smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1C ZINC000000297221 178359445 /nfs/dbraw/zinc/35/94/45/178359445.db2.gz PHTGPSMQVDPFDD-VCHYOVAHSA-N 0 0 248.329 4.535 10 30 BJEERN Cc1cc(C)c(/N=C\c2ccc(F)cc2)c(C)c1 ZINC000000524189 383875332 /nfs/dbraw/zinc/87/53/32/383875332.db2.gz BBBRXOIOXROYSK-ZDLGFXPLSA-N 0 0 241.309 4.502 10 30 BJEERN C=C1CCCC(C)(C)[C@@]12CC=C(C)CC2 ZINC000000968468 560180229 /nfs/dbraw/zinc/18/02/29/560180229.db2.gz WLNGPDPILFYWKF-OAHLLOKOSA-N 0 0 204.357 4.869 10 30 biogenic,in-vitro BJEERN N#CCc1cc2ccc3cccc4ccc(c1)c2c34 ZINC000001041347 181048166 /nfs/dbraw/zinc/04/81/66/181048166.db2.gz AXTONQSVCXAXGI-UHFFFAOYSA-N 0 0 241.293 4.650 10 30 BJEERN C=CC/C(=C\CO)CC/C=C(\C)CCC=C(C)C ZINC000001553632 187875641 /nfs/dbraw/zinc/87/56/41/187875641.db2.gz WGMDJBRJVNSTHV-IUBLYSDUSA-N 0 0 248.410 4.954 10 30 BJEERN CCCCCCCCCCC/C=C/[N+](=O)[O-] ZINC000001583541 584942110 /nfs/dbraw/zinc/94/21/10/584942110.db2.gz FQVYCQNAJYLLDY-OUKQBFOZSA-N 0 0 227.348 4.698 10 30 BJEERN C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C ZINC000001588536 560182734 /nfs/dbraw/zinc/18/27/34/560182734.db2.gz WEZDOYDDKIHCLM-RBSFLKMASA-N 0 0 204.357 4.725 10 30 in-vitro BJEERN CCCCCCCCC(=O)CCCCC ZINC000001606027 384910952 /nfs/dbraw/zinc/91/09/52/384910952.db2.gz OAFHCOXSIJKFEV-UHFFFAOYSA-N 0 0 212.377 4.886 10 30 BJEERN CCCCCCCCC[C@@H](O)CCCC ZINC000001606039 346071253 /nfs/dbraw/zinc/07/12/53/346071253.db2.gz UCEOYIRETCABER-AWEZNQCLSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCCN(C)/N=N/c1ccccc1 ZINC000001865605 342713132 /nfs/dbraw/zinc/71/31/32/342713132.db2.gz YQXDHBMGKYAXRK-WUKNDPDISA-N 0 0 247.386 4.978 10 30 BJEERN CCCCCCCCCC[C@H](O)CCC ZINC000002012731 342714434 /nfs/dbraw/zinc/71/44/34/342714434.db2.gz HRDGAIGDKJXHIU-CQSZACIVSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCCCC[C@@H](O)CCC ZINC000002012732 342714370 /nfs/dbraw/zinc/71/43/70/342714370.db2.gz HRDGAIGDKJXHIU-AWEZNQCLSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCc1cc(Cl)ccc1O ZINC000002016914 342714364 /nfs/dbraw/zinc/71/43/64/342714364.db2.gz LAMKHMJVAKQLOO-UHFFFAOYSA-N 0 0 226.747 4.559 10 30 BJEERN CCCCCCC[C@@H](C)c1ccc(O)cc1 ZINC000002018012 168656250 /nfs/dbraw/zinc/65/62/50/168656250.db2.gz VFONHVBSRNKIAY-CYBMUJFWSA-N 0 0 220.356 4.856 10 30 BJEERN CCCCCCC[C@H](C)c1ccc(O)cc1 ZINC000002018013 342714401 /nfs/dbraw/zinc/71/44/01/342714401.db2.gz VFONHVBSRNKIAY-ZDUSSCGKSA-N 0 0 220.356 4.856 10 30 BJEERN CCCCCCCCC[C@@](C)(O)CCC ZINC000002508051 357185021 /nfs/dbraw/zinc/18/50/21/357185021.db2.gz FOSFLDAPDNOWOV-AWEZNQCLSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCCC[C@H](O)CCCC ZINC000002510100 346163253 /nfs/dbraw/zinc/16/32/53/346163253.db2.gz UCEOYIRETCABER-CQSZACIVSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCC(=O)/C=C/c1ccc2ccccc2c1 ZINC000002557775 383974425 /nfs/dbraw/zinc/97/44/25/383974425.db2.gz VTXCXMQTOJBXTB-ZRDIBKRKSA-N 0 0 238.330 4.612 10 30 BJEERN CCCCCCCC(=O)CCCCCC ZINC000002564115 346511035 /nfs/dbraw/zinc/51/10/35/346511035.db2.gz ZEKPOTWCBTUBEB-UHFFFAOYSA-N 0 0 212.377 4.886 10 30 BJEERN CCCCCCCCCCOC(=O)CC(C)C ZINC000002568159 346184206 /nfs/dbraw/zinc/18/42/06/346184206.db2.gz VKGHOXUAAAZEBE-UHFFFAOYSA-N 0 0 242.403 4.716 10 30 BJEERN CCCCCCCc1ccc(C)c(C)c1 ZINC000002572499 346511737 /nfs/dbraw/zinc/51/17/37/346511737.db2.gz FXJNYQDMJDCGKS-UHFFFAOYSA-N 0 0 204.357 4.816 10 30 BJEERN Cc1ccc(/N=C\c2c(C)cc(C)cc2C)cc1 ZINC000005277297 178359530 /nfs/dbraw/zinc/35/95/30/178359530.db2.gz VBAKZDNCGAHEHE-WQRHYEAKSA-N 0 0 237.346 4.671 10 30 BJEERN C=C[C@@]1(C)CCN(c2ccccc2)c2ccccc21 ZINC000005330376 534631901 /nfs/dbraw/zinc/63/19/01/534631901.db2.gz SYDAOOMLYKTUCJ-SFHVURJKSA-N 0 0 249.357 4.672 10 30 BJEERN C=C[C@]1(C)CCN(c2ccccc2)c2ccccc21 ZINC000005330458 132243240 /nfs/dbraw/zinc/24/32/40/132243240.db2.gz SYDAOOMLYKTUCJ-GOSISDBHSA-N 0 0 249.357 4.672 10 30 BJEERN Cc1ccc(/N=C(\Cl)c2ccc(C)cc2)cc1 ZINC000005745116 342769392 /nfs/dbraw/zinc/76/93/92/342769392.db2.gz JLCWNIZLQYVAEU-ICFOKQHNSA-N 0 0 243.737 4.621 10 30 BJEERN CC1=C(CC=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000005766559 168086668 /nfs/dbraw/zinc/08/66/68/168086668.db2.gz PXUZFGJDDMUKKY-GOEBONIOSA-N 0 0 234.383 4.518 10 30 BJEERN C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@]2(C)C1 ZINC000008217507 560207149 /nfs/dbraw/zinc/20/71/49/560207149.db2.gz