76/55/98/181765598.db2.gz AYUPXARMZDLHKT-ATJXCDBQSA-N 0 0 321.383 5.088 50 30 DKEARN Cc1ccccc1/N=C1/c2ccccc2-c2nc3ccccc3cc21 ZINC000012463020 181765636 /nfs/dbraw/zinc/76/56/36/181765636.db2.gz CXKUNLKWJCXPPL-GYHWCHFESA-N 0 0 320.395 5.693 50 30 DKEARN Cc1c2oc3ccccc3c2nc(-c2ccc(Cl)cc2)c1C#N ZINC000012549802 563800249 /nfs/dbraw/zinc/80/02/49/563800249.db2.gz PCUFSDNWGRPQQF-UHFFFAOYSA-N 0 0 318.763 5.482 50 30 DKEARN O=C(/C=C/c1c(F)cccc1Cl)c1cc2ccccc2o1 ZINC000012598907 181781820 /nfs/dbraw/zinc/78/18/20/181781820.db2.gz ACKITEGWESQYFI-CMDGGOBGSA-N 0 0 300.716 5.121 50 30 DKEARN CC1=Nc2ccccc2C1=[NH+][N-]c1ccc(-c2ccccc2)cc1 ZINC000012602864 563371551 /nfs/dbraw/zinc/37/15/51/563371551.db2.gz MGPXTTCYYBRDLR-FLFQWRMESA-N 0 0 311.388 5.276 50 30 DKEARN N#Cc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1 ZINC000012609711 563803764 /nfs/dbraw/zinc/80/37/64/563803764.db2.gz NSZOPDYRVXCHBU-UHFFFAOYSA-N 0 0 306.368 5.440 50 30 DKEARN CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl ZINC000012648710 563928730 /nfs/dbraw/zinc/92/87/30/563928730.db2.gz IDCQVOJVJUWHGK-UHFFFAOYSA-N 0 0 311.816 5.054 50 30 DKEARN CCCCSc1cc(CCC)c(C#N)c2nc3ccccc3n21 ZINC000012648913 563928745 /nfs/dbraw/zinc/92/87/45/563928745.db2.gz FKNAQDAIKJSSQI-UHFFFAOYSA-N 0 0 323.465 5.204 50 30 DKEARN C[C@@H]1[C@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@H]/2C(C)(C)[C@@H]3C)C1(C)C ZINC000012654908 563928734 /nfs/dbraw/zinc/92/87/34/563928734.db2.gz CCDHTPVHZBYPLL-RZBJZVJLSA-N 0 0 301.474 5.127 50 30 biogenic DKEARN C[C@@H]1[C@H]2C[C@H](C(=C3\C[C@H]4C[C@@H]3[C@H](C)C4(C)C)/C2=N/O)C1(C)C ZINC000012654912 563928838 /nfs/dbraw/zinc/92/88/38/563928838.db2.gz CCDHTPVHZBYPLL-LKJFTICHSA-N 0 0 301.474 5.127 50 30 biogenic DKEARN C[C@@H]1[C@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@H]/2C(C)(C)[C@H]3C)C1(C)C ZINC000012654916 563928849 /nfs/dbraw/zinc/92/88/49/563928849.db2.gz CCDHTPVHZBYPLL-DTLJQSRKSA-N 0 0 301.474 5.127 50 30 biogenic DKEARN C[C@H]1[C@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@H]/2C(C)(C)[C@H]3C)C1(C)C ZINC000012654920 181786367 /nfs/dbraw/zinc/78/63/67/181786367.db2.gz CCDHTPVHZBYPLL-MFBXTEMASA-N 0 0 301.474 5.127 50 30 biogenic DKEARN CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@]3(CO3)CC[C@@]21C ZINC000012655798 563928764 /nfs/dbraw/zinc/92/87/64/563928764.db2.gz YFLXUZAVNAHBJJ-XKZYNEMMSA-N 0 0 300.486 5.498 50 30 biogenic DKEARN CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@@H]2C[C@@]3(CO3)CC[C@@]21C ZINC000012655803 563928769 /nfs/dbraw/zinc/92/87/69/563928769.db2.gz YFLXUZAVNAHBJJ-OANFQHMSSA-N 0 0 300.486 5.498 50 30 biogenic DKEARN Cc1ccc(/C=C2\C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1 ZINC000012954291 563375287 /nfs/dbraw/zinc/37/52/87/563375287.db2.gz DEDMDBCEBICOKW-GYZZIOIESA-N 0 0 310.396 5.407 50 30 DKEARN Cc1ccsc1/C=C1\C(=O)c2ccccc2[C@H]1c1ccccc1 ZINC000012955567 563375261 /nfs/dbraw/zinc/37/52/61/563375261.db2.gz RBZTXSSTTRDXMK-MTGKDYNDSA-N 0 0 316.425 5.468 50 30 DKEARN Cc1ccsc1/C=C1\C(=O)c2ccccc2[C@@H]1c1ccccc1 ZINC000012955572 181815933 /nfs/dbraw/zinc/81/59/33/181815933.db2.gz RBZTXSSTTRDXMK-LVSKKATPSA-N 0 0 316.425 5.468 50 30 DKEARN O=C(/C=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1 ZINC000012957349 181815631 /nfs/dbraw/zinc/81/56/31/181815631.db2.gz GEGREPKCSGJLLC-KMKOMSMNSA-N 0 0 309.217 5.326 50 30 DKEARN O=C(/C=C\c1cccs1)c1ccc(Oc2ccccc2)cc1 ZINC000012960317 262537872 /nfs/dbraw/zinc/53/78/72/262537872.db2.gz JQMIOKUAKXFGSE-SEYXRHQNSA-N 0 0 306.386 5.437 50 30 DKEARN Oc1ccc(Cl)cc1/N=C/c1sc2ccccc2c1Cl ZINC000013110410 563378334 /nfs/dbraw/zinc/37/83/34/563378334.db2.gz AWZCZZCNLMDIIW-QGMBQPNBSA-N 0 0 322.216 5.664 50 30 DKEARN C=C1SC(Nc2ccc(C(C)(C)C)cc2)=NC1(CC)CC ZINC000013463911 563382135 /nfs/dbraw/zinc/38/21/35/563382135.db2.gz XRBWANLMTDEUCO-UHFFFAOYSA-N 0 0 302.487 5.381 50 30 DKEARN C=C1SC(Nc2cc(Cl)cc(Cl)c2)=NC1(CC)CC ZINC000013463913 563381871 /nfs/dbraw/zinc/38/18/71/563381871.db2.gz SNVVYOGHBGSHEM-UHFFFAOYSA-N 0 0 315.269 5.390 50 30 DKEARN C=C1SC(Nc2cc(Cl)c(Cl)cc2Cl)=NC1(C)C ZINC000013464850 563381809 /nfs/dbraw/zinc/38/18/09/563381809.db2.gz BPVFUOXYNAWWNU-UHFFFAOYSA-N 0 0 321.660 5.263 50 30 DKEARN COc1ccc2c(c1)CCC/C2=N\c1ccccc1C(F)(F)F ZINC000013465872 563382003 /nfs/dbraw/zinc/38/20/03/563382003.db2.gz QLVSBOUXFHTQHA-CJLVFECKSA-N 0 0 319.326 5.171 50 30 DKEARN O=C1c2ccccc2O[C@H](c2ccccc2)/C1=C/c1cccs1 ZINC000013467939 563382087 /nfs/dbraw/zinc/38/20/87/563382087.db2.gz SOZDMJDHJAWHMK-XMJIKXADSA-N 0 0 318.397 5.148 50 30 DKEARN CC[C@@H](C)c1ccc(NC(=S)NCc2cccs2)cc1 ZINC000013468948 563381853 /nfs/dbraw/zinc/38/18/53/563381853.db2.gz FQDHBVVZKPNTAE-GFCCVEGCSA-N 0 0 304.484 5.160 50 30 DKEARN CC[C@H](C)c1ccc(NC(=S)NCc2cccs2)cc1 ZINC000013468950 181852823 /nfs/dbraw/zinc/85/28/23/181852823.db2.gz FQDHBVVZKPNTAE-LBPRGKRZSA-N 0 0 304.484 5.160 50 30 DKEARN FC(F)Sc1ccc(NC(=S)NC2CCCCC2)cc1 ZINC000013479166 181854798 /nfs/dbraw/zinc/85/47/98/181854798.db2.gz DTINOKKMTCVTNF-UHFFFAOYSA-N 0 0 316.442 5.032 50 30 DKEARN CC1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000013496386 563920885 /nfs/dbraw/zinc/92/08/85/563920885.db2.gz CZTLNKDRDKKKGJ-FXYWYECCSA-N 0 0 300.448 5.276 50 30 DKEARN CCC(C)(C)C1CCC(N=NC(=S)Nc2ccccc2)CC1 ZINC000013497216 521274799 /nfs/dbraw/zinc/27/47/99/521274799.db2.gz QNSVGXBALOLKTR-UHFFFAOYSA-N 0 0 317.502 5.367 50 30 DKEARN Cc1ccc2c(c1)/C(=N/c1ccccc1)c1cc3ccccc3nc1-2 ZINC000013510271 563382631 /nfs/dbraw/zinc/38/26/31/563382631.db2.gz CZDYWVKBJFNKMS-VHXPQNKSSA-N 0 0 320.395 5.693 50 30 DKEARN Cc1cnc2c(c1)/C(=N/c1cccc3ccccc31)c1ccccc1-2 ZINC000013511815 563382650 /nfs/dbraw/zinc/38/26/50/563382650.db2.gz WTDZHRKHZOXZGY-WJTDDFOZSA-N 0 0 320.395 5.693 50 30 DKEARN O=C1c2ccccc2S/C1=C\c1ccccc1C(F)(F)F ZINC000013548996 181860612 /nfs/dbraw/zinc/86/06/12/181860612.db2.gz ZQYTTXKMVYDQAC-ZROIWOOFSA-N 0 0 306.308 5.035 50 30 DKEARN Cc1ccc(Nc2nc(N=[N+]=[N-])c(C#N)c(Cl)c2Cl)cc1 ZINC000013617685 563466709 /nfs/dbraw/zinc/46/67/09/563466709.db2.gz MPDZBSSNIZFHFT-UHFFFAOYSA-N 0 0 319.155 5.254 50 30 DKEARN Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1ccc(F)cc1 ZINC000013633467 563384232 /nfs/dbraw/zinc/38/42/32/563384232.db2.gz QRTOADIKXRTTJK-WSDLNYQXSA-N 0 0 310.347 5.123 50 30 DKEARN C=C1SC(Nc2c(C)cc(C)cc2C)=NC12CCCCC2 ZINC000013657963 181875225 /nfs/dbraw/zinc/87/52/25/181875225.db2.gz KFHUJGLDASPBLW-UHFFFAOYSA-N 0 0 300.471 5.152 50 30 DKEARN C[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(Cl)cc1Cl ZINC000013684280 181879314 /nfs/dbraw/zinc/87/93/14/181879314.db2.gz BCNWUSZGNAKVGY-SKDRFNHKSA-N 0 0 317.285 5.270 50 30 DKEARN C[C@H]1CCCC[C@@H]1NC(=S)Nc1ccc(Cl)cc1Cl ZINC000013684284 563468775 /nfs/dbraw/zinc/46/87/75/563468775.db2.gz BCNWUSZGNAKVGY-CABZTGNLSA-N 0 0 317.285 5.270 50 30 DKEARN CCN(C(=S)NCc1ccccc1)c1cccc2ccccc21 ZINC000013684422 563385548 /nfs/dbraw/zinc/38/55/48/563385548.db2.gz LFQHTMSWDYZADE-UHFFFAOYSA-N 0 0 320.461 5.152 50 30 DKEARN CC[C@@H](C)c1ccc([C@@H](C)NC(=S)NC2CCCCC2)cc1 ZINC000013751697 563910036 /nfs/dbraw/zinc/91/00/36/563910036.db2.gz BOTHQZDCJHFCPZ-HUUCEWRRSA-N 0 0 318.530 5.469 50 30 DKEARN CC[C@H](C)c1ccc([C@@H](C)NC(=S)NC2CCCCC2)cc1 ZINC000013751698 181889862 /nfs/dbraw/zinc/88/98/62/181889862.db2.gz BOTHQZDCJHFCPZ-LSDHHAIUSA-N 0 0 318.530 5.469 50 30 DKEARN C[C@]12CCCC[C@@H]1CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O ZINC000013763780 563469720 /nfs/dbraw/zinc/46/97/20/563469720.db2.gz BFQYSIMJMLREMQ-IUAQFKCUSA-N 0 0 322.370 5.648 50 30 DKEARN Cc1ccc(Nc2nc(Cl)c(C#N)c(N=[N+]=[N-])c2Cl)cc1 ZINC000013764421 563388874 /nfs/dbraw/zinc/38/88/74/563388874.db2.gz FRBJPOUYSFRYSX-UHFFFAOYSA-N 0 0 319.155 5.254 50 30 DKEARN CC[C@@H](NC(=S)NC1CCCCC1)c1ccc(C(C)C)cc1 ZINC000013774568 181894116 /nfs/dbraw/zinc/89/41/16/181894116.db2.gz BDFMQTUINOIBBW-GOSISDBHSA-N 0 0 318.530 5.469 50 30 DKEARN CC[C@H](NC(=S)NC1CCCCC1)c1ccc(C(C)C)cc1 ZINC000013774570 181894143 /nfs/dbraw/zinc/89/41/43/181894143.db2.gz BDFMQTUINOIBBW-SFHVURJKSA-N 0 0 318.530 5.469 50 30 DKEARN C[C@@H](NC(=S)NC1CCCCC1)c1ccc(C(C)(C)C)cc1 ZINC000013774838 563910005 /nfs/dbraw/zinc/91/00/05/563910005.db2.gz ZTRXFNYQKYIUPF-CQSZACIVSA-N 0 0 318.530 5.253 50 30 DKEARN C[C@H](NC(=S)NC1CCCCC1)c1ccc(C(C)(C)C)cc1 ZINC000013774839 563910106 /nfs/dbraw/zinc/91/01/06/563910106.db2.gz ZTRXFNYQKYIUPF-AWEZNQCLSA-N 0 0 318.530 5.253 50 30 DKEARN C[C@@H](NC(=S)NC1CCC(C(C)(C)C)CC1)c1ccccc1 ZINC000013775349 563910042 /nfs/dbraw/zinc/91/00/42/563910042.db2.gz IKWHHUWNUJJULQ-ODIFPOPNSA-N 0 0 318.530 5.228 50 30 DKEARN C[C@H](NC(=S)NC1CCC(C(C)(C)C)CC1)c1ccccc1 ZINC000013775351 563910119 /nfs/dbraw/zinc/91/01/19/563910119.db2.gz IKWHHUWNUJJULQ-OOHWJJMZSA-N 0 0 318.530 5.228 50 30 DKEARN CN(C)c1ccc(/C=C2/CCC/C(=C\c3cccs3)C2=O)cc1 ZINC000013777780 563389422 /nfs/dbraw/zinc/38/94/22/563389422.db2.gz WISBRVIBVPLGKK-FEUFJANWSA-N 0 0 323.461 5.034 50 30 DKEARN Cc1ccc2c(c1)/C(=N\c1cccc3ccccc31)c1ccccc1-2 ZINC000013801748 563389619 /nfs/dbraw/zinc/38/96/19/563389619.db2.gz AJIFAQWTBKXJHD-IZHYLOQSSA-N 0 0 319.407 6.298 50 30 DKEARN Cc1ccccc1/C=C1\CCC/C(=C/c2ccccc2C)C1=O ZINC000013881903 181908282 /nfs/dbraw/zinc/90/82/82/181908282.db2.gz UTIHSBHVGKPGEM-TVGQLCNQSA-N 0 0 302.417 5.523 50 30 DKEARN Oc1cc(Cl)ccc1/N=C/c1ccc(Cl)cc1Cl ZINC000013896049 563391219 /nfs/dbraw/zinc/39/12/19/563391219.db2.gz DXJHZLKDTQBGEQ-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN CC(C)c1ccc([C@@H](C)NC(=S)NC2CCCCC2)cc1 ZINC000013931890 563392746 /nfs/dbraw/zinc/39/27/46/563392746.db2.gz UFPGJQDSAYXGQJ-CQSZACIVSA-N 0 0 304.503 5.079 50 30 DKEARN CC(C)c1ccc([C@H](C)NC(=S)NC2CCCCC2)cc1 ZINC000013931891 563392743 /nfs/dbraw/zinc/39/27/43/563392743.db2.gz UFPGJQDSAYXGQJ-AWEZNQCLSA-N 0 0 304.503 5.079 50 30 DKEARN CC(=NNc1ccc2ccccc2n1)c1ccc2ccccc2c1 ZINC000013939833 563392608 /nfs/dbraw/zinc/39/26/08/563392608.db2.gz ZUCSMUVLBYBTSX-HZHRSRAPSA-N 0 0 311.388 5.224 50 30 DKEARN CC(N=Nc1cccc(Cl)n1)c1ccc(-c2ccccc2)cc1 ZINC000013943359 181913104 /nfs/dbraw/zinc/91/31/04/181913104.db2.gz KONJQGKDYODYDT-HYARGMPZSA-N 0 0 321.811 5.238 50 30 DKEARN CCCCCCCCCCC/C(=N\O)c1cc(C)ccc1O ZINC000014243957 563398884 /nfs/dbraw/zinc/39/88/84/563398884.db2.gz OOXQDZTUGOJLHK-CZIZESTLSA-N 0 0 305.462 5.800 50 30 DKEARN N#Cc1c(N=[N+]=[N-])cc(N=[N+]=[N-])cc1SCc1ccccc1 ZINC000015218638 181992181 /nfs/dbraw/zinc/99/21/81/181992181.db2.gz IJHNNQMEBFAOKC-UHFFFAOYSA-N 0 0 307.342 5.734 50 30 DKEARN Cc1ccc2nc(-c3ccc(/N=C/c4ccc[nH]4)cc3)sc2c1 ZINC000015220792 563408387 /nfs/dbraw/zinc/40/83/87/563408387.db2.gz XZFZACYRRZUGLR-CIAFOILYSA-N 0 0 317.417 5.350 50 30 DKEARN Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccc(C)c(C)c1 ZINC000015223710 563408328 /nfs/dbraw/zinc/40/83/28/563408328.db2.gz MFNPGYOVTNAOQL-LPYMAVHISA-N 0 0 318.420 5.167 50 30 DKEARN Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1cccc(Cl)c1 ZINC000015225964 563408430 /nfs/dbraw/zinc/40/84/30/563408430.db2.gz LPOMWOVFKHTBIN-CIAFOILYSA-N 0 0 324.811 5.204 50 30 DKEARN Clc1ccc2c(N=NC3CCCCCCC3)ccnc2c1 ZINC000015354028 563409558 /nfs/dbraw/zinc/40/95/58/563409558.db2.gz DJZXAIJWPJSZDP-UHFFFAOYSA-N 0 0 301.821 5.400 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)cc2Cl)cc1 ZINC000015774359 182015978 /nfs/dbraw/zinc/01/59/78/182015978.db2.gz MJBITRPMEGQAQH-CMDGGOBGSA-N 0 0 306.192 5.110 50 30 DKEARN C=CCc1ccccc1O[C@H](C)c1nc2cc(C)c(C)cc2[nH]1 ZINC000015833616 182019631 /nfs/dbraw/zinc/01/96/31/182019631.db2.gz YQXUECKGOSUHRT-OAHLLOKOSA-N 0 0 306.409 5.048 50 30 DKEARN C=CCc1ccccc1O[C@@H](C)c1nc2cc(C)c(C)cc2[nH]1 ZINC000015833618 182019862 /nfs/dbraw/zinc/01/98/62/182019862.db2.gz YQXUECKGOSUHRT-HNNXBMFYSA-N 0 0 306.409 5.048 50 30 DKEARN C=CCc1ccccc1O[C@H](C)c1nc2cc(Cl)ccc2[nH]1 ZINC000015833621 182019783 /nfs/dbraw/zinc/01/97/83/182019783.db2.gz XQUDRVNKBLVZJM-GFCCVEGCSA-N 0 0 312.800 5.085 50 30 DKEARN C=CCc1ccccc1O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1 ZINC000015833624 182019706 /nfs/dbraw/zinc/01/97/06/182019706.db2.gz XQUDRVNKBLVZJM-LBPRGKRZSA-N 0 0 312.800 5.085 50 30 DKEARN Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl ZINC000015923407 182024642 /nfs/dbraw/zinc/02/46/42/182024642.db2.gz REZGJSVTYVDQFX-UHFFFAOYSA-N 0 0 323.248 5.130 50 30 DKEARN CCc1ccc(C(=O)C=CNc2ccc(Cl)cc2Cl)cc1 ZINC000016161458 182035961 /nfs/dbraw/zinc/03/59/61/182035961.db2.gz BEIGEJAIBJTLFJ-MDZDMXLPSA-N 0 0 320.219 5.364 50 30 DKEARN CSc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000016248733 182038707 /nfs/dbraw/zinc/03/87/07/182038707.db2.gz PMMVATHNVZDUJA-RUDMXATFSA-N 0 0 323.244 5.611 50 30 DKEARN C=CCN(C(=S)Nc1ccc(C(C)C)cc1)c1ccccc1 ZINC000016281687 257262759 /nfs/dbraw/zinc/26/27/59/257262759.db2.gz NXWQZCLTSSKCSH-UHFFFAOYSA-N 0 0 310.466 5.199 50 30 DKEARN O=C1c2ccccc2S/C1=C/c1ccc(Cl)cc1Cl ZINC000016524263 182048114 /nfs/dbraw/zinc/04/81/14/182048114.db2.gz QIAHQNWKYORNKX-VGOFMYFVSA-N 0 0 307.201 5.323 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1cccc3ccccc13)CCCC2 ZINC000016667081 182057034 /nfs/dbraw/zinc/05/70/34/182057034.db2.gz WVRFKFNQVMKOPK-LPYMAVHISA-N 0 0 316.429 5.402 50 30 DKEARN O=C(Nc1cccc2ccccc21)O/N=C\c1ccccc1Cl ZINC000016667690 182056711 /nfs/dbraw/zinc/05/67/11/182056711.db2.gz RDYSSHHWKMLHCB-NDENLUEZSA-N 0 0 324.767 5.076 50 30 DKEARN Cc1cc(N=C(c2ccccc2)c2ccccc2)c(C#N)s1 ZINC000016696660 525098956 /nfs/dbraw/zinc/09/89/56/525098956.db2.gz QDYPZLYMUSLBAQ-UHFFFAOYSA-N 0 0 302.402 5.097 50 30 DKEARN C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(C)c1C ZINC000016711333 182058606 /nfs/dbraw/zinc/05/86/06/182058606.db2.gz NTZXLOSIIIFMFO-MRCUWXFGSA-N 0 0 320.461 5.252 50 30 DKEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC1CCCCC1 ZINC000016742632 182059528 /nfs/dbraw/zinc/05/95/28/182059528.db2.gz IPDZSMDFDDHHOP-UHFFFAOYSA-N 0 0 317.392 5.111 50 30 DKEARN C=C(C)Cn1c2ccccc2nc1[C@@H](CC)Oc1ccccc1 ZINC000016776816 182060030 /nfs/dbraw/zinc/06/00/30/182060030.db2.gz OPJWKGIHYIPTPW-LJQANCHMSA-N 0 0 306.409 5.143 50 30 DKEARN C=C(C)Cn1c2ccccc2nc1[C@H](CC)Oc1ccccc1 ZINC000016776817 182060113 /nfs/dbraw/zinc/06/01/13/182060113.db2.gz OPJWKGIHYIPTPW-IBGZPJMESA-N 0 0 306.409 5.143 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000016841775 182061917 /nfs/dbraw/zinc/06/19/17/182061917.db2.gz GFVGIHSZCUTXPQ-UHFFFAOYSA-N 0 0 321.811 5.374 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3cccc(SC)c3)c2c1 ZINC000016841782 182061787 /nfs/dbraw/zinc/06/17/87/182061787.db2.gz SUMZPHIMGYXYMB-UHFFFAOYSA-N 0 0 319.433 5.134 50 30 DKEARN Cc1ccc(/C=C2/CCC/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000016953032 182065850 /nfs/dbraw/zinc/06/58/50/182065850.db2.gz CETXDHNPPYXEOF-SIBCGJTDSA-N 0 0 302.417 5.523 50 30 DKEARN C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1S[C@@H]2c1ccccc1 ZINC000016995232 331572046 /nfs/dbraw/zinc/57/20/46/331572046.db2.gz FVUWNXLSMFZKBU-RNODOKPDSA-N 0 0 321.445 5.199 50 30 DKEARN C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1S[C@H]2c1ccccc1 ZINC000016995235 331571869 /nfs/dbraw/zinc/57/18/69/331571869.db2.gz FVUWNXLSMFZKBU-XCLFUZPHSA-N 0 0 321.445 5.199 50 30 DKEARN O=C1C=C(Nc2ccc(Cl)cc2Cl)C[C@@H](c2ccco2)C1 ZINC000017028577 182068228 /nfs/dbraw/zinc/06/82/28/182068228.db2.gz MKRVMPJGFCWINB-SNVBAGLBSA-N 0 0 322.191 5.029 50 30 DKEARN O=C1C=C(Nc2ccc(Cl)cc2Cl)C[C@H](c2ccco2)C1 ZINC000017028579 182068150 /nfs/dbraw/zinc/06/81/50/182068150.db2.gz MKRVMPJGFCWINB-JTQLQIEISA-N 0 0 322.191 5.029 50 30 DKEARN Clc1ccc(/C=N/c2cccc3ccccc32)c(Cl)c1 ZINC000017040945 182071001 /nfs/dbraw/zinc/07/10/01/182071001.db2.gz BRXCPSBDFLHKDN-RGVLZGJSSA-N 0 0 300.188 5.897 50 30 DKEARN O=C(/C=C\c1ccc(Cl)cc1)/C=C\c1ccc(Cl)cc1 ZINC000017046843 182070702 /nfs/dbraw/zinc/07/07/02/182070702.db2.gz KKVCZNHIJHTDFP-CBIKUMSCSA-N 0 0 303.188 5.289 50 30 DKEARN C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1C ZINC000017051793 182070657 /nfs/dbraw/zinc/07/06/57/182070657.db2.gz PYBFSRWDFCOWIE-MRCUWXFGSA-N 0 0 320.461 5.252 50 30 DKEARN Cc1sc(NC(=O)C2CCC(C(C)(C)C)CC2)c(C#N)c1C ZINC000017054768 182072620 /nfs/dbraw/zinc/07/26/20/182072620.db2.gz ZSQBYLWBPHGZGQ-UHFFFAOYSA-N 0 0 318.486 5.028 50 30 DKEARN Clc1ccc(N=CC=CC=CNc2ccc(Cl)cc2)cc1 ZINC000017058520 182074112 /nfs/dbraw/zinc/07/41/12/182074112.db2.gz WTWFKWTUCHNTRE-YTLURPJLSA-N 0 0 317.219 5.878 50 30 DKEARN N#Cc1cc(Cl)ccc1/N=C/c1c(Cl)cccc1Cl ZINC000017059897 182074235 /nfs/dbraw/zinc/07/42/35/182074235.db2.gz QAYKJTRIFDZVFP-UFWORHAWSA-N 0 0 309.583 5.269 50 30 DKEARN O=C(/C=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1 ZINC000017111359 182075886 /nfs/dbraw/zinc/07/58/86/182075886.db2.gz MIISRSIGNASENG-LFIBNONCSA-N 0 0 314.384 5.162 50 30 DKEARN Cc1ccc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000017121973 182076060 /nfs/dbraw/zinc/07/60/60/182076060.db2.gz PBMKVRHERPUZIV-UHFFFAOYSA-N 0 0 307.784 5.120 50 30 DKEARN O=C1c2ccccc2CC/C1=C\c1c(Cl)cccc1Cl ZINC000017123358 182076233 /nfs/dbraw/zinc/07/62/33/182076233.db2.gz ZMDMBSWPBLKWQF-ZRDIBKRKSA-N 0 0 303.188 5.206 50 30 DKEARN Oc1ccccc1/C=N/c1c(Cl)cc(Cl)cc1Cl ZINC000017128757 182076251 /nfs/dbraw/zinc/07/62/51/182076251.db2.gz YDRZYEMILXPXEN-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccnc2ccccc12 ZINC000017147033 182077210 /nfs/dbraw/zinc/07/72/10/182077210.db2.gz OEMXZWRIXXMIFX-MFKUBSTISA-N 0 0 320.395 5.557 50 30 DKEARN C/C(C/C(C)=N/c1c(C)cccc1C)=N\c1c(C)cccc1C ZINC000017193616 182079582 /nfs/dbraw/zinc/07/95/82/182079582.db2.gz CEMJTVILRPHFPF-DPIBHUQISA-N 0 0 306.453 6.195 50 30 DKEARN O=C(/C=C\c1ccccc1)c1ccc(Oc2ccccc2)cc1 ZINC000017302082 182082094 /nfs/dbraw/zinc/08/20/94/182082094.db2.gz QZENWWUJBKYHFS-WJDWOHSUSA-N 0 0 300.357 5.375 50 30 DKEARN COc1ccc(/C=C2/CC/C(=C\c3ccc(Cl)cc3)C2=O)cc1 ZINC000017314071 182083131 /nfs/dbraw/zinc/08/31/31/182083131.db2.gz SCVPVVMRBNWPHT-OHCYLCFFSA-N 0 0 324.807 5.179 50 30 DKEARN COc1ccc(/C=C2/CC/C(=C/c3ccc(Cl)cc3)C2=O)cc1 ZINC000017314073 182082966 /nfs/dbraw/zinc/08/29/66/182082966.db2.gz SCVPVVMRBNWPHT-MCOFMCJXSA-N 0 0 324.807 5.179 50 30 DKEARN CCCCn1c2ccccc2nc1/N=C/c1c[nH]c2ccccc12 ZINC000017353108 182084162 /nfs/dbraw/zinc/08/41/62/182084162.db2.gz OFUWBAUMAHWCLH-HYARGMPZSA-N 0 0 316.408 5.068 50 30 DKEARN CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000017440989 563916854 /nfs/dbraw/zinc/91/68/54/563916854.db2.gz ODBCHALAJONZBI-UHFFFAOYSA-N 0 0 322.355 5.141 50 30 DKEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1 ZINC000017719574 182085277 /nfs/dbraw/zinc/08/52/77/182085277.db2.gz DZCBYRPPMXRXFW-XSFVSMFZSA-N 0 0 317.348 5.089 50 30 DKEARN Cc1cccc(/N=C/c2ccc(/C=N/c3cccc(C)c3)cc2)c1 ZINC000017821867 182086025 /nfs/dbraw/zinc/08/60/25/182086025.db2.gz NXPCFNXVTJNYCN-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN CCN(CC)c1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1 ZINC000017836009 182086089 /nfs/dbraw/zinc/08/60/89/182086089.db2.gz UGMWYNBFKFWYQW-LPYMAVHISA-N 0 0 320.358 5.302 50 30 DKEARN COc1ccccc1Oc1ccc(/N=C/c2ccc(C)cc2)cc1 ZINC000017836882 182086284 /nfs/dbraw/zinc/08/62/84/182086284.db2.gz ALJLLJURBVOYOA-PXLXIMEGSA-N 0 0 317.388 5.547 50 30 DKEARN C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C)cc1 ZINC000017886647 182087779 /nfs/dbraw/zinc/08/77/79/182087779.db2.gz BWDSMVGXYSRJKS-UHFFFAOYSA-N 0 0 315.420 5.233 50 30 DKEARN Cc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2C)cc1 ZINC000018052019 182091382 /nfs/dbraw/zinc/09/13/82/182091382.db2.gz BSYIITQHPOGZMO-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN Cc1ccc(Cl)cc1NC=CC(=O)c1ccc(Cl)cc1 ZINC000018068452 182091882 /nfs/dbraw/zinc/09/18/82/182091882.db2.gz ZSEUHBDGPMICLR-CMDGGOBGSA-N 0 0 306.192 5.110 50 30 DKEARN Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1ccc(C)cc1 ZINC000018068912 182092307 /nfs/dbraw/zinc/09/23/07/182092307.db2.gz FYXMQJHUYVZULP-UDWIEESQSA-N 0 0 321.449 5.237 50 30 DKEARN CCN(CC)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000018096786 182092750 /nfs/dbraw/zinc/09/27/50/182092750.db2.gz HXPQZYSQXRSYJV-UDWIEESQSA-N 0 0 321.251 5.590 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000018119690 182094171 /nfs/dbraw/zinc/09/41/71/182094171.db2.gz XNNGDKJXBYDDDO-SRZZPIQSSA-N 0 0 307.780 5.048 50 30 DKEARN Fc1ccc(N=Cc2ccc(C=Nc3ccc(F)cc3)cc2)cc1 ZINC000018212525 563929548 /nfs/dbraw/zinc/92/95/48/563929548.db2.gz VBCDABROGMPOGB-UHFFFAOYSA-N 0 0 320.342 5.466 50 30 DKEARN CCCCCc1nc(N)c(C#N)c(-c2ccccc2)c1CCCC ZINC000019608432 182133624 /nfs/dbraw/zinc/13/36/24/182133624.db2.gz YJGWMOOGZXCRAS-UHFFFAOYSA-N 0 0 321.468 5.278 50 30 DKEARN O=C(/C=C/c1cccs1)c1cc(F)c(Cl)cc1Cl ZINC000019926862 182165134 /nfs/dbraw/zinc/16/51/34/182165134.db2.gz YFFSIUQJQFMMNC-ONEGZZNKSA-N 0 0 301.169 5.090 50 30 DKEARN O=C1c2ccccc2CC/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000020034325 182182245 /nfs/dbraw/zinc/18/22/45/182182245.db2.gz SNTMETDIRCPREC-UKTHLTGXSA-N 0 0 303.188 5.206 50 30 DKEARN N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1 ZINC000020421336 182215923 /nfs/dbraw/zinc/21/59/23/182215923.db2.gz GKQIVXKRYAFKQD-NRFANRHFSA-N 0 0 318.464 5.177 50 30 DKEARN N#CC1(N[C@H](Cc2ccccc2)c2ccccc2)CCCCCC1 ZINC000020421337 182215971 /nfs/dbraw/zinc/21/59/71/182215971.db2.gz GKQIVXKRYAFKQD-OAQYLSRUSA-N 0 0 318.464 5.177 50 30 DKEARN CCO/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000020515531 182226854 /nfs/dbraw/zinc/22/68/54/182226854.db2.gz HVWDOTBJSZTBFE-HYARGMPZSA-N 0 0 316.360 5.182 50 30 DKEARN CCCCCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000020827214 182247893 /nfs/dbraw/zinc/24/78/93/182247893.db2.gz KUVSPJNRMHHMKX-UHFFFAOYSA-N 0 0 319.452 5.101 50 30 DKEARN C=C[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000022009416 182303474 /nfs/dbraw/zinc/30/34/74/182303474.db2.gz PITUINHIXKJYJX-FXVWLTTGSA-N 0 0 321.807 5.278 50 30 DKEARN C=C[C@@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000022009420 182303561 /nfs/dbraw/zinc/30/35/61/182303561.db2.gz PITUINHIXKJYJX-CLOLKSBNSA-N 0 0 321.807 5.278 50 30 DKEARN C=C(C)CN(CC)C(=O)c1ccc(-c2cccc(Cl)c2)s1 ZINC000022343861 518597981 /nfs/dbraw/zinc/59/79/81/518597981.db2.gz ZLGNTDBYTCHFJD-UHFFFAOYSA-N 0 0 319.857 5.107 50 30 DKEARN CC(C)C(N=Nc1nc2ccccc2s1)N=Nc1ccccc1 ZINC000022611986 563959660 /nfs/dbraw/zinc/95/96/60/563959660.db2.gz BTDUJVCGFGZGSH-NOWCAHNLSA-N 0 0 323.425 5.462 50 30 DKEARN C=CCOc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1 ZINC000022641866 182329552 /nfs/dbraw/zinc/32/95/52/182329552.db2.gz HELQJTXXEZWSDW-UHFFFAOYSA-N 0 0 307.393 5.357 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2c1 ZINC000023119207 182348040 /nfs/dbraw/zinc/34/80/40/182348040.db2.gz GNZIMGHHLSMAOZ-UHFFFAOYSA-N 0 0 307.784 5.066 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1 ZINC000023119221 182348563 /nfs/dbraw/zinc/34/85/63/182348563.db2.gz AEZFADSIRZICOE-UHFFFAOYSA-N 0 0 301.393 5.029 50 30 DKEARN N#Cc1ccc(CNc2ccccc2Oc2ccccc2)c(F)c1 ZINC000024236068 182377303 /nfs/dbraw/zinc/37/73/03/182377303.db2.gz JUQQJSASOPPJCU-UHFFFAOYSA-N 0 0 318.351 5.102 50 30 DKEARN N#Cc1ccc(CNc2ccccc2Sc2ccccc2)cc1 ZINC000025603482 182417541 /nfs/dbraw/zinc/41/75/41/182417541.db2.gz WJCVCEKKTJIICS-UHFFFAOYSA-N 0 0 316.429 5.322 50 30 DKEARN CC(C)c1ccc(/C=C/C(=O)/C=C\c2ccc(C(C)C)cc2)cc1 ZINC000025666891 519834202 /nfs/dbraw/zinc/83/42/02/519834202.db2.gz YPEKVBHDIMZUOU-CKOAPEAFSA-N 0 0 318.460 6.229 50 30 DKEARN C=C(C)C[C@@H]1C[C@@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000025691268 563847985 /nfs/dbraw/zinc/84/79/85/563847985.db2.gz GHHYZDXRSWWGNV-IPHCQZAOSA-N 0 0 314.428 5.065 50 30 DKEARN C=C(C)C[C@@H]1C[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000025691275 563848142 /nfs/dbraw/zinc/84/81/42/563848142.db2.gz GHHYZDXRSWWGNV-WLHNKGNISA-N 0 0 314.428 5.065 50 30 DKEARN Cc1noc(/C=C/c2ccccc2)c1/N=C/C=C/c1ccccc1 ZINC000025691344 526460237 /nfs/dbraw/zinc/46/02/37/526460237.db2.gz YNQDRYLGPJQGDJ-MFIQQMRISA-N 0 0 314.388 5.569 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1cccc2ccccc21 ZINC000025758557 520682439 /nfs/dbraw/zinc/68/24/39/520682439.db2.gz RFIFCGHQPVORJB-VCRGWNTBSA-N 0 0 305.421 5.161 50 30 DKEARN O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(Cl)cc1 ZINC000027469493 526941742 /nfs/dbraw/zinc/94/17/42/526941742.db2.gz JVNRKLUOBQCOLV-HBKJEHTGSA-N 0 0 308.808 5.560 50 30 DKEARN COc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O ZINC000027496417 525651143 /nfs/dbraw/zinc/65/11/43/525651143.db2.gz HSEKQHJCVWDGHS-UNOMPAQXSA-N 0 0 318.397 5.178 50 30 DKEARN CC1CCC(N=Nc2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000027529344 182475534 /nfs/dbraw/zinc/47/55/34/182475534.db2.gz HJKNANBCCFIUBG-UHFFFAOYSA-N 0 0 319.861 5.442 50 30 DKEARN N#Cc1nc(-c2cccs2)oc1Sc1ccc(Cl)cc1 ZINC000027664203 563927339 /nfs/dbraw/zinc/92/73/39/563927339.db2.gz SOVVGIXJMAQVCX-UHFFFAOYSA-N 0 0 318.810 5.079 50 30 DKEARN Clc1ccc(COc2ccc(/C=N/c3ccccn3)cc2)cc1 ZINC000028287131 526949982 /nfs/dbraw/zinc/94/99/82/526949982.db2.gz XHTCRZFGEFBTRH-LPYMAVHISA-N 0 0 322.795 5.065 50 30 DKEARN N#CC(N=Nc1ccc(Cl)cc1)=NNc1ccc(Cl)cc1 ZINC000028294465 526429227 /nfs/dbraw/zinc/42/92/27/526429227.db2.gz LDWNZDLCBIAJNX-FRCMOREXSA-N 0 0 318.167 5.711 50 30 DKEARN Cc1ccccc1N=NC(N=Nc1nc2ccccc2o1)C(C)C ZINC000030731524 563438337 /nfs/dbraw/zinc/43/83/37/563438337.db2.gz JJVTUMHGLAIIRB-QMHWDSPHSA-N 0 0 321.384 5.302 50 30 DKEARN COc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O ZINC000031642869 525774987 /nfs/dbraw/zinc/77/49/87/525774987.db2.gz ZKVBJKFOYDQYPN-CIAFOILYSA-N 0 0 317.344 5.051 50 30 DKEARN c1ccc(NN=C2C[C@@H](c3ccccc3)Oc3ccccc32)cc1 ZINC000031861008 526480558 /nfs/dbraw/zinc/48/05/58/526480558.db2.gz LYCGIKKLCIAWGJ-HFBCPUAESA-N 0 0 314.388 5.027 50 30 DKEARN c1ccc(NN=C2C[C@H](c3ccccc3)Oc3ccccc32)cc1 ZINC000031861010 526480415 /nfs/dbraw/zinc/48/04/15/526480415.db2.gz LYCGIKKLCIAWGJ-GKYQZKGUSA-N 0 0 314.388 5.027 50 30 DKEARN O=C1/C(=C/c2cccs2)CCCC/C1=C\c1cccs1 ZINC000031895987 526943518 /nfs/dbraw/zinc/94/35/18/526943518.db2.gz QLMGTUZRKDNOBJ-PHEQNACWSA-N 0 0 300.448 5.420 50 30 DKEARN COc1ccc2ccccc2c1C(=O)/C=C\c1ccc(Cl)cc1 ZINC000032222687 257210737 /nfs/dbraw/zinc/21/07/37/257210737.db2.gz TTZHCWCWWPGPBD-WQLSENKSSA-N 0 0 322.791 5.398 50 30 DKEARN Cc1ccc(/N=C/c2ccc(Sc3ccc(C)cc3)o2)cc1 ZINC000032593334 525968737 /nfs/dbraw/zinc/96/87/37/525968737.db2.gz NCTZOCZMXIXOAF-DEDYPNTBSA-N 0 0 307.418 5.798 50 30 DKEARN Cc1ccc2nc(-c3ccc(C#N)cc3)cc(-c3ccccc3)c2c1 ZINC000032616752 563372267 /nfs/dbraw/zinc/37/22/67/563372267.db2.gz KZWHGWQVJOFTBT-UHFFFAOYSA-N 0 0 320.395 5.749 50 30 DKEARN CC(C)(C)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000032624026 519012767 /nfs/dbraw/zinc/01/27/67/519012767.db2.gz RPTVVRZOVZBRQS-UNOMPAQXSA-N 0 0 309.438 5.040 50 30 DKEARN CC(C)[C@H]1CC[C@@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000032625381 519825641 /nfs/dbraw/zinc/82/56/41/519825641.db2.gz XXWIKUUTIWHVPA-RSNVIFKDSA-N 0 0 321.258 5.104 50 30 biogenic DKEARN O=C1c2ccccc2O[C@H](c2ccccc2)/C1=C\c1ccsc1 ZINC000032641981 527135739 /nfs/dbraw/zinc/13/57/39/527135739.db2.gz VFCPCFQUTCSSMO-MJLBXUHQSA-N 0 0 318.397 5.148 50 30 DKEARN N#Cc1ccc(/C=C(/C(=O)c2cccs2)c2cccs2)cc1 ZINC000032815041 526585039 /nfs/dbraw/zinc/58/50/39/526585039.db2.gz PMFLCGQZODOSJO-RVDMUPIBSA-N 0 0 321.426 5.105 50 30 DKEARN CC(C)[C@H]1CC[C@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000032915964 519825949 /nfs/dbraw/zinc/82/59/49/519825949.db2.gz XXWIKUUTIWHVPA-QQTIJFBVSA-N 0 0 321.258 5.104 50 30 biogenic DKEARN Cc1ccc(CN=C2Nc3ccccc3NC23CCCCC3)cc1 ZINC000032918747 524225504 /nfs/dbraw/zinc/22/55/04/524225504.db2.gz LKIDVHKYMZGGQT-UHFFFAOYSA-N 0 0 319.452 5.134 50 30 biogenic DKEARN Cn1c2ccccc2c2cc(/C=C\C(=O)c3cccs3)ccc21 ZINC000033246281 527110783 /nfs/dbraw/zinc/11/07/83/527110783.db2.gz XLIOWNQLMHXRCM-LUAWRHEFSA-N 0 0 317.413 5.289 50 30 DKEARN O=C1c2ccccc2S/C1=C/c1ccc(Cl)c(Cl)c1 ZINC000033285514 527135384 /nfs/dbraw/zinc/13/53/84/527135384.db2.gz YGKYYEMKVOMDJF-RIYZIHGNSA-N 0 0 307.201 5.323 50 30 DKEARN Cc1sc(NC(=O)/C=C\c2ccc(C(C)C)cc2)c(C#N)c1C ZINC000033288693 563518328 /nfs/dbraw/zinc/51/83/28/563518328.db2.gz NYAVTQBQPCFFBE-YFHOEESVSA-N 0 0 324.449 5.012 50 30 DKEARN CN(C)c1ccc(/C=C2/CCC/C(=C/c3cccs3)C2=O)cc1 ZINC000033292705 522132928 /nfs/dbraw/zinc/13/29/28/522132928.db2.gz WISBRVIBVPLGKK-YKVSKMSXSA-N 0 0 323.461 5.034 50 30 DKEARN O=C1c2ccccc2O[C@H](c2cccs2)/C1=C/c1cccs1 ZINC000033293620 527135531 /nfs/dbraw/zinc/13/55/31/527135531.db2.gz LVBBZMHMACEVDZ-BJRSVTDJSA-N 0 0 324.426 5.210 50 30 DKEARN O=C1c2ccccc2O[C@H](c2cccs2)/C1=C\c1cccs1 ZINC000033293621 527135472 /nfs/dbraw/zinc/13/54/72/527135472.db2.gz LVBBZMHMACEVDZ-RMHQSFGDSA-N 0 0 324.426 5.210 50 30 DKEARN CC(C)COc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 ZINC000033304782 519762046 /nfs/dbraw/zinc/76/20/46/519762046.db2.gz UBLWXKBLDSACDY-WQRHYEAKSA-N 0 0 310.418 5.051 50 30 DKEARN O=C1c2c(ccc3ccccc32)OC/C1=C/c1ccc(Cl)cc1 ZINC000033309422 527121447 /nfs/dbraw/zinc/12/14/47/527121447.db2.gz JDQNKYHVCLIYGH-PTNGSMBKSA-N 0 0 320.775 5.152 50 30 DKEARN O=C1/C(=C/c2ccccc2)Cc2ccccc2/C1=C\c1ccccc1 ZINC000033349864 526943666 /nfs/dbraw/zinc/94/36/66/526943666.db2.gz VJMUZPOKSLRNSH-OIYSJFPPSA-N 0 0 322.407 5.436 50 30 DKEARN O=C1/C(=C/c2ccccc2)c2ccccc2C/C1=C/c1ccccc1 ZINC000033349865 526942757 /nfs/dbraw/zinc/94/27/57/526942757.db2.gz VJMUZPOKSLRNSH-OZCMVHISSA-N 0 0 322.407 5.436 50 30 DKEARN O=C(/C=C\c1ccccc1OCc1ccccc1)c1ccccc1 ZINC000033376533 527659239 /nfs/dbraw/zinc/65/92/39/527659239.db2.gz CBDLLBDTLMYFRZ-NXVVXOECSA-N 0 0 314.384 5.162 50 30 DKEARN O=C(/C=C\c1ccccc1)c1ccccc1OCc1ccccc1 ZINC000033376640 527658191 /nfs/dbraw/zinc/65/81/91/527658191.db2.gz MEOINBGIBHDCGD-NXVVXOECSA-N 0 0 314.384 5.162 50 30 DKEARN O=C(/C=C\c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 ZINC000033388553 527657299 /nfs/dbraw/zinc/65/72/99/527657299.db2.gz YHFXVZDDZVJFAN-ZROIWOOFSA-N 0 0 318.803 5.903 50 30 DKEARN CCN(CC)c1ccc(/C=C2/CCC(=C3CCCC3)C2=O)cc1 ZINC000033403301 520880172 /nfs/dbraw/zinc/88/01/72/520880172.db2.gz PNBMMYGHIVXVDO-SDXDJHTJSA-N 0 0 309.453 5.150 50 30 DKEARN Cc1cc(C)c(C(=O)/C=C\c2ccc(-c3ccccc3)o2)cc1C ZINC000033411205 524218474 /nfs/dbraw/zinc/21/84/74/524218474.db2.gz ZKUBQHFHVMNPLS-LUAWRHEFSA-N 0 0 316.400 5.768 50 30 DKEARN CCCOc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1 ZINC000033428289 520321579 /nfs/dbraw/zinc/32/15/79/520321579.db2.gz RICMKMSUAPJVEP-JXAWBTAJSA-N 0 0 320.432 5.305 50 30 DKEARN CC(C)CCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000033428404 519672989 /nfs/dbraw/zinc/67/29/89/519672989.db2.gz LZACCZSESHVZAC-CYVLTUHYSA-N 0 0 320.432 5.324 50 30 DKEARN N#Cc1ccc(/C=C\c2nc3c(ccc4ccccc34)s2)cc1 ZINC000033432513 182710909 /nfs/dbraw/zinc/71/09/09/182710909.db2.gz AKBCBFUOAHXHEP-XFXZXTDPSA-N 0 0 312.397 5.492 50 30 DKEARN O=C(/C=C\c1ccc(-c2ccccc2Cl)o1)c1ccc(O)cc1 ZINC000033477557 527653876 /nfs/dbraw/zinc/65/38/76/527653876.db2.gz ZKWWAUZSPGBBNQ-LUAWRHEFSA-N 0 0 324.763 5.202 50 30 DKEARN O=C(/C=C\c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1 ZINC000033502618 527657145 /nfs/dbraw/zinc/65/71/45/527657145.db2.gz DEIGGBZKUIHETC-ZROIWOOFSA-N 0 0 316.356 5.081 50 30 DKEARN C=CCCCCOc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000033563361 563594669 /nfs/dbraw/zinc/59/46/69/563594669.db2.gz QDRUPYCXOVTHOR-SREVYHEPSA-N 0 0 323.392 5.500 50 30 DKEARN Cc1ccccc1/C=C1/CCC/C(=C/c2ccccc2C)C1=O ZINC000033608915 525038961 /nfs/dbraw/zinc/03/89/61/525038961.db2.gz UTIHSBHVGKPGEM-SIBCGJTDSA-N 0 0 302.417 5.523 50 30 DKEARN O=C1C(=C2SCCCS2)CC/C1=C/c1ccc(Cl)cc1 ZINC000033651628 526949481 /nfs/dbraw/zinc/94/94/81/526949481.db2.gz HBEWNRVJTVDRNF-BENRWUELSA-N 0 0 322.882 5.168 50 30 DKEARN C=CCCCCCCCCC(=O)OC/C=C\c1ccccc1 ZINC000033678386 563595607 /nfs/dbraw/zinc/59/56/07/563595607.db2.gz DKZXHZRLRYJPPJ-SSZFMOIBSA-N 0 0 300.442 5.550 50 30 DKEARN C=CCCCCCCCCC(=O)OC/C=C/c1ccccc1 ZINC000033678387 563595617 /nfs/dbraw/zinc/59/56/17/563595617.db2.gz DKZXHZRLRYJPPJ-DTQAZKPQSA-N 0 0 300.442 5.550 50 30 DKEARN O=C1/C(=C\c2ccccc2)Cc2ccccc2/C1=C/c1ccccc1 ZINC000033679090 526946254 /nfs/dbraw/zinc/94/62/54/526946254.db2.gz VJMUZPOKSLRNSH-DCUOGXPFSA-N 0 0 322.407 5.436 50 30 DKEARN Fc1ccc(C(N=Nc2ccccc2)N=Nc2ccccc2)cc1 ZINC000033685613 526324684 /nfs/dbraw/zinc/32/46/84/526324684.db2.gz IHGJDEDZGVMUGG-MTCNYLKESA-N 0 0 318.355 5.383 50 30 DKEARN CC(C)c1ccc(/C=C\C(=O)/C=C\c2ccc(C(C)C)cc2)cc1 ZINC000033794282 519834363 /nfs/dbraw/zinc/83/43/63/519834363.db2.gz YPEKVBHDIMZUOU-VULZFCBJSA-N 0 0 318.460 6.229 50 30 DKEARN O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccc(Cl)cc1 ZINC000033921922 527654024 /nfs/dbraw/zinc/65/40/24/527654024.db2.gz OFSGICQBUNCWRD-BENRWUELSA-N 0 0 308.764 5.496 50 30 DKEARN O=C1c2ccccc2O[C@@H](c2cccs2)/C1=C/c1cccs1 ZINC000034722334 527134574 /nfs/dbraw/zinc/13/45/74/527134574.db2.gz LVBBZMHMACEVDZ-GPZRYRNASA-N 0 0 324.426 5.210 50 30 DKEARN CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CO1 ZINC000034803679 519946848 /nfs/dbraw/zinc/94/68/48/519946848.db2.gz FWEHVPCBXKCYHE-ZEVQVBBLSA-N 0 0 310.478 5.186 50 30 in-vivo DKEARN CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CO1 ZINC000034803684 519946968 /nfs/dbraw/zinc/94/69/68/519946968.db2.gz FWEHVPCBXKCYHE-JTHGQSKGSA-N 0 0 310.478 5.186 50 30 in-vivo DKEARN Cc1ccc(/C=C2/CCC/C(=C/c3ccc(C)s3)C2=O)s1 ZINC000035315768 525959559 /nfs/dbraw/zinc/95/95/59/525959559.db2.gz CBTLOJPWSRXZDD-HYQBVQLESA-N 0 0 314.475 5.646 50 30 DKEARN CC(=O)C=C(C)Nc1cc2c(cc(-c3ccccc3)n2C)cc1C ZINC000035325065 519354186 /nfs/dbraw/zinc/35/41/86/519354186.db2.gz VTHNWHXRGBQBMF-PTNGSMBKSA-N 0 0 318.420 5.058 50 30 DKEARN CC(=O)C=C(C)Nc1cc2[nH]c(-c3ccccc3)cc2cc1C ZINC000035326288 519354308 /nfs/dbraw/zinc/35/43/08/519354308.db2.gz KKTLMEBLGPJFPN-GXDHUFHOSA-N 0 0 304.393 5.048 50 30 DKEARN C/C(=N/N=C(/C)c1cc(C)c(C)cc1C)c1cc(C)c(C)cc1C ZINC000035385233 518448225 /nfs/dbraw/zinc/44/82/25/518448225.db2.gz REISYDLTSZBSOQ-SRPFLQSCSA-N 0 0 320.480 5.770 50 30 DKEARN Cc1cccc2nc(-c3ccccc3)c(/N=C/c3ccccc3)n21 ZINC000035616287 563923947 /nfs/dbraw/zinc/92/39/47/563923947.db2.gz ZCUUUBHEPGCVOQ-PXLXIMEGSA-N 0 0 311.388 5.060 50 30 DKEARN CC(C)Nc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000036046999 563892152 /nfs/dbraw/zinc/89/21/52/563892152.db2.gz TWSXEZVGIDODIT-UHFFFAOYSA-N 0 0 313.404 5.108 50 30 DKEARN C=C(C)C(=O)OCCCCCCCCCCCCCCCC ZINC000038141449 563460207 /nfs/dbraw/zinc/46/02/07/563460207.db2.gz ZNAOFAIBVOMLPV-UHFFFAOYSA-N 0 0 310.522 6.587 50 30 DKEARN O=C1c2ccccc2O[C@H](c2ccccc2)/C1=C/c1ccsc1 ZINC000038709170 183007311 /nfs/dbraw/zinc/00/73/11/183007311.db2.gz VFCPCFQUTCSSMO-KEWOFRHOSA-N 0 0 318.397 5.148 50 30 DKEARN C=CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1 ZINC000038782076 183009180 /nfs/dbraw/zinc/00/91/80/183009180.db2.gz IIHPVGXIQGHZEO-UHFFFAOYSA-N 0 0 319.404 5.015 50 30 DKEARN C/C(=N\N=C(/C)c1cc2ccccc2o1)c1cc2ccccc2o1 ZINC000039593688 183020885 /nfs/dbraw/zinc/02/08/85/183020885.db2.gz YGYRXDBEXHHNDJ-JFMUQQRKSA-N 0 0 316.360 5.412 50 30 DKEARN O=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1 ZINC000039642642 563961943 /nfs/dbraw/zinc/96/19/43/563961943.db2.gz PLFHCHUCVDRUTA-UHFFFAOYSA-N 0 0 324.379 5.091 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl ZINC000040477012 183074870 /nfs/dbraw/zinc/07/48/70/183074870.db2.gz UFNCMDIQGLAXQI-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000040477013 183074981 /nfs/dbraw/zinc/07/49/81/183074981.db2.gz ZJAJBOGHAGUOHU-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN CCCCCCCCCCCCCCOC(=O)c1cccnc1 ZINC000043153333 331693943 /nfs/dbraw/zinc/69/39/43/331693943.db2.gz TVGLGJWCZSCAEM-UHFFFAOYSA-N 0 0 319.489 5.940 50 30 DKEARN C=CCCCCCCCCC[C@@](C)(O)[C@](C)(O)CCCC=C ZINC000043198561 563848047 /nfs/dbraw/zinc/84/80/47/563848047.db2.gz RWOFXRILMUGXIZ-WOJBJXKFSA-N 0 0 310.522 5.542 50 30 DKEARN C=CCCCCCCCCC[C@](C)(O)[C@](C)(O)CCCC=C ZINC000043198562 563848042 /nfs/dbraw/zinc/84/80/42/563848042.db2.gz RWOFXRILMUGXIZ-UXHICEINSA-N 0 0 310.522 5.542 50 30 DKEARN C=CCCCCCCCCC[C@@](C)(O)[C@@](C)(O)CCCC=C ZINC000043198563 563848100 /nfs/dbraw/zinc/84/81/00/563848100.db2.gz RWOFXRILMUGXIZ-VQTJNVASSA-N 0 0 310.522 5.542 50 30 DKEARN C=CCCCCCCCCC[C@](C)(O)[C@@](C)(O)CCCC=C ZINC000043198564 563848073 /nfs/dbraw/zinc/84/80/73/563848073.db2.gz RWOFXRILMUGXIZ-PMACEKPBSA-N 0 0 310.522 5.542 50 30 DKEARN C=CCCCCCCCC[C@]12CC[C@H](CCCC1)S2(=O)=O ZINC000043199196 563847959 /nfs/dbraw/zinc/84/79/59/563847959.db2.gz UAOQCGKFOUVVJG-ZWKOTPCHSA-N 0 0 312.519 5.183 50 30 DKEARN CCCCCCCCSC1=C(C)C(=O)c2ccccc2C1=O ZINC000043300197 331694672 /nfs/dbraw/zinc/69/46/72/331694672.db2.gz SAXFHZWUVDPCCP-UHFFFAOYSA-N 0 0 316.466 5.433 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCC(=O)NCC ZINC000043408945 183359434 /nfs/dbraw/zinc/35/94/34/183359434.db2.gz JZJYYCFYGXPUMF-QXMHVHEDSA-N 0 0 309.538 6.160 50 30 in-vitro DKEARN CCCCCCCCCCCCCC(=O)Nc1ccccc1 ZINC000043524077 563878027 /nfs/dbraw/zinc/87/80/27/563878027.db2.gz LYSJUAWWUBVYCB-UHFFFAOYSA-N 0 0 303.490 6.326 50 30 DKEARN CC(C)c1cccc(C(C)C)c1/N=C/c1ccc2c(c1)OCO2 ZINC000043761157 183384896 /nfs/dbraw/zinc/38/48/96/183384896.db2.gz PPQZTRHYOZNJOA-SRZZPIQSSA-N 0 0 309.409 5.413 50 30 DKEARN Fc1cccc(C(N=Nc2ccccc2)N=Nc2ccccc2)c1 ZINC000043761158 563848131 /nfs/dbraw/zinc/84/81/31/563848131.db2.gz RAVOYIWJSWNCBW-MTCNYLKESA-N 0 0 318.355 5.383 50 30 DKEARN