smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1/C=N/c1c(C)cc(C)cc1C ZINC000000045899 177837045 /nfs/dbraw/zinc/83/70/45/177837045.db2.gz VQGGJLAONLIUMZ-CXUHLZMHSA-N 0 0 243.375 4.732 50 30 BJEARN CCc1ccc(/C=N/c2cc(C)ccc2C)s1 ZINC000000063323 344135132 /nfs/dbraw/zinc/13/51/32/344135132.db2.gz NWRGHYQKHXJXSP-MHWRWJLKSA-N 0 0 243.375 4.678 50 30 BJEARN Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1 ZINC000000065058 178359302 /nfs/dbraw/zinc/35/93/02/178359302.db2.gz QGRHRWDONJXOLH-VCHYOVAHSA-N 0 0 248.329 4.535 50 30 BJEARN Cc1cc(C)cc(/N=C/c2c[nH]c3ccccc23)c1 ZINC000000065374 383821280 /nfs/dbraw/zinc/82/12/80/383821280.db2.gz HKDNYQMGCPLVJU-VCHYOVAHSA-N 0 0 248.329 4.535 50 30 BJEARN Cc1ccc(C)c(/N=C/c2c[nH]c3ccccc23)c1 ZINC000000065933 383821265 /nfs/dbraw/zinc/82/12/65/383821265.db2.gz PFROVLAYVAJYHF-YBFXNURJSA-N 0 0 248.329 4.535 50 30 BJEARN Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1C ZINC000000072294 178360319 /nfs/dbraw/zinc/36/03/19/178360319.db2.gz DSMIMOXNMIRQPR-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN Cc1ccc(/N=C/c2ccccc2Cl)cc1C ZINC000000072389 178360090 /nfs/dbraw/zinc/36/00/90/178360090.db2.gz DXOLDRJRBQMGRA-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN C/C(=N\O)C1CCCCCCCCCCC1 ZINC000000083528 188098702 /nfs/dbraw/zinc/09/87/02/188098702.db2.gz FLDNYTWJVJMGNV-FYWRMAATSA-N 0 0 225.376 4.757 50 30 BJEARN N#Cc1sc2ccc3ccccc3c2c1Cl ZINC000000170399 181178624 /nfs/dbraw/zinc/17/86/24/181178624.db2.gz ZTNQHQXCKYTLGH-UHFFFAOYSA-N 0 0 243.718 4.580 50 30 BJEARN C=C(C)C[C@H](Nc1ccccc1C)c1ccco1 ZINC000000209286 355894094 /nfs/dbraw/zinc/89/40/94/355894094.db2.gz OEFNXAFINHBFJM-HNNXBMFYSA-N 0 0 241.334 4.707 50 30 BJEARN C=C(C)C[C@@H](Nc1ccccc1C)c1ccco1 ZINC000000209288 386604292 /nfs/dbraw/zinc/60/42/92/386604292.db2.gz OEFNXAFINHBFJM-OAHLLOKOSA-N 0 0 241.334 4.707 50 30 BJEARN C=C(C)C[C@H](Nc1ccc(F)cc1)c1ccco1 ZINC000000209348 383907095 /nfs/dbraw/zinc/90/70/95/383907095.db2.gz AJZTZTYGOAWCPF-AWEZNQCLSA-N 0 0 245.297 4.538 50 30 BJEARN C=C(C)C[C@@H](Nc1ccc(F)cc1)c1ccco1 ZINC000000209351 344639379 /nfs/dbraw/zinc/63/93/79/344639379.db2.gz AJZTZTYGOAWCPF-CQSZACIVSA-N 0 0 245.297 4.538 50 30 BJEARN Fc1ccccc1/C=N/c1cccc2ccccc21 ZINC000000244768 181010590 /nfs/dbraw/zinc/01/05/90/181010590.db2.gz XIUWRIFMRQBETM-XDHOZWIPSA-N 0 0 249.288 4.730 50 30 BJEARN C=CC[C@H](Nc1cccc(Cl)c1)c1ccco1 ZINC000000308758 343269472 /nfs/dbraw/zinc/26/94/72/343269472.db2.gz TXXBXTGFSMZBCT-ZDUSSCGKSA-N 0 0 247.725 4.662 50 30 BJEARN C=CC[C@@H](Nc1cccc(Cl)c1)c1ccco1 ZINC000000308759 385278953 /nfs/dbraw/zinc/27/89/53/385278953.db2.gz TXXBXTGFSMZBCT-CYBMUJFWSA-N 0 0 247.725 4.662 50 30 BJEARN C=C(C)C[C@H](Nc1ccccc1F)c1ccco1 ZINC000000377078 386606537 /nfs/dbraw/zinc/60/65/37/386606537.db2.gz LUQNNDRCSJVGOA-AWEZNQCLSA-N 0 0 245.297 4.538 50 30 BJEARN C=C(C)C[C@@H](Nc1ccccc1F)c1ccco1 ZINC000000377079 386604309 /nfs/dbraw/zinc/60/43/09/386604309.db2.gz LUQNNDRCSJVGOA-CQSZACIVSA-N 0 0 245.297 4.538 50 30 BJEARN N#Cc1c2ccccc2c(Cl)c2ccccc12 ZINC000000409393 181079503 /nfs/dbraw/zinc/07/95/03/181079503.db2.gz HQDVTSKVEUHDSQ-UHFFFAOYSA-N 0 0 237.689 4.518 50 30 BJEARN C=C(C)Cn1c2ccccc2nc1C(CC)CC ZINC000000462648 386608642 /nfs/dbraw/zinc/60/86/42/386608642.db2.gz ZDPJRAGPNTWZCW-UHFFFAOYSA-N 0 0 242.366 4.516 50 30 BJEARN CCc1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000000516877 171782520 /nfs/dbraw/zinc/78/25/20/171782520.db2.gz LHRNPAGCGAKBQK-GZTJUZNOSA-N 0 0 243.737 4.653 50 30 BJEARN Fc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000000572219 180961569 /nfs/dbraw/zinc/96/15/69/180961569.db2.gz WZFPBVXCBPRPIN-XDHOZWIPSA-N 0 0 249.288 4.730 50 30 BJEARN CC(C)c1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000000575850 167583918 /nfs/dbraw/zinc/58/39/18/167583918.db2.gz JBCZBKVPEVMLIC-WOJGMQOQSA-N 0 0 241.309 4.700 50 30 BJEARN C=C1CC/C=C(\C)CC[C@H]2[C@H]1CC2(C)C ZINC000000967541 188385589 /nfs/dbraw/zinc/38/55/89/188385589.db2.gz NPNUFJAVOOONJE-IOMPXFEGSA-N 0 0 204.357 4.725 50 30 in-vitro BJEARN C=CCC1(Nc2ccccc2C)CCCCC1 ZINC000000972978 191113497 /nfs/dbraw/zinc/11/34/97/191113497.db2.gz NVERRGKERSIFAL-UHFFFAOYSA-N 0 0 229.367 4.686 50 30 BJEARN C(=N/c1ccccc1)\c1ccc2ccccc2c1 ZINC000001001768 166230184 /nfs/dbraw/zinc/23/01/84/166230184.db2.gz LOWCAGPWRWKNKE-QGOAFFKASA-N 0 0 231.298 4.590 50 30 BJEARN Cc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000001105054 385743989 /nfs/dbraw/zinc/74/39/89/385743989.db2.gz CKVJPTORZKTSHQ-CPNJWEJPSA-N 0 0 245.325 4.899 50 30 BJEARN Cc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000001434091 178360288 /nfs/dbraw/zinc/36/02/88/178360288.db2.gz NCZKESZIDOLIRS-CPNJWEJPSA-N 0 0 245.325 4.899 50 30 BJEARN CCCC1CCC(c2ccc(C#N)cc2)CC1 ZINC000001504545 355897396 /nfs/dbraw/zinc/89/73/96/355897396.db2.gz XXUSEPRYHRDKFV-UHFFFAOYSA-N 0 0 227.351 4.632 50 30 BJEARN CCCCCCCCCCCC[C@@H](C)O ZINC000001562177 383906010 /nfs/dbraw/zinc/90/60/10/383906010.db2.gz BRGJIIMZXMWMCC-CQSZACIVSA-N 0 0 214.393 4.678 50 30 in-vitro BJEARN CCCCCCCCCCSCC ZINC000001605994 350476308 /nfs/dbraw/zinc/47/63/08/350476308.db2.gz