smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCC[C@H]1CCCS1 ZINC000001532148 560181568 /nfs/dbraw/zinc/18/15/68/560181568.db2.gz TXCPNHXTBUNQDW-HNNXBMFYSA-N 0 0 242.472 5.803 10 30 in-vitro BKEERN CCCCCCCCCCC[C@@H]1CCCS1 ZINC000001532149 560181564 /nfs/dbraw/zinc/18/15/64/560181564.db2.gz TXCPNHXTBUNQDW-OAHLLOKOSA-N 0 0 242.472 5.803 10 30 in-vitro BKEERN CCCCCCCCCCCCCS ZINC000001587634 168649566 /nfs/dbraw/zinc/64/95/66/168649566.db2.gz IPBROXKVGHZHJV-UHFFFAOYSA-N 0 0 216.434 5.227 10 30 BKEERN CCCCCCCCCCCC(=O)CCC ZINC000001606030 342705443 /nfs/dbraw/zinc/70/54/43/342705443.db2.gz QCJWNUNXTZOXCF-UHFFFAOYSA-N 0 0 226.404 5.277 10 30 BKEERN CCCCCCCCC[C@@H](C)CCCC ZINC000001606151 342705826 /nfs/dbraw/zinc/70/58/26/342705826.db2.gz SQKZZFHVQCSUHZ-HNNXBMFYSA-N 0 0 212.421 5.953 10 30 BKEERN C=C(CCC=C(C)C)[C@H]1CC=C(C)CC1 ZINC000001662871 187642107 /nfs/dbraw/zinc/64/21/07/187642107.db2.gz XZRVRYFILCSYSP-HNNXBMFYSA-N 0 0 204.357 5.035 10 30 endogenous,in-man BKEERN C=C(CCC=C(C)C)[C@@H]1CC=C(C)CC1 ZINC000001846611 386653693 /nfs/dbraw/zinc/65/36/93/386653693.db2.gz XZRVRYFILCSYSP-OAHLLOKOSA-N 0 0 204.357 5.035 10 30 endogenous,in-man BKEERN CCCCCCCCC[C@@H](CC)c1ccccc1 ZINC000002173408 384617086 /nfs/dbraw/zinc/61/70/86/384617086.db2.gz PGVOXXHNGYYHHB-QGZVFWFLSA-N 0 0 246.438 6.321 10 30 BKEERN CCCCCCCCC[C@H](CC)c1ccccc1 ZINC000002173412 384614868 /nfs/dbraw/zinc/61/48/68/384614868.db2.gz PGVOXXHNGYYHHB-KRWDZBQOSA-N 0 0 246.438 6.321 10 30 biogenic,in-vitro BKEERN CCCCCCC[C@@H](CCCC)c1ccccc1 ZINC000002173413 560186666 /nfs/dbraw/zinc/18/66/66/560186666.db2.gz NPAWGLOPXKCTCV-QGZVFWFLSA-N 0 0 246.438 6.321 10 30 in-vitro BKEERN CCCCCCC[C@H](CCCC)c1ccccc1 ZINC000002173414 560186700 /nfs/dbraw/zinc/18/67/00/560186700.db2.gz NPAWGLOPXKCTCV-KRWDZBQOSA-N 0 0 246.438 6.321 10 30 biogenic,in-vitro BKEERN CCCCCCCCCC[C@H](O)CCCC ZINC000002508097 357185107 /nfs/dbraw/zinc/18/51/07/357185107.db2.gz MEHHKSPCNQCVCK-OAHLLOKOSA-N 0 0 228.420 5.068 10 30 BKEERN CCCCCCCCCC/C=C/Cl ZINC000002510304 168649047 /nfs/dbraw/zinc/64/90/47/168649047.db2.gz TWZIVEXYNWAOMT-VAWYXSNFSA-N 0 0 202.769 5.270 10 30 BKEERN CCCCCCCCCCCCC[C@H]1CO1 ZINC000002559328 534984268 /nfs/dbraw/zinc/98/42/68/534984268.db2.gz QMIBIXKZPBEGTE-HNNXBMFYSA-N 0 0 226.404 5.086 10 30 BKEERN C=C[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000002563400 346511065 /nfs/dbraw/zinc/51/10/65/346511065.db2.gz YRTZHYFUDNIOGV-HUUCEWRRSA-N 0 0 210.405 5.441 10 30 BKEERN CCCCCCCCC[C@H](C)CCCC ZINC000002564135 342724564 /nfs/dbraw/zinc/72/45/64/342724564.db2.gz SQKZZFHVQCSUHZ-OAHLLOKOSA-N 0 0 212.421 5.953 10 30 BKEERN C=C(C)CCCCCCCCCCCC ZINC000002564152 346170364 /nfs/dbraw/zinc/17/03/64/346170364.db2.gz