Fc1ccccc1C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000043761159 563848155 /nfs/dbraw/zinc/84/81/55/563848155.db2.gz PGSOLOKNNBRHHR-MTCNYLKESA-N 0 0 318.355 5.383 50 30 DKEARN Fc1ccccc1N=NC(N=Nc1ccccc1)c1ccccc1 ZINC000043761160 183385188 /nfs/dbraw/zinc/38/51/88/183385188.db2.gz ZYOLARKXULBKBZ-MTCNYLKESA-N 0 0 318.355 5.383 50 30 DKEARN CO/N=C(\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCC1 ZINC000043761165 183384880 /nfs/dbraw/zinc/38/48/80/183384880.db2.gz ODXKQJJZNHOMST-FXBPSFAMSA-N 0 0 317.473 5.138 50 30 DKEARN Cc1ccc(C(C)N=Nc2nc(-c3cccs3)cs2)cc1 ZINC000043761246 563848051 /nfs/dbraw/zinc/84/80/51/563848051.db2.gz RZMXMOCECQBJBV-LDADJPATSA-N 0 0 313.451 5.016 50 30 DKEARN CCCC(N=Nc1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000043761283 256534715 /nfs/dbraw/zinc/53/47/15/256534715.db2.gz IDRQMQVVWVAKMJ-HEHNFIMWSA-N 0 0 321.449 5.426 50 30 DKEARN C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1 ZINC000044085310 183394305 /nfs/dbraw/zinc/39/43/05/183394305.db2.gz LPBNJZMESLKESS-UHFFFAOYSA-N 0 0 306.434 5.126 50 30 DKEARN C=CCSc1ncc(-c2ccc(C)cc2)n1Cc1ccccc1 ZINC000044085429 183394210 /nfs/dbraw/zinc/39/42/10/183394210.db2.gz PMJJZRSYTIQHRP-UHFFFAOYSA-N 0 0 320.461 5.185 50 30 DKEARN C=CCSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1 ZINC000044085484 183394067 /nfs/dbraw/zinc/39/40/67/183394067.db2.gz CBCYNHFFFZPUBM-UHFFFAOYSA-N 0 0 306.434 5.126 50 30 DKEARN C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 ZINC000044085496 183394268 /nfs/dbraw/zinc/39/42/68/183394268.db2.gz MQPGXEFKJYDGTI-UHFFFAOYSA-N 0 0 320.461 5.434 50 30 DKEARN C=CCn1c(-c2ccc(C)cc2)cnc1SCc1ccccc1 ZINC000044085733 183394285 /nfs/dbraw/zinc/39/42/85/183394285.db2.gz RIHUHKOXFSPWJT-UHFFFAOYSA-N 0 0 320.461 5.337 50 30 DKEARN C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(F)cc1 ZINC000044087061 183394392 /nfs/dbraw/zinc/39/43/92/183394392.db2.gz KKFOUPRWNYZOOD-UHFFFAOYSA-N 0 0 324.424 5.265 50 30 DKEARN COc1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)cc1 ZINC000044125680 183395447 /nfs/dbraw/zinc/39/54/47/183395447.db2.gz NTZXSDKUZYJAGQ-FYJGNVAPSA-N 0 0 301.345 5.345 50 30 DKEARN CC(C)c1cccc(/N=C/c2cc(Br)ccc2O)c1 ZINC000044835810 563462323 /nfs/dbraw/zinc/46/23/23/563462323.db2.gz MNIBHLMEBBYHLH-VCHYOVAHSA-N 0 0 318.214 5.029 50 30 DKEARN CC(C)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000044835813 563462212 /nfs/dbraw/zinc/46/22/12/563462212.db2.gz KNEVYTMMXWIMGD-VCHYOVAHSA-N 0 0 318.214 5.029 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2ccc(C)c(C)c2)cc1 ZINC000044842888 563684629 /nfs/dbraw/zinc/68/46/29/563684629.db2.gz ASVFIGLGVCKWPJ-OUKQBFOZSA-N 0 0 323.436 5.291 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2cc(C)cc(C)c2)cc1 ZINC000044842893 563685232 /nfs/dbraw/zinc/68/52/32/563685232.db2.gz RXSZEPHRMJCYJN-ZHACJKMWSA-N 0 0 323.436 5.291 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2ccccc2CC)cc1 ZINC000044842897 563684609 /nfs/dbraw/zinc/68/46/09/563684609.db2.gz JYGOKZWEBMJTHX-CCEZHUSRSA-N 0 0 323.436 5.236 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2cccc(CC)c2)cc1 ZINC000044842902 563684660 /nfs/dbraw/zinc/68/46/60/563684660.db2.gz PSBBXMILWWZFIZ-BUHFOSPRSA-N 0 0 323.436 5.236 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2ccc(CC)cc2)cc1 ZINC000044842906 563684656 /nfs/dbraw/zinc/68/46/56/563684656.db2.gz FRIGDLWYZJYTMB-CCEZHUSRSA-N 0 0 323.436 5.236 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2cccc(C)c2C)cc1 ZINC000044842926 563685159 /nfs/dbraw/zinc/68/51/59/563685159.db2.gz ZXCUFGGXTOKPIW-BUHFOSPRSA-N 0 0 323.436 5.291 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2ccc(C)cc2C)cc1 ZINC000044842931 563684801 /nfs/dbraw/zinc/68/48/01/563684801.db2.gz CRKLRPLHUQGQIF-OUKQBFOZSA-N 0 0 323.436 5.291 50 30 DKEARN CCCCOc1ccc(C(=O)C=CNc2cc(C)ccc2C)cc1 ZINC000044842936 563684605 /nfs/dbraw/zinc/68/46/05/563684605.db2.gz VSDADKFRVLRBTE-OUKQBFOZSA-N 0 0 323.436 5.291 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1 ZINC000044843858 563685559 /nfs/dbraw/zinc/68/55/59/563685559.db2.gz NLMSQVRUDBARRP-BUHFOSPRSA-N 0 0 307.437 5.455 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)cc2Cl)cc1C ZINC000044844077 563685610 /nfs/dbraw/zinc/68/56/10/563685610.db2.gz RGDOMSBXZFTVSA-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)ccc2Cl)cc1C ZINC000044844082 563685463 /nfs/dbraw/zinc/68/54/63/563685463.db2.gz XZWJKJMYXSXTSL-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)c(Cl)c2)cc1C ZINC000044844087 563685701 /nfs/dbraw/zinc/68/57/01/563685701.db2.gz QKVHNZLXLPDTES-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)cc(Cl)c2)cc1C ZINC000044844092 563685422 /nfs/dbraw/zinc/68/54/22/563685422.db2.gz HKXIVSXAKYEGNO-AATRIKPKSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccccc2C(F)(F)F)cc1C ZINC000044844146 563685516 /nfs/dbraw/zinc/68/55/16/563685516.db2.gz NIQCPEWTXPSMOJ-MDZDMXLPSA-N 0 0 319.326 5.131 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cccc(C(F)(F)F)c2)cc1C ZINC000044844150 563685428 /nfs/dbraw/zinc/68/54/28/563685428.db2.gz QKYLZPWKHGEQAZ-CMDGGOBGSA-N 0 0 319.326 5.131 50 30 DKEARN Cc1ccc(C(=O)C=CNc2ccc(C(F)(F)F)cc2)cc1C ZINC000044844155 563685613 /nfs/dbraw/zinc/68/56/13/563685613.db2.gz LKPILFUJSCUPNT-MDZDMXLPSA-N 0 0 319.326 5.131 50 30 DKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(Cl)cc2Cl)c1 ZINC000044844513 563685791 /nfs/dbraw/zinc/68/57/91/563685791.db2.gz FMDAPPMLQIPWQU-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C)c(C(=O)C=CNc2cc(Cl)ccc2Cl)c1 ZINC000044844518 563685637 /nfs/dbraw/zinc/68/56/37/563685637.db2.gz KKOZROXXJILOBA-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(Cl)c(Cl)c2)c1 ZINC000044844523 563685553 /nfs/dbraw/zinc/68/55/53/563685553.db2.gz QTRPBAHIKGWVRF-BQYQJAHWSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C)c(C(=O)C=CNc2cc(Cl)cc(Cl)c2)c1 ZINC000044844528 563685414 /nfs/dbraw/zinc/68/54/14/563685414.db2.gz ZVJRHTJZRZSJDA-AATRIKPKSA-N 0 0 320.219 5.419 50 30 DKEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C(F)(F)F)cc2)c1 ZINC000044844563 563685398 /nfs/dbraw/zinc/68/53/98/563685398.db2.gz SYXQHQDXFUFLTH-MDZDMXLPSA-N 0 0 319.326 5.131 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000044928765 563464420 /nfs/dbraw/zinc/46/44/20/563464420.db2.gz MJCCTQICLSTMGX-FYJGNVAPSA-N 0 0 323.779 5.589 50 30 DKEARN c1ccc2c(c1)NC(=NC1CCCCC1)C1(CCCCCC1)N2 ZINC000046153030 183555133 /nfs/dbraw/zinc/55/51/33/183555133.db2.gz QSFYRPCPOHLAJI-UHFFFAOYSA-N 0 0 311.473 5.348 50 30 biogenic DKEARN O=C(/C=C/c1csc(-c2ccco2)n1)c1ccc(Cl)s1 ZINC000049064753 568415672 /nfs/dbraw/zinc/41/56/72/568415672.db2.gz FZOUENZZPPFXLA-ONEGZZNKSA-N 0 0 321.810 5.014 50 30 DKEARN CCCCCCCCCCCCOC(=O)c1ccc(O)cc1 ZINC000049877946 520011620 /nfs/dbraw/zinc/01/16/20/520011620.db2.gz BAYSQTBAJQRACX-UHFFFAOYSA-N 0 0 306.446 5.470 50 30 DKEARN CCCCCCCCCCCSc1nc2ccccc2[nH]1 ZINC000050704882 563591287 /nfs/dbraw/zinc/59/12/87/563591287.db2.gz LTEDZKNHLNVQEA-UHFFFAOYSA-N 0 0 304.503 6.186 50 30 DKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@@H](C)O ZINC000050860277 563610621 /nfs/dbraw/zinc/61/06/21/563610621.db2.gz LZZWHKYOQMQTRQ-QGZVFWFLSA-N 0 0 316.489 5.620 50 30 DKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@H](C)O ZINC000050860278 563610509 /nfs/dbraw/zinc/61/05/09/563610509.db2.gz LZZWHKYOQMQTRQ-KRWDZBQOSA-N 0 0 316.489 5.620 50 30 DKEARN CCCCCCCCCCCc1nc2ccccc2n1CCC ZINC000050860493 257233623 /nfs/dbraw/zinc/23/36/23/257233623.db2.gz NNBOBVAYHKWESM-UHFFFAOYSA-N 0 0 314.517 6.520 50 30 DKEARN CCCCCCCCCCCn1c2ccccc2nc1CCC ZINC000050861285 563610481 /nfs/dbraw/zinc/61/04/81/563610481.db2.gz DUOPXHNLUJIGOR-UHFFFAOYSA-N 0 0 314.517 6.520 50 30 DKEARN CCCCCCCCCCn1c2ccccc2nc1CCC ZINC000050861287 563611013 /nfs/dbraw/zinc/61/10/13/563611013.db2.gz FXUVSBROGAYWIU-UHFFFAOYSA-N 0 0 300.490 6.130 50 30 DKEARN CCCCCCCCCCn1c2ccccc2nc1C(C)C ZINC000050861296 563610555 /nfs/dbraw/zinc/61/05/55/563610555.db2.gz WXBPTIFYDDUHPD-UHFFFAOYSA-N 0 0 300.490 6.300 50 30 DKEARN CCCCCCCCCCn1c2ccccc2nc1[C@@H](C)O ZINC000050861306 563610616 /nfs/dbraw/zinc/61/06/16/563610616.db2.gz HTPXEOWDUXXVIS-MRXNPFEDSA-N 0 0 302.462 5.230 50 30 DKEARN CCCCCCCCCCn1c2ccccc2nc1[C@H](C)O ZINC000050861308 331753692 /nfs/dbraw/zinc/75/36/92/331753692.db2.gz HTPXEOWDUXXVIS-INIZCTEOSA-N 0 0 302.462 5.230 50 30 DKEARN CCCCCCCCn1c2ccccc2nc1-c1ccccc1 ZINC000050861316 563611039 /nfs/dbraw/zinc/61/10/39/563611039.db2.gz YVXJKCHCWBDFEQ-UHFFFAOYSA-N 0 0 306.453 6.064 50 30 DKEARN CCCCCCCCn1c2ccccc2nc1Cc1ccccc1 ZINC000050861321 563610721 /nfs/dbraw/zinc/61/07/21/563610721.db2.gz SJFKULMHEYQWIQ-UHFFFAOYSA-N 0 0 320.480 5.988 50 30 DKEARN CCCCCCCn1c2ccccc2nc1Cc1ccccc1 ZINC000050861323 563610611 /nfs/dbraw/zinc/61/06/11/563610611.db2.gz MEKYFVSVPJZVTH-UHFFFAOYSA-N 0 0 306.453 5.598 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000051318624 521274316 /nfs/dbraw/zinc/27/43/16/521274316.db2.gz HFAKDOOZJAPJQA-FOCLMDBBSA-N 0 0 321.464 5.961 50 30 DKEARN CCOc1ccccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318634 521513898 /nfs/dbraw/zinc/51/38/98/521513898.db2.gz RLJFKMLKYDDKSH-BUHFOSPRSA-N 0 0 309.409 5.017 50 30 DKEARN CCOc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000051318636 521031750 /nfs/dbraw/zinc/03/17/50/521031750.db2.gz RSKVEVUIQOXNNC-BUHFOSPRSA-N 0 0 309.409 5.017 50 30 DKEARN CC(C)c1ccc(C(=O)C=CNc2ccc(F)c(Cl)c2)cc1 ZINC000051318687 183822978 /nfs/dbraw/zinc/82/29/78/183822978.db2.gz ZSLRNVQGWZBNNS-MDZDMXLPSA-N 0 0 317.791 5.411 50 30 DKEARN Cc1c(Cl)cccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318711 525758769 /nfs/dbraw/zinc/75/87/69/525758769.db2.gz IKUCQOJROVEWBH-VAWYXSNFSA-N 0 0 313.828 5.580 50 30 DKEARN Cc1cc(Cl)ccc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318713 524889967 /nfs/dbraw/zinc/88/99/67/524889967.db2.gz IVILONZMDMRLNC-ZHACJKMWSA-N 0 0 313.828 5.580 50 30 DKEARN Cc1ccc(Cl)cc1NC=CC(=O)c1ccc(C(C)C)cc1 ZINC000051318715 524729571 /nfs/dbraw/zinc/72/95/71/524729571.db2.gz OMIGWEJMKATLQI-ZHACJKMWSA-N 0 0 313.828 5.580 50 30 DKEARN Cc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1Cl ZINC000051318723 524914738 /nfs/dbraw/zinc/91/47/38/524914738.db2.gz SXHNNUNZKFBREE-ZHACJKMWSA-N 0 0 313.828 5.580 50 30 DKEARN CSc1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000051318742 526020158 /nfs/dbraw/zinc/02/01/58/526020158.db2.gz XOGXHMDLMSLALZ-OUKQBFOZSA-N 0 0 311.450 5.340 50 30 DKEARN Cc1cc(NC=CC(=O)c2ccc(C(C)C)cc2)ccc1Cl ZINC000051318744 525043362 /nfs/dbraw/zinc/04/33/62/525043362.db2.gz JFFMXMGGYBJSSZ-ZHACJKMWSA-N 0 0 313.828 5.580 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(OCC)cc2)cc1 ZINC000051318770 521273367 /nfs/dbraw/zinc/27/33/67/521273367.db2.gz GNGKAUNHDODKCC-FOCLMDBBSA-N 0 0 323.436 5.236 50 30 DKEARN CC1=C(C)SC(=C2CCC/C(=C\c3ccccc3)C2=O)S1 ZINC000051329673 568415027 /nfs/dbraw/zinc/41/50/27/568415027.db2.gz AKGFWOKGRJLUCV-RVDMUPIBSA-N 0 0 314.475 5.766 50 30 DKEARN CSC(SC)=C1CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000051329704 183823402 /nfs/dbraw/zinc/82/34/02/183823402.db2.gz LVFHHXRUDINJFG-ZRDIBKRKSA-N 0 0 324.898 5.414 50 30 DKEARN CSC(SC)=C1CC/C(=C/c2ccc(Cl)cc2)C1=O ZINC000051329708 568414990 /nfs/dbraw/zinc/41/49/90/568414990.db2.gz LIJWOQDHJSKXNM-LUAWRHEFSA-N 0 0 310.871 5.024 50 30 DKEARN CC1=C(C)SC(=C(C(=O)c2ccccc2)c2ccccc2)S1 ZINC000051329862 563676625 /nfs/dbraw/zinc/67/66/25/563676625.db2.gz DBKKARZVXBYXIF-UHFFFAOYSA-N 0 0 324.470 5.970 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccc(-c2ccccc2)cc1 ZINC000051330152 183823822 /nfs/dbraw/zinc/82/38/22/183823822.db2.gz ROQZEYAVWDLISJ-PBOVTGGVSA-N 0 0 316.444 5.762 50 30 DKEARN CCCCCCCC/C=C/CCCCCCCCCCCCC ZINC000051943878 183843598 /nfs/dbraw/zinc/84/35/98/183843598.db2.gz IGOWHGRNPLFNDJ-HTXNQAPBSA-N 0 0 322.621 8.994 50 30 in-vitro DKEARN O=C(/C=C/c1ccccc1)c1ccccc1OCc1ccccc1 ZINC000053045239 563469711 /nfs/dbraw/zinc/46/97/11/563469711.db2.gz MEOINBGIBHDCGD-FOCLMDBBSA-N 0 0 314.384 5.162 50 30 DKEARN CCCCCCCCCCCCCCCCCCOCCO ZINC000056898840 563476940 /nfs/dbraw/zinc/47/69/40/563476940.db2.gz ICIDSZQHPUZUHC-UHFFFAOYSA-N 0 0 314.554 6.257 50 30 in-man DKEARN Cc1nc(SCc2ccc(-c3ccccc3C#N)cc2)oc1C ZINC000057994866 184065590 /nfs/dbraw/zinc/06/55/90/184065590.db2.gz SWVIMDYXVHAPLG-UHFFFAOYSA-N 0 0 320.417 5.122 50 30 DKEARN N#Cc1ccc(CSC(c2ccccc2)c2ccccc2)cc1 ZINC000058006646 184066192 /nfs/dbraw/zinc/06/61/92/184066192.db2.gz KGBKCHROVBEQOL-UHFFFAOYSA-N 0 0 315.441 5.581 50 30 DKEARN N#Cc1ccc(OCCSCc2cccc3ccccc32)cc1 ZINC000058027364 184070023 /nfs/dbraw/zinc/07/00/23/184070023.db2.gz BWPBSNWLGVWNEC-UHFFFAOYSA-N 0 0 319.429 5.024 50 30 DKEARN N#Cc1ccc(CSCc2ccccc2C(F)(F)F)cc1 ZINC000058685661 184126003 /nfs/dbraw/zinc/12/60/03/184126003.db2.gz RAWWONBTQLOSBH-UHFFFAOYSA-N 0 0 307.340 5.010 50 30 DKEARN CCCCCCCCN(CCCCCCCC)c1ccccc1 ZINC000059069625 331802261 /nfs/dbraw/zinc/80/22/61/331802261.db2.gz PTRSTXBRQVXIEW-UHFFFAOYSA-N 0 0 317.561 7.214 50 30 DKEARN CCCCCCCSc1nc2cc(OCC)ccc2n1C ZINC000059192682 184135750 /nfs/dbraw/zinc/13/57/50/184135750.db2.gz OZCTUEIOJCQXSK-UHFFFAOYSA-N 0 0 306.475 5.035 50 30 DKEARN C=CC(=O)OCCCCCCCCCCCCCCCCCC ZINC000059206515 184135677 /nfs/dbraw/zinc/13/56/77/184135677.db2.gz FSAJWMJJORKPKS-UHFFFAOYSA-N 0 0 324.549 6.977 50 30 DKEARN CCCCCCCCCCCCCCCCc1ccccc1 ZINC000059444908 563479305 /nfs/dbraw/zinc/47/93/05/563479305.db2.gz DEQLTFPCJRGSHW-UHFFFAOYSA-N 0 0 302.546 7.710 50 30 DKEARN Cc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1C ZINC000059513762 184139195 /nfs/dbraw/zinc/13/91/95/184139195.db2.gz FFWYRUBVIVJDBR-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN O=C(c1ccccc1)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000059518432 184139472 /nfs/dbraw/zinc/13/94/72/184139472.db2.gz NJSCDNPKCCBASJ-OEAKJJBVSA-N 0 0 324.383 5.150 50 30 DKEARN Cc1ccc(/C=N/c2ccccc2/N=C/c2ccc(C)cc2)cc1 ZINC000059519237 184139421 /nfs/dbraw/zinc/13/94/21/184139421.db2.gz KCXUUUSKZSOZKI-DFEHQXHXSA-N 0 0 312.416 5.805 50 30 DKEARN C(=N/c1ccc(Oc2ccccc2)cc1)\c1c[nH]c2ccccc12 ZINC000059519276 184139466 /nfs/dbraw/zinc/13/94/66/184139466.db2.gz ORCSFABCKHZYFR-HYARGMPZSA-N 0 0 312.372 5.711 50 30 DKEARN C=CCCCCCCCCCOC(=O)C(C)(C)Br ZINC000059571813 184139463 /nfs/dbraw/zinc/13/94/63/184139463.db2.gz RHLOSBPISIVGMQ-UHFFFAOYSA-N 0 0 319.283 5.010 50 30 DKEARN C=CCCCCCCCCCCCCCCCCCCCC ZINC000059674948 184140189 /nfs/dbraw/zinc/14/01/89/184140189.db2.gz SPURMHFLEKVAAS-UHFFFAOYSA-N 0 0 308.594 8.604 50 30 biogenic,in-vitro DKEARN CCCCCC/C=C\CCCCCCCCCCOC(C)=O ZINC000059696286 184140011 /nfs/dbraw/zinc/14/00/11/184140011.db2.gz QSZKEDWVAOAFQY-HJWRWDBZSA-N 0 0 310.522 6.587 50 30 in-vitro DKEARN CCCCCCCC/C=C\CCCCCCCCOC(C)=O ZINC000059725366 184140195 /nfs/dbraw/zinc/14/01/95/184140195.db2.gz GYGAZRPDUOHMAF-KHPPLWFESA-N 0 0 310.522 6.587 50 30 DKEARN CCCCCCCCCCCCCCCCCCOC(C)=O ZINC000059725381 184139973 /nfs/dbraw/zinc/13/99/73/184139973.db2.gz OIZXRZCQJDXPFO-UHFFFAOYSA-N 0 0 312.538 6.811 50 30 DKEARN C=COC(=O)CCCCCCCCCCCCCCCCC ZINC000059766779 184141002 /nfs/dbraw/zinc/14/10/02/184141002.db2.gz AFSIMBWBBOJPJG-UHFFFAOYSA-N 0 0 310.522 6.935 50 30 DKEARN CCCCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000059796857 184141203 /nfs/dbraw/zinc/14/12/03/184141203.db2.gz GLGZJMAYDWXROS-UHFFFAOYSA-N 0 0 319.492 6.908 50 30 DKEARN CCCCCCCC/C=C/CCCCCCCC(=O)OCC ZINC000059868199 574415335 /nfs/dbraw/zinc/41/53/35/574415335.db2.gz LVGKNOAMLMIIKO-VAWYXSNFSA-N 0 0 310.522 6.587 50 30 endogenous,in-man DKEARN CCCCCCCCCCCCCCCCCc1ncc[nH]1 ZINC000060146044 563479688 /nfs/dbraw/zinc/47/96/88/563479688.db2.gz YTWBFUCJVWKCCK-UHFFFAOYSA-N 0 0 306.538 6.824 50 30 DKEARN CCCCCCCCCCCCCCCCCCCCS ZINC000060274166 184145672 /nfs/dbraw/zinc/14/56/72/184145672.db2.gz YYHYWOPDNMFEAV-UHFFFAOYSA-N 0 0 314.623 7.958 50 30 DKEARN CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC ZINC000060292035 184145763 /nfs/dbraw/zinc/14/57/63/184145763.db2.gz CAMHHLOGFDZBBG-ROUUACIJSA-N 0 0 312.494 5.408 50 30 DKEARN CCCCCC/C=C\CCCCCCCCOS(C)(=O)=O ZINC000060292309 184145523 /nfs/dbraw/zinc/14/55/23/184145523.db2.gz SNUPNOSJSJKCJM-HJWRWDBZSA-N 0 0 318.523 5.220 50 30 DKEARN O=C1c2ccccc2CC/C1=C\c1nc(-c2ccccc2)cs1 ZINC000060370819 184146998 /nfs/dbraw/zinc/14/69/98/184146998.db2.gz RFTFFIMSGABYCC-FOWTUZBSSA-N 0 0 317.413 5.023 50 30 DKEARN CCCCCCCCCCCCCCCCCCCCCC=O ZINC000062240023 184224729 /nfs/dbraw/zinc/22/47/29/184224729.db2.gz ULCXRAFXRZTNRO-UHFFFAOYSA-N 0 0 324.593 8.007 50 30 in-vitro DKEARN Cc1ccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc2c1 ZINC000064220141 184293320 /nfs/dbraw/zinc/29/33/20/184293320.db2.gz YYRXIGHIQWGQPD-MDZDMXLPSA-N 0 0 307.780 5.093 50 30 DKEARN Cc1ccc2ncc(C#N)c(Nc3ccc(C(C)C)cc3)c2c1 ZINC000064438631 184297011 /nfs/dbraw/zinc/29/70/11/184297011.db2.gz NRUVZQCOXLAPNV-UHFFFAOYSA-N 0 0 301.393 5.282 50 30 DKEARN CC(C)c1ccc(Nc2c(C#N)cnc3ccc(F)cc32)cc1 ZINC000064438658 184296967 /nfs/dbraw/zinc/29/69/67/184296967.db2.gz CIQCXTDKLFDCCN-UHFFFAOYSA-N 0 0 305.356 5.113 50 30 DKEARN Cc1ccc(Nc2c(C#N)cnc3ccc(Cl)cc32)cc1C ZINC000064438668 184297076 /nfs/dbraw/zinc/29/70/76/184297076.db2.gz OCEXICSGUGPPGH-UHFFFAOYSA-N 0 0 307.784 5.120 50 30 DKEARN Cc1cc(C)cc(Nc2c(C#N)cnc3ccc(Cl)cc32)c1 ZINC000064438669 184296919 /nfs/dbraw/zinc/29/69/19/184296919.db2.gz RJPNZFYEBVKANT-UHFFFAOYSA-N 0 0 307.784 5.120 50 30 DKEARN CCc1cccc(Nc2c(C#N)cnc3ccc(Cl)cc32)c1 ZINC000064438679 184297149 /nfs/dbraw/zinc/29/71/49/184297149.db2.gz LEHCZNLIEQFQCO-UHFFFAOYSA-N 0 0 307.784 5.066 50 30 DKEARN CCc1ccc(Nc2c(C#N)cnc3ccc(Cl)cc32)cc1 ZINC000064438680 184296917 /nfs/dbraw/zinc/29/69/17/184296917.db2.gz XBXRACHRYHUTKU-UHFFFAOYSA-N 0 0 307.784 5.066 50 30 DKEARN CC(C)c1ccc(Nc2c(C#N)cnc3ccc(Cl)cc32)cc1 ZINC000064438682 184296940 /nfs/dbraw/zinc/29/69/40/184296940.db2.gz KEBAUOKPXLJLCO-UHFFFAOYSA-N 0 0 321.811 5.627 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3ccc(C)c(C)c3)c2c1 ZINC000064438736 184297191 /nfs/dbraw/zinc/29/71/91/184297191.db2.gz FVQQQUFHIZYJLM-UHFFFAOYSA-N 0 0 301.393 5.029 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3cccc(Cl)c3)c2c1 ZINC000064438738 184297007 /nfs/dbraw/zinc/29/70/07/184297007.db2.gz ODIMLLRYDUWHDT-UHFFFAOYSA-N 0 0 307.784 5.066 50 30 DKEARN CCc1ccc2ncc(C#N)c(Nc3ccc(C(C)C)cc3)c2c1 ZINC000064472407 184298202 /nfs/dbraw/zinc/29/82/02/184298202.db2.gz HTMXEBNTSHHBFF-UHFFFAOYSA-N 0 0 315.420 5.536 50 30 DKEARN CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC ZINC000064858495 184304648 /nfs/dbraw/zinc/30/46/48/184304648.db2.gz AESHPAQQBZWZMS-NWFXIAEYSA-N 0 0 320.517 6.529 50 30 in-vitro DKEARN CCCCCC/C=C\CCCCCCCCCCCCCCC ZINC000064858499 184305002 /nfs/dbraw/zinc/30/50/02/184305002.db2.gz