VSSRSPLEFYQIEK-UHFFFAOYSA-N 0 0 202.407 4.880 50 30 BJEARN CCCCCCCCCCCC(=O)CC ZINC000001606038 358138250 /nfs/dbraw/zinc/13/82/50/358138250.db2.gz OCHYRSKMMMYUMI-UHFFFAOYSA-N 0 0 212.377 4.886 50 30 BJEARN CCCCCCCOCCCCCCC ZINC000001627284 342706273 /nfs/dbraw/zinc/70/62/73/342706273.db2.gz UJEGHEMJVNQWOJ-UHFFFAOYSA-N 0 0 214.393 4.944 50 30 BJEARN CCCCCCCC(=O)Nc1cc(C)ccc1C ZINC000001640156 363130896 /nfs/dbraw/zinc/13/08/96/363130896.db2.gz WGHCRXJXYPIUNA-UHFFFAOYSA-N 0 0 247.382 4.602 50 30 BJEARN CCCCCCCC(=O)Nc1ccccc1CC ZINC000001640158 168647472 /nfs/dbraw/zinc/64/74/72/168647472.db2.gz ZCSMXOKLJYHILX-UHFFFAOYSA-N 0 0 247.382 4.548 50 30 BJEARN CCCCCCCC(=O)Nc1cccc(C)c1C ZINC000001640159 342706722 /nfs/dbraw/zinc/70/67/22/342706722.db2.gz UGHIOJJFBOIZJL-UHFFFAOYSA-N 0 0 247.382 4.602 50 30 BJEARN CCCCCCCC(=O)Nc1c(C)cccc1C ZINC000001640162 356364752 /nfs/dbraw/zinc/36/47/52/356364752.db2.gz KHOPHTVQOIBHBZ-UHFFFAOYSA-N 0 0 247.382 4.602 50 30 BJEARN CCCCCCCC(=O)Nc1ccc(C)cc1C ZINC000001640163 356364632 /nfs/dbraw/zinc/36/46/32/356364632.db2.gz PJPBWSLSVZXBSF-UHFFFAOYSA-N 0 0 247.382 4.602 50 30 BJEARN CCCCCCCC(=O)Nc1ccc(C)c(C)c1 ZINC000001640164 168648157 /nfs/dbraw/zinc/64/81/57/168648157.db2.gz BXLNWSNSGSOLQR-UHFFFAOYSA-N 0 0 247.382 4.602 50 30 BJEARN CCCCCCC[C@H](CO)CCCCC ZINC000001640889 356364293 /nfs/dbraw/zinc/36/42/93/356364293.db2.gz DHMRGSATSWRQFT-CQSZACIVSA-N 0 0 214.393 4.536 50 30 BJEARN CCCCCCCCCCCCCCO ZINC000001644076 574411351 /nfs/dbraw/zinc/41/13/51/574411351.db2.gz HLZKNKRTKFSKGZ-UHFFFAOYSA-N 0 0 214.393 4.680 50 30 endogenous,in-man BJEARN C=COC(=O)CCCCCCCCCCC ZINC000001665027 342707666 /nfs/dbraw/zinc/70/76/66/342707666.db2.gz GLVVKKSPKXTQRB-UHFFFAOYSA-N 0 0 226.360 4.594 50 30 biogenic,in-vitro BJEARN CCCCCCCCc1ccc(C(C)=O)cc1 ZINC000001673974 383920564 /nfs/dbraw/zinc/92/05/64/383920564.db2.gz GARQDIVXKVBJFP-UHFFFAOYSA-N 0 0 232.367 4.792 50 30 BJEARN CCCCCCCCOC(=O)Nc1ccccc1 ZINC000001682185 356365226 /nfs/dbraw/zinc/36/52/26/356365226.db2.gz PPGXIFWHXQZPKV-UHFFFAOYSA-N 0 0 249.354 4.596 50 30 BJEARN CCCCCCCCCCCCCC=O ZINC000001693894 574411438 /nfs/dbraw/zinc/41/14/38/574411438.db2.gz UHUFTBALEZWWIH-UHFFFAOYSA-N 0 0 212.377 4.886 50 30 endogenous,in-man BJEARN C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 ZINC000001734352 187364814 /nfs/dbraw/zinc/36/48/14/187364814.db2.gz QEBNYNLSCGVZOH-NFAWXSAZSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN CCCCCCCCCCCCC(C)=O ZINC000001841306 342712843 /nfs/dbraw/zinc/71/28/43/342712843.db2.gz POQLVOYRGNFGRM-UHFFFAOYSA-N 0 0 212.377 4.886 50 30 endogenous,in-man BJEARN CCCCCCCCCC(=O)OCCC(C)C ZINC000001841324 383938814 /nfs/dbraw/zinc/93/88/14/383938814.db2.gz XDOGFYDZGUDBQY-UHFFFAOYSA-N 0 0 242.403 4.716 50 30 endogenous,in-man BJEARN CCCCCCCC/C=C/CCCOC(C)=O ZINC000001850172 356242723 /nfs/dbraw/zinc/24/27/23/356242723.db2.gz DUCVQKMNGSZPAV-ZHACJKMWSA-N 0 0 240.387 4.637 50 30 BJEARN CCCCCCCCCc1ccc(O)cc1 ZINC000001850497 342713103 /nfs/dbraw/zinc/71/31/03/342713103.db2.gz IGFHQQFPSIBGKE-UHFFFAOYSA-N 0 0 220.356 4.685 50 30 endogenous,in-man BJEARN CCCCCCCCCCOc1ccc(N)cc1 ZINC000002007397 520022178 /nfs/dbraw/zinc/02/21/78/520022178.db2.gz XWGJQNKDSHYJID-UHFFFAOYSA-N 0 0 249.398 4.788 50 30 BJEARN CCCCCCCCCCCC(=O)OC(C)C ZINC000002023796 342714626 /nfs/dbraw/zinc/71/46/26/342714626.db2.gz UJPPXNXOEVDSRW-UHFFFAOYSA-N 0 0 242.403 4.859 50 30 in-man BJEARN CCCCCCCCCCCC[C@H]1CO1 ZINC000002027387 383947320 /nfs/dbraw/zinc/94/73/20/383947320.db2.gz IOHJQSFEAYDZGF-AWEZNQCLSA-N 0 0 212.377 4.696 50 30 BJEARN CCCCCCCCCCCC[C@@H]1CO1 ZINC000002027390 383946988 /nfs/dbraw/zinc/94/69/88/383946988.db2.gz IOHJQSFEAYDZGF-CQSZACIVSA-N 0 0 212.377 4.696 50 30 BJEARN CCCCCCCCCCCC[C@H](C)O ZINC000002037649 187245517 /nfs/dbraw/zinc/24/55/17/187245517.db2.gz BRGJIIMZXMWMCC-AWEZNQCLSA-N 0 0 214.393 4.678 50 30 in-vitro BJEARN C=C[C@@](C)(O)CCC[C@H](C)CCCC(C)C ZINC000002097778 188334530 /nfs/dbraw/zinc/33/45/30/188334530.db2.gz XLIJOVLDKFATNT-HUUCEWRRSA-N 0 0 226.404 4.556 50 30 BJEARN C=C[C@@](C)(O)CCC[C@@H](C)CCCC(C)C ZINC000002097780 187301563 /nfs/dbraw/zinc/30/15/63/187301563.db2.gz XLIJOVLDKFATNT-LSDHHAIUSA-N 0 0 226.404 4.556 50 30 BJEARN C=C[C@](C)(O)CCC[C@H](C)CCCC(C)C ZINC000002097782 363114933 /nfs/dbraw/zinc/11/49/33/363114933.db2.gz XLIJOVLDKFATNT-CABCVRRESA-N 0 0 226.404 4.556 50 30 BJEARN C=C[C@](C)(O)CCC[C@@H](C)CCCC(C)C ZINC000002097783 187472331 /nfs/dbraw/zinc/47/23/31/187472331.db2.gz XLIJOVLDKFATNT-GJZGRUSLSA-N 0 0 226.404 4.556 50 30 BJEARN C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@H]1C ZINC000002116057 398103226 /nfs/dbraw/zinc/10/32/26/398103226.db2.gz YNASFNLEVONLOJ-LSDHHAIUSA-N 0 0 236.399 4.740 50 30 BJEARN C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@@H]1C ZINC000002116059 398103569 /nfs/dbraw/zinc/10/35/69/398103569.db2.gz YNASFNLEVONLOJ-HUUCEWRRSA-N 0 0 236.399 4.740 50 30 BJEARN C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@H]1C ZINC000002116060 188157240 /nfs/dbraw/zinc/15/72/40/188157240.db2.gz YNASFNLEVONLOJ-GJZGRUSLSA-N 0 0 236.399 4.740 50 30 BJEARN