WSNMNSLVXDWAFZ-UHFFFAOYSA-N 0 0 210.405 5.874 10 30 BKEERN CCCCC1CCC(c2ccc(C#N)cc2)CC1 ZINC000002569895 371584553 /nfs/dbraw/zinc/58/45/53/371584553.db2.gz YYAVXASAKUOZJJ-UHFFFAOYSA-N 0 0 241.378 5.022 10 30 BKEERN CCC/C=C/C=C/CCCCCCCCC=O ZINC000003630789 387488665 /nfs/dbraw/zinc/48/86/65/387488665.db2.gz OSFASEAZCNYZBW-YTXTXJHMSA-N 0 0 236.399 5.219 10 30 in-vitro BKEERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC#N ZINC000005158532 342759097 /nfs/dbraw/zinc/75/90/97/342759097.db2.gz CXMUQCRSSKJBHD-NCZFFCEISA-N 0 0 231.383 5.319 10 30 BKEERN C=CC[C@H](Sc1ccccc1)c1ccccc1 ZINC000005283162 188584786 /nfs/dbraw/zinc/58/47/86/188584786.db2.gz DUIZRZCWSSTIAY-INIZCTEOSA-N 0 0 240.371 5.096 10 30 BKEERN C=CC[C@@H](Sc1ccccc1)c1ccccc1 ZINC000005283175 187363624 /nfs/dbraw/zinc/36/36/24/187363624.db2.gz DUIZRZCWSSTIAY-MRXNPFEDSA-N 0 0 240.371 5.096 10 30 BKEERN CCCC/C=C/CCCCCCCCCC=O ZINC000005509932 188277261 /nfs/dbraw/zinc/27/72/61/188277261.db2.gz AMTITFMUKRZZEE-AATRIKPKSA-N 0 0 238.415 5.443 10 30 BKEERN CC/C=C/C=C/CCCCCCCCCC=O ZINC000005761858 349271434 /nfs/dbraw/zinc/27/14/34/349271434.db2.gz ZTJGMVSDMQAJPE-VNKDHWASSA-N 0 0 236.399 5.219 10 30 BKEERN C=CCCCCCCCCCCCc1ccco1 ZINC000008830706 571692711 /nfs/dbraw/zinc/69/27/11/571692711.db2.gz KNKVJBRMGKXDGO-UHFFFAOYSA-N 0 0 248.410 5.909 10 30 endogenous,in-man BKEERN C=CCCCCCCCC/C=C/Cc1ccco1 ZINC000014771613 571723279 /nfs/dbraw/zinc/72/32/79/571723279.db2.gz MSYUAPLTGWCVMJ-VAWYXSNFSA-N 0 0 246.394 5.685 10 30 endogenous,in-man BKEERN CC/C=C/C/C=C\C/C=C/CCCCCCC=O ZINC000015269708 571739208 /nfs/dbraw/zinc/73/92/08/571739208.db2.gz NIPNNUONNZABRE-BXPSWRNBSA-N 0 0 248.410 5.385 10 30 endogenous,in-man BKEERN CCC/C=C/C=C\CCCCCCCCC=O ZINC000015273954 353339848 /nfs/dbraw/zinc/33/98/48/353339848.db2.gz OSFASEAZCNYZBW-DEQVHDEQSA-N 0 0 236.399 5.219 10 30 BKEERN CCCCC/C=C\CCCCCCCCC=O ZINC000015274070 352341986 /nfs/dbraw/zinc/34/19/86/352341986.db2.gz NBLCOWKIHZCSCF-SREVYHEPSA-N 0 0 238.415 5.443 10 30 BKEERN C=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1 ZINC000030730219 290802917 /nfs/dbraw/zinc/80/29/17/290802917.db2.gz XMRKUJJDDKYUHV-DFSVIBJJSA-N 0 0 204.357 5.035 10 30 biogenic,in-vitro BKEERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC=O ZINC000033841595 345816622 /nfs/dbraw/zinc/81/66/22/345816622.db2.gz IDHMAJKSCCNULC-QKXOVSGLSA-N 0 0 248.410 5.385 10 30 BKEERN CCCCC/C=C/CCCCCCCCC=O ZINC000033952213 385270350 /nfs/dbraw/zinc/27/03/50/385270350.db2.gz NBLCOWKIHZCSCF-VOTSOKGWSA-N 0 0 238.415 5.443 10 30 in-vitro BKEERN CC/C=C\C=C/CCCCCCCCCC=O ZINC000033953352 385269963 /nfs/dbraw/zinc/26/99/63/385269963.db2.gz ZTJGMVSDMQAJPE-OUPQRBNQSA-N 0 0 236.399 5.219 10 30 in-vitro BKEERN