YONHOSLUBQJXPR-NFAWXSAZSA-N 0 0 204.357 4.725 10 30 in-vitro BJEERN C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 ZINC000008234293 188407676 /nfs/dbraw/zinc/40/76/76/188407676.db2.gz YOVSPTNQHMDJAG-QLFBSQMISA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C/C=C/C(=O)c1ccc(CCCCCCC)cc1 ZINC000014968962 343136761 /nfs/dbraw/zinc/13/67/61/343136761.db2.gz LCSOCUYXJADQCV-RUDMXATFSA-N 0 0 244.378 4.958 10 30 in-vivo BJEERN C=C(C)C(=O)c1ccc(CCCCCCC)cc1 ZINC000014968966 343136819 /nfs/dbraw/zinc/13/68/19/343136819.db2.gz LFTHMBBMKKTEDY-UHFFFAOYSA-N 0 0 244.378 4.958 10 30 BJEERN CC/C=C/C/C=C/C/C=C/CCCCCC=O ZINC000015274039 290801051 /nfs/dbraw/zinc/80/10/51/290801051.db2.gz USMAGXMGZXKLHT-IUQGRGSQSA-N 0 0 234.383 4.995 10 30 biogenic,in-vitro BJEERN C/C(=N\c1ccccc1)c1ccc2ccccc2c1 ZINC000016979027 188107135 /nfs/dbraw/zinc/10/71/35/188107135.db2.gz CLGHYYIENRJLDD-XMHGGMMESA-N 0 0 245.325 4.981 10 30 BJEERN N#Cc1ccccc1Oc1cccc2ccccc21 ZINC000019231415 181149988 /nfs/dbraw/zinc/14/99/88/181149988.db2.gz FGPBTRJHPUPSMV-UHFFFAOYSA-N 0 0 245.281 4.504 10 30 BJEERN SC1CCCCCCCCCCC1 ZINC000020476706 590115760 /nfs/dbraw/zinc/11/57/60/590115760.db2.gz XDQHLVSMADKFRH-UHFFFAOYSA-N 0 0 200.391 4.590 10 30 BJEERN N#CC1(C/C=C/c2ccccc2)CCCCC1 ZINC000021990457 181028705 /nfs/dbraw/zinc/02/87/05/181028705.db2.gz JFPQOYXJZPRPBY-JXMROGBWSA-N 0 0 225.335 4.564 10 30 BJEERN C=C(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1 ZINC000028539472 387041823 /nfs/dbraw/zinc/04/18/23/387041823.db2.gz YOVSPTNQHMDJAG-ILXRZTDVSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 ZINC000030730200 560090850 /nfs/dbraw/zinc/09/08/50/560090850.db2.gz HMTAHNDPLDKYJT-CBBWQLFWSA-N 0 0 204.357 4.581 10 30 biogenic,in-vitro BJEERN C=C1/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 ZINC000030730221 187207975 /nfs/dbraw/zinc/20/79/75/187207975.db2.gz GAIBLDCXCZKKJE-RXJOXMPGSA-N 0 0 204.357 4.891 10 30 biogenic,in-vitro BJEERN C=C1C=C[C@H]([C@@H](C)CCC=C(C)C)CC1 ZINC000030731483 571742907 /nfs/dbraw/zinc/74/29/07/571742907.db2.gz PHWISBHSBNDZDX-GJZGRUSLSA-N 0 0 204.357 4.891 10 30 endogenous,in-man BJEERN CCCCC(=O)/C=C\c1ccc2ccccc2c1 ZINC000032221723 385137986 /nfs/dbraw/zinc/13/79/86/385137986.db2.gz VTXCXMQTOJBXTB-BENRWUELSA-N 0 0 238.330 4.612 10 30 BJEERN Cc1cccc(C)c1C(C#N)c1c(C)cccc1C ZINC000033604922 345805586 /nfs/dbraw/zinc/80/55/86/345805586.db2.gz VELLWTFWQTXZAU-UHFFFAOYSA-N 0 0 249.357 4.576 10 30 BJEERN CCC[C@@H](C)C[C@@](C)(S)CC(C)C ZINC000033606994 169361408 /nfs/dbraw/zinc/36/14/08/169361408.db2.gz UHWKUFSXTLGDBC-NEPJUHHUSA-N 0 0 202.407 4.547 10 30 BJEERN CCC[C@H](C)C[C@@](C)(S)CC(C)C ZINC000033606995 385253087 /nfs/dbraw/zinc/25/30/87/385253087.db2.gz UHWKUFSXTLGDBC-RYUDHWBXSA-N 0 0 202.407 4.547 10 30 BJEERN CCC[C@@H](C)C[C@](C)(S)CC(C)C ZINC000033606997 169362111 /nfs/dbraw/zinc/36/21/11/169362111.db2.gz UHWKUFSXTLGDBC-VXGBXAGGSA-N 0 0 202.407 4.547 10 30 BJEERN CCC[C@H](C)C[C@](C)(S)CC(C)C ZINC000033606999 385254334 /nfs/dbraw/zinc/25/43/34/385254334.db2.gz UHWKUFSXTLGDBC-NWDGAFQWSA-N 0 0 202.407 4.547 10 30 BJEERN CC(C)=CCC/C(C)=C/CCC#CCCC(C)=O ZINC000034147418 345818278 /nfs/dbraw/zinc/81/82/78/345818278.db2.gz ANEHFVWKVJFOEH-FOWTUZBSSA-N 0 0 246.394 4.832 10 30 BJEERN CCCCCC[C@H]1O[C@@H]1CCCCCC ZINC000034546293 350265864 /nfs/dbraw/zinc/26/58/64/350265864.db2.gz NAPIHVDJYKONON-ZIAGYGMSSA-N 0 0 212.377 4.695 10 30 BJEERN C=CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000034564918 356702436 /nfs/dbraw/zinc/70/24/36/356702436.db2.gz XEDOURVJTJGZAF-UHFFFAOYSA-N 0 0 246.394 4.716 10 30 BJEERN CC[C@H](CC#N)Sc1ccc(C(C)C)cc1 ZINC000036679294 171419926 /nfs/dbraw/zinc/41/99/26/171419926.db2.gz MCWFQBZZCCQCKH-CYBMUJFWSA-N 0 0 233.380 4.594 10 30 BJEERN C=CCSc1ccccc1N[C@@H](C)C1(C)CC1 ZINC000037766867 187633689 /nfs/dbraw/zinc/63/36/89/187633689.db2.gz ZGHOXCKLKXGKEC-LBPRGKRZSA-N 0 0 247.407 4.565 10 30 BJEERN CCCCCC[C@](C)(C#N)Nc1ccc(C)cc1 ZINC000037935461 168679953 /nfs/dbraw/zinc/67/99/53/168679953.db2.gz HUQHAEYZKJYWMV-MRXNPFEDSA-N 0 0 244.382 4.660 10 30 BJEERN CC[C@H](C)C[C@](C#N)(CC)Nc1ccc(C)cc1 ZINC000037935474 171298879 /nfs/dbraw/zinc/29/88/79/171298879.db2.gz CPFPEXCOZSJSSF-BBRMVZONSA-N 0 0 244.382 4.516 10 30 BJEERN CC[C@H](C)C[C@@](C#N)(CC)Nc1ccc(C)cc1 ZINC000037935476 171296420 /nfs/dbraw/zinc/29/64/20/171296420.db2.gz CPFPEXCOZSJSSF-XJKSGUPXSA-N 0 0 244.382 