C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@@H]1C ZINC000002116061 363195520 /nfs/dbraw/zinc/19/55/20/363195520.db2.gz YNASFNLEVONLOJ-CABCVRRESA-N 0 0 236.399 4.740 50 30 BJEARN CCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002135314 169019242 /nfs/dbraw/zinc/01/92/42/169019242.db2.gz PJPLBHHDTUICNN-UHFFFAOYSA-N 0 0 235.330 4.568 50 30 BJEARN CCCCCC/C=C/C(Cl)(Cl)Cl ZINC000002143217 187301698 /nfs/dbraw/zinc/30/16/98/187301698.db2.gz ZHQCPKVJKKQXFR-BQYQJAHWSA-N 0 0 229.578 4.883 50 30 BJEARN CCCCCCC[C@@H](CO)CCCCC ZINC000002149985 356365619 /nfs/dbraw/zinc/36/56/19/356365619.db2.gz DHMRGSATSWRQFT-AWEZNQCLSA-N 0 0 214.393 4.536 50 30 BJEARN Cc1ccc(/N=C/c2ccccc2Cl)c(C)c1 ZINC000002161747 178359426 /nfs/dbraw/zinc/35/94/26/178359426.db2.gz HLXNFIRFPSRRFO-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN Cc1cc(C)cc(/N=C/c2ccccc2Cl)c1 ZINC000002161768 387241217 /nfs/dbraw/zinc/24/12/17/387241217.db2.gz RQLSAVMPQVYNMJ-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN Cc1cccc(/N=C/c2ccc(Cl)cc2)c1C ZINC000002162039 188408247 /nfs/dbraw/zinc/40/82/47/188408247.db2.gz KQSLSGFJLVDXGM-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN CCCCCCCCCCOc1ccccc1N ZINC000002165072 383953546 /nfs/dbraw/zinc/95/35/46/383953546.db2.gz XYXQICWOBHAZQD-UHFFFAOYSA-N 0 0 249.398 4.788 50 30 BJEARN CCCCCCCCCCOc1cccc(N)c1 ZINC000002165094 383953321 /nfs/dbraw/zinc/95/33/21/383953321.db2.gz FWFQXJMASKTLQD-UHFFFAOYSA-N 0 0 249.398 4.788 50 30 BJEARN Cc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1 ZINC000002165965 178359501 /nfs/dbraw/zinc/35/95/01/178359501.db2.gz JYGHCJXDIPKUKU-LDADJPATSA-N 0 0 237.346 4.869 50 30 BJEARN CCCCCCCCCc1ccccc1 ZINC000002166907 342716516 /nfs/dbraw/zinc/71/65/16/342716516.db2.gz LIXVMPBOGDCSRM-UHFFFAOYSA-N 0 0 204.357 4.980 50 30 BJEARN CCCCCCCCSc1ccccc1N ZINC000002168184 534985493 /nfs/dbraw/zinc/98/54/93/534985493.db2.gz PVQRBLQLSRHNLY-UHFFFAOYSA-N 0 0 237.412 4.721 50 30 BJEARN CCCCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002168230 168749002 /nfs/dbraw/zinc/74/90/02/168749002.db2.gz HHPCNRKYVYWYAU-UHFFFAOYSA-N 0 0 249.357 4.958 50 30 BJEARN CCCCCCCCC(=O)c1ccccc1 ZINC000002169083 383954548 /nfs/dbraw/zinc/95/45/48/383954548.db2.gz PFUPABFCHVRLLY-UHFFFAOYSA-N 0 0 218.340 4.620 50 30 BJEARN CCCCCCCCCC(O)(CC)CC ZINC000002170631 187301918 /nfs/dbraw/zinc/30/19/18/187301918.db2.gz IRFVXTHHHPLIOE-UHFFFAOYSA-N 0 0 214.393 4.678 50 30 BJEARN Cc1ccc(/C=N/c2cc(Cl)ccc2C)cc1 ZINC000002171198 356365157 /nfs/dbraw/zinc/36/51/57/356365157.db2.gz QJCZKSYRIAOKBX-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN Cc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1 ZINC000002171232 356365156 /nfs/dbraw/zinc/36/51/56/356365156.db2.gz BYMDTJKFACBBBD-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN CCCCCCCCCC(=O)Nc1ccccc1 ZINC000002181331 383956624 /nfs/dbraw/zinc/95/66/24/383956624.db2.gz FGFCGFFGAXRCJG-UHFFFAOYSA-N 0 0 247.382 4.766 50 30 BJEARN C=C1C[C@@H](C[C@H](C)CC(C)(C)C)O[C@@H](C)C1 ZINC000002267083 187307226 /nfs/dbraw/zinc/30/72/26/187307226.db2.gz GDLGVXNDBZLLNX-IHRRRGAJSA-N 0 0 224.388 4.573 50 30 BJEARN CC(C)CC(=O)/C=C/C[C@@H](C)CC(C)(C)C ZINC000002267998 398270883 /nfs/dbraw/zinc/27/08/83/398270883.db2.gz ZFZLHYPRXPPHOH-BUUCAEBMSA-N 0 0 224.388 4.620 50 30 BJEARN CC(C)CC(=O)/C=C/C[C@H](C)CC(C)(C)C ZINC000002268000 191114082 /nfs/dbraw/zinc/11/40/82/191114082.db2.gz ZFZLHYPRXPPHOH-XOVSCCBYSA-N 0 0 224.388 4.620 50 30 BJEARN CCCCCCCCCn1cnc2ccccc21 ZINC000002269914 342717731 /nfs/dbraw/zinc/71/77/31/342717731.db2.gz VAMZZDOLEVCSCU-UHFFFAOYSA-N 0 0 244.382 4.787 50 30 BJEARN CCCCCCCCCCCC(OC)OC ZINC000002384643 342719650 /nfs/dbraw/zinc/71/96/50/342719650.db2.gz AJUWUYJULVYGRA-UHFFFAOYSA-N 0 0 230.392 4.526 50 30 endogenous,in-man BJEARN C=C1CCCC(C)(C)[C@]12CC=C(C)CC2 ZINC000002386899 188254215 /nfs/dbraw/zinc/25/42/15/188254215.db2.gz WLNGPDPILFYWKF-HNNXBMFYSA-N 0 0 204.357 4.869 50 30 in-vitro BJEARN C#Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000002389376 411235405 /nfs/dbraw/zinc/23/54/05/411235405.db2.gz VEBUBSLYGRMOSZ-UHFFFAOYSA-N 0 0 226.278 4.565 50 30 BJEARN CCCCCCCCCc1ccc(N)cc1 ZINC000002390981 168651665 /nfs/dbraw/zinc/65/16/65/168651665.db2.gz FDECURPHVMNAKO-UHFFFAOYSA-N 0 0 219.372 4.562 50 30 BJEARN CC(C)=CCC/C(C)=C/CC(C)(C)/C=N/O ZINC000002485693 371558931 /nfs/dbraw/zinc/55/89/31/371558931.db2.gz QTVXPFTYJNJXNP-MLRAWEAHSA-N 0 0 223.360 4.555 50 30 BJEARN CCCCCCCCC[C@H](O)c1ccccc1 ZINC000002504657 383967319 /nfs/dbraw/zinc/96/73/19/383967319.db2.gz MRZGGLIGGZHSBZ-INIZCTEOSA-N 0 0 234.383 4.861 50 30 BJEARN CCCCCCC[C@H](O)CCCCCC ZINC000002509968 168658549 /nfs/dbraw/zinc/65/85/49/168658549.db2.gz FFAQYGTZIMVBFJ-CQSZACIVSA-N 0 0 214.393 4.678 50 30 BJEARN CCCCCCCCOc1ccc(C(C)=O)cc1 ZINC000002512487 342721841 /nfs/dbraw/zinc/72/18/41/342721841.db2.gz VPKXMEDAPFGBQW-UHFFFAOYSA-N 0 0 248.366 4.629 50 30 BJEARN CCCCCCCCCOc1ccc(C#N)cc1 ZINC000002512555 520029718 /nfs/dbraw/zinc/02/97/18/520029718.db2.gz NVQSMSAYOMJGGY-UHFFFAOYSA-N 0 0 245.366 4.688 50 30 BJEARN CCCCCCC#CCCCCCCCCO ZINC000002555300 188100930 /nfs/dbraw/zinc/10/09/30/188100930.db2.gz