CC(C)=CCC/C(C)=C/CCC(C)(C)CC=O ZINC000034218218 343266510 /nfs/dbraw/zinc/26/65/10/343266510.db2.gz XWANRNDWDOTYFU-XNTDXEJSSA-N 0 0 236.399 5.075 10 30 BKEERN C=C(C)CCCCCCCOCc1ccccc1 ZINC000034458576 346287803 /nfs/dbraw/zinc/28/78/03/346287803.db2.gz GBBKORKCNOKTFR-UHFFFAOYSA-N 0 0 246.394 5.120 10 30 BKEERN CCC/C=C\C=C\CCCCCCCCC=O ZINC000034564624 358452117 /nfs/dbraw/zinc/45/21/17/358452117.db2.gz OSFASEAZCNYZBW-SCFJQAPRSA-N 0 0 236.399 5.219 10 30 in-vitro BKEERN C=CCCCCC/C=C\C/C=C\C/C=C\CC ZINC000056874651 188086138 /nfs/dbraw/zinc/08/61/38/188086138.db2.gz JXRNMQDTJAQLAQ-UTZXOHNXSA-N 0 0 232.411 5.982 10 30 in-vitro BKEERN C=C1/C=C\C(C)(C)CCC/C(C)=C\CC1 ZINC000057988992 386281135 /nfs/dbraw/zinc/28/11/35/386281135.db2.gz FNXUOGPQAOCFKU-NDFWULPDSA-N 0 0 204.357 5.035 10 30 BKEERN CCCCCCCNc1ccc(C)c(Cl)c1 ZINC000059088588 168655585 /nfs/dbraw/zinc/65/55/85/168655585.db2.gz QZGZVVIQKZWARM-UHFFFAOYSA-N 0 0 239.790 5.031 10 30 BKEERN CCCCCCCNc1ccc(C(C)(C)C)cc1 ZINC000059088695 168655701 /nfs/dbraw/zinc/65/57/01/168655701.db2.gz WFGXPUFITPBOOG-UHFFFAOYSA-N 0 0 247.426 5.366 10 30 BKEERN CCCCCCCCNc1ccc(CC)cc1 ZINC000059089098 168653281 /nfs/dbraw/zinc/65/32/81/168653281.db2.gz LBQFYTARTSQUNB-UHFFFAOYSA-N 0 0 233.399 5.021 10 30 BKEERN CCCCCCC[C@@H](C)Nc1ccccc1CC ZINC000059089946 168656418 /nfs/dbraw/zinc/65/64/18/168656418.db2.gz YKRZPGKHLXZXRC-OAHLLOKOSA-N 0 0 247.426 5.410 10 30 BKEERN CCCCCCC[C@H](C)Nc1ccccc1CC ZINC000059089948 168657848 /nfs/dbraw/zinc/65/78/48/168657848.db2.gz YKRZPGKHLXZXRC-HNNXBMFYSA-N 0 0 247.426 5.410 10 30 BKEERN CCCCCCCNc1ccc(Cl)cc1C ZINC000059090563 168655506 /nfs/dbraw/zinc/65/55/06/168655506.db2.gz SJSBBONKHVUJCD-UHFFFAOYSA-N 0 0 239.790 5.031 10 30 BKEERN CCCCCC#Cc1ccc(-c2ccccc2)cc1 ZINC000059101399 372139134 /nfs/dbraw/zinc/13/91/34/372139134.db2.gz HHSRKLFNDSZGIA-UHFFFAOYSA-N 0 0 248.369 5.285 10 30 BKEERN CCCCCCCCCCCCCCCC ZINC000059339763 345774309 /nfs/dbraw/zinc/77/43/09/345774309.db2.gz BNZUBFDIGSGOOJ-UHFFFAOYSA-N 0 0 225.440 6.302 10 30 BKEERN CCCCCCCC(=O)c1ccc(C(C)C)cc1 ZINC000059384261 372175486 /nfs/dbraw/zinc/17/54/86/372175486.db2.gz QNJMUVSEWQWBDJ-UHFFFAOYSA-N 0 0 246.394 5.353 10 30 BKEERN C#Cc1ccc(C2CCC(CCCC)CC2)cc1 ZINC000059601562 386420697 /nfs/dbraw/zinc/42/06/97/386420697.db2.gz FNETTYHDLBKKTL-UHFFFAOYSA-N 0 0 240.390 5.132 10 30 BKEERN CCCCCCCC/C=C\CCCCCC=O ZINC000059725567 342857826 /nfs/dbraw/zinc/85/78/26/342857826.db2.gz BLJFSPZWKBTYHR-KTKRTIGZSA-N 0 0 238.415 5.443 10 30 BKEERN C=CC[C@H](C)CCCCCCCCCCCC ZINC000060054150 342888277 /nfs/dbraw/zinc/88/82/77/342888277.db2.gz GSJVCUYTSZCIBA-KRWDZBQOSA-N 0 0 238.459 6.510 10 30 BKEERN C=CC[C@@H](C)CCCCCCCCCCCC ZINC000060054152 342888116 /nfs/dbraw/zinc/88/81/16/342888116.db2.gz GSJVCUYTSZCIBA-QGZVFWFLSA-N 0 0 238.459 6.510 10 30 BKEERN C=C(CCCCCC)CCCCCCCC ZINC000060107619 385070036 /nfs/dbraw/zinc/07/00/36/385070036.db2.gz ALLHOOZJEFGTPW-UHFFFAOYSA-N 0 0 224.432 6.264 10 30 BKEERN CCCCCCCCCCCC[C@H](C)[C@@H](C)O ZINC000060120730 188128159 /nfs/dbraw/zinc/12/81/59/188128159.db2.gz DEKUYNCVBPPRHT-JKSUJKDBSA-N 0 0 242.447 5.314 10 30 BKEERN CCCCCCCCCCCC[C@H](C)[C@H](C)O ZINC000060120734 188128525 /nfs/dbraw/zinc/12/85/25/188128525.db2.gz DEKUYNCVBPPRHT-HOTGVXAUSA-N 0 0 242.447 5.314 10 30 BKEERN C=CCc1ccc2ccc3cccc4ccc1c2c34 ZINC000060170924 342918476 /nfs/dbraw/zinc/91/84/76/342918476.db2.gz LLNXTSBAASOWJA-UHFFFAOYSA-N 0 0 242.321 5.313 10 30 BKEERN CCCCCCCCCCCCCCC ZINC000060312390 384289192 /nfs/dbraw/zinc/28/91/92/384289192.db2.gz YSMKEIQLJJMWAX-UHFFFAOYSA-N 0 0 211.413 5.912 10 30 BKEERN C=C[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000078215313 345875464 /nfs/dbraw/zinc/87/54/64/345875464.db2.gz YRTZHYFUDNIOGV-LSDHHAIUSA-N 0 0 210.405 5.441 10 30 BKEERN C=C[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000078215314 345875737 /nfs/dbraw/zinc/87/57/37/345875737.db2.gz YRTZHYFUDNIOGV-GJZGRUSLSA-N 0 0 210.405 5.441 10 30 BKEERN C=C[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000078215315 345875789 /nfs/dbraw/zinc/87/57/89/345875789.db2.gz YRTZHYFUDNIOGV-CABCVRRESA-N 0 0 210.405 5.441 10 30 BKEERN C=CCCCC/C=C\CCCCCCCC ZINC000078685637 187262499 /nfs/dbraw/zinc/26/24/99/187262499.db2.gz ZKGUVFWOQHIDON-SQFISAMPSA-N 0 0 222.416 6.040 10 30 BKEERN C=C(CCCC)c1cccc2ccccc21 ZINC000079408781 187262933 /nfs/dbraw/zinc/26/29/33/187262933.db2.gz AGTNAPDBBKCZRK-UHFFFAOYSA-N 0 0 210.320 5.043 10 30 BKEERN CCCCCCCCC(=O)CCCCCCC ZINC000079741458 188137209 /nfs/dbraw/zinc/13/72/09/188137209.db2.gz ALUNYBONRLSEIF-UHFFFAOYSA-N 0 0 240.431 5.667 10 30 BKEERN CCCCCCCCCCCc1ccc[nH]1 ZINC000083923779 343509474 /nfs/dbraw/zinc/50/94/74/343509474.db2.gz LIZHBNXWXKXCEF-UHFFFAOYSA-N 0 0 221.388 5.088 10 30 in-vitro BKEERN C=CCCCCC/C=C/C/C=C/C/C=C/CC ZINC000085487736 188098253 /nfs/dbraw/zinc/09/82/53/188098253.db2.gz JXRNMQDTJAQLAQ-LIFWOIOZSA-N 0 0 232.411 5.982 10 30 biogenic,in-vitro BKEERN C=CCCCCC/C=C\C/C=C/C/C=C\CC ZINC000085599347 188098330 /nfs/dbraw/zinc/09/83/30/188098330.db2.gz JXRNMQDTJAQLAQ-HUJJVUKMSA-N 0 0 232.411 5.982 10 30 BKEERN CCCCCCCC[C@@H](CCC)CCCC ZINC000085809558 571788571 /nfs/dbraw/zinc/78/85/71/571788571.db2.gz SCMYWAVVKSTDNI-INIZCTEOSA-N 0 0 226.448 6.344 10 30 endogenous,in-man BKEERN CCCCCCCC[C@H](CCC)CCCC ZINC000085809561 571788602 /nfs/dbraw/zinc/78/86/02/571788602.db2.gz SCMYWAVVKSTDNI-MRXNPFEDSA-N 0 0 226.448 6.344 10 30 endogenous,in-man BKEERN CCCCCCCCCCC[C@@H](C)CC ZINC000086052266 