4.516 10 30 BJEERN CC[C@H](C)C[C@](C#N)(CC)Nc1cccc(C)c1 ZINC000037936666 171298797 /nfs/dbraw/zinc/29/87/97/171298797.db2.gz ZYNPAYPYBDNASO-BBRMVZONSA-N 0 0 244.382 4.516 10 30 BJEERN CC[C@H](C)C[C@@](C#N)(CC)Nc1cccc(C)c1 ZINC000037936668 171296224 /nfs/dbraw/zinc/29/62/24/171296224.db2.gz ZYNPAYPYBDNASO-XJKSGUPXSA-N 0 0 244.382 4.516 10 30 BJEERN CC[C@H](C)C[C@](C#N)(CC)Nc1ccccc1C ZINC000037937894 171298823 /nfs/dbraw/zinc/29/88/23/171298823.db2.gz WYTFMMIUPJCBPT-BBRMVZONSA-N 0 0 244.382 4.516 10 30 BJEERN CC[C@H](C)C[C@@](C#N)(CC)Nc1ccccc1C ZINC000037937896 171296246 /nfs/dbraw/zinc/29/62/46/171296246.db2.gz WYTFMMIUPJCBPT-XJKSGUPXSA-N 0 0 244.382 4.516 10 30 BJEERN CCCCCC[C@H]1O[C@H]1CCCCCC ZINC000038171591 350308791 /nfs/dbraw/zinc/30/87/91/350308791.db2.gz NAPIHVDJYKONON-OKILXGFUSA-N 0 0 212.377 4.695 10 30 BJEERN CCCCCC[C@@H]1O[C@H]1CCCCCC ZINC000038171592 350308466 /nfs/dbraw/zinc/30/84/66/350308466.db2.gz NAPIHVDJYKONON-KBPBESRZSA-N 0 0 212.377 4.695 10 30 BJEERN C=CCCCCCCCC/C=C/CCCO ZINC000038293768 385917141 /nfs/dbraw/zinc/91/71/41/385917141.db2.gz QJAGZXXTTGCVGV-VAWYXSNFSA-N 0 0 224.388 4.622 10 30 BJEERN N#CCc1ccc(C2CCCCC2)c2ccccc12 ZINC000038601502 384088671 /nfs/dbraw/zinc/08/86/71/384088671.db2.gz ZYWCDYMAGYWNQV-UHFFFAOYSA-N 0 0 249.357 4.954 10 30 in-vitro BJEERN CCC(CC)=Nc1c(C)cc(C)cc1C ZINC000039105229 168332277 /nfs/dbraw/zinc/33/22/77/168332277.db2.gz CDGVFPHYBNOEGT-UHFFFAOYSA-N 0 0 203.329 4.504 10 30 BJEERN N#CCC[C@H]1C[C@@H](c2ccccc2)c2ccccc21 ZINC000039247322 350114360 /nfs/dbraw/zinc/11/43/60/350114360.db2.gz JLBPQAZQDXYHTE-YJBOKZPZSA-N 0 0 247.341 4.610 10 30 BJEERN N#CCC[C@H]1C[C@H](c2ccccc2)c2ccccc21 ZINC000039247323 350114247 /nfs/dbraw/zinc/11/42/47/350114247.db2.gz JLBPQAZQDXYHTE-MAUKXSAKSA-N 0 0 247.341 4.610 10 30 BJEERN N#CCC[C@@H]1C[C@@H](c2ccccc2)c2ccccc21 ZINC000039247324 350113970 /nfs/dbraw/zinc/11/39/70/350113970.db2.gz JLBPQAZQDXYHTE-QAPCUYQASA-N 0 0 247.341 4.610 10 30 BJEERN N#CCC[C@@H]1C[C@H](c2ccccc2)c2ccccc21 ZINC000039247325 350114427 /nfs/dbraw/zinc/11/44/27/350114427.db2.gz JLBPQAZQDXYHTE-CRAIPNDOSA-N 0 0 247.341 4.610 10 30 BJEERN CCCCCCCCCCCCN(C)N=O ZINC000040454281 343404196 /nfs/dbraw/zinc/40/41/96/343404196.db2.gz QPUKANZXOGADOB-UHFFFAOYSA-N 0 0 228.380 4.521 10 30 in-vitro BJEERN N#C[C@H](c1cccc(Cl)c1)C1CCCCC1 ZINC000041262179 181066675 /nfs/dbraw/zinc/06/66/75/181066675.db2.gz YHXAXUCIXLZHPJ-AWEZNQCLSA-N 0 0 233.742 4.527 10 30 BJEERN N#C[C@@H](c1cccc(Cl)c1)C1CCCCC1 ZINC000041262181 181057875 /nfs/dbraw/zinc/05/78/75/181057875.db2.gz YHXAXUCIXLZHPJ-CQSZACIVSA-N 0 0 233.742 4.527 10 30 BJEERN N#C[C@H](c1ccc(Cl)cc1)C1CCCCC1 ZINC000041262183 181066600 /nfs/dbraw/zinc/06/66/00/181066600.db2.gz OHXNVQXHCUNWGN-AWEZNQCLSA-N 0 0 233.742 4.527 10 30 BJEERN N#C[C@@H](c1ccc(Cl)cc1)C1CCCCC1 ZINC000041262184 181057197 /nfs/dbraw/zinc/05/71/97/181057197.db2.gz OHXNVQXHCUNWGN-CQSZACIVSA-N 0 0 233.742 4.527 10 30 BJEERN CCCCCCCCc1ccccc1OC(C)=O ZINC000043397014 358374699 /nfs/dbraw/zinc/37/46/99/358374699.db2.gz QIVYOZULGVIRKZ-UHFFFAOYSA-N 0 0 248.366 4.515 10 30 BJEERN CCCCCCCc1nc2cc(C)c(C)cc2[nH]1 ZINC000043439808 358375626 /nfs/dbraw/zinc/37/56/26/358375626.db2.gz GTEGRXCPVCQCAA-UHFFFAOYSA-N 0 0 244.382 4.693 10 30 BJEERN C=C(C)CCCCCCOCc1ccccc1 ZINC000043502355 343098327 /nfs/dbraw/zinc/09/83/27/343098327.db2.gz ABKYLJIZROVMND-UHFFFAOYSA-N 0 0 232.367 4.730 10 30 BJEERN C=C(C)Cc1cccc(Oc2ccc(F)cc2)c1 ZINC000043502469 343098473 /nfs/dbraw/zinc/09/84/73/343098473.db2.gz KDWWCNLKPVIRTN-UHFFFAOYSA-N 0 0 242.293 4.737 10 30 BJEERN C=C(C)Cc1ccc(OCCCCCC)cc1 ZINC000043502472 343098443 /nfs/dbraw/zinc/09/84/43/343098443.db2.gz GYQWTIWGKPMNOU-UHFFFAOYSA-N 0 0 232.367 4.764 10 30 BJEERN C=C(C)CCc1cccc(Oc2ccccc2)c1 ZINC000043502544 343098469 /nfs/dbraw/zinc/09/84/69/343098469.db2.gz DTVOEQGNRILBCC-UHFFFAOYSA-N 0 0 238.330 4.988 10 30 BJEERN C=CCCCCCCCOCc1ccccc1 ZINC000043505082 350182748 /nfs/dbraw/zinc/18/27/48/350182748.db2.gz MWGMSVLOUDWNOY-UHFFFAOYSA-N 0 0 232.367 4.730 10 30 BJEERN C=CCCc1cccc(Oc2ccccc2)c1 ZINC000043505159 343101789 /nfs/dbraw/zinc/10/17/89/343101789.db2.gz SEJXKMOCNRXVGM-UHFFFAOYSA-N 0 0 224.303 4.598 10 30 BJEERN C=CC(=O)c1ccc(CCCCCCC)cc1 ZINC000043574674 188295074 /nfs/dbraw/zinc/29/50/74/188295074.db2.gz WZQJNZZJSOSTIH-UHFFFAOYSA-N 0 0 230.351 4.568 10 30 in-vivo BJEERN C=CCCCCCCCCC(OCC)OCC ZINC000044082682 344386245 /nfs/dbraw/zinc/38/62/45/344386245.db2.gz LWXYNBVOVRIZAS-UHFFFAOYSA-N 0 0 242.403 4.692 10 30 BJEERN C=C(C)[C@@H]1C=C2[C@H](C)CC[C@@H]2[C@H](C)CC1 ZINC000044352420 187619763 /nfs/dbraw/zinc/61/97/63/187619763.db2.gz DUYRYUZIBGFLDD-YIYPIFLZSA-N 0 0 204.357 4.581 10 30 BJEERN C=C(C)[C@@H]1C=C2[C@H](C)CC[C@@H]2[C@@H](C)CC1 ZINC000044352422 187293003 /nfs/dbraw/zinc/29/30/03/187293003.db2.gz DUYRYUZIBGFLDD-RFQIPJPRSA-N 0 0 204.357 4.581 10 30 biogenic,in-vitro BJEERN C=C1C=C[C@H]([C@H](C)CCC=C(C)C)CC1 ZINC000044406357 188396822 /nfs/dbraw/zinc/39/68/22/188396822.db2.gz PHWISBHSBNDZDX-CABCVRRESA-N 0 0 204.357 4.891 10 30 endogenous,in-man BJEERN O=C(c1cc2ccccc2s1)C1=CCCCC1 ZINC000050325017 181857721 /nfs/dbraw/zinc/85/77/21/181857721.db2.gz LPFXTLDEGPUHSK-UHFFFAOYSA-N 0 0 242.343 4.584 10 30 BJEERN C=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)[C@@H]2C1 ZINC000057986694 386281016 /nfs/dbraw/zinc/28/10/16/386281016.db2.gz YHAJBLWYOIUHHM-GUTXKFCHSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN CCCCCCCC(=O)c1ccc(OCC)cc1 ZINC000059058538 372133070 /nfs/dbraw/zinc/13/30/70/372133070.db2.gz IKXMYDCQLZOTRR-UHFFFAOYSA-N 0 0 248.366 4.629 10 30 BJEERN CCCCCCCNc1cc(C)cc(C)c1 ZINC000059089083 168655785 /nfs/dbraw/zinc/65/57/85/168655785.db2.gz IKZVNRAASVMKAI-UHFFFAOYSA-N 0 0 219.372 4.686 10 30 BJEERN CCCCCCCNc1ccc(CC)cc1 ZINC000059089100 168655818 /nfs/dbraw/zinc/65/58/18/168655818.db2.gz RLVUNNHMYGYYSD-UHFFFAOYSA-N 0 0 219.372 4.631 10 30 BJEERN CCCCCCCNc1cc(C)ccc1C ZINC000059089198 168655614 /nfs/dbraw/zinc/65/56/14/168655614.db2.gz XEPXUIUGQFECKS-UHFFFAOYSA-N 0 0 219.372 4.686 10 30 BJEERN CCCCCC#Cc1ccc(C(C)(C)C)cc1 ZINC000059101398 372139537 /nfs/dbraw/zinc/13/95/37/372139537.db2.gz RRXVKYIOWUHFTM-UHFFFAOYSA-N 0 0 228.379 4.916 10 30 BJEERN CCCCCCCC(=O)c1ccc(C)cc1C ZINC000059101561 372138980 /nfs/dbraw/zinc/13/89/80/372138980.db2.gz YHVWITWTNFEDGB-UHFFFAOYSA-N 0 0 232.367 4.847 10 30 BJEERN CCCCCCCC(=O)c1ccc(F)c(F)c1 ZINC000059101571 353014656 /nfs/dbraw/zinc/01/46/56/353014656.db2.gz JIVRSQYEHPJKLZ-UHFFFAOYSA-N 0 0 240.293 4.508 10 30 BJEERN CCCCCCCC(=O)c1ccc(CC)cc1 ZINC000059101574 353016068 /nfs/dbraw/zinc/01/60/68/353016068.db2.gz OIHMUGNOVONVLT-UHFFFAOYSA-N 0 0 232.367 4.792 10 30 BJEERN CCCCCCCC(=O)c1ccc(C)c(C)c1 ZINC000059101730 372139980 /nfs/dbraw/zinc/13/99/80/372139980.db2.gz GIOAXJKFXSSPIC-UHFFFAOYSA-N 0 0 232.367 4.847 10 30 BJEERN C=C(C)[C@H]1C=C2[C@H](C)CC[C@@H]2[C@H](C)CC1 ZINC000059200507 386385628 /nfs/dbraw/zinc/38/56/28/386385628.db2.gz DUYRYUZIBGFLDD-AAVRWANBSA-N 0 0 204.357 4.581 10 30 biogenic,in-vitro BJEERN CCCCCCCCCCCCNCC(F)F ZINC000059214190 385658062 /nfs/dbraw/zinc/65/80/62/385658062.db2.gz MVNZMMIDZCQIPW-UHFFFAOYSA-N 0 0 249.389 4.762 10 30 BJEERN CCCCCCCC(=O)c1cccc(Cl)c1 ZINC000059256133 353272623 /nfs/dbraw/zinc/27/26/23/353272623.db2.gz XKDPVWXRCQCCJZ-UHFFFAOYSA-N 0 0 238.758 4.883 10 30 BJEERN CCCCCCCC(=O)c1ccc(Cl)cc1 ZINC000059256138 353272652 /nfs/dbraw/zinc/27/26/52/353272652.db2.gz GHRUBXRXYXCPIM-UHFFFAOYSA-N 0 0 238.758 4.883 10 30 BJEERN CCCCCCCCCOc1ccccc1C=O ZINC000059428001 349221373 /nfs/dbraw/zinc/22/13/73/349221373.db2.gz NZYWOLRBUMDENO-UHFFFAOYSA-N 0 0 248.366 4.629 10 30 BJEERN CCCCCCCCCCCc1nc(C)c[nH]1 ZINC000059440518 520017324 /nfs/dbraw/zinc/01/73/24/520017324.db2.gz JQEVCCUJHLRAEY-UHFFFAOYSA-N 0 0 236.403 4.791 10 30 BJEERN C=C[C@@]1(C)CCC(C(C)C)=C[C@@H]1C(=C)C ZINC000059586972 290800242 /nfs/dbraw/zinc/80/02/42/290800242.db2.gz MXDMETWAEGIFOE-CABCVRRESA-N 0 0 204.357 4.747 10 30 biogenic,in-vitro BJEERN C=C[C@]1(C)CC[C@H](C(=C)C)C[C@H]1C(=C)C ZINC000059587222 386481679 /nfs/dbraw/zinc/48/16/79/386481679.db2.gz OPFTUNCRGUEPRZ-SOUVJXGZSA-N 0 0 204.357 4.747 10 30 endogenous,in-man BJEERN C=C[C@@]1(C)CCC(C(C)C)=C[C@H]1C(=C)C ZINC000059587259 560082828 /nfs/dbraw/zinc/08/28/28/560082828.db2.gz MXDMETWAEGIFOE-GJZGRUSLSA-N 0 0 204.357 4.747 10 30 biogenic,in-vitro BJEERN C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 ZINC000059587341 571770844 /nfs/dbraw/zinc/77/08/44/571770844.db2.gz OZQAPQSEYFAMCY-QLFBSQMISA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C1CCC[C@@]2(C)CCC(=C(C)C)C[C@@H]12 ZINC000059588101 560082452 /nfs/dbraw/zinc/08/24/52/560082452.db2.gz RMZHSBMIZBMVMN-GJZGRUSLSA-N 0 0 204.357 4.869 10 30 endogenous,in-man BJEERN C=C[C@@]1(C)CCC(=C(C)C)C[C@@H]1C(=C)C ZINC000059588383 187360745 /nfs/dbraw/zinc/36/07/45/187360745.db2.gz BQSLMQNYHVFRDT-CABCVRRESA-N 0 0 204.357 4.891 10 30 biogenic,in-vitro BJEERN C=C1C=C2[C@H](CC1)[C@@H](C)CC[C@H]2C(C)C ZINC000059588399 574415330 /nfs/dbraw/zinc/41/53/30/574415330.db2.gz RNDFUOKDULDZPR-MELADBBJSA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@@H](C)C2=C(C1)[C@@H](C)CC2 ZINC000059588901 518644705 /nfs/dbraw/zinc/64/47/05/518644705.db2.gz ADIDQIZBYUABQK-FRRDWIJNSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12 ZINC000059589136 571770791 /nfs/dbraw/zinc/77/07/91/571770791.db2.gz WRHGORWNJGOVQY-ZNMIVQPWSA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C=C1CCC[C@]2(C)CC[C@H]3C(C)(C)C[C@]132 ZINC000059778948 560082114 /nfs/dbraw/zinc/08/21/14/560082114.db2.gz LTMKWDWWHXRNMO-CFVMTHIKSA-N 0 0 204.357 4.559 10 30 endogenous,in-man BJEERN C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F ZINC000059871162 188223230 /nfs/dbraw/zinc/22/32/30/188223230.db2.gz UYBQBUZXULIDMQ-UHFFFAOYSA-N 0 0 241.039 4.569 10 30 BJEERN CCCCCCCCCC[C@@H](C)C(=O)OCC ZINC000060079806 349271533 /nfs/dbraw/zinc/27/15/33/349271533.db2.gz XOCAAAKOROQBGH-CQSZACIVSA-N 0 0 242.403 4.716 10 30 BJEERN CCCCCCCCCC[C@H](C)C(=O)OCC ZINC000060079810 342892981 /nfs/dbraw/zinc/89/29/81/342892981.db2.gz XOCAAAKOROQBGH-AWEZNQCLSA-N 0 0 242.403 4.716 10 30 BJEERN CCCCCCCCCC[C@H]1CS1 ZINC000060272823 520026423 /nfs/dbraw/zinc/02/64/23/520026423.db2.gz VRKMUVCLRNFYKO-LBPRGKRZSA-N 0 0 200.391 4.633 10 30 BJEERN C=C(C)[C@H]1C=C2[C@H](C)CC[C@H]2[C@H](C)CC1 ZINC000060272895 188581628 /nfs/dbraw/zinc/58/16/28/188581628.db2.gz DUYRYUZIBGFLDD-SYQHCUMBSA-N 0 0 204.357 4.581 10 30 BJEERN C=C1C=C[C@@H]([C@@H](C)CCC=C(C)C)CC1 ZINC000062233814 571771597 /nfs/dbraw/zinc/77/15/97/571771597.db2.gz PHWISBHSBNDZDX-LSDHHAIUSA-N 0 0 204.357 4.891 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(C)CC2 ZINC000062237781 187362263 /nfs/dbraw/zinc/36/22/63/187362263.db2.gz DVBSKQAFCDJNSL-ILXRZTDVSA-N 0 0 204.357 4.725 10 30 biogenic,in-vitro BJEERN C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]12 ZINC000064633861 574415380 /nfs/dbraw/zinc/41/53/80/574415380.db2.gz WRHGORWNJGOVQY-RBSFLKMASA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C#C/C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000065748979 388678284 /nfs/dbraw/zinc/67/82/84/388678284.db2.gz VZHBEOMOYZVQPM-OGFJCPFKSA-N 0 0 214.352 4.649 10 30 in-vitro BJEERN C=C1CCC[C@]2(C)CCC(=C(C)C)C[C@H]12 ZINC000070450851 560049218 /nfs/dbraw/zinc/04/92/18/560049218.db2.gz RMZHSBMIZBMVMN-HUUCEWRRSA-N 0 0 204.357 4.869 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2 ZINC000070454368 387065343 /nfs/dbraw/zinc/06/53/43/387065343.db2.gz ADIDQIZBYUABQK-RWMBFGLXSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@@H](C)[C@]12CC=C(C)CC2 ZINC000070454747 560048084 /nfs/dbraw/zinc/04/80/84/560048084.db2.gz DVBSKQAFCDJNSL-QLFBSQMISA-N 0 0 204.357 4.725 10 30 biogenic,in-vitro BJEERN C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CCC=C(C)C ZINC000070455029 188047552 /nfs/dbraw/zinc/04/75/52/188047552.db2.gz PGBNIHXXFQBCPU-ILXRZTDVSA-N 0 0 204.357 4.725 10 30 biogenic,in-vitro BJEERN CCCC(C#N)(CCC)c1ccc(Cl)cc1 ZINC000071137531 168572211 /nfs/dbraw/zinc/57/22/11/168572211.db2.gz WOJUOSYCVFRGQD-UHFFFAOYSA-N 0 0 235.758 4.702 10 30 BJEERN C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 ZINC000071404509 571780570 /nfs/dbraw/zinc/78/05/70/571780570.db2.gz OZQAPQSEYFAMCY-SOUVJXGZSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(CCC)C1=C(C)Cc2cccc(C)c21 ZINC000071789450 387114310 /nfs/dbraw/zinc/11/43/10/387114310.db2.gz XAKLZPSAKHSBHU-UHFFFAOYSA-N 0 0 212.336 4.681 10 30 BJEERN C#Cc1cc2cccc3ccc4cccc1c4c32 ZINC000073224464 188047769 /nfs/dbraw/zinc/04/77/69/188047769.db2.gz MWCIWTVUVKVTQG-UHFFFAOYSA-N 0 0 226.278 4.565 10 30 BJEERN Cc1cc2oc(C#N)c(C(C)C)c2c(C)c1Cl ZINC000077071585 178307340 /nfs/dbraw/zinc/30/73/40/178307340.db2.gz CLVJMPOWTQJOAJ-UHFFFAOYSA-N 0 0 247.725 4.698 10 30 BJEERN CCCCCCCCCC1CCC(O)CC1 ZINC000078206076 168649144 /nfs/dbraw/zinc/64/91/44/168649144.db2.gz YJIHHZAGMZFGKS-UHFFFAOYSA-N 0 0 226.404 4.678 10 30 BJEERN C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]12 ZINC000085489252 571781823 /nfs/dbraw/zinc/78/18/23/571781823.db2.gz WRHGORWNJGOVQY-KKUMJFAQSA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C=C[C@]1(C)CCC(C(C)C)=C[C@@H]1C(=C)C ZINC000085504813 