BBJUQSUKHMQMSH-UHFFFAOYSA-N 0 0 238.415 4.683 50 30 BJEARN C=C(C)C(=O)OCCCCCCCCCCC ZINC000002555312 187927271 /nfs/dbraw/zinc/92/72/71/187927271.db2.gz KRLHYNPADOCLAJ-UHFFFAOYSA-N 0 0 240.387 4.637 50 30 BJEARN C#Cc1ccc(CCCCCCCC)cc1 ZINC000002555803 188100939 /nfs/dbraw/zinc/10/09/39/188100939.db2.gz FPSPMWQTTQJAGI-UHFFFAOYSA-N 0 0 214.352 4.571 50 30 BJEARN C=C(Cc1ccccc1)C(=C)Cc1ccccc1 ZINC000002556995 345693078 /nfs/dbraw/zinc/69/30/78/345693078.db2.gz FNCJMHZWHWRYEO-UHFFFAOYSA-N 0 0 234.342 4.584 50 30 BJEARN CCCc1ccc(C#Cc2ccc(CC)cc2)cc1 ZINC000002559579 187756699 /nfs/dbraw/zinc/75/66/99/187756699.db2.gz SAVOJCMTUWNCLL-UHFFFAOYSA-N 0 0 248.369 4.601 50 30 BJEARN CCCCCCCCOCCCCCC ZINC000002564179 342724501 /nfs/dbraw/zinc/72/45/01/342724501.db2.gz KUTWKGLRMXBROO-UHFFFAOYSA-N 0 0 214.393 4.944 50 30 BJEARN CC(C)c1ccc(/C=N/c2ccccc2)cc1 ZINC000002566619 342724606 /nfs/dbraw/zinc/72/46/06/342724606.db2.gz UYIJNKKKZFFTJP-SFQUDFHCSA-N 0 0 223.319 4.561 50 30 BJEARN C=C(Br)CCCCCCCC ZINC000002567435 342724598 /nfs/dbraw/zinc/72/45/98/342724598.db2.gz WFIITSVBZDMEFY-UHFFFAOYSA-N 0 0 219.166 4.646 50 30 BJEARN CCCCCCCCCCc1ccc(N)cc1 ZINC000002567977 342724672 /nfs/dbraw/zinc/72/46/72/342724672.db2.gz WGENWPANMZLPIH-UHFFFAOYSA-N 0 0 233.399 4.952 50 30 BJEARN CC/C=C/CCCCCCCCCC=O ZINC000002569627 188019540 /nfs/dbraw/zinc/01/95/40/188019540.db2.gz SPFYVVCZIOLVOK-ONEGZZNKSA-N 0 0 210.361 4.662 50 30 BJEARN CCCCCCCCC#CCCCCCCO ZINC000002579260 383979238 /nfs/dbraw/zinc/97/92/38/383979238.db2.gz UFLJPANUONDNPT-UHFFFAOYSA-N 0 0 238.415 4.683 50 30 BJEARN CCCCCCCCCOc1ccc(C=O)cc1 ZINC000002584519 168651460 /nfs/dbraw/zinc/65/14/60/168651460.db2.gz OZWJLGGZWZZBKK-UHFFFAOYSA-N 0 0 248.366 4.629 50 30 BJEARN CCCCCCCCCCCC(C)(C)[N+](=O)[O-] ZINC000003070208 342800707 /nfs/dbraw/zinc/80/07/07/342800707.db2.gz BBWXXIOZKWWNQT-UHFFFAOYSA-N 0 0 243.391 4.963 50 30 BJEARN CCCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000003086278 356367031 /nfs/dbraw/zinc/36/70/31/356367031.db2.gz YCVKYTZJVXDWQF-UHFFFAOYSA-N 0 0 249.357 4.686 50 30 BJEARN CCCCCCCCC12CCC(O)(CC1)CC2 ZINC000003108528 188275323 /nfs/dbraw/zinc/27/53/23/188275323.db2.gz HGLAUZVXZBRVDJ-UHFFFAOYSA-N 0 0 238.415 4.822 50 30 BJEARN CCCCCCCCCCP(C)(C)=O ZINC000003130911 342730876 /nfs/dbraw/zinc/73/08/76/342730876.db2.gz GSVLCKASFMVUSW-UHFFFAOYSA-N 0 0 218.321 4.750 50 30 in-vivo BJEARN C=C(C)[C@@H]1C[C@@H](CC(C)C)O[C@H]1c1ccccc1 ZINC000003141307 188515320 /nfs/dbraw/zinc/51/53/20/188515320.db2.gz NVMGRFPZTHTFKJ-IKGGRYGDSA-N 0 0 244.378 4.755 50 30 BJEARN C=CCc1cc2ccccc2c2ccccc12 ZINC000003159347 385137072 /nfs/dbraw/zinc/13/70/72/385137072.db2.gz NSULJRWSLUDPNR-UHFFFAOYSA-N 0 0 218.299 4.722 50 30 BJEARN CCCCCCCOC(=O)Nc1ccc(C)cc1 ZINC000003163830 534987825 /nfs/dbraw/zinc/98/78/25/534987825.db2.gz VEZJZLODFKYULO-UHFFFAOYSA-N 0 0 249.354 4.514 50 30 BJEARN CCCCCCCCC(=O)Oc1ccc(C)cc1 ZINC000003175451 519974507 /nfs/dbraw/zinc/97/45/07/519974507.db2.gz VUQGVZFPLZGXNJ-UHFFFAOYSA-N 0 0 248.366 4.651 50 30 BJEARN C=CCC1(Nc2ccc(F)cc2)CCCCCC1 ZINC000003315249 388372744 /nfs/dbraw/zinc/37/27/44/388372744.db2.gz YPKQCVGWENBQSC-UHFFFAOYSA-N 0 0 247.357 4.907 50 30 BJEARN C=CCC1(Nc2cccc(C)c2C)CCCCC1 ZINC000003637937 372037561 /nfs/dbraw/zinc/03/75/61/372037561.db2.gz MTSNSYCJQITQFU-UHFFFAOYSA-N 0 0 243.394 4.994 50 30 BJEARN C=C(C)CCC[C@H](C)CCNc1ccccc1 ZINC000003845677 518588785 /nfs/dbraw/zinc/58/87/85/518588785.db2.gz HEJROILYJCDTMY-HNNXBMFYSA-N 0 0 231.383 4.871 50 30 BJEARN C=C(C)CCC[C@@H](C)CCNc1ccccc1 ZINC000003845678 518590168 /nfs/dbraw/zinc/59/01/68/518590168.db2.gz HEJROILYJCDTMY-OAHLLOKOSA-N 0 0 231.383 4.871 50 30 BJEARN C=C(C)[C@@H]1C[C@H](CC(C)C)O[C@H]1c1ccccc1 ZINC000004024349 188156776 /nfs/dbraw/zinc/15/67/76/188156776.db2.gz NVMGRFPZTHTFKJ-ULQDDVLXSA-N 0 0 244.378 4.755 50 30 BJEARN C=CCn1c2ccccc2c2c1c(C)ccc2C ZINC000004051105 188407412 /nfs/dbraw/zinc/40/74/12/188407412.db2.gz PWQUJHYVQSOBJC-UHFFFAOYSA-N 0 0 235.330 4.597 50 30 BJEARN C=CCCCCCCCCC(=O)OCCCC ZINC000004403544 574412270 /nfs/dbraw/zinc/41/22/70/574412270.db2.gz GRAORJFMGCQWRN-UHFFFAOYSA-N 0 0 240.387 4.637 50 30 endogenous,in-man BJEARN C=CCOc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000004775495 386784345 /nfs/dbraw/zinc/78/43/45/386784345.db2.gz JJKBEXZXMQRNOU-UHFFFAOYSA-N 0 0 246.394 4.965 50 30 BJEARN C=C(C)CSCCC1=C[C@H]2C[C@@H](C1)C2(C)C ZINC000004823468 191120753 /nfs/dbraw/zinc/12/07/53/191120753.db2.gz RSGMUUPQAIEJAN-UONOGXRCSA-N 0 0 236.424 4.678 50 30 BJEARN C=C1C[C@H](C)O[C@@H](C[C@@H](C)CC(C)(C)C)C1 ZINC000004827421 384764454 /nfs/dbraw/zinc/76/44/54/384764454.db2.gz GDLGVXNDBZLLNX-HZSPNIEDSA-N 0 0 224.388 4.573 50 30 BJEARN C=C1C[C@@H](C[C@@H](C)CC(C)(C)C)O[C@@H](C)C1 ZINC000004827429 344445591 /nfs/dbraw/zinc/44/55/91/344445591.db2.gz GDLGVXNDBZLLNX-RDBSUJKOSA-N 0 0 224.388 4.573 50 30 BJEARN CC1(C)CCC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000004836917 167892285 /nfs/dbraw/zinc/89/22/85/167892285.db2.gz UROINPCTKGKEHG-ZRDIBKRKSA-N 0 0 248.753 4.503 50 30 BJEARN CC(C)(C)C1CCC(N=Nc2ccccc2)CC1 ZINC000004933192 344843112 /nfs/dbraw/zinc/84/31/12/344843112.db2.gz HCQDGNNFQUGKIZ-UHFFFAOYSA-N 0 0 244.382 4.691 50 30 BJEARN C1CCCCCC[C@@H]2O[C@H]2CCCCCC1 ZINC000005225578 188457725 /nfs/dbraw/zinc/45/77/25/188457725.db2.gz DAJSMXMRMNHEBW-GJZGRUSLSA-N 0 0 224.388 4.839 50 30 BJEARN C1CCCCCC[C@H]2O[C@@H]2CCCCCC1 ZINC000005225582 188277196 /nfs/dbraw/zinc/27/71/96/188277196.db2.gz DAJSMXMRMNHEBW-HUUCEWRRSA-N 0 0 224.388 4.839 50 30 BJEARN C=C1N(c2ccccc2)c2ccccc2C1(C)C ZINC000005315049 188052390 /nfs/dbraw/zinc/05/23/90/188052390.db2.gz USVYORQGMLXJTN-UHFFFAOYSA-N 0 0 235.330 4.630 50 30 BJEARN CC[C@H](C)Cc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000005468495 171300132 /nfs/dbraw/zinc/30/01/32/171300132.db2.gz DNJQGRFZQMOYGM-AWEZNQCLSA-N 0 0 249.357 4.814 50 30 BJEARN CC(/C=C/C(=O)c1ccccc1)=C\c1ccccc1 ZINC000005494348 342764788 /nfs/dbraw/zinc/76/47/88/342764788.db2.gz JSFPOCREDUBASC-SQIWNDBBSA-N 0 0 248.325 4.529 50 30 BJEARN Cc1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000005543243 384119429 /nfs/dbraw/zinc/11/94/29/384119429.db2.gz AADDHKPYXUISGV-CPNJWEJPSA-N 0 0 245.325 4.899 50 30 BJEARN C=CCc1c(C)[nH]c2c(Cl)cccc2c1=S ZINC000005730166 191122969 /nfs/dbraw/zinc/12/29/69/191122969.db2.gz DTHPIPLUBUDGON-UHFFFAOYSA-N 0 0 249.766 4.588 50 30 BJEARN C[C@@H]1CC(=O)C2=C1CCCCCCCCCC2 ZINC000006037347 188312233 /nfs/dbraw/zinc/31/22/33/188312233.db2.gz RSJCZMMJWOHZNN-CYBMUJFWSA-N 0 0 234.383 4.807 50 30 BJEARN CC(/C=C/C(=O)c1ccccc1)=C/c1ccccc1 ZINC000006360599 342776960 /nfs/dbraw/zinc/77/69/60/342776960.db2.gz JSFPOCREDUBASC-NQDQBVNISA-N 0 0 248.325 4.529 50 30 BJEARN C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000008234282 187363823 /nfs/dbraw/zinc/36/38/23/187363823.db2.gz NPNUFJAVOOONJE-GFUGXAQUSA-N 0 0 204.357 4.725 50 30 biogenic,in-vitro BJEARN C/C(=N\O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C ZINC000008240641 187248606 /nfs/dbraw/zinc/24/86/06/187248606.db2.gz BSXAZNHCLLAQBJ-FIWZSLJUSA-N 0 0 249.398 4.779 50 30 BJEARN C/C(=N\O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C ZINC000008298157 219810504 /nfs/dbraw/zinc/81/05/04/219810504.db2.gz BSXAZNHCLLAQBJ-ZJACZCSNSA-N 0 0 249.398 4.779 50 30 BJEARN [N-]=[N+]=Nc1ccsc1C1SCCCS1 ZINC000008383149 187413636 /nfs/dbraw/zinc/41/36/36/187413636.db2.gz AUOADECDKHJCTR-UHFFFAOYSA-N 0 0 243.382 4.559 50 30 BJEARN CC(C)=CCC/C(C)=C\CC(C)(C)/C=N/O ZINC000012379220 188279431 /nfs/dbraw/zinc/27/94/31/188279431.db2.gz QTVXPFTYJNJXNP-IXDRHEJISA-N 0 0 223.360 4.555 50 30 BJEARN C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@@H]12 ZINC000012653306 370928112 /nfs/dbraw/zinc/92/81/12/370928112.db2.gz GLFDCGKHCDCFLI-VJUNAUMWSA-N 0 0 242.362 4.509 50 30 BJEARN C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12 ZINC000012653311 370927900 /nfs/dbraw/zinc/92/79/00/370927900.db2.gz GLFDCGKHCDCFLI-KKBVYLPWSA-N 0 0 242.362 4.509 50 30 BJEARN C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]12 ZINC000012653314 370928378 /nfs/dbraw/zinc/92/83/78/370928378.db2.gz GLFDCGKHCDCFLI-BASLNEPJSA-N 0 0 242.362 4.509 50 30 BJEARN C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@H]12 ZINC000012653319 370928201 /nfs/dbraw/zinc/92/82/01/370928201.db2.gz GLFDCGKHCDCFLI-WBQNTZJQSA-N 0 0 242.362 4.509 50 30 BJEARN C=C(C)[C@@H]1C[C@@H](CC(C)C)O[C@@H]1c1ccccc1 ZINC000012654225 370928032 /nfs/dbraw/zinc/92/80/32/370928032.db2.gz NVMGRFPZTHTFKJ-IXDOHACOSA-N 0 0 244.378 4.755 50 30 BJEARN C=C(C)[C@@H]1C[C@H](CC(C)C)O[C@@H]1c1ccccc1 ZINC000012654228 370928095 /nfs/dbraw/zinc/92/80/95/370928095.db2.gz NVMGRFPZTHTFKJ-YESZJQIVSA-N 0 0 244.378 4.755 50 30 BJEARN C/C(=N\c1ccc(Cl)cc1)c1ccsc1 ZINC000013465887 187251221 /nfs/dbraw/zinc/25/12/21/187251221.db2.gz OYCUKWNDZVKANQ-NTEUORMPSA-N 0 0 235.739 4.542 50 30 BJEARN C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C ZINC000014096289 187363974 /nfs/dbraw/zinc/36/39/74/187363974.db2.gz OPFTUNCRGUEPRZ-QLFBSQMISA-N 0 0 204.357 4.747 50 30 endogenous,in-man BJEARN CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000016947784 188107030 /nfs/dbraw/zinc/10/70/30/188107030.db2.gz HHOGBTJTEXAETC-UHFFFAOYSA-N 0 0 235.330 4.523 50 30 BJEARN CC(C)(C)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000016947787 362960273 /nfs/dbraw/zinc/96/02/73/362960273.db2.gz HKVFGNZQHQXHDZ-UHFFFAOYSA-N 0 0 235.330 4.523 50 30 BJEARN CC(C)(C)c1ccc(-c2ccccc2C#N)cc1 ZINC000016947799 188106783 /nfs/dbraw/zinc/10/67/83/188106783.db2.gz HRZWFFZOFDLGMQ-UHFFFAOYSA-N 0 0 235.330 4.523 50 30 BJEARN Clc1ccc(/N=C/C=C/c2ccccc2)cc1 ZINC000016998621 362982943 /nfs/dbraw/zinc/98/29/43/362982943.db2.gz ZXZVTWCIZIOXIQ-FZHIPVGDSA-N 0 0 241.721 4.756 50 30 BJEARN Clc1cccc(/N=C/C=C/c2ccccc2)c1 ZINC000017023784 356368419 /nfs/dbraw/zinc/36/84/19/356368419.db2.gz KAWRHCVFQIILQA-NSYQEJESSA-N 0 0 241.721 4.756 50 30 BJEARN C(=N/c1cccc2ccccc21)\c1ccccc1 ZINC000018056404 166229659 /nfs/dbraw/zinc/22/96/59/166229659.db2.gz NQPYSYDZNCHIQY-QGOAFFKASA-N 0 0 231.298 4.590 50 30 BJEARN C(=C/C/C=N/c1ccccc1)\C=N\c1ccccc1 ZINC000018100176 166225410 /nfs/dbraw/zinc/22/54/10/166225410.db2.gz OYTZUGLPJZKBKS-CSRPTTBYSA-N 0 0 248.329 4.738 50 30 BJEARN