571794963 /nfs/dbraw/zinc/79/49/63/571794963.db2.gz HXUYUZCPGPKNGS-HNNXBMFYSA-N 0 0 212.421 5.953 10 30 endogenous,in-man BKEERN CCCCCCCCCCC[C@H](C)CC ZINC000086052267 571794785 /nfs/dbraw/zinc/79/47/85/571794785.db2.gz HXUYUZCPGPKNGS-OAHLLOKOSA-N 0 0 212.421 5.953 10 30 endogenous,in-man BKEERN C=C(C)CCC/C(C)=C1\CC=C(C)CC1 ZINC000090755923 560045724 /nfs/dbraw/zinc/04/57/24/560045724.db2.gz AAQGKZZPNFGAFB-CCEZHUSRSA-N 0 0 204.357 5.180 10 30 biogenic,in-vitro BKEERN C[C@H](S)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000095089569 177025976 /nfs/dbraw/zinc/02/59/76/177025976.db2.gz BQMGROKTHUHBLA-NSHDSACASA-N 0 0 248.435 5.026 10 30 BKEERN C[C@@H](S)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000095089570 176007308 /nfs/dbraw/zinc/00/73/08/176007308.db2.gz BQMGROKTHUHBLA-LLVKDONJSA-N 0 0 248.435 5.026 10 30 BKEERN CC(C)=CCC/C(C)=C\CC(C)(C)/C=C\C(C)=O ZINC000097411179 187628520 /nfs/dbraw/zinc/62/85/20/187628520.db2.gz YEYCQCQZZBZWBI-NXLJWDIOSA-N 0 0 248.410 5.241 10 30 BKEERN CCCCCCC/C=C\CCCCCCC ZINC000097950155 383990903 /nfs/dbraw/zinc/99/09/03/383990903.db2.gz KWEAIXVWPDMXCR-NXVVXOECSA-N 0 0 224.432 6.264 10 30 BKEERN CCCCCCCCCCCCC/C=C/CO ZINC000097978719 368412086 /nfs/dbraw/zinc/41/20/86/368412086.db2.gz MIDSQDHRRBSMIZ-CCEZHUSRSA-N 0 0 240.431 5.236 10 30 BKEERN C/C1=C/CCCCCCCCCCCCC1=O ZINC000098090295 384591072 /nfs/dbraw/zinc/59/10/72/384591072.db2.gz ZLICVGXIPCPPMS-SQFISAMPSA-N 0 0 236.399 5.197 10 30 BKEERN C#Cc1sccc1CCCCCCCCC ZINC000100012784 518366079 /nfs/dbraw/zinc/36/60/79/518366079.db2.gz JCEWZPAQTLFKOR-UHFFFAOYSA-N 0 0 234.408 5.023 10 30 BKEERN C=C(CCCCCC)c1cccc2ccccc21 ZINC000100034565 386823953 /nfs/dbraw/zinc/82/39/53/386823953.db2.gz IWMASCNMBSCMQB-UHFFFAOYSA-N 0 0 238.374 5.823 10 30 BKEERN CCCCCCCCCCc1cccs1 ZINC000100058559 386962008 /nfs/dbraw/zinc/96/20/08/386962008.db2.gz GOTHKCARNFTUSW-UHFFFAOYSA-N 0 0 224.413 5.431 10 30 BKEERN CCCCCCCC/C=C\CCCCCCO ZINC000100117594 168648479 /nfs/dbraw/zinc/64/84/79/168648479.db2.gz KKGMASVOOYPIGJ-KTKRTIGZSA-N 0 0 240.431 5.236 10 30 BKEERN CC/C=C\C/C=C\C/C=C\CCCCCCCC ZINC000100168581 167857274 /nfs/dbraw/zinc/85/72/74/167857274.db2.gz WTEJQXMWOMOBHJ-SVNQLWEDSA-N 0 0 248.454 6.596 10 30 BKEERN CCCCCCCc1c(O)ccc2ccccc21 ZINC000100297084 384631479 /nfs/dbraw/zinc/63/14/79/384631479.db2.gz ROOZGFKDNMRTJN-UHFFFAOYSA-N 0 0 242.362 5.058 10 30 BKEERN CCCCCCCCCn1ccc2ccccc21 ZINC000100472669 520033228 /nfs/dbraw/zinc/03/32/28/520033228.db2.gz ZUPSYUPZEVMBDK-UHFFFAOYSA-N 0 0 243.394 5.392 10 30 BKEERN CCCCCCCCCCCc1ccc(N)cc1 ZINC000100768957 343293978 /nfs/dbraw/zinc/29/39/78/343293978.db2.gz XTXBIDIDXGQFQT-UHFFFAOYSA-N 0 0 247.426 5.342 10 30 BKEERN CCCCCCCCCCCC[C@H](C)C=O