IRYCVIRCWSSJOW-SQFISAMPSA-N 0 0 322.621 8.994 50 30 in-vitro DKEARN CCCCCCCCCCCCCCCCCC(=O)OCC ZINC000064858945 574415377 /nfs/dbraw/zinc/41/53/77/574415377.db2.gz MVLVMROFTAUDAG-UHFFFAOYSA-N 0 0 312.538 6.811 50 30 endogenous,in-man DKEARN CCCCCCCCCCCCCCNC(=O)C1CCCCC1 ZINC000064858959 563894656 /nfs/dbraw/zinc/89/46/56/563894656.db2.gz MIHNEWQWEUOBSN-UHFFFAOYSA-N 0 0 323.565 6.384 50 30 in-vitro DKEARN CC(=O)C=C(C)Nc1cc2cc(-c3ccccc3)[nH]c2c(C)c1 ZINC000066087565 184388270 /nfs/dbraw/zinc/38/82/70/184388270.db2.gz BECJLSVYGPYISG-GXDHUFHOSA-N 0 0 304.393 5.048 50 30 DKEARN CC(=O)C=C(C)Nc1cc2cc(-c3ccccc3)n(C)c2c(C)c1 ZINC000066087566 184388355 /nfs/dbraw/zinc/38/83/55/184388355.db2.gz MFUFZZOMMLRBJT-RVDMUPIBSA-N 0 0 318.420 5.058 50 30 DKEARN CCCCCCCCCCOc1ccc2oc(=O)cc(C)c2c1 ZINC000070672403 520024064 /nfs/dbraw/zinc/02/40/64/520024064.db2.gz OZUWUAXLTAUBGP-UHFFFAOYSA-N 0 0 316.441 5.621 50 30 biogenic DKEARN C(C#CC12CC3CC(CC(C3)C1)C2)#CC12CC3CC(CC(C3)C1)C2 ZINC000071782778 563813753 /nfs/dbraw/zinc/81/37/53/563813753.db2.gz FVJFTBQVSMAHAF-UHFFFAOYSA-N 0 0 318.504 5.426 50 30 DKEARN C#CC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1 ZINC000071782897 563465469 /nfs/dbraw/zinc/46/54/69/563465469.db2.gz QYJUYDCAMXXRFR-UHFFFAOYSA-N 0 0 310.440 5.579 50 30 DKEARN C#CC[C@]1(Cc2ccccc2)[C@]2(C)[C@@H]3CC[C@@H]3[C@]12c1ccccc1 ZINC000071785940 518339631 /nfs/dbraw/zinc/33/96/31/518339631.db2.gz WFHGBYATWQTJSQ-DFWAIWNTSA-N 0 0 312.456 5.237 50 30 DKEARN C=CCC[C@@H]1[C@H](C)C(=O)C[C@H]2CC[C@H](C)[C@@H](CCC(=C)C)[C@@]21C ZINC000071786280 262518377 /nfs/dbraw/zinc/51/83/77/262518377.db2.gz XKIBPLZLUDKUPC-RUTNFUQLSA-N 0 0 316.529 6.203 50 30 DKEARN C=CCC[C@@H]1CC(=O)C[C@H]2CC[C@H](C)[C@@H](CCC(=C)C)[C@]12C ZINC000071786285 563848668 /nfs/dbraw/zinc/84/86/68/563848668.db2.gz AUNZGUGHVSUOAK-QOLKULSZSA-N 0 0 302.502 5.957 50 30 DKEARN C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@]3(C)CC(=C)C[C@H]3[C@]21C ZINC000071786417 563848595 /nfs/dbraw/zinc/84/85/95/563848595.db2.gz SCIHIKWLECBJIL-WEOSFHGISA-N 0 0 314.513 5.957 50 30 DKEARN C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@]3(C)CC(=C)C[C@H]3[C@]21C ZINC000071786418 563848696 /nfs/dbraw/zinc/84/86/96/563848696.db2.gz SCIHIKWLECBJIL-YWSMEWDHSA-N 0 0 314.513 5.957 50 30 DKEARN CC(=O)/C=C/CCC[C@@]1(C)CC[C@@H]2C(C)(C)C[C@@]3(C)CC=C[C@@]231 ZINC000071786441 563848519 /nfs/dbraw/zinc/84/85/19/563848519.db2.gz CHWQREYWFHUIEC-CCQQQDBWSA-N 0 0 314.513 6.101 50 30 DKEARN C=CCCCCCCCCC[C@]1(C)OC(=O)O[C@@]1(C)CC=C ZINC000071786819 262518411 /nfs/dbraw/zinc/51/84/11/262518411.db2.gz VOPBLDFWQRREKD-OALUTQOASA-N 0 0 308.462 5.944 50 30 DKEARN C=CCCCCCCCCC[C@@]1(C)OC(=O)O[C@@]1(C)CC=C ZINC000071786820 563848682 /nfs/dbraw/zinc/84/86/82/563848682.db2.gz VOPBLDFWQRREKD-RBUKOAKNSA-N 0 0 308.462 5.944 50 30 DKEARN Cc1ccc2c(c1)nc(-c1ccc(C#N)cc1)cc2-c1ccccc1 ZINC000075106813 563859611 /nfs/dbraw/zinc/85/96/11/563859611.db2.gz VGKAIMRXADZCCG-UHFFFAOYSA-N 0 0 320.395 5.749 50 30 DKEARN CCCCCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000075245303 563861871 /nfs/dbraw/zinc/86/18/71/563861871.db2.gz LQWBZZYRHNXDGZ-MNDPQUGUSA-N 0 0 320.432 5.468 50 30 DKEARN O=C1c2ccccc2S/C1=C/c1cccc(Cl)c1Cl ZINC000075261189 563862233 /nfs/dbraw/zinc/86/22/33/563862233.db2.gz CKXRGPOYJQVNTE-MDWZMJQESA-N 0 0 307.201 5.323 50 30 DKEARN O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C/c1cccs1 ZINC000075270090 563862198 /nfs/dbraw/zinc/86/21/98/563862198.db2.gz YDLJESKYHHYKLB-ADBGAXBCSA-N 0 0 314.837 5.622 50 30 DKEARN FC(F)(F)c1ccc(C#Cc2cc3ccccc3s2)cc1 ZINC000075273633 563862206 /nfs/dbraw/zinc/86/22/06/563862206.db2.gz LQZIWYQLIHEOGN-UHFFFAOYSA-N 0 0 302.320 5.320 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1cccc(Cl)c1 ZINC000075284308 563862640 /nfs/dbraw/zinc/86/26/40/563862640.db2.gz FFAVSRTVVZFMFU-JMQWPVDRSA-N 0 0 303.188 5.289 50 30 DKEARN CCCCCCCCCCCCCCCC(=O)OCCCC ZINC000078073414 191814875 /nfs/dbraw/zinc/81/48/75/191814875.db2.gz GLYJVQDYLFAUFC-UHFFFAOYSA-N 0 0 312.538 6.811 50 30 in-vitro DKEARN CCCCCCCCCCCCCCCCC1CCCCC1 ZINC000078366700 256547334 /nfs/dbraw/zinc/54/73/34/256547334.db2.gz NRHBFNBZAZZTAU-UHFFFAOYSA-N 0 0 308.594 8.438 50 30 DKEARN CCCCCCCOc1ccc(OCCCCCCC)cc1 ZINC000078693853 191911483 /nfs/dbraw/zinc/91/14/83/191911483.db2.gz JOCJNJPMMBGQCC-UHFFFAOYSA-N 0 0 306.490 6.385 50 30 DKEARN CCCCCCCCCCCCCCCCCCOCCC#N ZINC000078921848 185129198 /nfs/dbraw/zinc/12/91/98/185129198.db2.gz MKNBEAIORABCMG-UHFFFAOYSA-N 0 0 323.565 7.178 50 30 DKEARN CCCCCCCCCCCCCCC(=O)c1ccccc1 ZINC000080480452 519988441 /nfs/dbraw/zinc/98/84/41/519988441.db2.gz SDNCECLJQYEDRK-UHFFFAOYSA-N 0 0 302.502 6.961 50 30 DKEARN CCCCCCCCCCCCOc1ccccc1NC(C)=O ZINC000080906780 520014028 /nfs/dbraw/zinc/01/40/28/520014028.db2.gz GYWGKBMXOOAFBK-UHFFFAOYSA-N 0 0 319.489 5.945 50 30 DKEARN CCCCCCCCCCCC(=O)N(CCCC)CCCC ZINC000081139339 192229619 /nfs/dbraw/zinc/22/96/19/192229619.db2.gz MFARGUPPFBTESX-UHFFFAOYSA-N 0 0 311.554 6.336 50 30 DKEARN CCCCCCCCCCCCCCCCCC1CCCCC1 ZINC000082058528 519992169 /nfs/dbraw/zinc/99/21/69/519992169.db2.gz VLHZQNGNJQYAIZ-UHFFFAOYSA-N 0 0 322.621 8.828 50 30 DKEARN Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2Cl)cc1 ZINC000082095920 262544664 /nfs/dbraw/zinc/54/46/64/262544664.db2.gz QZNSNCKQCZYKBW-KRWDZBQOSA-N 0 0 314.816 5.031 50 30 DKEARN Cc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2Cl)cc1 ZINC000082095921 563518721 /nfs/dbraw/zinc/51/87/21/563518721.db2.gz QZNSNCKQCZYKBW-QGZVFWFLSA-N 0 0 314.816 5.031 50 30 DKEARN CCCCCCCCCCCCNC(=O)Nc1ccccc1 ZINC000082217905 520008399 /nfs/dbraw/zinc/00/83/99/520008399.db2.gz MJNSDXVQSIPSQE-UHFFFAOYSA-N 0 0 304.478 5.743 50 30 DKEARN C=CCC(CC=C)C(=O)Nc1ccc(-c2ncc(C(C)C)o2)cc1 ZINC000084630759 563828954 /nfs/dbraw/zinc/82/89/54/563828954.db2.gz XVCJZKPTDJQONQ-UHFFFAOYSA-N 0 0 324.424 5.172 50 30 DKEARN CCCCCCCCCCCCCCCCSCCO ZINC000085428650 563912529 /nfs/dbraw/zinc/91/25/29/563912529.db2.gz PDOIABQTPMOHQQ-UHFFFAOYSA-N 0 0 302.568 6.193 50 30 DKEARN N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000085476863 192512683 /nfs/dbraw/zinc/51/26/83/192512683.db2.gz NDYSHKDYRSHPNA-UHFFFAOYSA-N 0 0 319.791 5.458 50 30 DKEARN N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1Cl ZINC000085476881 192512666 /nfs/dbraw/zinc/51/26/66/192512666.db2.gz OMSIWQJLJUKVBO-UHFFFAOYSA-N 0 0 319.791 5.458 50 30 DKEARN CCCCCCCCCCCCCCCCOCCCO ZINC000085479872 563521138 /nfs/dbraw/zinc/52/11/38/563521138.db2.gz YDCSFYSJEYSCBP-UHFFFAOYSA-N 0 0 300.527 5.867 50 30 DKEARN CCCCCCCC/C=C/CCCCCCCCCC(=O)OC ZINC000085530227 563652319 /nfs/dbraw/zinc/65/23/19/563652319.db2.gz RBKMRGOHCLRTLZ-ZHACJKMWSA-N 0 0 324.549 6.977 50 30 biogenic,in-vitro DKEARN C=CC(=O)NCCCCCCCCCCCCCCCCCC ZINC000085809089 518678610 /nfs/dbraw/zinc/67/86/10/518678610.db2.gz CNWVYEGPPMQTKA-UHFFFAOYSA-N 0 0 323.565 6.550 50 30 DKEARN CCCCCCCCCCCCCCCC[C@H](O)C(=O)OC ZINC000085885564 563889238 /nfs/dbraw/zinc/88/92/38/563889238.db2.gz OUFCLLRNNJZLOX-SFHVURJKSA-N 0 0 314.510 5.392 50 30 DKEARN CCCCCCCCCCCCCCCC[C@@H](O)C(=O)OC ZINC000085885570 192538437 /nfs/dbraw/zinc/53/84/37/192538437.db2.gz OUFCLLRNNJZLOX-GOSISDBHSA-N 0 0 314.510 5.392 50 30 DKEARN CCCCCCCCCCCCCC(=O)CCCC(=O)OC ZINC000086037940 563521993 /nfs/dbraw/zinc/52/19/93/563521993.db2.gz BVRPGVKJUHZXTH-UHFFFAOYSA-N 0 0 312.494 5.600 50 30 DKEARN CCCCCCCCCCCC(=O)CCCCCC(=O)OC ZINC000086037974 563521844 /nfs/dbraw/zinc/52/18/44/563521844.db2.gz QTHPCXRUUSTYCU-UHFFFAOYSA-N 0 0 312.494 5.600 50 30 DKEARN CCCCCCCCC(=O)CCCCCCCCC(=O)OC ZINC000086037983 192545846 /nfs/dbraw/zinc/54/58/46/192545846.db2.gz YZQUPDATKHOMLU-UHFFFAOYSA-N 0 0 312.494 5.600 50 30 DKEARN CCCCCC/C=C/CCCCCCCc1cccc(O)c1O ZINC000086040483 563521763 /nfs/dbraw/zinc/52/17/63/563521763.db2.gz GWOCLAPCXDOJRL-BQYQJAHWSA-N 0 0 318.501 6.508 50 30 DKEARN CCCCCCCCCCCCCCCCCCC(=O)OC ZINC000086046710 563920179 /nfs/dbraw/zinc/92/01/79/563920179.db2.gz BDXAHSJUDUZLDU-UHFFFAOYSA-N 0 0 312.538 6.811 50 30 in-vitro DKEARN Cc1ccc2nc(-c3cccc(C#N)c3)cc(-c3ccccc3)c2c1 ZINC000089657521 192836253 /nfs/dbraw/zinc/83/62/53/192836253.db2.gz INMXATUQBFKAGP-UHFFFAOYSA-N 0 0 320.395 5.749 50 30 DKEARN CC(C)(C)c1ccccc1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000089725118 563911138 /nfs/dbraw/zinc/91/11/38/563911138.db2.gz XINDVWGQADQEIK-UHFFFAOYSA-N 0 0 320.436 5.038 50 30 DKEARN O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000090624132 185307177 /nfs/dbraw/zinc/30/71/77/185307177.db2.gz IWKFCBADEWBWGL-SSZFMOIBSA-N 0 0 314.384 5.162 50 30 DKEARN CC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C#N)c1 ZINC000091301852 193035444 /nfs/dbraw/zinc/03/54/44/193035444.db2.gz OQNXXSOKIYYHPZ-UHFFFAOYSA-N 0 0 307.437 5.364 50 30 DKEARN C/C(=C\[C@H]1C(C)=CCCC1(C)C)C(=O)/C=C/c1cccs1 ZINC000095628206 185382949 /nfs/dbraw/zinc/38/29/49/185382949.db2.gz JBPFDMURTIPODJ-AWCCABGDSA-N 0 0 300.467 5.659 50 30 DKEARN CCCCCCCCCCCCP(=O)(OCC)OCC ZINC000095682169 185383216 /nfs/dbraw/zinc/38/32/16/185383216.db2.gz LRIWHHSVZCKNJL-UHFFFAOYSA-N 0 0 306.427 6.173 50 30 DKEARN CCCCCCCCCCCCCCCCc1ccsc1 ZINC000095686666 257272081 /nfs/dbraw/zinc/27/20/81/257272081.db2.gz FRVZSODZVJPMKO-UHFFFAOYSA-N 0 0 308.575 7.772 50 30 DKEARN CCCCCCCCCCCCCCCCCc1ccccc1 ZINC000095697011 257272217 /nfs/dbraw/zinc/27/22/17/257272217.db2.gz ZMPPFNHWXMJARX-UHFFFAOYSA-N 0 0 316.573 8.101 50 30 DKEARN CCCCCCCCCCCCNC(=S)Nc1ccccc1 ZINC000095698148 257272209 /nfs/dbraw/zinc/27/22/09/257272209.db2.gz UXXVTHRQMWWTIR-UHFFFAOYSA-N 0 0 320.546 5.894 50 30 DKEARN CCCCCCCCNC(=S)NCCCCCCCC ZINC000095698160 185383286 /nfs/dbraw/zinc/38/32/86/185383286.db2.gz RNGRBOULPSEYNL-UHFFFAOYSA-N 0 0 300.556 5.172 50 30 DKEARN CCCCCCC[C@@H]1CC/C(=C\c2ccc(SC)cc2)C1=O ZINC000095707599 257272144 /nfs/dbraw/zinc/27/21/44/257272144.db2.gz XHUOHCWQWJSYPL-PQMNFKMDSA-N 0 0 316.510 6.132 50 30 DKEARN CCCCCCC[C@H]1CC/C(=C\c2ccc(SC)cc2)C1=O ZINC000095707602 257272207 /nfs/dbraw/zinc/27/22/07/257272207.db2.gz XHUOHCWQWJSYPL-XMGGNUPJSA-N 0 0 316.510 6.132 50 30 DKEARN CCCCCCCCCCCC/N=C(\C)c1ccccc1O ZINC000095719293 257272149 /nfs/dbraw/zinc/27/21/49/257272149.db2.gz SXFYMBFEIKOKLL-DYTRJAOYSA-N 0 0 303.490 6.122 50 30 DKEARN CCCCCCCC/C=C/CCCCCCCC1=NCCO1 ZINC000095722237 563671922 /nfs/dbraw/zinc/67/19/22/563671922.db2.gz SOTODSFNXCLCGH-MDZDMXLPSA-N 0 0 307.522 6.453 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1c(C)cccc1C ZINC000095722922 563530688 /nfs/dbraw/zinc/53/06/88/563530688.db2.gz NTZNTYHXCMZABK-UHFFFAOYSA-N 0 0 303.490 6.163 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccc(OC)cc1 ZINC000095722927 256549965 /nfs/dbraw/zinc/54/99/65/256549965.db2.gz BUMXNOQZJIVEME-UHFFFAOYSA-N 0 0 305.462 5.555 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1 ZINC000095722929 563530912 /nfs/dbraw/zinc/53/09/12/563530912.db2.gz FFSPCOXNRDVQRO-UHFFFAOYSA-N 0 0 309.881 6.199 50 30 DKEARN CCCCCCCCCCCCSc1n[n-]c(=S)s1 ZINC000095725657 563836508 /nfs/dbraw/zinc/83/65/08/563836508.db2.gz WSYQMMUOSGMAAH-UHFFFAOYSA-N 0 0 318.577 5.840 50 30 DKEARN CCCCCCCCCCCCOc1ccc(C(C)=O)cc1 ZINC000095730981 185383579 /nfs/dbraw/zinc/38/35/79/185383579.db2.gz KOWOOZSAKAPHCW-UHFFFAOYSA-N 0 0 304.474 6.189 50 30 DKEARN CCCCCCCCCCCCCCCCCCCCCO ZINC000095731181 185383672 /nfs/dbraw/zinc/38/36/72/185383672.db2.gz FIPPFBHCBUDBRR-UHFFFAOYSA-N 0 0 312.582 7.411 50 30 in-vitro DKEARN CCCCCCC[C@@H]1CCC/C1=N\OC(=O)c1cccs1 ZINC000095742952 185383824 /nfs/dbraw/zinc/38/38/24/185383824.db2.gz VYYBCAHILYIJAJ-GBUWSYLDSA-N 0 0 307.459 5.422 50 30 DKEARN CCCCCCC[C@H]1CCC/C1=N\OC(=O)c1cccs1 ZINC000095742954 563530952 /nfs/dbraw/zinc/53/09/52/563530952.db2.gz VYYBCAHILYIJAJ-ZWPWWNDZSA-N 0 0 307.459 5.422 50 30 DKEARN ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1 ZINC000095851258 193448439 /nfs/dbraw/zinc/44/84/39/193448439.db2.gz OQLQDSZUBLCILN-IECGRNSXSA-N 0 0 322.839 6.062 50 30 DKEARN C(=N/C(/N=C/c1cccs1)c1cccs1)\c1cccs1 ZINC000095851261 256549627 /nfs/dbraw/zinc/54/96/27/256549627.db2.gz JFBOACJJWSHXAS-OTYYAQKOSA-N 0 0 316.476 5.108 50 30 DKEARN Cc1cccc(N=NC(N=Nc2ccccc2)c2ccccc2)c1 ZINC000095864685 563530542 /nfs/dbraw/zinc/53/05/42/563530542.db2.gz TXSUIVPRHHQNTM-VRUPRMQOSA-N 0 0 314.392 5.553 50 30 DKEARN CCCCCCCCSCCCCCCN1CCSC1 ZINC000095870602 563931930 /nfs/dbraw/zinc/93/19/30/563931930.db2.gz LJRQSEGJHGZXHY-UHFFFAOYSA-N 0 0 317.608 5.647 50 30 DKEARN Brc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000095919528 193449656 /nfs/dbraw/zinc/44/96/56/193449656.db2.gz ZKTOXVZLKHNPHC-XDHOZWIPSA-N 0 0 310.194 5.353 50 30 DKEARN c1ccc(-c2nnc(-c3ccccc3N=C3CCCCC3)[nH]2)cc1 ZINC000095946439 563932198 /nfs/dbraw/zinc/93/21/98/563932198.db2.gz WXKDHPWCTIHDMF-UHFFFAOYSA-N 0 0 316.408 5.175 50 30 DKEARN CCCCCCCCCCCCCCCCNC(=O)CC#N ZINC000096022283 193491047 /nfs/dbraw/zinc/49/10/47/193491047.db2.gz HKZSRFNJSOUMAK-UHFFFAOYSA-N 0 0 308.510 5.498 50 30 DKEARN O=C1c2ccccc2CC/C1=C/c1nc(-c2ccccc2)cs1 ZINC000096032913 193492231 /nfs/dbraw/zinc/49/22/31/193492231.db2.gz RFTFFIMSGABYCC-VBKFSLOCSA-N 0 0 317.413 5.023 50 30 DKEARN COc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000096034876 563935275 /nfs/dbraw/zinc/93/52/75/563935275.db2.gz HLJXCFUTNROPTR-OLVHUCRGSA-N 0 0 315.376 5.861 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCCCCCCO ZINC000096095581 193535533 /nfs/dbraw/zinc/53/55/33/193535533.db2.gz CFOQKXQWGLAKSK-KTKRTIGZSA-N 0 0 324.593 7.577 50 30 in-vitro DKEARN CCCCCCCCCCCCCC(=O)NCc1ccccc1 ZINC000096282630 563913699 /nfs/dbraw/zinc/91/36/99/563913699.db2.gz GTSARBWYZALTHO-UHFFFAOYSA-N 0 0 317.517 6.004 50 30 DKEARN Cc1ccsc1/C=C1/CCC/C(=C/c2sccc2C)C1=O ZINC000096577926 193680666 /nfs/dbraw/zinc/68/06/66/193680666.db2.gz CTZDSUQWKVOBMC-HYQBVQLESA-N 0 0 314.475 5.646 50 30 DKEARN c1ccc2c(c1)-c1nc3ccccc3cc1/C2=N\C1CCCCC1 ZINC000096601688 185384397 /nfs/dbraw/zinc/38/43/97/185384397.db2.gz QQWAGDQMBQSEFG-LNVKXUELSA-N 0 0 312.416 5.385 50 30 DKEARN COc1ccc2cc(/C=C\C(=O)c3ccc(F)cc3F)ccc2c1 ZINC000096765430 332188999 /nfs/dbraw/zinc/18/89/99/332188999.db2.gz KWPWWVVFOKDWOU-OQFOIZHKSA-N 0 0 324.326 5.023 50 30 DKEARN COc1cccc(/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000096766397 185386556 /nfs/dbraw/zinc/38/65/56/185386556.db2.gz LUJBCJPEFFVHRM-GDNBJRDFSA-N 0 0 314.384 5.258 50 30 DKEARN Cc1ccc(/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 ZINC000096766526 185386690 /nfs/dbraw/zinc/38/66/90/185386690.db2.gz ONQJDHMPFBTOGK-PFONDFGASA-N 0 0 312.412 5.867 50 30 DKEARN CC(C)(C)c1ccc(/C=C\C(=O)c2ccc(Cl)s2)cc1 ZINC000096766591 185386840 /nfs/dbraw/zinc/38/68/40/185386840.db2.gz TUXCRSVXTDSACW-TWGQIWQCSA-N 0 0 304.842 5.595 50 30 DKEARN Cc1ccc(C(=O)/C=C\c2cc(Br)cs2)cc1C ZINC000096766807 185387007 /nfs/dbraw/zinc/38/70/07/185387007.db2.gz WKJBRHOTVYOKRK-WAYWQWQTSA-N 0 0 321.239 5.024 50 30 DKEARN O=C(/C=C\c1ccccc1C(F)(F)F)c1cc2ccccc2o1 ZINC000096766987 185386976 /nfs/dbraw/zinc/38/69/76/185386976.db2.gz XOGRLURMIBNFLC-KTKRTIGZSA-N 0 0 316.278 5.348 50 30 DKEARN O=C(/C=C\c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1 ZINC000096766989 185386822 /nfs/dbraw/zinc/38/68/22/185386822.db2.gz QBYUZARAUDAKIZ-HJWRWDBZSA-N 0 0 316.278 5.348 50 30 DKEARN O=C(/C=C\c1c(Cl)cccc1Cl)c1cc2ccccc2o1 ZINC000096766996 185386961 /nfs/dbraw/zinc/38/69/61/185386961.db2.gz VUDLXJMJPLSTHT-HJWRWDBZSA-N 0 0 317.171 5.636 50 30 DKEARN C=CCOc1ccc(/C=C\c2nc3ccccc3s2)cc1OC ZINC000096767184 185387035 /nfs/dbraw/zinc/38/70/35/185387035.db2.gz RJKPFERSPHPOIZ-LUAWRHEFSA-N 0 0 323.417 5.040 50 30 DKEARN O=C(/C=C\c1ccc(O)cc1)c1ccc(-c2cccs2)cc1 ZINC000096973269 185395096 /nfs/dbraw/zinc/39/50/96/185395096.db2.gz MDJICDIQRGZGNK-XGICHPGQSA-N 0 0 306.386 5.017 50 30 DKEARN O=C(/C=C\c1cccc(O)c1)c1ccc(-c2cccs2)cc1 ZINC000096973272 185395053 /nfs/dbraw/zinc/39/50/53/185395053.db2.gz UUEKEJFHTKARRG-WDZFZDKYSA-N 0 0 306.386 5.017 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1cccc(Cl)c1Cl)CCC2 ZINC000097020877 185398149 /nfs/dbraw/zinc/39/81/49/185398149.db2.gz AVPDBIJWTPVSBA-UFWORHAWSA-N 0 0 321.232 5.166 50 30 DKEARN O=C(/C=C\Sc1ccc(F)c(Cl)c1)c1ccccc1F ZINC000097399201 256558176 /nfs/dbraw/zinc/55/81/76/256558176.db2.gz HIGGYJFGPUQTDF-FPLPWBNLSA-N 0 0 310.752 5.107 50 30 DKEARN O=C(/C=C\Sc1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000097399207 256558093 /nfs/dbraw/zinc/55/80/93/256558093.db2.gz CNAXULBUFBIAFJ-QXMHVHEDSA-N 0 0 323.442 5.299 50 30 DKEARN [N-]=[N+]=Nc1ccc(C=CC(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1 ZINC000097406719 563346998 /nfs/dbraw/zinc/34/69/98/563346998.db2.gz YQPDFPOALLAYGO-CBIKUMSCSA-N 0 0 316.324 5.866 50 30 DKEARN [N-]=[N+]=Nc1ccc(C=CC(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1 ZINC000097406720 563346923 /nfs/dbraw/zinc/34/69/23/563346923.db2.gz YQPDFPOALLAYGO-JTAXDKCCSA-N 0 0 316.324 5.866 50 30 DKEARN O=C(/C=C\c1cccs1)c1cc(F)c(Cl)cc1Cl ZINC000097475310 193723890 /nfs/dbraw/zinc/72/38/90/193723890.db2.gz YFFSIUQJQFMMNC-ARJAWSKDSA-N 0 0 301.169 5.090 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccc(C)c(C)c1 ZINC000097941797 563481630 /nfs/dbraw/zinc/48/16/30/563481630.db2.gz SZCQVJQWZZOKHI-UHFFFAOYSA-N 0 0 303.490 6.163 50 30 DKEARN CCCCCCCCC(=O)Nc1sc(C)c(CC)c1C#N ZINC000097941802 193770433 /nfs/dbraw/zinc/77/04/33/193770433.db2.gz SYCKMBYUEBIJGW-UHFFFAOYSA-N 0 0 306.475 5.180 50 30 DKEARN CCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2)cc1 ZINC000097941806 563543447 /nfs/dbraw/zinc/54/34/47/563543447.db2.gz OZDRUXKFQYCOED-UHFFFAOYSA-N 0 0 309.453 5.760 50 30 DKEARN CCCCCCCc1ccc(C(=O)Nc2cccc(C)c2)cc1 ZINC000097941807 563543512 /nfs/dbraw/zinc/54/35/12/563543512.db2.gz KUESSCKOIVBKPS-UHFFFAOYSA-N 0 0 309.453 5.760 50 30 DKEARN CCCCCCCCCCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000097941814 563481179 /nfs/dbraw/zinc/48/11/79/563481179.db2.gz LJUJGOGMOKXNRA-UHFFFAOYSA-N 0 0 313.844 5.948 50 30 DKEARN CCCCCCCCCCCNC(=O)[C@@H](CC)c1ccccc1 ZINC000097941823 563480965 /nfs/dbraw/zinc/48/09/65/563480965.db2.gz QPWIORCTGNWHSH-FQEVSTJZSA-N 0 0 317.517 5.827 50 30 DKEARN CCCCCCCCCCCNC(=O)[C@H](CC)c1ccccc1 ZINC000097941824 262547535 /nfs/dbraw/zinc/54/75/35/262547535.db2.gz QPWIORCTGNWHSH-HXUWFJFHSA-N 0 0 317.517 5.827 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000097941827 563894647 /nfs/dbraw/zinc/89/46/47/563894647.db2.gz YSEDMNPEWLNVGY-UHFFFAOYSA-N 0 0 320.433 5.454 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000097941828 563481869 /nfs/dbraw/zinc/48/18/69/563481869.db2.gz UKDCFNCIJRYEGM-UHFFFAOYSA-N 0 0 320.433 5.454 50 30 DKEARN CCCCCCCCCCCNC(=S)Nc1ccccc1C ZINC000097941829 262547233 /nfs/dbraw/zinc/54/72/33/262547233.db2.gz GEEBNCAJMJRVNJ-UHFFFAOYSA-N 0 0 320.546 5.812 50 30 DKEARN CCCCCCCCCCCCNC(=O)CCC1CCCCC1 