560074784 /nfs/dbraw/zinc/07/47/84/560074784.db2.gz MXDMETWAEGIFOE-HUUCEWRRSA-N 0 0 204.357 4.747 10 30 biogenic,in-vitro BJEERN C=C(C)[C@@H]1CCC(C)=C2CC[C@@H](C)[C@@H]2C1 ZINC000085598972 571786142 /nfs/dbraw/zinc/78/61/42/571786142.db2.gz YHAJBLWYOIUHHM-NFAWXSAZSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1 ZINC000085599006 574416712 /nfs/dbraw/zinc/41/67/12/574416712.db2.gz OZQAPQSEYFAMCY-KFWWJZLASA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 ZINC000085599007 574416717 /nfs/dbraw/zinc/41/67/17/574416717.db2.gz OZQAPQSEYFAMCY-RBSFLKMASA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1 ZINC000085599008 571786211 /nfs/dbraw/zinc/78/62/11/571786211.db2.gz OZQAPQSEYFAMCY-ILXRZTDVSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C1CCC[C@]2(C)CCC(=C(C)C)C[C@@H]12 ZINC000085644707 560067328 /nfs/dbraw/zinc/06/73/28/560067328.db2.gz RMZHSBMIZBMVMN-LSDHHAIUSA-N 0 0 204.357 4.869 10 30 endogenous,in-man BJEERN C=C[C@]1(C)CCC(=C(C)C)C[C@H]1C(=C)C ZINC000085644710 388092524 /nfs/dbraw/zinc/09/25/24/388092524.db2.gz BQSLMQNYHVFRDT-LSDHHAIUSA-N 0 0 204.357 4.891 10 30 biogenic,in-vitro BJEERN C=C[C@]1(C)CCC(C(C)C)=C[C@H]1C(=C)C ZINC000085664157 560066809 /nfs/dbraw/zinc/06/68/09/560066809.db2.gz MXDMETWAEGIFOE-LSDHHAIUSA-N 0 0 204.357 4.747 10 30 biogenic,in-vitro BJEERN C=C1CC[C@@H]2C(=C)CC[C@@H](C(C)C)[C@H]2C1 ZINC000085880237 574416822 /nfs/dbraw/zinc/41/68/22/574416822.db2.gz NOLWRMQDWRAODO-RRFJBIMHSA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C=C1CC[C@@H]2C(=C)CC[C@H](C(C)C)[C@H]2C1 ZINC000085880238 574416833 /nfs/dbraw/zinc/41/68/33/574416833.db2.gz NOLWRMQDWRAODO-RBSFLKMASA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN CCCCCCCCOC(=O)CCCCCC ZINC000086022667 574416925 /nfs/dbraw/zinc/41/69/25/574416925.db2.gz XAZROQGRFWCMBU-UHFFFAOYSA-N 0 0 242.403 4.861 10 30 endogenous,in-man BJEERN CCCCCCCCCC(=O)c1cncc(C)c1 ZINC000086052053 571794845 /nfs/dbraw/zinc/79/48/45/571794845.db2.gz DDGAOBFOWITDPC-UHFFFAOYSA-N 0 0 247.382 4.713 10 30 endogenous,in-man BJEERN C=CCc1ccc(-c2ccc(CC=C)cc2)cc1 ZINC000090735518 344142606 /nfs/dbraw/zinc/14/26/06/344142606.db2.gz ZJKHWIJFMRMDRL-UHFFFAOYSA-N 0 0 234.342 4.811 10 30 BJEERN N#CC1(c2ccc3ccccc3c2)CCCCC1 ZINC000091302129 181032061 /nfs/dbraw/zinc/03/20/61/181032061.db2.gz NQSOUGNZKSOFCV-UHFFFAOYSA-N 0 0 235.330 4.565 10 30 BJEERN CC(C)c1ccccc1NCC(C)(C)CCC#N ZINC000092142587 384145224 /nfs/dbraw/zinc/14/52/24/384145224.db2.gz PRGZPHKFONAVLY-UHFFFAOYSA-N 0 0 244.382 4.552 10 30 BJEERN C=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C ZINC000095098822 560062903 /nfs/dbraw/zinc/06/29/03/560062903.db2.gz OPFTUNCRGUEPRZ-ZNMIVQPWSA-N 0 0 204.357 4.747 10 30 biogenic,in-vitro BJEERN CCCCCCCCC(=O)OCCCCCC ZINC000095618220 571797602 /nfs/dbraw/zinc/79/76/02/571797602.db2.gz GPHBCFMWKGZPRP-UHFFFAOYSA-N 0 0 242.403 4.861 10 30 endogenous,in-man BJEERN C=CCCCCCCCCC(=O)OC(C)(C)C ZINC000095830573 386550697 /nfs/dbraw/zinc/55/06/97/386550697.db2.gz RKOBCJCSWMKBEH-UHFFFAOYSA-N 0 0 240.387 4.635 10 30 BJEERN C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@H]2C1 ZINC000095918611 574417135 /nfs/dbraw/zinc/41/71/35/574417135.db2.gz YOVSPTNQHMDJAG-RBSFLKMASA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)c1ccc(CC(=C)C2CCC2)cc1 ZINC000095933404 187362209 /nfs/dbraw/zinc/36/22/09/187362209.db2.gz MRWOIEKTLJWOAB-UHFFFAOYSA-N 0 0 212.336 4.619 10 30 BJEERN CCC1(CC)CC(=O)C(C)=C(C)[C@]1(C)CC ZINC000098090714 168454067 /nfs/dbraw/zinc/45/40/67/168454067.db2.gz JAXDNXNTJWNZKE-AWEZNQCLSA-N 0 0 222.372 4.518 10 30 BJEERN CCCCCCCC[C@@H](CCCC)OC ZINC000100000798 168653678 /nfs/dbraw/zinc/65/36/78/168653678.db2.gz BGLJTBZOKSYEFE-CQSZACIVSA-N 0 0 214.393 4.942 10 30 BJEERN Cc1ccc(/N=C/c2c(C)cc(C)cc2C)cc1 ZINC000100031659 178360181 /nfs/dbraw/zinc/36/01/81/178360181.db2.gz VBAKZDNCGAHEHE-WOJGMQOQSA-N 0 0 237.346 4.671 10 30 BJEERN CCCCCCCCc1ccc(C)cc1 ZINC000100041246 187290818 /nfs/dbraw/zinc/29/08/18/187290818.db2.gz CVTWBOGILYVHIO-UHFFFAOYSA-N 0 0 204.357 4.898 10 30 BJEERN Cc1cc(C)c(/N=C/c2ccc(F)cc2)c(C)c1 ZINC000100042106 177837101 /nfs/dbraw/zinc/83/71/01/177837101.db2.gz BBBRXOIOXROYSK-VCHYOVAHSA-N 0 0 241.309 4.502 10 30 BJEERN CCCCCCCCCC[C@@H](C)S ZINC000100061467 384613922 /nfs/dbraw/zinc/61/39/22/384613922.db2.gz UROXMPKAGAWKPP-GFCCVEGCSA-N 0 0 202.407 4.836 10 30 BJEERN CCCCCCCCCC[C@H](C)S ZINC000100061470 