ZINC000101105081 368411676 /nfs/dbraw/zinc/41/16/76/368411676.db2.gz MJHNFOWITPQFBW-HNNXBMFYSA-N 0 0 226.404 5.132 10 30 BKEERN CCCCCCCCCCCC[C@@H](C)C=O ZINC000101105083 368410582 /nfs/dbraw/zinc/41/05/82/368410582.db2.gz MJHNFOWITPQFBW-OAHLLOKOSA-N 0 0 226.404 5.132 10 30 BKEERN CCCCCCCCCC(F)(F)C(F)(F)F ZINC000103525660 188323421 /nfs/dbraw/zinc/32/34/21/188323421.db2.gz MIDIJKFBDMDHQL-UHFFFAOYSA-N 0 0 246.263 5.325 10 30 BKEERN CCCCCCCCCC/C=C/C(F)(F)F ZINC000103530795 168649431 /nfs/dbraw/zinc/64/94/31/168649431.db2.gz KFHGJWMEFGNAGL-VAWYXSNFSA-N 0 0 236.321 5.636 10 30 BKEERN C/C1=C\CCCCCCCCCCCCC1=O ZINC000103833689 187291543 /nfs/dbraw/zinc/29/15/43/187291543.db2.gz ZLICVGXIPCPPMS-FYWRMAATSA-N 0 0 236.399 5.197 10 30 BKEERN CCCCCCC[C@@H](O)c1ccc(CCC)cc1 ZINC000104040867 168657055 /nfs/dbraw/zinc/65/70/55/168657055.db2.gz QTUYUGQXNQJULS-QGZVFWFLSA-N 0 0 248.410 5.033 10 30 BKEERN CCCCCCCCC[C@](C)(O)CCCC ZINC000106401280 369115348 /nfs/dbraw/zinc/11/53/48/369115348.db2.gz HETIWSHUZYJIPG-OAHLLOKOSA-N 0 0 228.420 5.068 10 30 BKEERN CCCCCCCCCC[C@@H](O)CCCC ZINC000106401356 369115939 /nfs/dbraw/zinc/11/59/39/369115939.db2.gz MEHHKSPCNQCVCK-HNNXBMFYSA-N 0 0 228.420 5.068 10 30 BKEERN C=CC[C@H](CC)c1ccc(Cl)cc1Cl ZINC000107533627 368498915 /nfs/dbraw/zinc/49/89/15/368498915.db2.gz BJKCXWVKQQZKFG-VIFPVBQESA-N 0 0 229.150 5.063 10 30 BKEERN C=CC[C@@H](CC)c1ccc(Cl)cc1Cl ZINC000107533630 368499327 /nfs/dbraw/zinc/49/93/27/368499327.db2.gz BJKCXWVKQQZKFG-SECBINFHSA-N 0 0 229.150 5.063 10 30 BKEERN CCCCCCCCCC[C@@H]1CCCCC1=O ZINC000109653937 520025080 /nfs/dbraw/zinc/02/50/80/520025080.db2.gz OASJUYZPOKLVIY-OAHLLOKOSA-N 0 0 238.415 5.277 10 30 BKEERN CCCCCCCCCC[C@H]1CCCCC1=O ZINC000109653940 520025938 /nfs/dbraw/zinc/02/59/38/520025938.db2.gz OASJUYZPOKLVIY-HNNXBMFYSA-N 0 0 238.415 5.277 10 30 BKEERN CCCCCCCCCCCCCSC ZINC000113298709 368889089 /nfs/dbraw/zinc/88/90/89/368889089.db2.gz QVXOOYOFFITGCV-UHFFFAOYSA-N 0 0 230.461 5.660 10 30 BKEERN CCCCCCCCCCCCC(C)(C)O ZINC000114509202 344208099 /nfs/dbraw/zinc/20/80/99/344208099.db2.gz IBIINSQLHLWOMP-UHFFFAOYSA-N 0 0 228.420 5.068 10 30 BKEERN CCCCCCCCCC(=O)CCCC ZINC000114674677 370586374 /nfs/dbraw/zinc/58/63/74/370586374.db2.gz FMYDPGOHVVAIGP-YPKPFQOOSA-N 0 0 212.377 5.369 10 30 BKEERN CCCCCCC[C@@H](CCO)CCCCCC ZINC000116125342 368413362 /nfs/dbraw/zinc/41/33/62/368413362.db2.gz AVQZTOVGAJLQFB-INIZCTEOSA-N 0 0 242.447 5.316 10 30 BKEERN CCCCCCC[C@H](CCO)CCCCCC ZINC000116125345 368413735 /nfs/dbraw/zinc/41/37/35/368413735.db2.gz AVQZTOVGAJLQFB-MRXNPFEDSA-N 0 0 242.447 5.316 10 30 BKEERN CCCCCCCCCCCCCCCF ZINC000118530441 371024278 /nfs/dbraw/zinc/02/42/78/371024278.db2.gz DRKDLVHRJPXHJU-UHFFFAOYSA-N 0 0 230.411 6.047 10 