CC(=N\c1ccccc1)/C(C)=N/c1ccccc1 ZINC000018141712 187252116 /nfs/dbraw/zinc/25/21/16/187252116.db2.gz KLYTUKWIWXAUFO-HBKJEHTGSA-N 0 0 236.318 4.572 50 30 BJEARN C/C(=N\O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C ZINC000018190153 187251586 /nfs/dbraw/zinc/25/15/86/187251586.db2.gz BSXAZNHCLLAQBJ-OBJZPPEVSA-N 0 0 249.398 4.779 50 30 BJEARN C/C(=N\O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C ZINC000018190156 342933629 /nfs/dbraw/zinc/93/36/29/342933629.db2.gz BSXAZNHCLLAQBJ-FAMIKWFESA-N 0 0 249.398 4.779 50 30 BJEARN N#Cc1ccc(Oc2cccc3ccccc32)cc1 ZINC000021014471 388788895 /nfs/dbraw/zinc/78/88/95/388788895.db2.gz VNBNEQQFOAFZLG-UHFFFAOYSA-N 0 0 245.281 4.504 50 30 BJEARN N#Cc1ccccc1Oc1ccc2ccccc2c1 ZINC000021502604 181149930 /nfs/dbraw/zinc/14/99/30/181149930.db2.gz QGWGXDZTSVIHTI-UHFFFAOYSA-N 0 0 245.281 4.504 50 30 BJEARN C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000030726969 188234064 /nfs/dbraw/zinc/23/40/64/188234064.db2.gz NPNUFJAVOOONJE-FLFDDASRSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN C#Cc1ccc(C2CCC(CCC)CC2)cc1 ZINC000032098724 356696731 /nfs/dbraw/zinc/69/67/31/356696731.db2.gz HLUVLSYQSNGSKG-UHFFFAOYSA-N 0 0 226.363 4.742 50 30 BJEARN CC(C)CCCCCCCCCCC=O ZINC000033606582 398012604 /nfs/dbraw/zinc/01/26/04/398012604.db2.gz OQWNKUAZQSLNSR-UHFFFAOYSA-N 0 0 212.377 4.742 50 30 endogenous,in-man BJEARN N#Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 ZINC000034002765 181094136 /nfs/dbraw/zinc/09/41/36/181094136.db2.gz BDRRCKFRNRAPCB-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN CC(=C\c1ccccc1)/C=C\C(=O)c1ccccc1 ZINC000034943197 343281585 /nfs/dbraw/zinc/28/15/85/343281585.db2.gz JSFPOCREDUBASC-FSALDASDSA-N 0 0 248.325 4.529 50 30 BJEARN CC(/C=C\C(=O)c1ccccc1)=C/c1ccccc1 ZINC000034943198 187257122 /nfs/dbraw/zinc/25/71/22/187257122.db2.gz JSFPOCREDUBASC-ZJQKOVPWSA-N 0 0 248.325 4.529 50 30 BJEARN CCCCCCCCCCCCCC(=O)OC ZINC000036431114 343318757 /nfs/dbraw/zinc/31/87/57/343318757.db2.gz ZAZKJZBWRNNLDS-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 endogenous,in-man BJEARN C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)CC[C@]21C ZINC000038294409 323236441 /nfs/dbraw/zinc/23/64/41/323236441.db2.gz WPLPVGVVCZXORC-XOSAIJSUSA-N 0 0 248.410 4.764 50 30 BJEARN N#CC1(c2cccc3ccccc32)CCCCC1 ZINC000038891194 181031648 /nfs/dbraw/zinc/03/16/48/181031648.db2.gz BPSLHIXVOQWSSO-UHFFFAOYSA-N 0 0 235.330 4.565 50 30 BJEARN C=C(F)CCCCCCCCC(=O)OC(C)C ZINC000039020720 350354785 /nfs/dbraw/zinc/35/47/85/350354785.db2.gz VTKKSIGINUBGMM-UHFFFAOYSA-N 0 0 244.350 4.542 50 30 BJEARN C=C(C)CCCSc1nc2ccccc2s1 ZINC000043199191 262790087 /nfs/dbraw/zinc/79/00/87/262790087.db2.gz KTOZRYREIIJOKR-UHFFFAOYSA-N 0 0 249.404 4.745 50 30 BJEARN C=C(Cl)Cc1ccc(Oc2ccccc2)cc1 ZINC000043208777 352630394 /nfs/dbraw/zinc/63/03/94/352630394.db2.gz KNPVDHYUBRXPCV-UHFFFAOYSA-N 0 0 244.721 4.774 50 30 BJEARN C=C(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000043208779 187529309 /nfs/dbraw/zinc/52/93/09/187529309.db2.gz LXRTWJFRIGXCQF-UHFFFAOYSA-N 0 0 224.303 4.598 50 30 BJEARN C=C1CC/C=C(\C)CC[C@@H]2[C@H]1CC2(C)C ZINC000049538667 188046160 /nfs/dbraw/zinc/04/61/60/188046160.db2.gz NPNUFJAVOOONJE-QWAJQTJBSA-N 0 0 204.357 4.725 50 30 biogenic,in-vitro BJEARN C=C1CC/C=C(/C)CC[C@@H]2[C@H]1CC2(C)C ZINC000049538668 353167971 /nfs/dbraw/zinc/16/79/71/353167971.db2.gz NPNUFJAVOOONJE-ULKYWBSGSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@@]2(C)C1 ZINC000049538669 188219255 /nfs/dbraw/zinc/21/92/55/188219255.db2.gz QEBNYNLSCGVZOH-UMVBOHGHSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1 ZINC000049538670 188440605 /nfs/dbraw/zinc/44/06/05/188440605.db2.gz QEBNYNLSCGVZOH-GZBFAFLISA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@]2(C)C1 ZINC000049538671 353168239 /nfs/dbraw/zinc/16/82/39/353168239.db2.gz QEBNYNLSCGVZOH-GUTXKFCHSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN C=C1CC/C=C(\C)CC[C@H]2[C@@H]1CC2(C)C ZINC000049586678 187357066 /nfs/dbraw/zinc/35/70/66/187357066.db2.gz NPNUFJAVOOONJE-BLOBHPOZSA-N 0 0 204.357 4.725 50 30 biogenic,in-vitro BJEARN C=C1CC/C=C(/C)CC[C@H]2[C@@H]1CC2(C)C ZINC000049586679 188045623 /nfs/dbraw/zinc/04/56/23/188045623.db2.gz NPNUFJAVOOONJE-FGHOCRGKSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN CCCCCCCCCc1nc2ccccc2[nH]1 ZINC000050704687 133470132 /nfs/dbraw/zinc/47/01/32/133470132.db2.gz YECSLYXTXWSKBO-UHFFFAOYSA-N 0 0 244.382 4.856 50 30 BJEARN CCCCCCCn1c2ccccc2nc1CC ZINC000050861283 387349982 /nfs/dbraw/zinc/34/99/82/387349982.db2.gz KZSFHSFZDDWZDT-UHFFFAOYSA-N 0 0 244.382 4.569 50 30 BJEARN C=C1CC/C=C(/C)CC[C@H]2[C@H]1CC2(C)C ZINC000051421382 386835653 /nfs/dbraw/zinc/83/56/53/386835653.db2.gz NPNUFJAVOOONJE-BJLYVFBQSA-N 0 0 204.357 4.725 50 30 endogenous,in-man BJEARN CCCCCCCCCCc1cccnc1 ZINC000059075840 520025173 /nfs/dbraw/zinc/02/51/73/520025173.db2.gz NNEYEQMCIJZAOS-UHFFFAOYSA-N 0 0 219.372 4.765 50 30 BJEARN C=CC(=O)OCCCCCCCCCCCC ZINC000059076597 385040035 /nfs/dbraw/zinc/04/00/35/385040035.db2.gz PBOSTUDLECTMNL-UHFFFAOYSA-N 0 0 240.387 4.637 50 30 BJEARN CCCCCCCCCCCCS ZINC000059144932 