ZINC000097941834 563481679 /nfs/dbraw/zinc/48/16/79/563481679.db2.gz YQBAFCIVAGNYDG-UHFFFAOYSA-N 0 0 323.565 6.384 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1cc(Cl)ccc1C ZINC000097941835 563481377 /nfs/dbraw/zinc/48/13/77/563481377.db2.gz IQKHFYHJKCPRCO-UHFFFAOYSA-N 0 0 323.908 6.508 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C ZINC000097944294 563543385 /nfs/dbraw/zinc/54/33/85/563543385.db2.gz PZQSQRCNMZGWFT-QXMHVHEDSA-N 0 0 324.549 6.976 50 30 DKEARN CCCCCCCCCn1c2ccccc2c(=O)c2ccccc21 ZINC000097949419 568413390 /nfs/dbraw/zinc/41/33/90/568413390.db2.gz PIKIHXXOFSBXAV-UHFFFAOYSA-N 0 0 321.464 5.905 50 30 DKEARN CCCCCCCCCCCCCc1nc2cnccc2n1C ZINC000097949422 568413409 /nfs/dbraw/zinc/41/34/09/568413409.db2.gz LHFBGCYSUFZBSM-UHFFFAOYSA-N 0 0 315.505 5.822 50 30 DKEARN CCCCCCCc1ccc(-c2ccc(CCCCC)cn2)cc1 ZINC000097949647 193770934 /nfs/dbraw/zinc/77/09/34/193770934.db2.gz GHOSGRAINMYKMB-UHFFFAOYSA-N 0 0 323.524 6.994 50 30 DKEARN CCCCCCCCCC(C)(C)SCCc1ccncc1 ZINC000097950402 257233632 /nfs/dbraw/zinc/23/36/32/257233632.db2.gz ZXOYPDBTJTXZEQ-UHFFFAOYSA-N 0 0 307.547 6.277 50 30 DKEARN CCCCCCCCCCCCCC(=O)N[C@@H]1CCC[C@H](C)C1 ZINC000097950592 563921172 /nfs/dbraw/zinc/92/11/72/563921172.db2.gz UNQBBIYMNVSXMB-VQTJNVASSA-N 0 0 323.565 6.382 50 30 DKEARN CCCCCCCCCCCCCC(=O)N[C@H]1CCC[C@H](C)C1 ZINC000097950593 563921070 /nfs/dbraw/zinc/92/10/70/563921070.db2.gz UNQBBIYMNVSXMB-PMACEKPBSA-N 0 0 323.565 6.382 50 30 DKEARN CCCCCCCCCCCCCC(=O)N[C@@H]1CCC[C@@H](C)C1 ZINC000097950594 563921071 /nfs/dbraw/zinc/92/10/71/563921071.db2.gz UNQBBIYMNVSXMB-WOJBJXKFSA-N 0 0 323.565 6.382 50 30 DKEARN CCCCCCCCCCCCCC(=O)N[C@H]1CCC[C@@H](C)C1 ZINC000097950595 563921201 /nfs/dbraw/zinc/92/12/01/563921201.db2.gz UNQBBIYMNVSXMB-UXHICEINSA-N 0 0 323.565 6.382 50 30 DKEARN CCCCCCCCCCCCCCCOC(=O)n1cccc1 ZINC000097950606 563543156 /nfs/dbraw/zinc/54/31/56/563543156.db2.gz NXSIQOPRHZVORY-UHFFFAOYSA-N 0 0 321.505 6.564 50 30 DKEARN CCCCCCCCCCNC(=O)Nc1ccc(Cl)cc1 ZINC000097950862 563543334 /nfs/dbraw/zinc/54/33/34/563543334.db2.gz LKDHOQRUQANLKJ-UHFFFAOYSA-N 0 0 310.869 5.602 50 30 DKEARN CCCCCCCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000097960074 193771617 /nfs/dbraw/zinc/77/16/17/193771617.db2.gz GOOLEBONIFLDGN-UHFFFAOYSA-N 0 0 318.486 5.188 50 30 DKEARN CCCCCCCc1ccc(/C=C/c2nc(CCC)no2)cc1 ZINC000097961116 563505181 /nfs/dbraw/zinc/50/51/81/563505181.db2.gz BINCNRZHCBGGPC-FOCLMDBBSA-N 0 0 312.457 5.705 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccc(C)cc1 ZINC000097976933 563543168 /nfs/dbraw/zinc/54/31/68/563543168.db2.gz QEWPCHBQPNIASK-UHFFFAOYSA-N 0 0 303.490 5.646 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1ccccn1 ZINC000097976938 563543469 /nfs/dbraw/zinc/54/34/69/563543469.db2.gz NFXUBWBSRKZSDG-UHFFFAOYSA-N 0 0 304.478 5.721 50 30 DKEARN CCCCCCCCCCNC(=O)c1cccc2ccccc21 ZINC000097977013 563543377 /nfs/dbraw/zinc/54/33/77/563543377.db2.gz YMEGMYZEUUEARM-UHFFFAOYSA-N 0 0 311.469 5.710 50 30 DKEARN O=C1c2ccccc2O[C@@H](c2ccccc2)/C1=C/c1ccsc1 ZINC000097993101 563645526 /nfs/dbraw/zinc/64/55/26/563645526.db2.gz VFCPCFQUTCSSMO-KZFLWGQDSA-N 0 0 318.397 5.148 50 30 DKEARN CCCCCCCC1CCC(O)(C#Cc2ccc(C)nc2)CC1 ZINC000097997924 563512814 /nfs/dbraw/zinc/51/28/14/563512814.db2.gz GTUXZTRRCPXBTC-UHFFFAOYSA-N 0 0 313.485 5.023 50 30 DKEARN CCCCCCCc1ccc(-c2ccc(OC(F)F)cc2)nc1 ZINC000097998427 256558919 /nfs/dbraw/zinc/55/89/19/256558919.db2.gz FQKTYGJXRYYNTG-UHFFFAOYSA-N 0 0 319.395 5.863 50 30 DKEARN CCCCCCCCc1ccc(-c2ccc(CCCC)cc2)nc1 ZINC000097998435 563512761 /nfs/dbraw/zinc/51/27/61/563512761.db2.gz OVKPAKJDJGYAGW-UHFFFAOYSA-N 0 0 323.524 6.994 50 30 DKEARN CCCCCCCc1noc(-c2ccc(-c3ccccc3)cc2)n1 ZINC000098044771 563517611 /nfs/dbraw/zinc/51/76/11/563517611.db2.gz WJPLJNHSCMZHCX-UHFFFAOYSA-N 0 0 320.436 5.917 50 30 DKEARN CCCCCCCCCCCCCCCCC#CC#CCCO ZINC000098045074 563517625 /nfs/dbraw/zinc/51/76/25/563517625.db2.gz ILEKIRVHGVYZMH-UHFFFAOYSA-N 0 0 318.545 6.247 50 30 DKEARN CCCCCCCc1noc(-c2ccc(Br)cc2)n1 ZINC000098048814 563517585 /nfs/dbraw/zinc/51/75/85/563517585.db2.gz XDSIVRFPPNPMMG-UHFFFAOYSA-N 0 0 323.234 5.012 50 30 DKEARN CCCCCCCCCOC(=O)NCOCCCCCC ZINC000098050255 563519856 /nfs/dbraw/zinc/51/98/56/563519856.db2.gz HAARGHNEOOXWIL-UHFFFAOYSA-N 0 0 301.471 5.018 50 30 DKEARN Cc1ccc2cc(/C=C\C(=O)c3ccccc3)c(Cl)nc2c1 ZINC000098053745 193778236 /nfs/dbraw/zinc/77/82/36/193778236.db2.gz YYRXIGHIQWGQPD-KTKRTIGZSA-N 0 0 307.780 5.093 50 30 DKEARN Oc1ccc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000098212988 563544654 /nfs/dbraw/zinc/54/46/54/563544654.db2.gz GKAZVFMZGJIAFE-REZTVBANSA-N 0 0 300.572 5.103 50 30 DKEARN C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 ZINC000100003394 563683759 /nfs/dbraw/zinc/68/37/59/563683759.db2.gz ALFLDQIYGBNZCO-WNKDZCFJSA-N 0 0 304.424 6.231 50 30 DKEARN Fc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100003558 563544680 /nfs/dbraw/zinc/54/46/80/563544680.db2.gz IWNBEFDVKWCBFY-HYARGMPZSA-N 0 0 305.352 5.155 50 30 DKEARN Fc1ccc(/N=C/c2ccc(/C=N/c3ccc(F)cc3)cc2)cc1 ZINC000100003975 563544740 /nfs/dbraw/zinc/54/47/40/563544740.db2.gz VBCDABROGMPOGB-RNIAWFEPSA-N 0 0 320.342 5.466 50 30 DKEARN C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1 ZINC000100004802 563544698 /nfs/dbraw/zinc/54/46/98/563544698.db2.gz PRXNXMIGZLMOBX-JFMUQQRKSA-N 0 0 314.344 5.527 50 30 DKEARN CCCCCCCCCCCCCCCCCCNC(N)=O ZINC000100004895 256559723 /nfs/dbraw/zinc/55/97/23/256559723.db2.gz GJNDMSSZEBNLPU-UHFFFAOYSA-N 0 0 312.542 5.916 50 30 DKEARN CCCCCCCCC(CO)(CO)CCCCCCCC ZINC000100006034 563544528 /nfs/dbraw/zinc/54/45/28/563544528.db2.gz NFPNQEAEXIXGNY-UHFFFAOYSA-N 0 0 300.527 5.459 50 30 DKEARN CCCCCCCCCCCCCCCC(=O)OCC(C)C ZINC000100006417 563544406 /nfs/dbraw/zinc/54/44/06/563544406.db2.gz OJIBJRXMHVZPLV-UHFFFAOYSA-N 0 0 312.538 6.667 50 30 DKEARN CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1 ZINC000100006685 563544411 /nfs/dbraw/zinc/54/44/11/563544411.db2.gz CQKLVJYDMLDRIW-KGENOOAVSA-N 0 0 305.425 5.073 50 30 DKEARN CCCCCCCCCCc1ccsc1Br ZINC000100009153 563544667 /nfs/dbraw/zinc/54/46/67/563544667.db2.gz YCWPDFSNGOICAB-UHFFFAOYSA-N 0 0 303.309 6.194 50 30 DKEARN CCCCCCCCCCCCOc1ccc(C#N)c(C#N)c1 ZINC000100009801 563544744 /nfs/dbraw/zinc/54/47/44/563544744.db2.gz SWVGQFFVXRAJRQ-UHFFFAOYSA-N 0 0 312.457 5.730 50 30 DKEARN Cc1ccc(C(N=Nc2ccccc2)N=Nc2ccccc2)cc1 ZINC000100009892 256559563 /nfs/dbraw/zinc/55/95/63/256559563.db2.gz FEYZMOAOMKSFOX-JVVTXYFXSA-N 0 0 314.392 5.553 50 30 DKEARN CCCCCCCCCCOC(=O)CCCCCCCCC ZINC000100010088 563544598 /nfs/dbraw/zinc/54/45/98/563544598.db2.gz XAKXZZPEUKNHMA-UHFFFAOYSA-N 0 0 312.538 6.811 50 30 DKEARN CCCCCCCCCCC(=O)CCCCCCCCCC ZINC000100011525 563544675 /nfs/dbraw/zinc/54/46/75/563544675.db2.gz DOACSXJVHDTDSG-UHFFFAOYSA-N 0 0 310.566 7.617 50 30 DKEARN CCCCCCCCCCCCCCCCOC(=O)[C@@H](C)O ZINC000100015089 563544568 /nfs/dbraw/zinc/54/45/68/563544568.db2.gz WUKXMJCZWYUIRZ-GOSISDBHSA-N 0 0 314.510 5.392 50 30 DKEARN CCCCCCCCCCCCCCCCOC(=O)[C@H](C)O ZINC000100015091 563544306 /nfs/dbraw/zinc/54/43/06/563544306.db2.gz WUKXMJCZWYUIRZ-SFHVURJKSA-N 0 0 314.510 5.392 50 30 DKEARN c1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000100018469 563544438 /nfs/dbraw/zinc/54/44/38/563544438.db2.gz BEIHVSJTPTXQGB-FACDVXMNSA-N 0 0 300.365 5.244 50 30 DKEARN CCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000100021765 563544974 /nfs/dbraw/zinc/54/49/74/563544974.db2.gz VZOAOBWVYOLSII-UHFFFAOYSA-N 0 0 307.434 5.895 50 30 DKEARN CCCCCCCCCCSCCCCCCCCCC ZINC000100022519 563545016 /nfs/dbraw/zinc/54/50/16/563545016.db2.gz RKYMVQJWYYOIJB-UHFFFAOYSA-N 0 0 314.623 8.001 50 30 DKEARN CCCCCCCCCCCCCCCCN1CC(=O)NC1=O ZINC000100025145 563544945 /nfs/dbraw/zinc/54/49/45/563544945.db2.gz DRKXRVWPYXYCMR-UHFFFAOYSA-N 0 0 324.509 5.020 50 30 DKEARN CCCCCCCCCCCCCCCCCCn1cccc1 ZINC000100025680 256559546 /nfs/dbraw/zinc/55/95/46/256559546.db2.gz BMSMIJNAHWEOBQ-UHFFFAOYSA-N 0 0 319.577 7.750 50 30 DKEARN CCCCCCCCCCC(O)CCCCCCCCCC ZINC000100025763 563544897 /nfs/dbraw/zinc/54/48/97/563544897.db2.gz BCNCKKYOXRHQGT-UHFFFAOYSA-N 0 0 312.582 7.409 50 30 DKEARN CCCCCCCCNc1cc(Cl)c(Cl)cc1Cl ZINC000100028345 563544921 /nfs/dbraw/zinc/54/49/21/563544921.db2.gz KBTFWHHHOMWSCY-UHFFFAOYSA-N 0 0 308.680 6.419 50 30 DKEARN O=C1C=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C([O-])=C1 ZINC000100031755 256559784 /nfs/dbraw/zinc/55/97/84/256559784.db2.gz FGWAFVXSDJQNPJ-LCHYZJQESA-N 0 0 317.348 5.264 50 30 DKEARN Clc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000100032226 563537876 /nfs/dbraw/zinc/53/78/76/563537876.db2.gz DODPHFHLGDVPDB-XDJDQNRRSA-N 0 0 319.795 6.506 50 30 DKEARN CCCCCCCCCCCCSC(=S)SCC#N ZINC000100032812 563544936 /nfs/dbraw/zinc/54/49/36/563544936.db2.gz URUIKGRSOJEVQG-UHFFFAOYSA-N 0 0 317.589 6.182 50 30 DKEARN CCCCCCCOc1ccc(NCc2ccc(F)cc2)cc1 ZINC000100033501 563544979 /nfs/dbraw/zinc/54/49/79/563544979.db2.gz ACILWJPLUIQWGP-UHFFFAOYSA-N 0 0 315.432 5.787 50 30 DKEARN CCCCCCCOc1ccc(NCC2CCCCC2)cc1 ZINC000100033560 563544962 /nfs/dbraw/zinc/54/49/62/563544962.db2.gz UWFZNEDLGVXRHQ-UHFFFAOYSA-N 0 0 303.490 6.028 50 30 DKEARN Cc1ccc(Cl)cc1NC=CC(=O)c1ccc(Cl)cc1 ZINC000100035431 563537575 /nfs/dbraw/zinc/53/75/75/563537575.db2.gz LPWYCEYJTHYTER-NOIABEBTSA-N 0 0 306.192 5.603 50 30 DKEARN Cc1ccc2cc3c(nc2c1)-c1ccccc1/C3=N/c1ccccc1 ZINC000100045255 563538545 /nfs/dbraw/zinc/53/85/45/563538545.db2.gz JWCBEBMHXWEVAT-GYHWCHFESA-N 0 0 320.395 5.693 50 30 DKEARN CC1=C/C(=C2\C=C(C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O ZINC000100048188 563545545 /nfs/dbraw/zinc/54/55/45/563545545.db2.gz UTSXCYFVGSFPGR-NXVVXOECSA-N 0 0 324.464 5.286 50 30 DKEARN CCCCCCCCCCCCCCCC1=NC(C)(C)C(=O)O1 ZINC000100049657 563545528 /nfs/dbraw/zinc/54/55/28/563545528.db2.gz ILGXDNNGIIKCHN-UHFFFAOYSA-N 0 0 323.521 6.202 50 30 DKEARN CCCCCCCCCCCCCCOc1ccccc1C=O ZINC000100050416 563545519 /nfs/dbraw/zinc/54/55/19/563545519.db2.gz ZEBFXYUKUUUHHI-UHFFFAOYSA-N 0 0 318.501 6.579 50 30 DKEARN CCCCCCCCCCCCCCOc1ccccc1N ZINC000100050460 563847926 /nfs/dbraw/zinc/84/79/26/563847926.db2.gz IXZBAJOADDIGIP-UHFFFAOYSA-N 0 0 305.506 6.349 50 30 DKEARN Cc1ccc2c(c1)-c1ccccc1/C2=N/c1cccc2ccccc21 ZINC000100054949 563539628 /nfs/dbraw/zinc/53/96/28/563539628.db2.gz TWADIVAHKFPUBO-IZHYLOQSSA-N 0 0 319.407 6.298 50 30 DKEARN Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N/c1ccccc1 ZINC000100056165 563672847 /nfs/dbraw/zinc/67/28/47/563672847.db2.gz YWWYADQPZIDKCW-ZNTNEXAZSA-N 0 0 320.395 5.693 50 30 DKEARN CC(=O)C(=CNc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000100068177 257272431 /nfs/dbraw/zinc/27/24/31/257272431.db2.gz OYVZFVYJXNEKPN-YBEGLDIGSA-N 0 0 306.192 5.035 50 30 DKEARN CN1c2c(ccc3ccccc23)S/C1=C/C(=O)c1ccccc1 ZINC000100070943 257272436 /nfs/dbraw/zinc/27/24/36/257272436.db2.gz JLRFFZDTXCCEFM-CPNJWEJPSA-N 0 0 317.413 5.106 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccccc1O ZINC000100071150 257272469 /nfs/dbraw/zinc/27/24/69/257272469.db2.gz ZETBIRNOTNNZCM-UHFFFAOYSA-N 0 0 305.462 5.043 50 30 DKEARN CCCCCCCCCCCCOc1ccc(C(=O)OC)cc1 ZINC000100076968 563847909 /nfs/dbraw/zinc/84/79/09/563847909.db2.gz KIOSHBXNKOBBCM-UHFFFAOYSA-N 0 0 320.473 5.773 50 30 DKEARN Cc1cc(Oc2c(/C=N/O)c3ccccc3n2C)cc(C(C)C)c1 ZINC000100080991 257272457 /nfs/dbraw/zinc/27/24/57/257272457.db2.gz HCOCQNSEJLERLK-CIAFOILYSA-N 0 0 322.408 5.211 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCCCC(=O)OC ZINC000100085974 257272465 /nfs/dbraw/zinc/27/24/65/257272465.db2.gz RBKMRGOHCLRTLZ-KHPPLWFESA-N 0 0 324.549 6.977 50 30 biogenic,in-vitro DKEARN CC(Nc1cccc2ccccc21)=C1Sc2ccccc2C1=O ZINC000100095117 563556868 /nfs/dbraw/zinc/55/68/68/563556868.db2.gz KBVPGVOKIRVGPT-DEDYPNTBSA-N 0 0 317.413 5.472 50 30 DKEARN CC1(C)CC(=O)C=C(C=CNc2ccc(Cl)cc2Cl)C1 ZINC000100098502 256560534 /nfs/dbraw/zinc/56/05/34/256560534.db2.gz FEKINGNNCDXTKY-AATRIKPKSA-N 0 0 310.224 5.235 50 30 DKEARN CC1(C)CC(=O)C=C(C=CNc2cc(Cl)cc(Cl)c2)C1 ZINC000100098512 563545949 /nfs/dbraw/zinc/54/59/49/563545949.db2.gz IQGCVLZGDLWSQQ-ONEGZZNKSA-N 0 0 310.224 5.235 50 30 DKEARN Cc1cc(/N=C/C=C/c2ccccc2)ccc1Br ZINC000100101049 256560421 /nfs/dbraw/zinc/56/04/21/256560421.db2.gz MLVYJUXWDQQBIE-OKSYWBHRSA-N 0 0 300.199 5.173 50 30 DKEARN Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl ZINC000100105852 256560517 /nfs/dbraw/zinc/56/05/17/256560517.db2.gz NBLNROPQQOJKHR-KEBDBYFISA-N 0 0 315.203 5.601 50 30 DKEARN Cc1ccc(O)c(/N=C/c2sc3ccccc3c2Cl)c1 ZINC000100131989 563565261 /nfs/dbraw/zinc/56/52/61/563565261.db2.gz XHMAXRGFAJKLCU-GIJQJNRQSA-N 0 0 301.798 5.319 50 30 DKEARN Cc1ccc(C(=O)Oc2ccc(/C=N/c3cccs3)cc2)cc1 ZINC000100134795 563546507 /nfs/dbraw/zinc/54/65/07/563546507.db2.gz WIDLHTQWNGNLRN-DEDYPNTBSA-N 0 0 321.401 5.026 50 30 DKEARN CCc1ccc(/C=N/Cc2c(Cl)cccc2-n2cccc2)cc1 ZINC000100160921 563567840 /nfs/dbraw/zinc/56/78/40/563567840.db2.gz NMWYLUUUBRITFB-HYARGMPZSA-N 0 0 322.839 5.312 50 30 DKEARN CCCC/C(=N/c1sc2c(c1C#N)CCCC2)c1ccccc1 ZINC000100163677 256560971 /nfs/dbraw/zinc/56/09/71/256560971.db2.gz IIAFLOKRFLFMTN-PYCFMQQDSA-N 0 0 322.477 5.810 50 30 DKEARN CCCCCCCCC/C(=N\O)c1ccc(OCCC)cc1O ZINC000100166353 563848134 /nfs/dbraw/zinc/84/81/34/563848134.db2.gz FZMBEQQNEZPYBB-CZIZESTLSA-N 0 0 321.461 5.500 50 30 DKEARN CCCCCCCCCCC/C(=N\O)c1ccc(C)cc1O ZINC000100166624 563848089 /nfs/dbraw/zinc/84/80/89/563848089.db2.gz DJRCMVCFUPOPKC-CZIZESTLSA-N 0 0 305.462 5.800 50 30 DKEARN CCCCCCCCCCC/C=C/c1ccc(C(=O)OC)cc1 ZINC000100166771 563546996 /nfs/dbraw/zinc/54/69/96/563546996.db2.gz NXOVKLHEIIDXDW-BUHFOSPRSA-N 0 0 316.485 6.407 50 30 DKEARN CCCCCCCCCCOc1ccc(/C(C)=N/O)c(O)c1 ZINC000100167541 563848128 /nfs/dbraw/zinc/84/81/28/563848128.db2.gz OHIORSVUWCEHNT-XDJHFCHBSA-N 0 0 307.434 5.110 50 30 DKEARN CCCCCCCCCCOc1ccc(/C(CC)=N/O)c(O)c1 ZINC000100167546 563547315 /nfs/dbraw/zinc/54/73/15/563547315.db2.gz HWOGLWGFRRJDEC-CZIZESTLSA-N 0 0 321.461 5.500 50 30 DKEARN CCCCCCCC/C=C\CCCCCCCCOC(N)=O ZINC000100168573 563547339 /nfs/dbraw/zinc/54/73/39/563547339.db2.gz UUBUNFOPMSFGBM-KTKRTIGZSA-N 0 0 311.510 6.119 50 30 DKEARN CCCCCC/C=C\CCCCCCCCCCCC(=O)OC ZINC000100173942 563547328 /nfs/dbraw/zinc/54/73/28/563547328.db2.gz XQXARCJTXXEQEX-HJWRWDBZSA-N 0 0 324.549 6.977 50 30 DKEARN CC(=O)c1cccc(C(C)=Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000100220732 563295565 /nfs/dbraw/zinc/29/55/65/563295565.db2.gz JHAJUHKMVPSRFB-PXLXIMEGSA-N 0 0 322.452 5.672 50 30 DKEARN CCOc1ccc2ccccc2c1/C=N/c1ccccc1CC ZINC000100221298 256561559 /nfs/dbraw/zinc/56/15/59/256561559.db2.gz DBKSVRIKOVLFNZ-PXLXIMEGSA-N 0 0 303.405 5.552 50 30 DKEARN CCOc1ccc(/N=C/c2cc3cccc(C)c3nc2Cl)cc1 ZINC000100242782 563548276 /nfs/dbraw/zinc/54/82/76/563548276.db2.gz SUNDMHYFHAWUBY-CIAFOILYSA-N 0 0 324.811 5.346 50 30 DKEARN CCOc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1 ZINC000100242787 563548321 /nfs/dbraw/zinc/54/83/21/563548321.db2.gz LUDUFWJVVJFTRQ-UDWIEESQSA-N 0 0 310.784 5.038 50 30 DKEARN Cc1ccc(Cl)c(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000100245327 563548732 /nfs/dbraw/zinc/54/87/32/563548732.db2.gz YTSWXVMFMQTXSE-CMDGGOBGSA-N 0 0 306.192 5.110 50 30 DKEARN CCCCCCCCCCCCSC[C@@H](C)C(=O)OC ZINC000100246154 563588731 /nfs/dbraw/zinc/58/87/31/563588731.db2.gz ZMSIPKAIEUNIPB-MRXNPFEDSA-N 0 0 302.524 5.450 50 30 DKEARN CCCCCCCCCCCCSC[C@H](C)C(=O)OC ZINC000100246161 563588618 /nfs/dbraw/zinc/58/86/18/563588618.db2.gz ZMSIPKAIEUNIPB-INIZCTEOSA-N 0 0 302.524 5.450 50 30 DKEARN Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1Cl ZINC000100248334 563548727 /nfs/dbraw/zinc/54/87/27/563548727.db2.gz MTRUHQDIVVUTJS-KEBDBYFISA-N 0 0 316.187 5.603 50 30 DKEARN Cc1ccc(/N=C/c2ccc(Sc3ccccn3)o2)cc1C ZINC000100282740 563548968 /nfs/dbraw/zinc/54/89/68/563548968.db2.gz WMTBZMSPYJHMCU-UDWIEESQSA-N 0 0 308.406 5.193 50 30 DKEARN CCCCCCCCC(=O)NC1CCCCCCCCCCC1 ZINC000100283688 256562204 /nfs/dbraw/zinc/56/22/04/256562204.db2.gz CVBFLAKWLJZUOF-UHFFFAOYSA-N 0 0 323.565 6.527 50 30 DKEARN CCCCCCCCCCCCSCCc1ccncc1 ZINC000100287614 256562275 /nfs/dbraw/zinc/56/22/75/256562275.db2.gz PQOBJJYRAXXRLQ-UHFFFAOYSA-N 0 0 307.547 6.278 50 30 DKEARN CCCCCCCC(=O)CCCC(=O)Nc1cccc(C)c1 ZINC000100288281 563591977 /nfs/dbraw/zinc/59/19/77/563591977.db2.gz BJHFWQUWRXVXSN-UHFFFAOYSA-N 0 0 303.446 5.033 50 30 DKEARN CCCCCCCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297254 563549573 /nfs/dbraw/zinc/54/95/73/563549573.db2.gz DWISDODEJRIBLP-UHFFFAOYSA-N 0 0 309.881 6.229 50 30 DKEARN CCCCCCCCCCCCCCOc1ccc(N)cc1 ZINC000100310551 256562302 /nfs/dbraw/zinc/56/23/02/256562302.db2.gz SGHYUZKXTRJREF-UHFFFAOYSA-N 0 0 305.506 6.349 50 30 DKEARN CCCCCCCCCC(=O)c1ccc(C2OCCO2)s1 ZINC000100322060 563549810 /nfs/dbraw/zinc/54/98/10/563549810.db2.gz SLJNWSGCGOBYIX-UHFFFAOYSA-N 0 0 310.459 5.117 50 30 DKEARN CCCCCCCCCCC(=O)c1ccc(C2OCCO2)s1 ZINC000100330471 563549767 /nfs/dbraw/zinc/54/97/67/563549767.db2.gz SSVCSRDWQJABFI-UHFFFAOYSA-N 0 0 324.486 5.507 50 30 DKEARN O=C1c2c(cccc2F)[C@@H](c2ccccc2)/C1=C/c1cccs1 ZINC000100333091 563592162 /nfs/dbraw/zinc/59/21/62/563592162.db2.gz CRPNBNMNMPHDMA-XSVZSIDJSA-N 0 0 320.388 5.299 50 30 DKEARN O=C1c2c(cccc2F)[C@H](c2ccccc2)/C1=C/c1cccs1 ZINC000100333095 563592507 /nfs/dbraw/zinc/59/25/07/563592507.db2.gz CRPNBNMNMPHDMA-XOQYZJNISA-N 0 0 320.388 5.299 50 30 DKEARN CCCCCCCCNC(=O)Nc1ccc2nc(C)sc2c1 ZINC000100378097 563592156 /nfs/dbraw/zinc/59/21/56/563592156.db2.gz UDUOPZKWUQQUGA-UHFFFAOYSA-N 0 0 319.474 5.087 50 30 DKEARN CCCC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 ZINC000100384291 563550198 /nfs/dbraw/zinc/55/01/98/563550198.db2.gz HZIRLEAOOTZCNS-PXLXIMEGSA-N 0 0 316.404 5.329 50 30 DKEARN Clc1nc(-c2ccccc2)[nH]c1C=Nc1ccc(Cl)cc1 ZINC000100390331 563592303 /nfs/dbraw/zinc/59/23/03/563592303.db2.gz XBQKFGVGSHYUBX-VXLYETTFSA-N 0 0 316.191 5.134 50 30 DKEARN Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl ZINC000100391374 563550126 /nfs/dbraw/zinc/55/01/26/563550126.db2.gz IXQDPTUEBBSYJO-GIDUJCDVSA-N 0 0 318.985 5.100 50 30 DKEARN Clc1ccc(-c2csc(/N=C/c3ccco3)n2)c(Cl)c1 ZINC000100393121 563592548 /nfs/dbraw/zinc/59/25/48/563592548.db2.gz LFMCVQJTHUTYHE-REZTVBANSA-N 0 0 323.204 5.461 50 30 DKEARN O=C(C=CNc1ccc(Cl)cc1)c1ccc2ccccc2c1 ZINC000100401467 563550625 /nfs/dbraw/zinc/55/06/25/563550625.db2.gz NAGIYBJTVAKIAT-VAWYXSNFSA-N 0 0 307.780 5.302 50 30 DKEARN Clc1cccc(Cl)c1/C=N/c1ccc2ccccc2c1 ZINC000100403679 256562981 /nfs/dbraw/zinc/56/29/81/256562981.db2.gz FIMVFWKXUBJRGB-RGVLZGJSSA-N 0 0 300.188 5.897 50 30 DKEARN O=C(C=CNc1ccc(N=Nc2ccccc2)cc1)C(F)(F)F ZINC000100405252 563550540 /nfs/dbraw/zinc/55/05/40/563550540.db2.gz PWSSUNFQLORDDQ-UQFIQJEOSA-N 0 0 319.286 5.159 50 30 DKEARN Fc1ccc(/N=C/C2=C(Cl)c3ccccc3CC2)c(F)c1 