30 BKEERN CCCCCCCCCCC/C=C/CCCO ZINC000136877725 345557943 /nfs/dbraw/zinc/55/79/43/345557943.db2.gz WUYAZKLSIGJCPM-OUKQBFOZSA-N 0 0 240.431 5.236 10 30 BKEERN CCCCCCCC[C@@H](C#N)c1ccc(F)cc1 ZINC000138249871 342804912 /nfs/dbraw/zinc/80/49/12/342804912.db2.gz LVFXEBRXBGNGIJ-HNNXBMFYSA-N 0 0 247.357 5.183 10 30 BKEERN CCCCCCCC[C@H](C#N)c1ccc(F)cc1 ZINC000138249984 342805026 /nfs/dbraw/zinc/80/50/26/342805026.db2.gz LVFXEBRXBGNGIJ-OAHLLOKOSA-N 0 0 247.357 5.183 10 30 BKEERN CCCCCCCCCCC1CCC(=O)CC1 ZINC000138685817 350830356 /nfs/dbraw/zinc/83/03/56/350830356.db2.gz QJIQWIMFIXEXSZ-UHFFFAOYSA-N 0 0 238.415 5.277 10 30 BKEERN CCCCCCC#CCCCCCCCC ZINC000140659207 372742552 /nfs/dbraw/zinc/74/25/52/372742552.db2.gz WBJNXHBNDYASJD-UHFFFAOYSA-N 0 0 222.416 5.711 10 30 BKEERN CCCCCCCCCc1cc(C)cc(C)c1O ZINC000140821198 368413261 /nfs/dbraw/zinc/41/32/61/368413261.db2.gz BPZHOENCTZZEFP-UHFFFAOYSA-N 0 0 248.410 5.302 10 30 BKEERN CCCCCCCCc1cc(C)sc1C ZINC000165407998 368413548 /nfs/dbraw/zinc/41/35/48/368413548.db2.gz FCVRQCVXDBRUHK-UHFFFAOYSA-N 0 0 224.413 5.268 10 30 BKEERN CCCCCCCCCC/C=C\C(F)(F)F ZINC000168069444 345835237 /nfs/dbraw/zinc/83/52/37/345835237.db2.gz KFHGJWMEFGNAGL-QXMHVHEDSA-N 0 0 236.321 5.636 10 30 BKEERN CCCCCC1(CCCCC)C=CC(=O)CC1 ZINC000196429094 397957677 /nfs/dbraw/zinc/95/76/77/397957677.db2.gz ARCSOGZCDURJHN-UHFFFAOYSA-N 0 0 236.399 5.053 10 30 BKEERN CCCCCCCCC/C=C/SC ZINC000198603122 347653695 /nfs/dbraw/zinc/65/36/95/347653695.db2.gz YRGNCZJTCDSCSI-VAWYXSNFSA-N 0 0 200.391 5.004 10 30 BKEERN C=CCCCCCCCCCC[C@H](C)CCC ZINC000205649764 560036339 /nfs/dbraw/zinc/03/63/39/560036339.db2.gz XIVNUKIBMOYBAB-QGZVFWFLSA-N 0 0 238.459 6.510 10 30 biogenic,in-vitro BKEERN CCCCCC/C=C\SCCCC ZINC000217728641 350070355 /nfs/dbraw/zinc/07/03/55/350070355.db2.gz HINNZOMLQNKNRS-BENRWUELSA-N 0 0 200.391 5.004 10 30 BKEERN CCCCCCCCC/C=C\C(F)(F)F ZINC000217946844 384363687 /nfs/dbraw/zinc/36/36/87/384363687.db2.gz LSRYERUSJYIXLY-KHPPLWFESA-N 0 0 222.294 5.246 10 30 BKEERN CCCCCCCCC/C(=N\O)c1ccccc1 ZINC000223265892 353521123 /nfs/dbraw/zinc/52/11/23/353521123.db2.gz LXSBGXHGVMTEGU-WUKNDPDISA-N 0 0 247.382 5.006 10 30 BKEERN C=CC1CCC([C@H]2CC[C@H](CC)CC2)CC1 ZINC000299803253 369362516 /nfs/dbraw/zinc/36/25/16/369362516.db2.gz DAWASSOYJAUGDK-DHAXNPMCSA-N 0 0 220.400 5.195 10 30 BKEERN C=CCCC1CCC([C@H]2CC[C@H](CC)CC2)CC1 ZINC000299803365 369362584 /nfs/dbraw/zinc/36/25/84/369362584.db2.gz LLTCKIUWGLQXNS-HFFNAHSWSA-N 0 0 248.454 5.975 10 30 BKEERN CCCCCCC/C=C\C(F)(F)C(F)(F)F ZINC000309150069 350804673 /nfs/dbraw/zinc/80/46/73/350804673.db2.gz QQJZAKKAQBMAHR-HJWRWDBZSA-N 0 0 244.247 5.101 10 30 BKEERN CCCCCCCc1ccc(C(=O)C(C)C)cc1 ZINC000575243004 386423709 /nfs/dbraw/zinc/42/37/09/386423709.db2.gz NZYWFOKERQXTPQ-UHFFFAOYSA-N 0 0 246.394 5.038 10 30 BKEERN CCCCCCCc1ccc(C(=O)CCC)cc1 ZINC000575243143 386426344 /nfs/dbraw/zinc/42/63/44/386426344.db2.gz STGABJCXICEMHS-UHFFFAOYSA-N 0 0 246.394 5.182 10 30 BKEERN C=C(C)c1cc(C(C)(C)C)cc(C)c1C(=C)C ZINC000575710969 386566851 /nfs/dbraw/zinc/56/68/51/386566851.db2.gz MLKBRIZVMROGQR-UHFFFAOYSA-N 0 0 228.379 5.359 10 30 BKEERN CCCCCCCCCCc1ccccc1C=O ZINC000584591727 358249911 /nfs/dbraw/zinc/24/99/11/358249911.db2.gz YEQVVDNMPMLNRV-UHFFFAOYSA-N 0 0 246.394 5.182 10 30 BKEERN CC/C(=C\C=N\c1ccccc1)CCC=C(C)C ZINC000584593381 358251364 /nfs/dbraw/zinc/25/13/64/358251364.db2.gz SIYBFSYMJSQGNT-KSQUNMIPSA-N 0 0 241.378 5.472 10 30 BKEERN CCCCCCC[C@@H](C#N)c1ccc(Cl)cc1 ZINC000584594693 358252055 /nfs/dbraw/zinc/25/20/55/358252055.db2.gz VEJXJANUMXKLNS-AWEZNQCLSA-N 0 0 249.785 5.308 10 30 BKEERN CCCCCCC[C@H](C#N)c1ccc(Cl)cc1 ZINC000584594694 358252231 /nfs/dbraw/zinc/25/22/31/358252231.db2.gz VEJXJANUMXKLNS-CQSZACIVSA-N 0 0 249.785 5.308 10 30 BKEERN C=CC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 ZINC000584613841 387100682 /nfs/dbraw/zinc/10/06/82/387100682.db2.gz FHPWWAAMPUHWPK-OPMHRUBESA-N 0 0 248.454 5.975 10 30 BKEERN C=CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CC)CC2)CC1 ZINC000584614028 387095787 /nfs/dbraw/zinc/09/57/87/387095787.db2.gz LLTCKIUWGLQXNS-OPMHRUBESA-N 0 0 248.454 5.975 10 30 BKEERN C=CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C)CC2)CC1 ZINC000584614042 387100156 /nfs/dbraw/zinc/10/01/56/387100156.db2.gz MFFNALJTHCXLNQ-GARHLSDISA-N 0 0 234.427 5.585 10 30 BKEERN C=CCc1cccc(-c2cccc(CC=C)c2C)c1 ZINC000584614203 358278995 /nfs/dbraw/zinc/27/89/95/358278995.db2.gz PNQJETILFHHKSF-UHFFFAOYSA-N 0 0 248.369 5.119 10 30 BKEERN C=CC[C@H]1CC[C@H]([C@H]2CC[C@H](CC)CC2)CC1 ZINC000584614302 358278799 /nfs/dbraw/zinc/27/87/99/358278799.db2.gz ZLCLBGDYTWCHHM-GARHLSDISA-N 0 0 234.427 5.585 10 30 BKEERN CCCCCCCc1cc(CCCCCC)c[nH]1 ZINC000584619691 358286102 /nfs/dbraw/zinc/28/61/02/358286102.db2.gz KYWAOIVISMHNQE-UHFFFAOYSA-N 0 0 249.442 5.650 10 30 BKEERN CCCCCCCc1cc2ccccc2cc1O ZINC000584626984 387128957 /nfs/dbraw/zinc/12/89/57/387128957.db2.gz YKRWGIPYHOLYKJ-UHFFFAOYSA-N 0 0 242.362 5.058 10 30 BKEERN CCCCCCCc1ccc2cc(O)ccc2c1 ZINC000584626987 387130073 /nfs/dbraw/zinc/13/00/73/387130073.db2.gz ZKCIFGDLWGFGHR-UHFFFAOYSA-N 0 0 242.362 5.058 10 30 BKEERN CCCCC/C=C\C/C=C\C/C=C\C(C)(C)C=O ZINC000584631443 358299064 /nfs/dbraw/zinc/29/90/64/358299064.db2.gz WJXFODBEYIKPSV-ORZIMQNZSA-N 0 0 248.410 5.241 10 30 BKEERN C=C[Si](C)(C)CCCCCCCCCC ZINC000584651735 358307011 /nfs/dbraw/zinc/30/70/11/358307011.db2.gz UXBPJUBZPCGNGI-UHFFFAOYSA-N 0 0 226.480 5.561 10 30 BKEERN