187956466 /nfs/dbraw/zinc/95/64/66/187956466.db2.gz WNAHIZMDSQCWRP-UHFFFAOYSA-N 0 0 202.407 4.837 50 30 BJEARN CCCCCCCCCCCCOC(=O)CC ZINC000059283873 385043370 /nfs/dbraw/zinc/04/33/70/385043370.db2.gz FVGJPCFYGPKBKJ-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 endogenous,in-man BJEARN CCCCCCCCCCCCCOC(C)=O ZINC000059725169 385054357 /nfs/dbraw/zinc/05/43/57/385054357.db2.gz ZDRNMODJXFOYMN-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 BJEARN C#CC(c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000067340226 166112992 /nfs/dbraw/zinc/11/29/92/166112992.db2.gz COLQZDKSHCVWDU-UHFFFAOYSA-N 0 0 248.369 4.652 50 30 BJEARN C=C(C)CCC[C@H](C)/C=C\C#Cc1ccccc1 ZINC000068564179 384753353 /nfs/dbraw/zinc/75/33/53/384753353.db2.gz JZPYUFAUNSGMGF-CGICMKJESA-N 0 0 238.374 4.977 50 30 BJEARN C=C(C)CCC[C@H](C)/C=C/C#Cc1ccccc1 ZINC000068564181 188483606 /nfs/dbraw/zinc/48/36/06/188483606.db2.gz JZPYUFAUNSGMGF-VDZSZVPASA-N 0 0 238.374 4.977 50 30 BJEARN C=C(C)CCC[C@@H](C)/C=C\C#Cc1ccccc1 ZINC000068564184 384754576 /nfs/dbraw/zinc/75/45/76/384754576.db2.gz JZPYUFAUNSGMGF-GJBHZFNWSA-N 0 0 238.374 4.977 50 30 BJEARN C=C(C)CCC[C@@H](C)/C=C/C#Cc1ccccc1 ZINC000068564186 384753271 /nfs/dbraw/zinc/75/32/71/384753271.db2.gz JZPYUFAUNSGMGF-ZBZNSMLMSA-N 0 0 238.374 4.977 50 30 BJEARN CCCC[C@@H](CC)C[C@@H](CC)COCCC#N ZINC000071196138 384154634 /nfs/dbraw/zinc/15/46/34/384154634.db2.gz WEFPCHAUCWRXRS-HUUCEWRRSA-N 0 0 239.403 4.549 50 30 BJEARN CCCC[C@H](CC)C[C@@H](CC)COCCC#N ZINC000071196139 169000070 /nfs/dbraw/zinc/00/00/70/169000070.db2.gz WEFPCHAUCWRXRS-LSDHHAIUSA-N 0 0 239.403 4.549 50 30 BJEARN CCCC[C@@H](CC)C[C@H](CC)COCCC#N ZINC000071196140 384154156 /nfs/dbraw/zinc/15/41/56/384154156.db2.gz WEFPCHAUCWRXRS-CABCVRRESA-N 0 0 239.403 4.549 50 30 BJEARN CCCC[C@H](CC)C[C@H](CC)COCCC#N ZINC000071196141 168999990 /nfs/dbraw/zinc/99/99/90/168999990.db2.gz WEFPCHAUCWRXRS-GJZGRUSLSA-N 0 0 239.403 4.549 50 30 BJEARN C=CCCCCCCCCCSC(C)=O ZINC000071773576 387114764 /nfs/dbraw/zinc/11/47/64/387114764.db2.gz SHNFVLZZKWMGSP-UHFFFAOYSA-N 0 0 228.401 4.573 50 30 BJEARN CC1=C2C[C@]3(C)CCC(=O)C=C3C[C@]2(C)CCC1 ZINC000071786181 387288448 /nfs/dbraw/zinc/28/84/48/387288448.db2.gz FVUAOJFIFWSQEZ-IRXDYDNUSA-N 0 0 244.378 4.583 50 30 BJEARN C=C/C=C1\CCCC(CCC(=C)C)=C1C ZINC000071786703 356374119 /nfs/dbraw/zinc/37/41/19/356374119.db2.gz GDECQUGFNPWPBJ-VGOFMYFVSA-N 0 0 202.341 4.956 50 30 BJEARN C#Cc1ccccc1-c1ccccc1C=C(C)C ZINC000071787028 356374559 /nfs/dbraw/zinc/37/45/59/356374559.db2.gz QHRTUHOCLXLEES-UHFFFAOYSA-N 0 0 232.326 4.758 50 30 BJEARN C=C(C)Cc1ccc(CCCCC)cc1 ZINC000071795067 387113830 /nfs/dbraw/zinc/11/38/30/387113830.db2.gz KNYLAPQRZNAVFX-UHFFFAOYSA-N 0 0 202.341 4.538 50 30 BJEARN C=C(Cl)Cc1ccc(CCCCC)cc1 ZINC000071795068 387114420 /nfs/dbraw/zinc/11/44/20/387114420.db2.gz YCONYDOOMWBBEU-UHFFFAOYSA-N 0 0 222.759 4.714 50 30 BJEARN C=C(Cl)CCc1ccc(C(C)(C)C)cc1 ZINC000071795082 387113955 /nfs/dbraw/zinc/11/39/55/387113955.db2.gz RIZQQPUJKPQEBY-UHFFFAOYSA-N 0 0 222.759 4.669 50 30 BJEARN C=C(C)CCc1ccc(Cl)cc1Cl ZINC000071795089 188220825 /nfs/dbraw/zinc/22/08/25/188220825.db2.gz ZMQUYBZSYLZPLU-UHFFFAOYSA-N 0 0 215.123 4.502 50 30 BJEARN C=C(Cl)CCc1cc(Cl)ccc1Cl ZINC000071795093 387114524 /nfs/dbraw/zinc/11/45/24/387114524.db2.gz UKMQPBJUGKHHKH-UHFFFAOYSA-N 0 0 235.541 4.679 50 30 BJEARN C=C(Cl)CCc1ccc(Cl)cc1Cl ZINC000071795094 387114143 /nfs/dbraw/zinc/11/41/43/387114143.db2.gz JJSBRLRCUOVZSV-UHFFFAOYSA-N 0 0 235.541 4.679 50 30 BJEARN C=C(C)CCc1ccccc1-c1ccccc1 ZINC000071795148 387113822 /nfs/dbraw/zinc/11/38/22/387113822.db2.gz XZLMDYCEHGRYDD-UHFFFAOYSA-N 0 0 222.331 4.862 50 30 BJEARN C=C(Cl)Cc1ccc(-c2ccccc2)cc1 ZINC000071795152 387115112 /nfs/dbraw/zinc/11/51/12/387115112.db2.gz TWJKFLHXQUWFOC-UHFFFAOYSA-N 0 0 228.722 4.649 50 30 BJEARN C=C(Cl)Cc1ccccc1-c1ccccc1 ZINC000071795158 387114363 /nfs/dbraw/zinc/11/43/63/387114363.db2.gz VDBROMXYHYAAMU-UHFFFAOYSA-N 0 0 228.722 4.649 50 30 BJEARN C=C(Cl)Cc1c(C)c(C)c(C)c(C)c1C ZINC000071795192 187359716 /nfs/dbraw/zinc/35/97/16/187359716.db2.gz FFHPAEAGUWHUAL-UHFFFAOYSA-N 0 0 222.759 4.524 50 30 BJEARN C=C(Cl)Cc1c(C)cc(C(C)(C)C)cc1C ZINC000071795196 188047635 /nfs/dbraw/zinc/04/76/35/188047635.db2.gz KUXUMCYJXVZWPE-UHFFFAOYSA-N 0 0 236.786 4.896 50 30 BJEARN C=C(C)Cc1c(C)cc(C(C)(C)C)cc1C ZINC000071795200 187359625 /nfs/dbraw/zinc/35/96/25/187359625.db2.gz HTKAHHGVRDVRBW-UHFFFAOYSA-N 0 0 216.368 4.720 50 30 BJEARN C=C(Cl)CCc1cc(Cl)cc(Cl)c1 ZINC000071795238 188047361 /nfs/dbraw/zinc/04/73/61/188047361.db2.gz YENDAMOBXNJNJY-UHFFFAOYSA-N 0 0 235.541 4.679 50 30 BJEARN C=C(Cl)CCc1ccc(Cl)c(Cl)c1 ZINC000071795245 188221119 /nfs/dbraw/zinc/22/11/19/188221119.db2.gz DHQIOJAQSUZTSB-UHFFFAOYSA-N 0 0 235.541 4.679 50 30 BJEARN C=C(C)CCc1ccc(Cl)c(Cl)c1 ZINC000071795247 387114787 /nfs/dbraw/zinc/11/47/87/387114787.db2.gz NVEOKVBXFPRDLZ-UHFFFAOYSA-N 0 0 215.123 4.502 50 30 BJEARN C=C(C)CCc1cc(Cl)cc(Cl)c1 ZINC000071795253 387114011 /nfs/dbraw/zinc/11/40/11/387114011.db2.gz CJQWWMUVNDSMME-UHFFFAOYSA-N 0 0 215.123 4.502 50 30 BJEARN C=C(C)CCc1cc(Cl)ccc1Cl ZINC000071795258 387114754 /nfs/dbraw/zinc/11/47/54/387114754.db2.gz KCCXPBKBJYBOLZ-UHFFFAOYSA-N 0 0 215.123 4.502 50 30 BJEARN C=C(C)CCc1c(Cl)cccc1Cl ZINC000071795259 387113801 /nfs/dbraw/zinc/11/38/01/387113801.db2.gz HADDGRQESSSVBY-UHFFFAOYSA-N 0 0 215.123 4.502 50 30 BJEARN C=C(Cl)CCc1c(Cl)cccc1Cl ZINC000071795262 187359101 /nfs/dbraw/zinc/35/91/01/187359101.db2.gz APYOCMMXPKIBCC-UHFFFAOYSA-N 0 0 235.541 4.679 50 30 BJEARN C=C(Cl)CCc1ccc2ccccc2c1 ZINC000071795297 387114248 /nfs/dbraw/zinc/11/42/48/387114248.db2.gz MIRGDJPXMJDIEG-UHFFFAOYSA-N 0 0 216.711 4.525 50 30 BJEARN N#Cc1ccccc1-c1cc(Cl)cc(Cl)c1 ZINC000074937814 181144257 /nfs/dbraw/zinc/14/42/57/181144257.db2.gz NEXCBHABDVODHH-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN N#Cc1ccccc1-c1ccc(Cl)c(Cl)c1 ZINC000074937844 181144299 /nfs/dbraw/zinc/14/42/99/181144299.db2.gz RRYLFNBGSUJUSU-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN C=C(C)c1cccc2c(C(=C)C)cccc12 ZINC000075259954 356923417 /nfs/dbraw/zinc/92/34/17/356923417.db2.gz UZMWDTVBYPAEMH-UHFFFAOYSA-N 0 0 208.304 4.906 50 30 BJEARN Cc1ccc(C#Cc2cc3ccccc3s2)cc1 ZINC000075260618 188471524 /nfs/dbraw/zinc/47/15/24/188471524.db2.gz WCLOYMCEXYXKPT-UHFFFAOYSA-N 0 0 248.350 4.610 50 30 BJEARN N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 ZINC000075872971 181095389 /nfs/dbraw/zinc/09/53/89/181095389.db2.gz XKKHXUBQXXOEKO-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN N#Cc1ccc(-c2ccc(Cl)cc2)cc1Cl ZINC000085472201 181095196 /nfs/dbraw/zinc/09/51/96/181095196.db2.gz ZLMSZSIKLQYTMI-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN N#Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1 ZINC000085476808 188142944 /nfs/dbraw/zinc/14/29/44/188142944.db2.gz HARYBHGSKGMXJG-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN N#Cc1ccc(-c2cccc(Cl)c2)cc1Cl ZINC000085476891 181094704 /nfs/dbraw/zinc/09/47/04/181094704.db2.gz UMRMTRVYHJFULT-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN N#Cc1cccc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000085477076 188316630 /nfs/dbraw/zinc/31/66/30/188316630.db2.gz VYAILQQUZKYPQL-UHFFFAOYSA-N 0 0 248.112 4.532 50 30 BJEARN CCCCCCCCCCCC(=O)OCCC ZINC000085590383 384956200 /nfs/dbraw/zinc/95/62/00/384956200.db2.gz FTBUKOLPOATXGV-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 BJEARN C=C(Cl)CCCc1cc(F)cc(Cl)c1 ZINC000085650675 388092387 /nfs/dbraw/zinc/09/23/87/388092387.db2.gz SZYNQWXNUVFOAP-UHFFFAOYSA-N 0 0 233.113 4.554 50 30 BJEARN CCCCCCCCCC(=O)OCCCCC ZINC000085936592 384973645 /nfs/dbraw/zinc/97/36/45/384973645.db2.gz BGYFCELTJPRWBA-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 endogenous,in-man BJEARN CCCCCCCCCCCCC(=O)OCC ZINC000086002083 388099043 /nfs/dbraw/zinc/09/90/43/388099043.db2.gz QJYYMNOTJXIOBP-UHFFFAOYSA-N 0 0 242.403 4.861 50 30 in-man BJEARN N#Cc1cccc(Oc2cccc3ccccc32)c1 ZINC000090567850 181143652 /nfs/dbraw/zinc/14/36/52/181143652.db2.gz NOUMVXHOGLJHEH-UHFFFAOYSA-N 0 0 245.281 4.504 50 30 BJEARN Cc1cc(C)cc(/N=C/c2ccc(Cl)cc2)c1 ZINC000095851160 387289773 /nfs/dbraw/zinc/28/97/73/387289773.db2.gz RCFAHJMENQRFOE-LICLKQGHSA-N 0 0 243.737 4.707 50 30 BJEARN C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@@H]1C(=C)C ZINC000095910864 387006934 /nfs/dbraw/zinc/00/69/34/387006934.db2.gz OPFTUNCRGUEPRZ-RBSFLKMASA-N 0 0 204.357 4.747 50 30 endogenous,in-man BJEARN CCCCCCCCn1c(C)nc2ccccc21 ZINC000097949417 387467912 /nfs/dbraw/zinc/46/79/12/387467912.db2.gz GDYXYOQEKMAOEN-UHFFFAOYSA-N 0 0 244.382 4.705 50 30 BJEARN CCCCCCCCCCCCOCCC#N ZINC000097957437 187629403 /nfs/dbraw/zinc/62/94/03/187629403.db2.gz ARSMZQPQPVWIFJ-UHFFFAOYSA-N 0 0 239.403 4.838 50 30 BJEARN CCCCCCCSc1nc2ccccc2[nH]1 ZINC000097985248 384410958 /nfs/dbraw/zinc/41/09/58/384410958.db2.gz WXXMCRNIEVMWKH-UHFFFAOYSA-N 0 0 248.395 4.625 50 30 BJEARN CCC[C@H]1CC[C@H](c2ccc(C#N)c(F)c2)CC1 ZINC000100003419 169419897 /nfs/dbraw/zinc/41/98/97/169419897.db2.gz MEIZMSPIBFTTTE-BETUJISGSA-N 0 0 245.341 4.771 50 30 BJEARN CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003674 386791346 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30 BJEARN CCCCCCCCCCc1ccncc1 ZINC000100053013 520025735 /nfs/dbraw/zinc/02/57/35/520025735.db2.gz YHYRSCXMQFIFNC-UHFFFAOYSA-N 0 0 219.372 4.765 50 30 BJEARN C(=N\c1cccc2ccccc21)\c1ccccc1 ZINC000100058311 187629671 /nfs/dbraw/zinc/62/96/71/187629671.db2.gz NQPYSYDZNCHIQY-AQTBWJFISA-N 0 0 231.298 4.590 50 30 BJEARN CCCCCCCCOc1cccc(F)c1F ZINC000100066964 520044857 /nfs/dbraw/zinc/04/48/57/520044857.db2.gz ZHWFPPRUOLEOBE-UHFFFAOYSA-N 0 0 242.309 4.704 50 30 BJEARN C/C(=N/O)C1CCCCCCCCCCC1 ZINC000100087133 188149679 /nfs/dbraw/zinc/14/96/79/188149679.db2.gz FLDNYTWJVJMGNV-SQFISAMPSA-N 0 0 225.376 4.757 50 30 BJEARN CCCCCCCCCCC(=O)c1ccccn1 ZINC000100099478 519981658 /nfs/dbraw/zinc/98/16/58/519981658.db2.gz NHAZBLPRJWQVIM-UHFFFAOYSA-N 0 0 247.382 4.795 50 30 BJEARN CCCCCCCCCc1ccc(CCO)cc1 ZINC000100235123 168651288 /nfs/dbraw/zinc/65/12/88/168651288.db2.gz CTTNLEUTBRJTRF-UHFFFAOYSA-N 0 0 248.410 4.515 50 30 BJEARN C[C@H]1CC(=O)C2=C1CCCCCCCCCC2 ZINC000100247376 188179989 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