ZINC000100411510 563593072 /nfs/dbraw/zinc/59/30/72/563593072.db2.gz HAFWCIXVPVBGEX-UFFVCSGVSA-N 0 0 303.739 5.263 50 30 DKEARN O=C(C=CNc1ccc(F)cc1)c1cc(Cl)sc1Cl ZINC000100417297 563593007 /nfs/dbraw/zinc/59/30/07/563593007.db2.gz HKDOGJBUIUTQOT-AATRIKPKSA-N 0 0 316.184 5.003 50 30 DKEARN O=C1c2ccccc2[C@@H](c2ccccc2)C1=CNc1ccccc1 ZINC000100436096 563550381 /nfs/dbraw/zinc/55/03/81/563550381.db2.gz CTAWUMWLZOIMBV-WOHXKIKESA-N 0 0 311.384 5.011 50 30 DKEARN O=C1c2ccccc2[C@H](c2ccccc2)C1=CNc1ccccc1 ZINC000100436100 256563508 /nfs/dbraw/zinc/56/35/08/256563508.db2.gz CTAWUMWLZOIMBV-LDVBQKTRSA-N 0 0 311.384 5.011 50 30 DKEARN CCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1 ZINC000100438539 563550632 /nfs/dbraw/zinc/55/06/32/563550632.db2.gz AUYPJCDTURCDRS-UHFFFAOYSA-N 0 0 318.545 7.284 50 30 DKEARN CCCCCCCCCCCCCC(=O)NCc1ccco1 ZINC000100441919 563550546 /nfs/dbraw/zinc/55/05/46/563550546.db2.gz BMGLMLCZWNGTHZ-UHFFFAOYSA-N 0 0 307.478 5.597 50 30 DKEARN CC(C)[C@@H]1CC[C@@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000100479713 256563638 /nfs/dbraw/zinc/56/36/38/256563638.db2.gz XXWIKUUTIWHVPA-GJWHOYOLSA-N 0 0 321.258 5.104 50 30 biogenic DKEARN CC(C)[C@@H]1CC[C@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000100479715 563593986 /nfs/dbraw/zinc/59/39/86/563593986.db2.gz XXWIKUUTIWHVPA-XGUPYTNOSA-N 0 0 321.258 5.104 50 30 biogenic DKEARN CC(C)C1=CC[C@@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000100479748 563594137 /nfs/dbraw/zinc/59/41/37/563594137.db2.gz AHIWRPYADLRREL-HMHNVIDESA-N 0 0 319.242 5.024 50 30 DKEARN CC(C)C1=CC[C@H](C)/C(=C\c2ccc(Br)cc2)C1=O ZINC000100479751 563594188 /nfs/dbraw/zinc/59/41/88/563594188.db2.gz AHIWRPYADLRREL-SEJMYLSOSA-N 0 0 319.242 5.024 50 30 DKEARN FC(F)(F)/C(=N/Sc1ccc(Cl)cc1)c1ccccc1 ZINC000100486487 563550890 /nfs/dbraw/zinc/55/08/90/563550890.db2.gz MLKGGMYFJMQESH-CPNJWEJPSA-N 0 0 315.747 5.399 50 30 DKEARN CCCCCCCC12CCC(c3ccc(C#N)cc3)(CC1)CC2 ZINC000100496135 563594552 /nfs/dbraw/zinc/59/45/52/563594552.db2.gz FERAVBRGUZGMOU-UHFFFAOYSA-N 0 0 309.497 6.511 50 30 DKEARN CCCCCCCC1CCC(c2ccc(C#N)c(Cl)n2)CC1 ZINC000100496332 563594687 /nfs/dbraw/zinc/59/46/87/563594687.db2.gz QSRDKIAMNYBBFK-UHFFFAOYSA-N 0 0 318.892 6.241 50 30 DKEARN O=C1c2ccccc2SC1=CNc1cccc2ccccc21 ZINC000100511760 563551384 /nfs/dbraw/zinc/55/13/84/563551384.db2.gz CRFKLINFQDYEPJ-LDADJPATSA-N 0 0 303.386 5.082 50 30 DKEARN C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O ZINC000100515413 563551372 /nfs/dbraw/zinc/55/13/72/563551372.db2.gz QTDZSUZTZNHIEH-VXLYETTFSA-N 0 0 317.772 5.437 50 30 DKEARN O=C1c2ccccc2SC1=CNc1cc(Cl)ccc1Cl ZINC000100568866 256564279 /nfs/dbraw/zinc/56/42/79/256564279.db2.gz PUVNFIJTZOLFCN-RIYZIHGNSA-N 0 0 322.216 5.235 50 30 DKEARN CCCCCCCc1ccc(C(=O)c2ccc(Cl)nc2)cc1 ZINC000100594850 563551943 /nfs/dbraw/zinc/55/19/43/563551943.db2.gz PJXIOCRANSOODH-UHFFFAOYSA-N 0 0 315.844 5.479 50 30 DKEARN CCCCCCCCCCCCOc1ccccc1[N+](=O)[O-] ZINC000100651450 563552442 /nfs/dbraw/zinc/55/24/42/563552442.db2.gz DXCTUMLYTQODSP-UHFFFAOYSA-N 0 0 307.434 5.895 50 30 DKEARN CCCCCCCCc1ccc(CCCCCCCC)cc1 ZINC000100654253 563552672 /nfs/dbraw/zinc/55/26/72/563552672.db2.gz WNLMYIPOMNQVLC-UHFFFAOYSA-N 0 0 302.546 7.493 50 30 DKEARN CCCCCCCCCCC[C@H](C)NC(=O)c1cc(C)on1 ZINC000100658044 563552721 /nfs/dbraw/zinc/55/27/21/563552721.db2.gz VGKWPWJBOJELJL-HNNXBMFYSA-N 0 0 308.466 5.022 50 30 DKEARN CCCCCCCCCCC[C@@H](C)NC(=O)c1cc(C)on1 ZINC000100658047 256564581 /nfs/dbraw/zinc/56/45/81/256564581.db2.gz VGKWPWJBOJELJL-OAHLLOKOSA-N 0 0 308.466 5.022 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccccc1C ZINC000100659199 563552759 /nfs/dbraw/zinc/55/27/59/563552759.db2.gz XRYLDGOLLFYWOB-UHFFFAOYSA-N 0 0 303.490 5.646 50 30 DKEARN CCCCCCCCc1c[nH]cc1C(=O)CCCCCCC ZINC000100661266 563552707 /nfs/dbraw/zinc/55/27/07/563552707.db2.gz HDTJBLDLLLPGAD-UHFFFAOYSA-N 0 0 305.506 6.461 50 30 DKEARN Cc1ccc2c(c1)/C(=N\c1ccccc1)c1cc3ccccc3nc1-2 ZINC000100669639 563597808 /nfs/dbraw/zinc/59/78/08/563597808.db2.gz CZDYWVKBJFNKMS-WCWDXBQESA-N 0 0 320.395 5.693 50 30 DKEARN Cc1cnc2c(c1)/C(=N\c1cccc3ccccc31)c1ccccc1-2 ZINC000100674394 563598256 /nfs/dbraw/zinc/59/82/56/563598256.db2.gz WTDZHRKHZOXZGY-BZZOAKBMSA-N 0 0 320.395 5.693 50 30 DKEARN C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccc(C)cc1 ZINC000100681672 563598336 /nfs/dbraw/zinc/59/83/36/563598336.db2.gz FKMZRXKKZWQPKV-MRCUWXFGSA-N 0 0 320.461 5.252 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccccc1OC ZINC000100684535 563848127 /nfs/dbraw/zinc/84/81/27/563848127.db2.gz IKWNXMJMUHWESM-UHFFFAOYSA-N 0 0 319.489 5.346 50 30 DKEARN CCCCCCCCCCCCNC(=O)COc1ccccc1 ZINC000100700874 563598582 /nfs/dbraw/zinc/59/85/82/563598582.db2.gz HPMWWKQOSRPJTA-UHFFFAOYSA-N 0 0 319.489 5.103 50 30 DKEARN CC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1 ZINC000100701130 563599053 /nfs/dbraw/zinc/59/90/53/563599053.db2.gz ZTNXNBBBSRYOQT-UHFFFAOYSA-N 0 0 320.388 5.125 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccc(OC)cc1 ZINC000100719376 256564884 /nfs/dbraw/zinc/56/48/84/256564884.db2.gz KVEZPQNBMSQMQU-UHFFFAOYSA-N 0 0 319.489 5.346 50 30 DKEARN CCCCCCCCCC(=O)NCCc1ccc(Cl)cc1 ZINC000100720102 563553284 /nfs/dbraw/zinc/55/32/84/563553284.db2.gz XPHAICYMDWBKLC-UHFFFAOYSA-N 0 0 309.881 5.139 50 30 DKEARN CCCCCCCCCC(=O)N[C@H](C)CCc1ccccc1 ZINC000100720105 563553249 /nfs/dbraw/zinc/55/32/49/563553249.db2.gz QUHAEVREYFTQBP-GOSISDBHSA-N 0 0 303.490 5.265 50 30 DKEARN CCCCCCCCCC(=O)N[C@@H](C)CCc1ccccc1 ZINC000100720107 563553321 /nfs/dbraw/zinc/55/33/21/563553321.db2.gz QUHAEVREYFTQBP-SFHVURJKSA-N 0 0 303.490 5.265 50 30 DKEARN CCCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl ZINC000100720194 563553339 /nfs/dbraw/zinc/55/33/39/563553339.db2.gz IDEJWAGHKINEMS-UHFFFAOYSA-N 0 0 316.272 6.073 50 30 DKEARN CCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000100720228 563553303 /nfs/dbraw/zinc/55/33/03/563553303.db2.gz DGRISQKOSNFNDS-UHFFFAOYSA-N 0 0 305.506 5.212 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1 ZINC000100720235 563553315 /nfs/dbraw/zinc/55/33/15/563553315.db2.gz JSGSYZAQDODVAX-UHFFFAOYSA-N 0 0 319.489 6.032 50 30 DKEARN CCCCCCCCCCCCNC(=O)c1ccccc1F ZINC000100723057 563553311 /nfs/dbraw/zinc/55/33/11/563553311.db2.gz ZENYMPSHWMCYNF-UHFFFAOYSA-N 0 0 307.453 5.476 50 30 DKEARN CCCCCCCCCCCCCC(=O)c1ccc(O)cc1O ZINC000100730613 563962083 /nfs/dbraw/zinc/96/20/83/563962083.db2.gz CMOCRJYBTXGTKH-UHFFFAOYSA-N 0 0 320.473 5.982 50 30 DKEARN CCCCCCCCCCCCCC(=O)c1cc(O)ccc1O ZINC000100730650 563962085 /nfs/dbraw/zinc/96/20/85/563962085.db2.gz YTVLFPYTRYBGQK-UHFFFAOYSA-N 0 0 320.473 5.982 50 30 DKEARN CCCCCCCCCC(=O)c1ccc(OCCC)cc1O ZINC000100730673 256564895 /nfs/dbraw/zinc/56/48/95/256564895.db2.gz LEGGLCMODSQAJA-UHFFFAOYSA-N 0 0 306.446 5.504 50 30 DKEARN CCCCCCCCCCCCCC(=O)Nc1ccncc1 ZINC000100734655 563553317 /nfs/dbraw/zinc/55/33/17/563553317.db2.gz XPUYHZUUFBXZFH-UHFFFAOYSA-N 0 0 304.478 5.721 50 30 DKEARN CC(C)CC[C@]1(CC/N=C/c2ccco2)CCO[C@H](C(C)C)C1 ZINC000100759371 563600483 /nfs/dbraw/zinc/60/04/83/563600483.db2.gz FKQSUVMEINHMLZ-BJEIKEJXSA-N 0 0 319.489 5.346 50 30 biogenic DKEARN CC(C)CC[C@@]1(CC/N=C/c2ccco2)CCO[C@H](C(C)C)C1 ZINC000100759374 563600450 /nfs/dbraw/zinc/60/04/50/563600450.db2.gz FKQSUVMEINHMLZ-VCWNBLBBSA-N 0 0 319.489 5.346 50 30 biogenic DKEARN O=C(C=CNc1cc(Cl)ccc1O)c1cccc2ccccc21 ZINC000100762788 563600677 /nfs/dbraw/zinc/60/06/77/563600677.db2.gz RWVYMHINEVGCQL-ZHACJKMWSA-N 0 0 323.779 5.007 50 30 DKEARN CCCCCCCCCCCCOc1ccc([S@](C)=O)cc1 ZINC000100813775 256565618 /nfs/dbraw/zinc/56/56/18/256565618.db2.gz QJQNZPVJCGCSDP-JOCHJYFZSA-N 0 0 324.530 5.724 50 30 DKEARN CCCCCCCCCCCCOc1ccc([S@@](C)=O)cc1 ZINC000100813778 256565634 /nfs/dbraw/zinc/56/56/34/256565634.db2.gz QJQNZPVJCGCSDP-QFIPXVFZSA-N 0 0 324.530 5.724 50 30 DKEARN CCCCCCCCCCCCN(C)c1ccc([N+](=O)[O-])cc1 ZINC000100813825 563414809 /nfs/dbraw/zinc/41/48/09/563414809.db2.gz KTSCUUAPKIOMCZ-UHFFFAOYSA-N 0 0 320.477 5.952 50 30 DKEARN CCCCCCCCCCCCCCCC[S@@](=O)CCO ZINC000100816012 563962063 /nfs/dbraw/zinc/96/20/63/563962063.db2.gz KTTREPDTUQWRAK-NRFANRHFSA-N 0 0 318.567 5.209 50 30 DKEARN CCCCCCCCCCCCCCCC[S@](=O)CCO ZINC000100816015 256565624 /nfs/dbraw/zinc/56/56/24/256565624.db2.gz KTTREPDTUQWRAK-OAQYLSRUSA-N 0 0 318.567 5.209 50 30 DKEARN CCCCCCCCCCCCNC(=O)Nc1ccc(C)cc1 ZINC000100816024 563848580 /nfs/dbraw/zinc/84/85/80/563848580.db2.gz UWKLNEYVPVAWKD-UHFFFAOYSA-N 0 0 318.505 6.037 50 30 DKEARN CCCCCCCCCCCCOc1ccc(NC(C)=O)cc1 ZINC000100816462 563848704 /nfs/dbraw/zinc/84/87/04/563848704.db2.gz LTPUQNNGCADCGY-UHFFFAOYSA-N 0 0 319.489 5.945 50 30 DKEARN O=C1c2ccccc2SC1=CNc1cccc2ccccc21 ZINC000100841849 563645499 /nfs/dbraw/zinc/64/54/99/563645499.db2.gz CRFKLINFQDYEPJ-PDGQHHTCSA-N 0 0 303.386 5.082 50 30 DKEARN Cc1nc2ccc(/N=C/c3cccc4ccccc34)cc2s1 ZINC000100842817 563645421 /nfs/dbraw/zinc/64/54/21/563645421.db2.gz VOGGQGNCZCZCEG-UDWIEESQSA-N 0 0 302.402 5.509 50 30 DKEARN CCCCCCCCCONC(=O)Nc1ccccc1Cl ZINC000100844537 563646184 /nfs/dbraw/zinc/64/61/84/563646184.db2.gz NKOALGBUBFDYRV-UHFFFAOYSA-N 0 0 312.841 5.144 50 30 DKEARN CCCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21 ZINC000100848451 563645504 /nfs/dbraw/zinc/64/55/04/563645504.db2.gz LLIYGJFBXYZPDJ-WUKNDPDISA-N 0 0 318.464 6.177 50 30 DKEARN CCCCCCCCCCCCSC[C@H](O)c1ccccc1 ZINC000100853126 256565817 /nfs/dbraw/zinc/56/58/17/256565817.db2.gz CHSJLMSPDJLMHX-FQEVSTJZSA-N 0 0 322.558 6.374 50 30 DKEARN CCCCCCCCCCCCSC[C@@H](O)c1ccccc1 ZINC000100853131 563553837 /nfs/dbraw/zinc/55/38/37/563553837.db2.gz CHSJLMSPDJLMHX-HXUWFJFHSA-N 0 0 322.558 6.374 50 30 DKEARN CCCCCCCCCCCCCCSc1ccccc1 ZINC000100853134 563848736 /nfs/dbraw/zinc/84/87/36/563848736.db2.gz HIHGRCDWSHQXIZ-UHFFFAOYSA-N 0 0 306.559 7.480 50 30 DKEARN Clc1ncccc1/N=C/c1ccc(-c2cccs2)s1 ZINC000100857573 563645951 /nfs/dbraw/zinc/64/59/51/563645951.db2.gz QCOZJQVPRPWRCD-RQZCQDPDSA-N 0 0 304.827 5.276 50 30 DKEARN Cc1ccc(-n2cnc3cc(/N=C/c4cccs4)ccc32)cc1 ZINC000100870388 563645891 /nfs/dbraw/zinc/64/58/91/563645891.db2.gz HIVJSSSXDGDOQN-UDWIEESQSA-N 0 0 317.417 5.146 50 30 DKEARN CCCCCCCCCCCCCCCCc1cccs1 ZINC000100883002 563553885 /nfs/dbraw/zinc/55/38/85/563553885.db2.gz PJBTZAOJLKQEES-UHFFFAOYSA-N 0 0 308.575 7.772 50 30 DKEARN Oc1ccc2oc3c(c2c1/C=N/C1CCCCCC1)CCCC3 ZINC000100902711 563646436 /nfs/dbraw/zinc/64/64/36/563646436.db2.gz YHRQKZGZFFFNJA-FYJGNVAPSA-N 0 0 311.425 5.159 50 30 DKEARN CCCCCCCCOc1ccc(-c2ccc(O)cc2)cc1F ZINC000100910987 256566449 /nfs/dbraw/zinc/56/64/49/256566449.db2.gz LSAFIDVDCZCPDD-UHFFFAOYSA-N 0 0 316.416 5.938 50 30 DKEARN CCCCCCCCOc1ccc(Br)cc1F ZINC000100910996 563646497 /nfs/dbraw/zinc/64/64/97/563646497.db2.gz IOHLFWGBBXATQA-UHFFFAOYSA-N 0 0 303.215 5.328 50 30 DKEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Cl)cc1 ZINC000100914369 563646395 /nfs/dbraw/zinc/64/63/95/563646395.db2.gz BSCRGNKZTGXYRX-CIAFOILYSA-N 0 0 306.752 5.222 50 30 DKEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(F)cc1Cl ZINC000100914377 563646451 /nfs/dbraw/zinc/64/64/51/563646451.db2.gz ZJIBCBVCVQASRF-SSDVNMTOSA-N 0 0 324.742 5.361 50 30 DKEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1c(F)cccc1Cl ZINC000100914382 563646410 /nfs/dbraw/zinc/64/64/10/563646410.db2.gz QZTJJTRFJZOQED-SSDVNMTOSA-N 0 0 324.742 5.361 50 30 DKEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1Cl ZINC000100914386 256566467 /nfs/dbraw/zinc/56/64/67/256566467.db2.gz NEEHYFPBNQXIMQ-CIAFOILYSA-N 0 0 306.752 5.222 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1cc(C)ccc1OC ZINC000100925271 563848602 /nfs/dbraw/zinc/84/86/02/563848602.db2.gz OYHYKLUMGQQTRE-UHFFFAOYSA-N 0 0 319.489 5.863 50 30 DKEARN CCCCCCCCNc1nc(SC)nc2ccccc21 ZINC000100925588 563554121 /nfs/dbraw/zinc/55/41/21/563554121.db2.gz GHVNFBUDAMCBJM-UHFFFAOYSA-N 0 0 303.475 5.124 50 30 DKEARN FC(F)(F)c1ccc(/C=N/c2cccc3cnccc32)cc1 ZINC000100935542 563647093 /nfs/dbraw/zinc/64/70/93/563647093.db2.gz JRZBLCVGOUXIDV-LSHDLFTRSA-N 0 0 300.283 5.004 50 30 DKEARN Cc1cccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1 ZINC000100937727 563554846 /nfs/dbraw/zinc/55/48/46/563554846.db2.gz ORTIGEUGWLTSNM-UHFFFAOYSA-N 0 0 311.384 5.172 50 30 DKEARN CCCCCCCCCCCCCCCCP(C)(C)=O ZINC000100937946 563554810 /nfs/dbraw/zinc/55/48/10/563554810.db2.gz ATIFDPMZFAVQLR-UHFFFAOYSA-N 0 0 302.483 7.090 50 30 DKEARN CCCCCCCCCCCCCCCCNc1ccccc1 ZINC000100939158 563962055 /nfs/dbraw/zinc/96/20/55/563962055.db2.gz IXEGRINNWXKNJO-UHFFFAOYSA-N 0 0 317.561 7.580 50 30 DKEARN CC[C@@H](C)O/C(=N/c1cccnc1)c1ccc(Cl)cc1Cl ZINC000100941095 563646870 /nfs/dbraw/zinc/64/68/70/563646870.db2.gz OSQNTLOFCFKGLB-BOZGJOGLSA-N 0 0 323.223 5.282 50 30 DKEARN COc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100955109 563914147 /nfs/dbraw/zinc/91/41/47/563914147.db2.gz RUJZUACLCQGHPI-PXLXIMEGSA-N 0 0 317.388 5.025 50 30 DKEARN CCCCCCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc(CC)c1 ZINC000100964054 563647238 /nfs/dbraw/zinc/64/72/38/563647238.db2.gz CCZINWJAVMHNRR-MJGOQNOKSA-N 0 0 301.474 5.574 50 30 DKEARN CCCCCCCC[C@H]1C[C@@H]1C(=O)Nc1cccc(CC)c1 ZINC000100964060 563647285 /nfs/dbraw/zinc/64/72/85/563647285.db2.gz CCZINWJAVMHNRR-HKUYNNGSSA-N 0 0 301.474 5.574 50 30 DKEARN CCCCCCCC[C@@H]1C[C@H]1C(=O)Nc1cccc(CC)c1 ZINC000100964065 563647323 /nfs/dbraw/zinc/64/73/23/563647323.db2.gz CCZINWJAVMHNRR-IEBWSBKVSA-N 0 0 301.474 5.574 50 30 DKEARN CCCCCCCC[C@H]1C[C@H]1C(=O)Nc1cccc(CC)c1 ZINC000100964071 563647271 /nfs/dbraw/zinc/64/72/71/563647271.db2.gz CCZINWJAVMHNRR-PKOBYXMFSA-N 0 0 301.474 5.574 50 30 DKEARN Cc1c(Cl)cccc1NC=CC(=O)c1ccc(Cl)cc1 ZINC000100980969 563647368 /nfs/dbraw/zinc/64/73/68/563647368.db2.gz HNJPXGALYYYBAQ-KPUGQTCVSA-N 0 0 306.192 5.603 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000100980990 563647221 /nfs/dbraw/zinc/64/72/21/563647221.db2.gz UHSAQRHXGJGMGU-GRDMYJHDSA-N 0 0 313.828 5.984 50 30 DKEARN C#CCOC(=O)CCCCCCCCCCCCCCCCC ZINC000101012865 563555802 /nfs/dbraw/zinc/55/58/02/563555802.db2.gz KKFVXJLUOGRATF-UHFFFAOYSA-N 0 0 322.533 6.424 50 30 DKEARN CCCCCCCCCCCC[S@@](=O)c1ccc(C)cc1 ZINC000101013404 563962073 /nfs/dbraw/zinc/96/20/73/563962073.db2.gz FQXKCBVRCBMPEX-NRFANRHFSA-N 0 0 308.531 6.024 50 30 DKEARN CCCCCCCCCCCC[S@](=O)c1ccc(C)cc1 ZINC000101013409 563962066 /nfs/dbraw/zinc/96/20/66/563962066.db2.gz FQXKCBVRCBMPEX-OAQYLSRUSA-N 0 0 308.531 6.024 50 30 DKEARN CCCCCCCCCCCCCCCCOc1ccccc1 ZINC000101014046 563555842 /nfs/dbraw/zinc/55/58/42/563555842.db2.gz FQKWHGOHXVHGMR-UHFFFAOYSA-N 0 0 318.545 7.547 50 30 DKEARN CCCCCCCCCCCCCCCCSC(C)=O ZINC000101014056 563555896 /nfs/dbraw/zinc/55/58/96/563555896.db2.gz PGZPOFBLPAINKO-UHFFFAOYSA-N 0 0 300.552 6.747 50 30 DKEARN CCCCCCCCCCCCOc1ccccc1NCC#N ZINC000101016210 563848776 /nfs/dbraw/zinc/84/87/76/563848776.db2.gz UFJPSEHDPCYSAK-UHFFFAOYSA-N 0 0 316.489 5.922 50 30 DKEARN CCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1 ZINC000101016478 563848525 /nfs/dbraw/zinc/84/85/25/563848525.db2.gz NBBZYQMHVGTXLI-UHFFFAOYSA-N 0 0 307.434 5.895 50 30 DKEARN CCCCCCCCCCCCOc1cccc(NC(C)=O)c1 ZINC000101016483 563848611 /nfs/dbraw/zinc/84/86/11/563848611.db2.gz RPRONSUYPNUFEW-UHFFFAOYSA-N 0 0 319.489 5.945 50 30 DKEARN CCCCCCCCCCCCCCOc1cccc(N)c1 ZINC000101016513 563848413 /nfs/dbraw/zinc/84/84/13/563848413.db2.gz VNDKIXPLPLIGJV-UHFFFAOYSA-N 0 0 305.506 6.349 50 30 DKEARN CCCCCCCCCCCCOc1cccc(C(=O)OC)c1 ZINC000101016514 563848512 /nfs/dbraw/zinc/84/85/12/563848512.db2.gz JOYQSMXBQJIRSC-UHFFFAOYSA-N 0 0 320.473 5.773 50 30 DKEARN CCCCCCCCCCCCCCC[C@@H]1CCCC(=O)C1 ZINC000101016821 256567816 /nfs/dbraw/zinc/56/78/16/256567816.db2.gz WHOBFGJNSZKKOY-HXUWFJFHSA-N 0 0 308.550 7.227 50 30 DKEARN CCCCCCCCCCCCCCC[C@H]1CCCC(=O)C1 ZINC000101016822 563848609 /nfs/dbraw/zinc/84/86/09/563848609.db2.gz WHOBFGJNSZKKOY-FQEVSTJZSA-N 0 0 308.550 7.227 50 30 DKEARN CCCCCCCCCCCC(=O)CCCCCCCCC ZINC000101018651 563848487 /nfs/dbraw/zinc/84/84/87/563848487.db2.gz NVKMYPHYGJYFDX-UHFFFAOYSA-N 0 0 310.566 7.617 50 30 DKEARN CCCCCCCCCCCCNC1=CC(=O)CC(C)(C)C1 ZINC000101022764 563848467 /nfs/dbraw/zinc/84/84/67/563848467.db2.gz UMYJCLWBFQXDQG-UHFFFAOYSA-N 0 0 307.522 5.770 50 30 DKEARN C=C1C[C@H](C(C)(C)C)CC[C@@H]1CC1=CCC[C@H](C(C)(C)C)C1 ZINC000101081785 563608001 /nfs/dbraw/zinc/60/80/01/563608001.db2.gz SXQFLUWSDWZUOG-HSALFYBXSA-N 0 0 302.546 7.168 50 30 DKEARN C=C1C[C@H](C(C)(C)C)CC[C@H]1CC1=CCC[C@H](C(C)(C)C)C1 ZINC000101081792 563848932 /nfs/dbraw/zinc/84/89/32/563848932.db2.gz SXQFLUWSDWZUOG-SLFFLAALSA-N 0 0 302.546 7.168 50 30 DKEARN O=C1c2ccccc2C(Nc2cccc(F)c2)=C1c1ccccc1 ZINC000101093578 563556194 /nfs/dbraw/zinc/55/61/94/563556194.db2.gz RWEAFXDOKRLCRB-UHFFFAOYSA-N 0 0 315.347 5.002 50 30 DKEARN Brc1cccc(/C=N/c2cccc3ccccc32)c1 ZINC000101097581 563556216 /nfs/dbraw/zinc/55/62/16/563556216.db2.gz VHWRINQXVDRSES-XDHOZWIPSA-N 0 0 310.194 5.353 50 30 DKEARN CCCCCCCCCCC/C=C/CCCCC(=O)OCC ZINC000101144804 563556242 /nfs/dbraw/zinc/55/62/42/563556242.db2.gz IKUZCNYUCLNCKN-CCEZHUSRSA-N 0 0 310.522 6.587 50 30 DKEARN Cc1ccc2c(c1)/C(=N/c1ccccc1)c1nc3ccccc3nc1-2 ZINC000101255661 563654532 /nfs/dbraw/zinc/65/45/32/563654532.db2.gz QEYPMZALBWGJBW-LNVKXUELSA-N 0 0 321.383 5.088 50 30 DKEARN CCc1ccc(C(=O)C=CNc2cccc(C(F)(F)F)c2)cc1 ZINC000101375543 563655762 /nfs/dbraw/zinc/65/57/62/563655762.db2.gz OEYHFUURCDPZAU-KHPPLWFESA-N 0 0 319.326 5.076 50 30 DKEARN CCCCCCCCN=Nc1nc(-c2ccccc2)cs1 ZINC000101380393 563655718 /nfs/dbraw/zinc/65/57/18/563655718.db2.gz IETLCXONTNNCGL-QGOAFFKASA-N 0 0 301.459 5.568 50 30 DKEARN Cc1cccc(NC=CC(=O)c2ccc(Cl)cc2Cl)c1C ZINC000101412604 563656049 /nfs/dbraw/zinc/65/60/49/563656049.db2.gz ZXPXTCUSJSCYNX-HJWRWDBZSA-N 0 0 320.219 5.419 50 30 DKEARN CCCCCCCCCCc1nc2ccccc2n1CCCC ZINC000101433883 563656018 /nfs/dbraw/zinc/65/60/18/563656018.db2.gz OCCPRLUHCFIPPQ-UHFFFAOYSA-N 0 0 314.517 6.520 50 30 DKEARN CCCCCCCCCCC/C(=N/O)c1ccc(CC)cc1 ZINC000101481333 563962057 /nfs/dbraw/zinc/96/20/57/563962057.db2.gz QBWBCYGNVVJFQP-MRCUWXFGSA-N 0 0 303.490 6.348 50 30 DKEARN Cc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000101490576 563557935 /nfs/dbraw/zinc/55/79/35/563557935.db2.gz PISRJCBGEZXYSZ-UDWIEESQSA-N 0 0 320.348 5.222 50 30 DKEARN COc1ccc(/C=N/c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 ZINC000101495330 563557941 /nfs/dbraw/zinc/55/79/41/563557941.db2.gz SZNPABOVWMGYCD-HZHRSRAPSA-N 0 0 323.480 6.041 50 30 DKEARN CCCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000101727927 563558168 /nfs/dbraw/zinc/55/81/68/563558168.db2.gz IMYVGWYZDWHSMP-UHFFFAOYSA-N 0 0 320.433 5.454 50 30 DKEARN N#Cc1c2c(sc1/N=C/c1cc3ccccc3s1)CCC2 ZINC000101934307 563558625 /nfs/dbraw/zinc/55/86/25/563558625.db2.gz