384614945 /nfs/dbraw/zinc/61/49/45/384614945.db2.gz UROXMPKAGAWKPP-LBPRGKRZSA-N 0 0 202.407 4.836 10 30 BJEERN CCCCCCCCCCc1ccccn1 ZINC000100071137 520025406 /nfs/dbraw/zinc/02/54/06/520025406.db2.gz QWKKIWGATLDTLF-UHFFFAOYSA-N 0 0 219.372 4.765 10 30 BJEERN CCCCCC/C=C\CCCCC(C)=O ZINC000100104940 322972834 /nfs/dbraw/zinc/97/28/34/322972834.db2.gz ZFQMGOCRWDJUCX-HJWRWDBZSA-N 0 0 210.361 4.662 10 30 BJEERN Cc1ccc(C)c(/N=C/c2ccccc2Cl)c1 ZINC000100131997 178463423 /nfs/dbraw/zinc/46/34/23/178463423.db2.gz RZLMLYWAIKICCE-LICLKQGHSA-N 0 0 243.737 4.707 10 30 BJEERN CCCCCCCc1cc(=O)c2ccccc2[nH]1 ZINC000100298399 384630498 /nfs/dbraw/zinc/63/04/98/384630498.db2.gz SLBMLYOTLUOJEH-UHFFFAOYSA-N 0 0 243.350 4.706 10 30 BJEERN CCCCCCCCCCC/C=C\[N+](=O)[O-] ZINC000100302993 583179306 /nfs/dbraw/zinc/17/93/06/583179306.db2.gz FQVYCQNAJYLLDY-SEYXRHQNSA-N 0 0 227.348 4.698 10 30 BJEERN CCCCCCCCCCCc1ccc(C=O)[nH]1 ZINC000100303152 357930604 /nfs/dbraw/zinc/93/06/04/357930604.db2.gz LCKUHNKZOHQKQG-UHFFFAOYSA-N 0 0 249.398 4.901 10 30 BJEERN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000100649773 191063556 /nfs/dbraw/zinc/06/35/56/191063556.db2.gz UDWRJSSBFBSTOO-GQANEQPESA-N 0 0 248.329 4.571 10 30 BJEERN CCCCCCCCCOc1ccc(O)cc1 ZINC000100768893 520030108 /nfs/dbraw/zinc/03/01/08/520030108.db2.gz IPOLGHIMIPSIJX-UHFFFAOYSA-N 0 0 236.355 4.522 10 30 BJEERN C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@H](C)CC2 ZINC000100779492 518645421 /nfs/dbraw/zinc/64/54/21/518645421.db2.gz ADIDQIZBYUABQK-YNEHKIRRSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C1CC[C@@H]2C(=C)CC[C@@H](C(C)C)[C@@H]2C1 ZINC000100782218 571836948 /nfs/dbraw/zinc/83/69/48/571836948.db2.gz NOLWRMQDWRAODO-ZNMIVQPWSA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN C=C1CC[C@@H]2C(=C)CC[C@H](C(C)C)[C@@H]2C1 ZINC000100782219 571837305 /nfs/dbraw/zinc/83/73/05/571837305.db2.gz NOLWRMQDWRAODO-KFWWJZLASA-N 0 0 204.357 4.581 10 30 endogenous,in-man BJEERN CCCO/N=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000103202197 169297152 /nfs/dbraw/zinc/29/71/52/169297152.db2.gz SEOGVJVYNBGYPK-JQMNBGQOSA-N 0 0 249.398 4.728 10 30 BJEERN CCCO/N=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000103202199 169297760 /nfs/dbraw/zinc/29/77/60/169297760.db2.gz SEOGVJVYNBGYPK-SJCUQYERSA-N 0 0 249.398 4.728 10 30 BJEERN CC(=O)/C=C/c1c2ccccc2cc2ccccc21 ZINC000103228232 187291431 /nfs/dbraw/zinc/29/14/31/187291431.db2.gz ADVWEJQAXPKANJ-ZHACJKMWSA-N 0 0 246.309 4.595 10 30 BJEERN CCCCCCCCC(F)(F)C(F)(F)F ZINC000103525575 188150270 /nfs/dbraw/zinc/15/02/70/188150270.db2.gz JPQFXGPIWCJNSE-UHFFFAOYSA-N 0 0 232.236 4.935 10 30 BJEERN CCCCCC/C=C/C(F)(F)C(F)(F)F ZINC000103530505 351828352 /nfs/dbraw/zinc/82/83/52/351828352.db2.gz UVJWAVWBSWQQBB-BQYQJAHWSA-N 0 0 230.220 4.711 10 30 BJEERN CCCCCCCC/C=C/C(F)(F)F ZINC000103530655 168648490 /nfs/dbraw/zinc/64/84/90/168648490.db2.gz CJRYMGHGXGHVMC-MDZDMXLPSA-N 0 0 208.267 4.856 10 30 BJEERN C/C=C(/C)C(=O)OCCCCCCCCCC ZINC000103833193 188150970 /nfs/dbraw/zinc/15/09/70/188150970.db2.gz UCGAWLWEQSSTNO-RZNTYIFUSA-N 0 0 240.387 4.637 10 30 BJEERN CCCCCC/C=C/c1ccc(OC)cc1 ZINC000103840006 188323509 /nfs/dbraw/zinc/32/35/09/188323509.db2.gz BGPUSBQKFGABPH-CMDGGOBGSA-N 0 0 218.340 4.679 10 30 BJEERN C=CCSc1ccccc1N[C@@H](C)CCCC ZINC000103971363 188225574 /nfs/dbraw/zinc/22/55/74/188225574.db2.gz FWWJDXQZIXBICA-ZDUSSCGKSA-N 0 0 249.423 4.955 10 30 BJEERN CC(C)(C)C1CCC(C(=O)C2=CCCCC2)CC1 ZINC000104000691 166542487 /nfs/dbraw/zinc/54/24/87/166542487.db2.gz NDUSSDDTIGCYSO-UHFFFAOYSA-N 0 0 248.410 4.908 10 30 BJEERN CC(C)Cc1c(C#N)oc2ccc(C(C)C)cc21 ZINC000104007161 188150734 /nfs/dbraw/zinc/15/07/34/188150734.db2.gz SURFOIBHWNYQTI-UHFFFAOYSA-N 0 0 241.334 4.626 10 30 BJEERN CCC(C#N)(CC)c1ccc(C(C)(C)C)cc1 ZINC000104183788 168260049 /nfs/dbraw/zinc/26/00/49/168260049.db2.gz BDGUNYQEYJTJKL-UHFFFAOYSA-N 0 0 229.367 4.565 10 30 BJEERN CCCC(C#N)(CCC)c1ccc(C)c(C)c1 ZINC000104183791 168572399 /nfs/dbraw/zinc/57/23/99/168572399.db2.gz XYTNTXIDPMJRBA-UHFFFAOYSA-N 0 0 229.367 4.665 10 30 BJEERN C(#CC1CCCCC1)/C=C/C1CCCCC1 ZINC000104838183 166226303 /nfs/dbraw/zinc/22/63/03/166226303.db2.gz QKTAIGCIODEXQO-NTUHNPAUSA-N 0 0 216.368 4.707 10 30 BJEERN C=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)[C@H]2C1 ZINC000104876494 571843216 /nfs/dbraw/zinc/84/32/16/571843216.db2.gz