TWRPZQUXXXIFES-VXLYETTFSA-N 0 0 308.431 5.074 50 30 DKEARN CC(C)c1ccc(O)c(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000101961661 256571109 /nfs/dbraw/zinc/57/11/09/256571109.db2.gz RRXYWLLDWZBMIE-CIAFOILYSA-N 0 0 305.377 5.125 50 30 DKEARN CCCCCCCCCCCCc1ccc(NC(C)=O)cc1 ZINC000102054369 563658309 /nfs/dbraw/zinc/65/83/09/563658309.db2.gz UJFNBKYAAHOUMD-UHFFFAOYSA-N 0 0 303.490 6.108 50 30 DKEARN CCCCCCCc1ccc(C(=O)Nc2ccccc2C)cc1 ZINC000102056385 563558601 /nfs/dbraw/zinc/55/86/01/563558601.db2.gz UZCLAQYLGPNDMF-UHFFFAOYSA-N 0 0 309.453 5.760 50 30 DKEARN CCCCCCCCCCCCNC(=O)/C=C/c1ccccc1 ZINC000102300372 256571881 /nfs/dbraw/zinc/57/18/81/256571881.db2.gz VPKCYQSDPRKOHT-ISLYRVAYSA-N 0 0 315.501 5.737 50 30 DKEARN CCCCCCCCCCCC(=O)OC/C=C/c1ccccc1 ZINC000102315560 563962044 /nfs/dbraw/zinc/96/20/44/563962044.db2.gz FHHZWLWUDOEYFV-SAPNQHFASA-N 0 0 316.485 6.164 50 30 DKEARN Clc1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)cc1 ZINC000102424626 256572408 /nfs/dbraw/zinc/57/24/08/256572408.db2.gz CNCDLNPNPMYDLC-CIAFOILYSA-N 0 0 305.764 5.990 50 30 DKEARN Cc1ccc2nc(-c3ccc(/N=C\c4ccc[nH]4)cc3)sc2c1 ZINC000102639435 563661250 /nfs/dbraw/zinc/66/12/50/563661250.db2.gz XZFZACYRRZUGLR-MTJSOVHGSA-N 0 0 317.417 5.350 50 30 DKEARN Oc1ccc(Cl)cc1/C=N\c1ccc2c3c(cccc31)CC2 ZINC000102654667 563661074 /nfs/dbraw/zinc/66/10/74/563661074.db2.gz XNNGDKJXBYDDDO-NHDPSOOVSA-N 0 0 307.780 5.048 50 30 DKEARN CCOc1ccccc1/C=C\C(=O)c1oc2ccc(F)cc2c1C ZINC000102836483 563663459 /nfs/dbraw/zinc/66/34/59/563663459.db2.gz NZXAXURQYMZRJZ-NTMALXAHSA-N 0 0 324.351 5.175 50 30 DKEARN CCCCCCCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000102992945 563560795 /nfs/dbraw/zinc/56/07/95/563560795.db2.gz WICZHWSIBXGQEY-CCLIWJKGSA-N 0 0 305.506 5.068 50 30 DKEARN CCCCCCCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000102992949 563560576 /nfs/dbraw/zinc/56/05/76/563560576.db2.gz WICZHWSIBXGQEY-HWWITLHISA-N 0 0 305.506 5.068 50 30 DKEARN CCCCCCCCCC[C@H](O)c1cc(OC)cc(OC)c1 ZINC000102999299 256574389 /nfs/dbraw/zinc/57/43/89/256574389.db2.gz MMFARULFZUGAFJ-IBGZPJMESA-N 0 0 308.462 5.268 50 30 DKEARN CCCCCCCCCC[C@@H](O)c1cc(OC)cc(OC)c1 ZINC000102999303 563664490 /nfs/dbraw/zinc/66/44/90/563664490.db2.gz MMFARULFZUGAFJ-LJQANCHMSA-N 0 0 308.462 5.268 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000103166682 563560802 /nfs/dbraw/zinc/56/08/02/563560802.db2.gz DIMBTYZUFNUBLH-TVGQLCNQSA-N 0 0 309.409 5.339 50 30 DKEARN C(=N/[C@@H](c1ccccc1)c1cccc2ccccc21)\c1ccccc1 ZINC000103556877 563669352 /nfs/dbraw/zinc/66/93/52/563669352.db2.gz VSYWKRJCCHEEMI-XSICDPOBSA-N 0 0 321.423 6.048 50 30 DKEARN C(=N/[C@H](c1ccccc1)c1cccc2ccccc21)\c1ccccc1 ZINC000103556884 563669324 /nfs/dbraw/zinc/66/93/24/563669324.db2.gz VSYWKRJCCHEEMI-HWEDYNCSSA-N 0 0 321.423 6.048 50 30 DKEARN Cc1ccc(NC(=CC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000103615735 563561152 /nfs/dbraw/zinc/56/11/52/563561152.db2.gz PMGFOBXTODBOKI-LTGZKZEYSA-N 0 0 313.400 5.331 50 30 DKEARN Cc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)s1 ZINC000103724444 563561100 /nfs/dbraw/zinc/56/11/00/563561100.db2.gz GNTWQGIZZRQNAN-UDWIEESQSA-N 0 0 318.401 5.615 50 30 DKEARN Clc1cccc(/C=N/c2ccc(NC3CCCCC3)cc2)c1 ZINC000103748014 563561085 /nfs/dbraw/zinc/56/10/85/563561085.db2.gz XRTAHCRCOZEVNP-KGENOOAVSA-N 0 0 312.844 5.835 50 30 DKEARN Cc1ccc(-c2nc3cc(/N=C/c4ccccc4)ccc3o2)cc1 ZINC000103753862 563561753 /nfs/dbraw/zinc/56/17/53/563561753.db2.gz UQTJJPARMINQOW-HYARGMPZSA-N 0 0 312.372 5.554 50 30 DKEARN Cc1ccc(C(=O)C=C(Nc2ccccc2)c2ccccc2)cc1 ZINC000103841434 563670865 /nfs/dbraw/zinc/67/08/65/563670865.db2.gz SQVBMSBLPYNBJM-LTGZKZEYSA-N 0 0 313.400 5.331 50 30 DKEARN Cc1ccc(C(=O)C=CNc2cc(Cl)ccc2Cl)cc1 ZINC000103848515 563670847 /nfs/dbraw/zinc/67/08/47/563670847.db2.gz LBUATYWOMRHGLB-HJWRWDBZSA-N 0 0 306.192 5.110 50 30 DKEARN O=C1C=C(Nc2ccc(Cl)cc2Cl)C[C@H](c2ccco2)C1 ZINC000104158094 257219096 /nfs/dbraw/zinc/21/90/96/257219096.db2.gz HRXVWWQGQYBLSD-XDTFECJCSA-N 0 0 322.191 5.678 50 30 DKEARN O=C1C=C(Nc2ccc(Cl)cc2Cl)C[C@@H](c2ccco2)C1 ZINC000104158098 257219092 /nfs/dbraw/zinc/21/90/92/257219092.db2.gz HRXVWWQGQYBLSD-MZOMIQGXSA-N 0 0 322.191 5.678 50 30 DKEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(C)cc3)C2)cc1 ZINC000104161389 257219090 /nfs/dbraw/zinc/21/90/90/257219090.db2.gz ATYVCTYUVIQIRS-XMMQZVGTSA-N 0 0 307.393 5.096 50 30 DKEARN COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(C)cc3)C2)cc1 ZINC000104161392 257219085 /nfs/dbraw/zinc/21/90/85/257219085.db2.gz ATYVCTYUVIQIRS-JIQGDJCJSA-N 0 0 307.393 5.096 50 30 DKEARN CCCCCCCCCCOc1ccc(/C=C\[N+](=O)[O-])cc1 ZINC000104207398 257273027 /nfs/dbraw/zinc/27/30/27/257273027.db2.gz PPPOXKGZLFCWTM-PFONDFGASA-N 0 0 305.418 5.454 50 30 DKEARN C(=N\C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)CCC2 ZINC000104224857 257231249 /nfs/dbraw/zinc/23/12/49/257231249.db2.gz FDDPXZIFPZCSTA-ULJHMMPZSA-N 0 0 311.428 5.384 50 30 DKEARN Clc1ccccc1C/N=C\c1cc2ccccc2nc1Cl ZINC000105774239 194125614 /nfs/dbraw/zinc/12/56/14/194125614.db2.gz ZFQCRCNGLYUTKS-JAIQZWGSSA-N 0 0 315.203 5.161 50 30 DKEARN C(#Cc1cccc2ccccc12)/C=C\c1cccc2ccccc12 ZINC000108488925 563688807 /nfs/dbraw/zinc/68/88/07/563688807.db2.gz ANCRGCZAZVMESM-OQYWKCLKSA-N 0 0 304.392 6.058 50 30 DKEARN C(#Cc1ccccc1)/C=C\c1cc2ccccc2c2ccccc12 ZINC000108613598 563688545 /nfs/dbraw/zinc/68/85/45/563688545.db2.gz OTNOXNMRUUSHDL-ACAGNQJTSA-N 0 0 304.392 6.058 50 30 DKEARN C(#Cc1cccc2ccccc12)/C=C\c1ccc2ccccc2c1 ZINC000108705749 563689520 /nfs/dbraw/zinc/68/95/20/563689520.db2.gz UCZSRSODXQRGRZ-QPIMQUGISA-N 0 0 304.392 6.058 50 30 DKEARN CCCCC1=C(Cl)C(=O)[C@@H]1c1cccc2c3ccccc3oc21 ZINC000108807377 563689329 /nfs/dbraw/zinc/68/93/29/563689329.db2.gz GOHYNMZXAZGSTR-KRWDZBQOSA-N 0 0 324.807 5.935 50 30 DKEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000109092507 563690076 /nfs/dbraw/zinc/69/00/76/563690076.db2.gz OFDYXINAKPJSRG-XFXZXTDPSA-N 0 0 320.219 5.500 50 30 DKEARN CCCCCCCCCCCCCCCCOC(=O)[C@H](C)N ZINC000111874495 257215068 /nfs/dbraw/zinc/21/50/68/257215068.db2.gz UCCMBYBOOAOUMZ-SFHVURJKSA-N 0 0 313.526 5.358 50 30 DKEARN CCCCCCCCC(=O)CCCC(=O)Nc1ccc(F)cc1 ZINC000135656348 563594132 /nfs/dbraw/zinc/59/41/32/563594132.db2.gz YLDHSPWSPXAGDR-UHFFFAOYSA-N 0 0 321.436 5.254 50 30 DKEARN CCCCCCCC1CCC(CCc2ccc(C#N)nc2)CC1 ZINC000136431895 563621392 /nfs/dbraw/zinc/62/13/92/563621392.db2.gz HTNYBTSAPUEWTF-UHFFFAOYSA-N 0 0 312.501 6.053 50 30 DKEARN CC(C)[Si](C(C)C)(C(C)C)n1ccc2c1ncc(F)c2C#N ZINC000169794192 563899171 /nfs/dbraw/zinc/89/91/71/563899171.db2.gz KWBSNCOQUZARMS-UHFFFAOYSA-N 0 0 317.484 5.071 50 30 DKEARN O=C(/C=C\c1ccccc1)c1ccc(OCc2ccccc2)cc1 ZINC000199765911 333334734 /nfs/dbraw/zinc/33/47/34/333334734.db2.gz MIISRSIGNASENG-WJDWOHSUSA-N 0 0 314.384 5.162 50 30 DKEARN O=C1/C(=C/c2cccs2)CCC/C1=C\c1ccc(Cl)cc1 ZINC000211001865 563785156 /nfs/dbraw/zinc/78/51/56/563785156.db2.gz YDLJESKYHHYKLB-LCPPQYOVSA-N 0 0 314.837 5.622 50 30 DKEARN O=C(/C=C\c1ccc(Cl)cc1)/C=C\c1cccc(Cl)c1 ZINC000211071217 563790047 /nfs/dbraw/zinc/79/00/47/563790047.db2.gz FFAVSRTVVZFMFU-SQXCDDPUSA-N 0 0 303.188 5.289 50 30 DKEARN O=C(/C=C/c1cccc(Cl)c1)/C=C\c1ccc(Cl)cc1 ZINC000211071249 563789806 /nfs/dbraw/zinc/78/98/06/563789806.db2.gz FFAVSRTVVZFMFU-NAKBGQTNSA-N 0 0 303.188 5.289 50 30 DKEARN O=C(/C=C/c1ccc(Cl)cc1)/C=C\c1cccc(Cl)c1 ZINC000211071278 563789589 /nfs/dbraw/zinc/78/95/89/563789589.db2.gz FFAVSRTVVZFMFU-QZTBCQRESA-N 0 0 303.188 5.289 50 30 DKEARN C[C@@H]1CCC(N=Nc2nc(-c3ccc(Cl)cc3)cs2)C1 ZINC000213752746 563915198 /nfs/dbraw/zinc/91/51/98/563915198.db2.gz FDFJAFXMIJWFOL-BPLQLKKBSA-N 0 0 305.834 5.051 50 30 in-vitro DKEARN C[C@H]1CCC(N=Nc2nc(-c3ccc(Cl)cc3)cs2)C1 ZINC000213752808 563506858 /nfs/dbraw/zinc/50/68/58/563506858.db2.gz FDFJAFXMIJWFOL-LNLNWCRDSA-N 0 0 305.834 5.051 50 30 in-vitro DKEARN CCCCCC/C=C\[C@H](NC(=O)C(F)(F)F)C1CCCCC1 ZINC000214989668 563920804 /nfs/dbraw/zinc/92/08/04/563920804.db2.gz SSGXICUYACVZAB-WVUXNXBLSA-N 0 0 319.411 5.140 50 30 DKEARN CCCCCC/C=C\[C@@H](NC(=O)C(F)(F)F)C1CCCCC1 ZINC000214989717 563920783 /nfs/dbraw/zinc/92/07/83/563920783.db2.gz SSGXICUYACVZAB-VSKPTYQZSA-N 0 0 319.411 5.140 50 30 DKEARN C=C1C[C@H](C(C)(C)C)CC[C@@H]1CC1=CCC[C@@H](C(C)(C)C)C1 ZINC000216509574 336224916 /nfs/dbraw/zinc/22/49/16/336224916.db2.gz SXQFLUWSDWZUOG-VAMGGRTRSA-N 0 0 302.546 7.168 50 30 DKEARN C=C1C[C@H](C(C)(C)C)CC[C@H]1CC1=CCC[C@@H](C(C)(C)C)C1 ZINC000216509625 336224899 /nfs/dbraw/zinc/22/48/99/336224899.db2.gz SXQFLUWSDWZUOG-XUVXKRRUSA-N 0 0 302.546 7.168 50 30 DKEARN O=C1C(=C2SCCCS2)CCC/C1=C\c1ccc(F)cc1 ZINC000221275689 563723434 /nfs/dbraw/zinc/72/34/34/563723434.db2.gz IKXNLLJCZVWINM-ACCUITESSA-N 0 0 320.454 5.044 50 30 DKEARN Cc1cc2sc(=NN=C3CCCc4ccccc43)[nH]c2c(C)c1 ZINC000223246570 563732920 /nfs/dbraw/zinc/73/29/20/563732920.db2.gz UEEAGCQGMFFQIH-LTGZKZEYSA-N 0 0 321.449 5.066 50 30 DKEARN O=C1C(=C2SCCCS2)CCC/C1=C/c1ccc(F)cc1 ZINC000230169617 563941976 /nfs/dbraw/zinc/94/19/76/563941976.db2.gz IKXNLLJCZVWINM-QBFSEMIESA-N 0 0 320.454 5.044 50 30 DKEARN CCCSc1nc2c(c(-c3ccc(C)cc3)c1C#N)CCCC2 ZINC000230510193 563797509 /nfs/dbraw/zinc/79/75/09/563797509.db2.gz ZKNYIOWLKVRVEJ-UHFFFAOYSA-N 0 0 322.477 5.310 50 30 DKEARN C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 ZINC000245189210 202512958 /nfs/dbraw/zinc/51/29/58/202512958.db2.gz ALFLDQIYGBNZCO-GARHLSDISA-N 0 0 304.424 6.231 50 30 DKEARN CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)CC1 ZINC000245204523 563952100 /nfs/dbraw/zinc/95/21/00/563952100.db2.gz CRCASZFDSWMENA-UAPYVXQJSA-N 0 0 303.449 6.299 50 30 DKEARN N#Cc1c2c(sc1N=Cc1c(Cl)cccc1Cl)CCC2 ZINC000245228843 563952167 /nfs/dbraw/zinc/95/21/67/563952167.db2.gz GXZHPUFPTBGANZ-UHFFFAOYSA-N 0 0 321.232 5.166 50 30 DKEARN N#Cc1c2c(sc1N=Cc1cccc3ccccc13)CCCC2 ZINC000245229402 563952178 /nfs/dbraw/zinc/95/21/78/563952178.db2.gz WVRFKFNQVMKOPK-UHFFFAOYSA-N 0 0 316.429 5.402 50 30 DKEARN CC(C)c1ccc(C=Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000245229459 563952232 /nfs/dbraw/zinc/95/22/32/563952232.db2.gz YFWNNPQWTMCUCT-UHFFFAOYSA-N 0 0 308.450 5.373 50 30 DKEARN C[C@H]1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000245264564 563952294 /nfs/dbraw/zinc/95/22/94/563952294.db2.gz CZTLNKDRDKKKGJ-TYTLWMJMSA-N 0 0 300.448 5.276 50 30 DKEARN C[C@@H]1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000245264565 563952439 /nfs/dbraw/zinc/95/24/39/563952439.db2.gz CZTLNKDRDKKKGJ-VKZJCXAPSA-N 0 0 300.448 5.276 50 30 DKEARN Cc1cccc(/C=C2\C[C@H](C)C/C(=C/c3cccc(C)c3)C2=O)c1 ZINC000245264570 563952388 /nfs/dbraw/zinc/95/23/88/563952388.db2.gz DBBGGMCVJOAHAD-FEUMLFTPSA-N 0 0 316.444 5.769 50 30 DKEARN Cc1cccc(/C=C2\C[C@@H](C)C/C(=C/c3cccc(C)c3)C2=O)c1 ZINC000245264571 563952335 /nfs/dbraw/zinc/95/23/35/563952335.db2.gz DBBGGMCVJOAHAD-SNLUFJLXSA-N 0 0 316.444 5.769 50 30 DKEARN CC(C)(C)[C@@H]1C/C(=C\c2ccco2)C(=O)/C(=C\c2ccco2)C1 ZINC000245310289 563952523 /nfs/dbraw/zinc/95/25/23/563952523.db2.gz IALQBQOSFNCQSO-OEYDXYMWSA-N 0 0 310.393 5.365 50 30 DKEARN CC(C)(C)[C@H]1C/C(=C\c2ccco2)C(=O)/C(=C\c2ccco2)C1 ZINC000245310290 563952519 /nfs/dbraw/zinc/95/25/19/563952519.db2.gz IALQBQOSFNCQSO-YNFGUSTMSA-N 0 0 310.393 5.365 50 30 DKEARN CC[C@H]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000245311016 563952521 /nfs/dbraw/zinc/95/25/21/563952521.db2.gz LMHGGAQGTONEPF-RTZVLPBPSA-N 0 0 302.417 5.543 50 30 DKEARN CC[C@@H]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000245311017 563952534 /nfs/dbraw/zinc/95/25/34/563952534.db2.gz LMHGGAQGTONEPF-UNDQBAIOSA-N 0 0 302.417 5.543 50 30 DKEARN CC[C@@H]1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000245312303 563952501 /nfs/dbraw/zinc/95/25/01/563952501.db2.gz TVRQQLBTOYAMMD-FPEDAYMGSA-N 0 0 314.475 5.666 50 30 aggregator DKEARN CC[C@H]1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000245312304 563952545 /nfs/dbraw/zinc/95/25/45/563952545.db2.gz TVRQQLBTOYAMMD-SWGFEDQBSA-N 0 0 314.475 5.666 50 30 aggregator DKEARN C[C@H]1C/C(=C\c2ccccc2F)C(=O)/C(=C\c2ccccc2F)C1 ZINC000245312787 256607021 /nfs/dbraw/zinc/60/70/21/256607021.db2.gz XAFUACCGKZJENE-BXYYLCOUSA-N 0 0 324.370 5.431 50 30 DKEARN C=CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1 ZINC000248161505 563925854 /nfs/dbraw/zinc/92/58/54/563925854.db2.gz OXPUOKDPOMJNKA-GUJRETQESA-N 0 0 310.525 7.041 50 30 DKEARN Oc1ccc2ccccc2c1C=Nc1ccc(Cl)cc1Cl ZINC000252438253 563914924 /nfs/dbraw/zinc/91/49/24/563914924.db2.gz MTRUHQDIVVUTJS-UHFFFAOYSA-N 0 0 316.187 5.603 50 30 DKEARN Cc1cc(C)c(C=Nc2ccc(Nc3ccccc3)cc2)c(C)c1 ZINC000252459863 563915188 /nfs/dbraw/zinc/91/51/88/563915188.db2.gz AAOYAXWQKQXTAC-UHFFFAOYSA-N 0 0 314.432 6.106 50 30 DKEARN CCn1c2ccccc2c2cc(C=Nc3ccc(C#N)cc3)ccc21 ZINC000252460103 563915199 /nfs/dbraw/zinc/91/51/99/563915199.db2.gz BQTASUJFTOGCCD-UHFFFAOYSA-N 0 0 323.399 5.437 50 30 DKEARN CCCC(=O)Nc1ccc(N=Cc2ccc(C(C)C)cc2)cc1 ZINC000252460127 563915119 /nfs/dbraw/zinc/91/51/19/563915119.db2.gz BXCGSESLEFRMAW-UHFFFAOYSA-N 0 0 308.425 5.299 50 30 DKEARN Clc1cccc(C=Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000252460155 563915156 /nfs/dbraw/zinc/91/51/56/563915156.db2.gz CCBYKKLSEFQIIG-UHFFFAOYSA-N 0 0 306.796 5.834 50 30 DKEARN CCOc1ccc(C=Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000252460186 563915192 /nfs/dbraw/zinc/91/51/92/563915192.db2.gz CJWWHZALLIQIJA-UHFFFAOYSA-N 0 0 317.388 5.628 50 30 DKEARN CCN(CC)c1ccc(N=Cc2c(C)[nH]c3ccccc23)cc1 ZINC000252460213 563915096 /nfs/dbraw/zinc/91/50/96/563915096.db2.gz CQKLVJYDMLDRIW-UHFFFAOYSA-N 0 0 305.425 5.073 50 30 DKEARN O=[N+]([O-])c1cccc(C=Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000252460391 563915056 /nfs/dbraw/zinc/91/50/56/563915056.db2.gz DZCBYRPPMXRXFW-UHFFFAOYSA-N 0 0 317.348 5.089 50 30 DKEARN Cc1sc(N=NC=CCc2ccccc2)nc1-c1ccccc1 ZINC000252460557 563915189 /nfs/dbraw/zinc/91/51/89/563915189.db2.gz GGZSZJTUSVPRCE-IVZSBRTFSA-N 0 0 319.433 5.230 50 30 DKEARN Cc1sc(N=NC=CCc2ccccc2)nc1-c1ccccc1 ZINC000252460558 563915197 /nfs/dbraw/zinc/91/51/97/563915197.db2.gz GGZSZJTUSVPRCE-YBWZPROESA-N 0 0 319.433 5.230 50 30 DKEARN CCN(CC)c1ccc(C=Nc2ccc(Cl)cc2Cl)cc1 ZINC000252460626 563915040 /nfs/dbraw/zinc/91/50/40/563915040.db2.gz GXFIIQQJBNWWLP-UHFFFAOYSA-N 0 0 321.251 5.590 50 30 DKEARN O=[N+]([O-])c1ccc(C=Nc2ccc(Nc3ccccc3)cc2)cc1 ZINC000252460634 563915202 /nfs/dbraw/zinc/91/52/02/563915202.db2.gz GYZVQGLUUUNHAT-UHFFFAOYSA-N 0 0 317.348 5.089 50 30 DKEARN Clc1ccc(C=Nc2ccc(Nc3ccccc3)cc2)cc1 ZINC000252460683 563915039 /nfs/dbraw/zinc/91/50/39/563915039.db2.gz HJXJEJOFDNJFLI-UHFFFAOYSA-N 0 0 306.796 5.834 50 30 DKEARN CCCC(=O)Nc1ccc(N=Cc2cccc3ccccc23)cc1 ZINC000252460764 563915210 /nfs/dbraw/zinc/91/52/10/563915210.db2.gz HZIRLEAOOTZCNS-UHFFFAOYSA-N 0 0 316.404 5.329 50 30 DKEARN CCN(CC)c1ccc(N=Cc2ccc3ccccc3c2)cc1 ZINC000252460776 563915233 /nfs/dbraw/zinc/91/52/33/563915233.db2.gz ICVRCDQTLZGJFY-UHFFFAOYSA-N 0 0 302.421 5.437 50 30 DKEARN CCN(CC)c1ccc(N=Cc2cccc(Cl)c2Cl)cc1 ZINC000252460957 563915200 /nfs/dbraw/zinc/91/52/00/563915200.db2.gz JLLMTTIEOVGNLL-UHFFFAOYSA-N 0 0 321.251 5.590 50 30 DKEARN Cc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)cc1F ZINC000252460968 563915101 /nfs/dbraw/zinc/91/51/01/563915101.db2.gz JNSHYKBHKBJMLI-UHFFFAOYSA-N 0 0 319.379 5.464 50 30 DKEARN Cc1ccc(N=Cc2ccccc2OCc2ccccc2)c(O)c1 ZINC000252461034 563915223 /nfs/dbraw/zinc/91/52/23/563915223.db2.gz KAUDRZWNJVWMDN-UHFFFAOYSA-N 0 0 317.388 5.030 50 30 DKEARN O=C(c1ccccc1)c1ccccc1N=Cc1c[nH]c2ccccc12 ZINC000252461085 563915174 /nfs/dbraw/zinc/91/51/74/563915174.db2.gz KJEQWBYLLJNZAJ-UHFFFAOYSA-N 0 0 324.383 5.150 50 30 DKEARN Cc1c(Cl)cccc1N=Cc1ccc(Br)s1 ZINC000252461124 563915219 /nfs/dbraw/zinc/91/52/19/563915219.db2.gz KSMBYCYPEOBNER-UHFFFAOYSA-N 0 0 314.635 5.223 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)C(=NOC(=O)c1cccc3ccccc31)C2 ZINC000252461283 563915208 /nfs/dbraw/zinc/91/52/08/563915208.db2.gz LULYCGDWRJMHSB-YCRPNKLZSA-N 0 0 321.420 5.199 50 30 DKEARN CSc1ccc(C=Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000252461434 563915220 /nfs/dbraw/zinc/91/52/20/563915220.db2.gz MIVDFDQDGWBWGK-UHFFFAOYSA-N 0 0 311.328 5.058 50 30 DKEARN CCCCCC(=NOC(=O)c1cccc(C)c1)c1ccccc1 ZINC000252461473 563915320 /nfs/dbraw/zinc/91/53/20/563915320.db2.gz MSHGVLKLGXPRSE-UHFFFAOYSA-N 0 0 309.409 5.136 50 30 DKEARN Cc1cc(C)cc(N=Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000252461616 563915342 /nfs/dbraw/zinc/91/53/42/563915342.db2.gz NBAWQEQEEIJWJI-UHFFFAOYSA-N 0 0 315.416 5.633 50 30 DKEARN COc1ccc(N=Cc2ccccc2OCc2ccccc2)cc1 ZINC000252461931 563915203 /nfs/dbraw/zinc/91/52/03/563915203.db2.gz OIBCEGGBDUQASW-UHFFFAOYSA-N 0 0 317.388 5.025 50 30 DKEARN C(=Nc1cccc2c(N=Cc3ccco3)cccc12)c1ccco1 ZINC000252462099 563915309 /nfs/dbraw/zinc/91/53/09/563915309.db2.gz PRXNXMIGZLMOBX-UHFFFAOYSA-N 0 0 314.344 5.527 50 30 DKEARN Cc1ccccc1-c1nc2cc(N=Cc3cccs3)ccc2o1 ZINC000252462152 563915379 /nfs/dbraw/zinc/91/53/79/563915379.db2.gz QGAKLLJNZRUHOW-UHFFFAOYSA-N 0 0 318.401 5.615 50 30 DKEARN O=[N+]([O-])c1ccccc1C=Nc1ccc(Nc2ccccc2)cc1 ZINC000252462197 563915388 /nfs/dbraw/zinc/91/53/88/563915388.db2.gz QOPUYIUEEZLGKO-UHFFFAOYSA-N 0 0 317.348 5.089 50 30 DKEARN C(=Nc1ccc(Nc2ccccc2)cc1)c1c[nH]c2ccccc12 ZINC000252462251 563915369 /nfs/dbraw/zinc/91/53/69/563915369.db2.gz RABDWGSNXGVLOI-UHFFFAOYSA-N 0 0 311.388 5.662 50 30 DKEARN O=[N+]([O-])c1cc(N=Cc2ccc3ccccc3c2)ccc1Cl ZINC000252462353 563915347 /nfs/dbraw/zinc/91/53/47/563915347.db2.gz RSPHWDGUZHZIFE-UHFFFAOYSA-N 0 0 310.740 5.152 50 30 DKEARN Cc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)c(C)c1 ZINC000252462393 563915288 /nfs/dbraw/zinc/91/52/88/563915288.db2.gz RYPUFGIUANEAGS-UHFFFAOYSA-N 0 0 315.416 5.633 50 30 DKEARN O=[N+]([O-])c1cccc(C=Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000252462501 563915286 /nfs/dbraw/zinc/91/52/86/563915286.db2.gz STULDEFDOODCSZ-UHFFFAOYSA-N 0 0 318.332 5.138 50 30 DKEARN COc1ccc(C=Nc2ccc(Nc3ccccc3)cc2)cc1 ZINC000252462641 563915331 /nfs/dbraw/zinc/91/53/31/563915331.db2.gz UZHJNCXBIFZONK-UHFFFAOYSA-N 0 0 302.377 5.189 50 30 DKEARN Cc1cc(C)cc(N=Cc2cccc(OCc3ccccc3)c2)c1 ZINC000252462886 563915302 /nfs/dbraw/zinc/91/53/02/563915302.db2.gz XBUICWZIJJHGTM-UHFFFAOYSA-N 0 0 315.416 5.633 50 30 DKEARN Cc1ccc(N=Cc2cccc(OCc3ccccc3)c2)c(C)c1 ZINC000252462994 563915305 /nfs/dbraw/zinc/91/53/05/563915305.db2.gz YBIOOJKMDAQQME-UHFFFAOYSA-N 0 0 315.416 5.633 50 30 DKEARN O=[N+]([O-])c1ccc(C=Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000252463167 563915308 /nfs/dbraw/zinc/91/53/08/563915308.db2.gz ZJARLKAFNKOPSF-UHFFFAOYSA-N 0 0 324.361 5.199 50 30 DKEARN CCC(=O)Nc1ccc(N=Cc2c(Cl)cccc2Cl)cc1 ZINC000252463171 563915318 /nfs/dbraw/zinc/91/53/18/563915318.db2.gz ZJQBOYXJMMRJFS-UHFFFAOYSA-N 0 0 321.207 5.093 50 30 DKEARN Cc1sc(N=NC(C)c2ccc(C)cc2)nc1-c1ccccc1 ZINC000252463172 563915334 /nfs/dbraw/zinc/91/53/34/563915334.db2.gz ZKFZKWDJBKHZSR-UHFFFAOYSA-N 0 0 321.449 5.263 50 30 DKEARN Oc1ccc2ccccc2c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000252463693 563915337 /nfs/dbraw/zinc/91/53/37/563915337.db2.gz SFMATYCRGKODHP-UHFFFAOYSA-N 0 0 316.187 5.603 50 30 DKEARN ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1 ZINC000252495446 563925860 /nfs/dbraw/zinc/92/58/60/563925860.db2.gz OQLQDSZUBLCILN-GHFXUULHSA-N 0 0 322.839 6.062 50 30 DKEARN ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1 ZINC000252495447 563925852 /nfs/dbraw/zinc/92/58/52/563925852.db2.gz OQLQDSZUBLCILN-IZYNRVRGSA-N 0 0 322.839 6.062 50 30 DKEARN Cc1csc(N=Cc2c3ccccc3cc3ccccc32)n1 ZINC000252589373 563917233 /nfs/dbraw/zinc/91/72/33/563917233.db2.gz AJWBNUABFSAIJF-UHFFFAOYSA-N 0 0 302.402 5.509 50 30 DKEARN Cc1ccc(N=Cc2c(O)cc(C)c(Cl)c2C)cc1Cl ZINC000252589389 563917171 /nfs/dbraw/zinc/91/71/71/563917171.db2.gz AKFOQEDEXCTHQQ-UHFFFAOYSA-N 0 0 308.208 5.375 50 30 DKEARN CSc1nc2ccc(N=Cc3cccc(Cl)c3)cc2s1 ZINC000252590639 563917190 /nfs/dbraw/zinc/91/71/90/563917190.db2.gz AUATUVRJLKKLCB-UHFFFAOYSA-N 0 0 318.854 5.422 50 30 DKEARN ON=C(CCCCCCC(=NO)c1ccccc1)c1ccccc1 ZINC000252592255 563917377 /nfs/dbraw/zinc/91/73/77/563917377.db2.gz BEFLIAHHHDUGST-UHFFFAOYSA-N 0 0 324.424 5.084 50 30 DKEARN CC(CC(C)=Nc1c(C)cccc1C)=Nc1c(C)cccc1C ZINC000252595862 563917370 /nfs/dbraw/zinc/91/73/70/563917370.db2.gz CEMJTVILRPHFPF-UHFFFAOYSA-N 0 0 306.453 6.195 50 30 DKEARN C(C=Nc1cccc2ccccc21)=Nc1cccc2ccccc21 ZINC000252596231 563917337 /nfs/dbraw/zinc/91/73/37/563917337.db2.gz CHLPEQPPBBQBRO-UHFFFAOYSA-N 0 0 308.384 6.098 50 30 DKEARN Cc1[nH]c2ccccc2c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000252597059 563917363 /nfs/dbraw/zinc/91/73/63/563917363.db2.gz CONUYVVNFFHZFN-UHFFFAOYSA-N 0 0 319.433 5.039 50 30 DKEARN Fc1ccc(C=Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000252597486 563917401 /nfs/dbraw/zinc/91/74/01/563917401.db2.gz CRJJQBUUIQSGTK-UHFFFAOYSA-N 0 0 316.335 5.385 50 30 DKEARN Cc1ccc(C=Nc2ccc3oc(-c4ccccc4)nc3c2)s1 ZINC000252598721 563917351 /nfs/dbraw/zinc/91/73/51/563917351.db2.gz DCQVXWLCCXORRV-UHFFFAOYSA-N 0 0 318.401 5.615 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000252599402 563917419 /nfs/dbraw/zinc/91/74/19/563917419.db2.gz DIMBTYZUFNUBLH-DKSPMQLDSA-N 0 0 309.409 5.339 50 30 DKEARN CCCCc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000252599403 563917427 /nfs/dbraw/zinc/91/74/27/563917427.db2.gz DIMBTYZUFNUBLH-WVMGNHETSA-N 0 0 309.409 5.339 50 30 DKEARN CSc1nc2ccc(N=Cc3ccc(Cl)cc3)cc2s1 ZINC000252601948 563917551 /nfs/dbraw/zinc/91/75/51/563917551.db2.gz FELHUCAYAVGFCL-UHFFFAOYSA-N 0 0 318.854 5.422 50 30 DKEARN CC(=Nc1sc2c(c1C#N)CCCC2)c1cc(C)c(C)cc1C ZINC000252602734 563917570 /nfs/dbraw/zinc/91/75/70/563917570.db2.gz FKFHNXLPCBKIIA-UHFFFAOYSA-N 0 0 322.477 5.565 50 30 DKEARN CCCCCn1c2ccccc2nc1N=Cc1ccc(F)cc1 ZINC000252602890 563917494 /nfs/dbraw/zinc/91/74/94/563917494.db2.gz FLSBBAYUAPUYIC-UHFFFAOYSA-N 0 0 309.388 5.116 50 30 DKEARN Cc1n[nH]c(C)c1Sc1ccccc1N=Cc1ccc(C)cc1 ZINC000252604345 563917502 /nfs/dbraw/zinc/91/75/02/563917502.db2.gz FYXMQJHUYVZULP-UHFFFAOYSA-N 0 0 321.449 5.237 50 30 DKEARN Cc1ccc(O)c(C=Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000252604819 563917534 /nfs/dbraw/zinc/91/75/34/563917534.db2.gz GDSMNOVUIVCRSL-UHFFFAOYSA-N 0 0 302.377 5.195 50 30 DKEARN CCn1c2ccccc2c2cc(C=Nc3ccc(F)cc3)ccc21 ZINC000252605121 563917555 /nfs/dbraw/zinc/91/75/55/563917555.db2.gz GFYLWPOKNGJBTA-UHFFFAOYSA-N 0 0 316.379 5.704 50 30 DKEARN Cc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)c(O)c1 ZINC000252605810 563917558 /nfs/dbraw/zinc/91/75/58/563917558.db2.gz GMLONJAXLBSQDB-UHFFFAOYSA-N 0 0 317.388 5.030 50 30 DKEARN Cc1ccc(C=Nc2cccc(-c3nc4ccccc4o3)c2)s1 ZINC000252605869 563917506 /nfs/dbraw/zinc/91/75/06/563917506.db2.gz GNTWQGIZZRQNAN-UHFFFAOYSA-N 0 0 318.401 5.615 50 30 DKEARN CC(=NN=C(c1ccccc1)c1ccccc1)c1cccs1 ZINC000252609554 563917706 /nfs/dbraw/zinc/91/77/06/563917706.db2.gz HULVSJVSDJNHLL-UHFFFAOYSA-N 0 0 304.418 5.010 50 30 DKEARN Fc1ccc(C=Nc2cccc(-c3nc4ccccc4o3)c2)cc1 ZINC000252612228 563917932 /nfs/dbraw/zinc/91/79/32/563917932.db2.gz IQPJAPUSGNNBTR-UHFFFAOYSA-N 0 0 316.335 5.385 50 30 DKEARN c1ccc(N=C2S/C(=N/C3CCCC3)C3=C2CCCC3)cc1 ZINC000252612956 563917871 /nfs/dbraw/zinc/91/78/71/563917871.db2.gz IXUZGNMUJYCDGP-UCVCRTJZSA-N 0 0 310.466 5.675 50 30 DKEARN c1ccc(N=C2S/C(=N\C3CCCC3)C3=C2CCCC3)cc1 ZINC000252612957 563917835 /nfs/dbraw/zinc/91/78/35/563917835.db2.gz IXUZGNMUJYCDGP-ZAQCFQLDSA-N 0 0 310.466 5.675 50 30 DKEARN CN(C)c1ccc(C=Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000252615132 563917862 /nfs/dbraw/zinc/91/78/62/563917862.db2.gz JPHLYBXHBAHXIZ-UHFFFAOYSA-N 0 0 300.405 5.170 50 30 DKEARN CC(=Nc1sc2c(c1C#N)CCCC2)c1ccc(Cl)cc1 ZINC000252617273 563918029 /nfs/dbraw/zinc/91/80/29/563918029.db2.gz KPNPFLWMTXFIDU-UHFFFAOYSA-N 0 0 314.841 5.293 50 30 DKEARN CC(=NN=c1[nH]c2ccccc2s1)c1ccc2ccccc2c1 ZINC000252618170 563918043 /nfs/dbraw/zinc/91/80/43/563918043.db2.gz LEPLXYCVJIMSSP-UHFFFAOYSA-N 0 0 317.417 5.286 50 30 DKEARN CC(C)(C)n1cnc2cc(N=Cc3ccc(Cl)cc3)ccc21 ZINC000252618937 563918007 /nfs/dbraw/zinc/91/80/07/563918007.db2.gz LKYVSIOELCFXPH-UHFFFAOYSA-N 0 0 311.816 5.195 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)C(=NN=Cc1ccc(Cl)cc1Cl)C2 ZINC000252621511 563918865 /nfs/dbraw/zinc/91/88/65/563918865.db2.gz NAFPDVNYVQKEFO-YVEFUNNKSA-N 0 0 323.267 5.615 50 30 DKEARN CC(C)(C)c1ccc(O)c(N=C/C=C\c2ccc([N+](=O)[O-])cc2)c1 ZINC000252621997 563610982 /nfs/dbraw/zinc/61/09/82/563610982.db2.gz NMCSXHZHGHKSNX-JUGRMXGOSA-N 0 0 324.380 5.014 50 30 DKEARN CC(C)(C)c1ccc(O)c(N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000252621998 563918969 /nfs/dbraw/zinc/91/89/69/563918969.db2.gz NMCSXHZHGHKSNX-UWNLQHNTSA-N 0 0 324.380 5.014 50 30 DKEARN Fc1ccc(C=Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000252622313 563925838 /nfs/dbraw/zinc/92/58/38/563925838.db2.gz NSJIMFUMTKFPLO-UHFFFAOYSA-N 0 0 301.670 5.249 50 30 DKEARN Oc1c(C=Nc2ccc3ncccc3c2)cccc1-c1ccccc1 ZINC000252623670 563919139 /nfs/dbraw/zinc/91/91/39/563919139.db2.gz OWTNESVVPMCUEF-UHFFFAOYSA-N 0 0 324.383 5.358 50 30 DKEARN Cc1cc(C=Nc2ccc(C)c(C)c2)c(C)n1-c1ccc(C)cc1 ZINC000252624091 563919181 /nfs/dbraw/zinc/91/91/81/563919181.db2.gz PGCMHMNEMYNRGK-UHFFFAOYSA-N 0 0 316.448 5.770 50 30 DKEARN Cc1ccc(C)c(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000252624197 563919072 /nfs/dbraw/zinc/91/90/72/563919072.db2.gz PISRJCBGEZXYSZ-UHFFFAOYSA-N 0 0 320.348 5.222 50 30 DKEARN CC1(C)[C@H]2CC[C@]1(C)C(=NOCc1cccc3ccccc31)C2 ZINC000252625083 563919284 /nfs/dbraw/zinc/91/92/84/563919284.db2.gz QCPDHEXLIZMSSN-LAUBAEHRSA-N 0 0 307.437 5.559 50 30 DKEARN CC(=NN=C(C)c1cc(C)c(C)cc1C)c1cc(C)c(C)cc1C ZINC000252626718 563919534 /nfs/dbraw/zinc/91/95/34/563919534.db2.gz REISYDLTSZBSOQ-UHFFFAOYSA-N 0 0 320.480 5.770 50 30 DKEARN CCCCOc1cccc(N=Cc2c(O)ccc3ccccc32)c1 ZINC000252627549 563919528 /nfs/dbraw/zinc/91/95/28/563919528.db2.gz RWSZWVIBCHWVBR-UHFFFAOYSA-N 0 0 319.404 5.475 50 30 DKEARN N#Cc1c2c(sc1N=Cc1cc3ccccc3s1)CCC2 ZINC000252629008 563919485 /nfs/dbraw/zinc/91/94/85/563919485.db2.gz TWRPZQUXXXIFES-UHFFFAOYSA-N 0 0 308.431 5.074 50 30 DKEARN CCc1cccc(CC)c1N=Cc1ccccc1Br ZINC000252629734 563919522 /nfs/dbraw/zinc/91/95/22/563919522.db2.gz UMMSSXVORGCFIQ-UHFFFAOYSA-N 0 0 316.242 5.325 50 30 DKEARN Cc1ccc(-c2nc3cc(N=Cc4ccccc4)ccc3o2)cc1 ZINC000252629944 563919480 /nfs/dbraw/zinc/91/94/80/563919480.db2.gz UQTJJPARMINQOW-UHFFFAOYSA-N 0 0 312.372 5.554 50 30 DKEARN CC(=Nc1sc2c(c1C#N)CCCC2)c1ccc(Cl)s1 ZINC000252630227 563919671 /nfs/dbraw/zinc/91/96/71/563919671.db2.gz UXJIVXQUAZRRKW-UHFFFAOYSA-N 0 0 320.870 5.354 50 30 DKEARN Brc1cccc(C=Nc2cccc3ccccc32)c1 ZINC000252631087 563920007 /nfs/dbraw/zinc/92/00/07/563920007.db2.gz VHWRINQXVDRSES-UHFFFAOYSA-N 0 0 310.194 5.353 50 30 DKEARN Cc1cnc2c(c1)C(=Nc1cccc3ccccc31)c1ccccc1-2 ZINC000252635009 563920249 /nfs/dbraw/zinc/92/02/49/563920249.db2.gz WTDZHRKHZOXZGY-UHFFFAOYSA-N 0 0 320.395 5.693 50 30 DKEARN CC(=NN=C(C)c1ccc(-c2ccccc2)cc1)c1ccccc1 ZINC000252635572 563920263 /nfs/dbraw/zinc/92/02/63/563920263.db2.gz WYZCRZBXPRVTGJ-UHFFFAOYSA-N 0 0 312.416 5.587 50 30 DKEARN Clc1ccc(C=Nc2ccc3c(c2)[nH]c2ccccc23)cc1 ZINC000252636152 563920252 /nfs/dbraw/zinc/92/02/52/563920252.db2.gz XFIYCSJXXBHJSK-UHFFFAOYSA-N 0 0 304.780 5.725 50 30 DKEARN Clc1cccc(C=Nc2ccc(NC3CCCCC3)cc2)c1 ZINC000252637309 563920303 /nfs/dbraw/zinc/92/03/03/563920303.db2.gz XRTAHCRCOZEVNP-UHFFFAOYSA-N 0 0 312.844 5.835 50 30 DKEARN Fc1cccc(C=Nc2cccc3oc(-c4ccccc4)nc32)c1 ZINC000252637385 563920293 /nfs/dbraw/zinc/92/02/93/563920293.db2.gz XSOFEKPEFWORGA-UHFFFAOYSA-N 0 0 316.335 5.385 50 30 DKEARN Cc1ccc2nc(-c3ccc(N=Cc4ccc[nH]4)cc3)sc2c1 ZINC000252638090 563920304 /nfs/dbraw/zinc/92/03/04/563920304.db2.gz XZFZACYRRZUGLR-UHFFFAOYSA-N 0 0 317.417 5.350 50 30 DKEARN CC(C)CC(=O)Nc1ccc(N=Cc2ccc(C(C)C)cc2)cc1 ZINC000252642961 568421126 /nfs/dbraw/zinc/42/11/26/568421126.db2.gz ZRZXLFBBBFUNAT-UHFFFAOYSA-N 0 0 322.452 5.545 50 30 DKEARN C=CCn1c(-c2ccccc2)csc1=Nc1cccc(C)c1C ZINC000252671619 563920356 /nfs/dbraw/zinc/92/03/56/563920356.db2.gz NTZXLOSIIIFMFO-UHFFFAOYSA-N 0 0 320.461 5.252 50 30 DKEARN C[C@H]1C/C(=C\c2ccsc2)C(=O)/C(=C\c2ccsc2)C1 ZINC000253390291 563924967 /nfs/dbraw/zinc/92/49/67/563924967.db2.gz AEJUOGPJFWDBOL-FXUPPKSJSA-N 0 0 300.448 5.276 50 30 DKEARN C[C@@H]1C/C(=C\c2ccsc2)C(=O)/C(=C\c2ccsc2)C1 ZINC000253390296 563924962 /nfs/dbraw/zinc/92/49/62/563924962.db2.gz AEJUOGPJFWDBOL-HWGZDBTHSA-N 0 0 300.448 5.276 50 30 DKEARN C=C1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@]4(C)CC[C@@H]3[C@]2(C)C1 ZINC000253497694 563925811 /nfs/dbraw/zinc/92/58/11/563925811.db2.gz FVJXBCXBXDSKNP-RQMSYUQLSA-N 0 0 302.502 5.336 50 30 DKEARN C=C1CC[C@@H]2CC[C@H]3[C@H]4CC[C@](C)(O)[C@]4(C)CC[C@@H]3[C@]2(C)C1 ZINC000253497695 202896278 /nfs/dbraw/zinc/89/62/78/202896278.db2.gz FVJXBCXBXDSKNP-UOZQCWKMSA-N 0 0 302.502 5.336 50 30 DKEARN C=C1CC[C@@H]2CC[C@H]3[C@H]4CC[C@](C)(O)[C@]4(C)CC[C@@H]3[C@@]2(C)C1 ZINC000253497696 563925831 /nfs/dbraw/zinc/92/58/31/563925831.db2.gz FVJXBCXBXDSKNP-XLXGLBAESA-N 0 0 302.502 5.336 50 30 DKEARN C=C1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@]4(C)CC[C@@H]3[C@@]2(C)C1 ZINC000253497697 202895942 /nfs/dbraw/zinc/89/59/42/202895942.db2.gz FVJXBCXBXDSKNP-YJUFFEMBSA-N 0 0 302.502 5.336 50 30 DKEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CS1 ZINC000253499540 256616643 /nfs/dbraw/zinc/61/66/43/256616643.db2.gz JFDOJKGTOKPEKW-MILMJNAHSA-N 0 0 316.510 5.004 50 30 biogenic DKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CS1 ZINC000253499542 563926552 /nfs/dbraw/zinc/92/65/52/563926552.db2.gz JFDOJKGTOKPEKW-XSEPRYCASA-N 0 0 316.510 5.004 50 30 biogenic DKEARN C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C ZINC000253590017 202901445 /nfs/dbraw/zinc/90/14/45/202901445.db2.gz ATXHVCQZZJYMCF-LPYKTLRWSA-N 0 0 300.486 5.256 50 30 in-vivo DKEARN C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@]21C ZINC000253590023 563925991 /nfs/dbraw/zinc/92/59/91/563925991.db2.gz ATXHVCQZZJYMCF-NJCPFYPZSA-N 0 0 300.486 5.256 50 30 in-vivo DKEARN C=CCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 ZINC000253595872 202902090 /nfs/dbraw/zinc/90/20/90/202902090.db2.gz JZBZILTUIHGIMB-ILHTXMRTSA-N 0 0 314.513 5.911 50 30 DKEARN C=CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 ZINC000253595873 563926034 /nfs/dbraw/zinc/92/60/34/563926034.db2.gz JZBZILTUIHGIMB-JVTHYKSUSA-N 0 0 314.513 5.911 50 30 DKEARN C=CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 ZINC000253595874 563926037 /nfs/dbraw/zinc/92/60/37/563926037.db2.gz JZBZILTUIHGIMB-OGDHSWOFSA-N 0 0 314.513 5.911 50 30 DKEARN C=CCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 ZINC000253595875 202902705 /nfs/dbraw/zinc/90/27/05/202902705.db2.gz JZBZILTUIHGIMB-VXAPCQRLSA-N 0 0 314.513 5.911 50 30 DKEARN C#CC[C@]1(Cc2ccccc2)[C@]2(C)[C@@H]3CC[C@H]3[C@]12c1ccccc1 ZINC000253596810 563926033 /nfs/dbraw/zinc/92/60/33/563926033.db2.gz WFHGBYATWQTJSQ-DJCPXJLLSA-N 0 0 312.456 5.237 50 30 DKEARN Cc1ccc(N=Cc2ccc(C=Nc3ccc(C)cc3)cc2)cc1 ZINC000254303986 563926040 /nfs/dbraw/zinc/92/60/40/563926040.db2.gz ROQLXPPNAATARP-UHFFFAOYSA-N 0 0 312.416 5.805 50 30 DKEARN CN(C)c1ccc(C=Nc2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000254305899 262549387 /nfs/dbraw/zinc/54/93/87/262549387.db2.gz YUKPSVJYPSYVLB-UHFFFAOYSA-N 0 0 312.416 5.074 50 30 DKEARN N#Cc1ccc(N=Nc2ccc(N3Cc4ccccc4C3)cc2)cc1 ZINC000254343129 563927403 /nfs/dbraw/zinc/92/74/03/563927403.db2.gz ZNOOAKIMCAITOV-UHFFFAOYSA-N 0 0 324.387 5.494 50 30 DKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC(C=O)=C2O ZINC000254387441 563926011 /nfs/dbraw/zinc/92/60/11/563926011.db2.gz QDATXTHLLOKPTJ-ZXINXMSMSA-N 0 0 302.458 5.040 50 30 DKEARN COc1ccc(C=Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000254410577 563912648 /nfs/dbraw/zinc/91/26/48/563912648.db2.gz HLJXCFUTNROPTR-UHFFFAOYSA-N 0 0 315.376 5.861 50 30 DKEARN C=CCn1c(-c2ccc(C)cc2)csc1=Nc1ccc(C)cc1 ZINC000254499966 563926005 /nfs/dbraw/zinc/92/60/05/563926005.db2.gz FKMZRXKKZWQPKV-UHFFFAOYSA-N 0 0 320.461 5.252 50 30 DKEARN Clc1ccc(C=Nc2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000254624495 563912960 /nfs/dbraw/zinc/91/29/60/563912960.db2.gz IWRNISVIASUDSF-UHFFFAOYSA-N 0 0 303.792 5.662 50 30 DKEARN Fc1ccc(C=Nc2ccc(N=Cc3ccc(F)cc3)cc2)cc1 ZINC000254698164 563913092 /nfs/dbraw/zinc/91/30/92/563913092.db2.gz PXLVXXHBFOCRHF-UHFFFAOYSA-N 0 0 320.342 5.466 50 30 DKEARN FC(F)(F)c1cccc(N=Cc2c(Cl)cccc2Cl)c1 ZINC000254757399 563914871 /nfs/dbraw/zinc/91/48/71/563914871.db2.gz NVJMOSATGDSLOB-UHFFFAOYSA-N 0 0 318.125 5.763 50 30 DKEARN Oc1ccc2ccccc2c1C=Nc1cc(Cl)ccc1Cl ZINC000254826638 563339928 /nfs/dbraw/zinc/33/99/28/563339928.db2.gz XKCAZLOMMZNJGR-UHFFFAOYSA-N 0 0 316.187 5.603 50 30 DKEARN Clc1ccc(C=Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000254835559 563341372 /nfs/dbraw/zinc/34/13/72/563341372.db2.gz DODPHFHLGDVPDB-UHFFFAOYSA-N 0 0 319.795 6.506 50 30 DKEARN Oc1ccc2ccccc2c1C=Nc1cccc(C(F)(F)F)c1 ZINC000254865863 563418551 /nfs/dbraw/zinc/41/85/51/563418551.db2.gz PJAREUICBHGCKB-UHFFFAOYSA-N 0 0 315.294 5.315 50 30 DKEARN C=CCn1c(-c2ccc(C)cc2)csc1=Nc1ccccc1C ZINC000254870285 563925990 /nfs/dbraw/zinc/92/59/90/563925990.db2.gz PYBFSRWDFCOWIE-UHFFFAOYSA-N 0 0 320.461 5.252 50 30 DKEARN CCN1c2c(ccc3ccccc23)O/C1=C\C=Nc1ccccc1 ZINC000257345583 262517103 /nfs/dbraw/zinc/51/71/03/262517103.db2.gz BZPLUWXNYXSIGU-GKRQJNALSA-N 0 0 314.388 5.302 50 30 DKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC(C=O)=C2O ZINC000257346066 256623681 /nfs/dbraw/zinc/62/36/81/256623681.db2.gz QDATXTHLLOKPTJ-FDKYJYPXSA-N 0 0 302.458 5.040 50 30 DKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC(C=O)=C2O ZINC000257346067 563926099 /nfs/dbraw/zinc/92/60/99/563926099.db2.gz QDATXTHLLOKPTJ-WFWGFHEOSA-N 0 0 302.458 5.040 50 30 DKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC(C=O)=C2O ZINC000257346068 563926119 /nfs/dbraw/zinc/92/61/19/563926119.db2.gz QDATXTHLLOKPTJ-XKCIRZEPSA-N 0 0 302.458 5.040 50 30 DKEARN c1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000257350946 256623666 /nfs/dbraw/zinc/62/36/66/256623666.db2.gz BEIHVSJTPTXQGB-UHFFFAOYSA-N 0 0 300.365 5.244 50 30 DKEARN CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257357734 563926182 /nfs/dbraw/zinc/92/61/82/563926182.db2.gz PQGMAKFMGGZKBA-CBTYKJQDSA-N 0 0 300.486 5.545 50 30 DKEARN CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C ZINC000257357735 563926194 /nfs/dbraw/zinc/92/61/94/563926194.db2.gz PQGMAKFMGGZKBA-JWPBWTMGSA-N 0 0 300.486 5.545 50 30 DKEARN CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000257357736 563926146 /nfs/dbraw/zinc/92/61/46/563926146.db2.gz PQGMAKFMGGZKBA-LPVBTYDRSA-N 0 0 300.486 5.545 50 30 DKEARN O=C(NCC(Cl)=C(Cl)Cl)C12CC3CC(CC(C3)C1)C2 ZINC000328589306 257265736 /nfs/dbraw/zinc/26/57/36/257265736.db2.gz RLMDEQZPRFHREL-UHFFFAOYSA-N 0 0 322.663 5.045 50 30 DKEARN CCCC(C)(C)NC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F ZINC000328590174 257266025 /nfs/dbraw/zinc/26/60/25/257266025.db2.gz IEMOFIATOPOSBC-CHWSQXEVSA-N 0 0 313.363 5.344 50 30 DKEARN Cc1noc(C)c1/C=C/C(=O)c1ccccc1SC(C)(C)C ZINC000328594300 257264882 /nfs/dbraw/zinc/26/48/82/257264882.db2.gz XEMTZNKZMDLRFO-ZHACJKMWSA-N 0 0 315.438 5.078 50 30 DKEARN CC(=O)c1cccc(N=C(C)C=C2Sc3ccccc3N2C)c1 ZINC000334156944 337383781 /nfs/dbraw/zinc/38/37/81/337383781.db2.gz BPRZFHWVAJJMQH-GZMCSXHNSA-N 0 0 322.433 5.065 50 30 DKEARN CC(=O)c1cccc(N=C(C)C=C2Sc3ccccc3N2C)c1 ZINC000334156945 337383753 /nfs/dbraw/zinc/38/37/53/337383753.db2.gz BPRZFHWVAJJMQH-MLCNWZFMSA-N 0 0 322.433 5.065 50 30 DKEARN CN1c2ccccc2C(C)(C)/C1=C\C=Nc1ccccc1Cl ZINC000334157148 257261766 /nfs/dbraw/zinc/26/17/66/257261766.db2.gz INLNRLHCCRTOEN-DCADJGDDSA-N 0 0 310.828 5.354 50 30 DKEARN CN1c2ccccc2C(C)(C)/C1=C/C=Nc1ccccc1Cl ZINC000334157149 257261975 /nfs/dbraw/zinc/26/19/75/257261975.db2.gz INLNRLHCCRTOEN-WKVOYQFPSA-N 0 0 310.828 5.354 50 30 DKEARN CC(/C=C1/SC=C(C)N1c1ccccc1)=Nc1ccccc1 ZINC000334159334 257261653 /nfs/dbraw/zinc/26/16/53/257261653.db2.gz CCWZTOVNKNEEAU-GXSSPRGYSA-N 0 0 306.434 5.735 50 30 DKEARN CC(/C=C1\SC=C(C)N1c1ccccc1)=Nc1ccccc1 ZINC000334159335 257261927 /nfs/dbraw/zinc/26/19/27/257261927.db2.gz CCWZTOVNKNEEAU-ZSGMNIPCSA-N 0 0 306.434 5.735 50 30 DKEARN Cc1cccc2nc(-c3ccccc3)c(N=Cc3ccccc3)n21 ZINC000390825675 563955969 /nfs/dbraw/zinc/95/59/69/563955969.db2.gz ZCUUUBHEPGCVOQ-UHFFFAOYSA-N 0 0 311.388 5.060 50 30 DKEARN COc1ccccc1N=C/C=C/C=C1/C=Cc2ccccc2N1C ZINC000409415892 336226901 /nfs/dbraw/zinc/22/69/01/336226901.db2.gz ISDBXLHEBOJXJH-IEIQDXTDSA-N 0 0 316.404 5.001 50 30 DKEARN COc1ccccc1N=C/C=C/C=C1\C=Cc2ccccc2N1C ZINC000409415893 336226893 /nfs/dbraw/zinc/22/68/93/336226893.db2.gz ISDBXLHEBOJXJH-QXMOTPGVSA-N 0 0 316.404 5.001 50 30 DKEARN CCN1c2c(ccc3ccccc23)O/C1=C/C=Nc1ccccc1 ZINC000409415927 336226875 /nfs/dbraw/zinc/22/68/75/336226875.db2.gz BZPLUWXNYXSIGU-ZFQGXMPGSA-N 0 0 314.388 5.302 50 30 DKEARN C=CCSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000670418777 563939604 /nfs/dbraw/zinc/93/96/04/563939604.db2.gz BPJFPFVOVWVSDK-UHFFFAOYSA-N 0 0 322.471 6.232 50 30 DKEARN CN1C=CC=C/C1=C\C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 ZINC000685944277 563775255 /nfs/dbraw/zinc/77/52/55/563775255.db2.gz ICKWZICPHVNQKM-SFQUDFHCSA-N 0 0 323.480 5.340 50 30 DKEARN