YHAJBLWYOIUHHM-GZBFAFLISA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN C=C(C)[C@@H]1CCC(C)=C2CC[C@@H](C)[C@H]2C1 ZINC000104876501 571843275 /nfs/dbraw/zinc/84/32/75/571843275.db2.gz YHAJBLWYOIUHHM-UMVBOHGHSA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN CCCCCCCCCCCC(=N)OCC ZINC000105905902 343631062 /nfs/dbraw/zinc/63/10/62/343631062.db2.gz RVESDUIOFUGWJK-UHFFFAOYSA-N 0 0 227.392 4.921 10 30 BJEERN CCCCCCCCC[C@](C)(O)CCC ZINC000106401291 359724418 /nfs/dbraw/zinc/72/44/18/359724418.db2.gz FOSFLDAPDNOWOV-CQSZACIVSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCC(=O)C1(c2ccccc2)CC1 ZINC000108959291 168647389 /nfs/dbraw/zinc/64/73/89/168647389.db2.gz RLGLQIQVURJNTG-UHFFFAOYSA-N 0 0 244.378 4.648 10 30 BJEERN CCCCCCCCSc1ccccc1O ZINC000109779670 368666554 /nfs/dbraw/zinc/66/65/54/368666554.db2.gz FFHGLCVEPGJHPZ-UHFFFAOYSA-N 0 0 238.396 4.845 10 30 BJEERN CCCCCCCCNc1ccc(OC)cc1C ZINC000109958335 369569486 /nfs/dbraw/zinc/56/94/86/369569486.db2.gz UNXZOEGELNNNNM-UHFFFAOYSA-N 0 0 249.398 4.776 10 30 BJEERN CCCCCCCCCC(=O)OC[C@H](C)CC ZINC000111885921 187294130 /nfs/dbraw/zinc/29/41/30/187294130.db2.gz JRJPVFOFQVUVLG-CQSZACIVSA-N 0 0 242.403 4.716 10 30 in-vitro BJEERN C=C(C)[C@@H]1CCC2=CC=C[C@@H](C)[C@@]2(C)C1 ZINC000111899769 387093790 /nfs/dbraw/zinc/09/37/90/387093790.db2.gz NJUGTTLPVRLVGH-UMVBOHGHSA-N 0 0 202.341 4.501 10 30 BJEERN C=C(C)[C@@H]1CCC2=CC=C[C@H](C)[C@@]2(C)C1 ZINC000111899771 387093899 /nfs/dbraw/zinc/09/38/99/387093899.db2.gz NJUGTTLPVRLVGH-GZBFAFLISA-N 0 0 202.341 4.501 10 30 BJEERN C=C(C)[C@@H]1CCC2=CC=C[C@@H](C)[C@]2(C)C1 ZINC000111899774 387093894 /nfs/dbraw/zinc/09/38/94/387093894.db2.gz NJUGTTLPVRLVGH-NFAWXSAZSA-N 0 0 202.341 4.501 10 30 BJEERN C=C(C)[C@@H]1CCC2=CC=C[C@H](C)[C@]2(C)C1 ZINC000111899775 188233977 /nfs/dbraw/zinc/23/39/77/188233977.db2.gz NJUGTTLPVRLVGH-GUTXKFCHSA-N 0 0 202.341 4.501 10 30 BJEERN CCCCCCCCCCc1ccc(CO)cc1 ZINC000113653977 368900158 /nfs/dbraw/zinc/90/01/58/368900158.db2.gz AKKYADYOXUCSIZ-UHFFFAOYSA-N 0 0 248.410 4.862 10 30 BJEERN CCCCCCCCCCCCc1c[nH]cn1 ZINC000114364237 343120037 /nfs/dbraw/zinc/12/00/37/343120037.db2.gz SKQZEXUQCZYTEM-UHFFFAOYSA-N 0 0 236.403 4.873 10 30 BJEERN CCCCCCCCc1c(C)cccc1O ZINC000114969352 368413428 /nfs/dbraw/zinc/41/34/28/368413428.db2.gz DQOAJBWKJNRERL-UHFFFAOYSA-N 0 0 220.356 4.604 10 30 BJEERN CCCCCCC[C@@H]1CCc2ccccc2N1 ZINC000115584233 344712147 /nfs/dbraw/zinc/71/21/47/344712147.db2.gz NNWNPNRFLJKGMB-OAHLLOKOSA-N 0 0 231.383 4.774 10 30 BJEERN CCCCCCC[C@H]1CCc2ccccc2N1 ZINC000115584236 344712194 /nfs/dbraw/zinc/71/21/94/344712194.db2.gz NNWNPNRFLJKGMB-HNNXBMFYSA-N 0 0 231.383 4.774 10 30 BJEERN C=Cc1ccc(C(=O)CCCCCCC)cc1 ZINC000115840915 519304101 /nfs/dbraw/zinc/30/41/01/519304101.db2.gz ZMFLFMYBKRKQIK-UHFFFAOYSA-N 0 0 230.351 4.873 10 30 BJEERN C=C(C)c1ccc(C(C)(C)C(F)(F)F)cc1 ZINC000116289871 342923200 /nfs/dbraw/zinc/92/32/00/342923200.db2.gz SWCCHVGGAHOPGT-UHFFFAOYSA-N 0 0 228.257 4.560 10 30 BJEERN C#Cc1cc2ccc3cccc4ccc(c1)c2c34 ZINC000116460784 342926744 /nfs/dbraw/zinc/92/67/44/342926744.db2.gz VVMDWPNNECNGTO-UHFFFAOYSA-N 0 0 226.278 4.565 10 30 BJEERN CCCCCCCCCc1cc(F)ccc1N ZINC000117359222 343120989 /nfs/dbraw/zinc/12/09/89/343120989.db2.gz DTXJYHNTPOCMJS-UHFFFAOYSA-N 0 0 237.362 4.701 10 30 BJEERN CCCCCCCCCCCC(C)(C)O ZINC000117890484 343120738 /nfs/dbraw/zinc/12/07/38/343120738.db2.gz DWXTVLYIFYZGFY-UHFFFAOYSA-N 0 0 214.393 4.678 10 30 BJEERN CCCCCCCSc1ccc(C=O)cc1 ZINC000125564544 343174232 /nfs/dbraw/zinc/17/42/32/343174232.db2.gz ORGFCUHAVYPHTJ-UHFFFAOYSA-N 0 0 236.380 4.562 10 30 BJEERN CCCCCCCCOc1ccc2[nH]ccc2c1 ZINC000126505009 343170147 /nfs/dbraw/zinc/17/01/47/343170147.db2.gz WUZNRNLJGSQNFT-UHFFFAOYSA-N 0 0 245.366 4.907 10 30 BJEERN C=C1N(CCCCCC)c2ccccc2C1(C)C ZINC000135670722 345777405 /nfs/dbraw/zinc/77/74/05/345777405.db2.gz FXUCOBWYXPTMLM-UHFFFAOYSA-N 0 0 243.394 4.878 10 30 BJEERN CCCCCCCCCC1CCC(=O)CC1 ZINC000135749024 345785939 /nfs/dbraw/zinc/78/59/39/345785939.db2.gz YTDCDFCXYVCDHJ-UHFFFAOYSA-N 0 0 224.388 4.886 10 30 BJEERN CCCCCCCCc1ccc(NC(C)=O)cc1 ZINC000135975484 344950334 /nfs/dbraw/zinc/95/03/34/344950334.db2.gz UDOHANUSFRRDEE-UHFFFAOYSA-N 0 0 247.382 4.548 10 30 BJEERN CCCCCC/C=C/C(F)(F)Br ZINC000136525655 345815452 /nfs/dbraw/zinc/81/54/52/345815452.db2.gz QLEACNJKCOQZTQ-BQYQJAHWSA-N 0 0 241.119 4.501 10 30 BJEERN C=C(C)[C@@H]1CC[C@@H](C)C2=C(C1)[C@H](C)CC2 ZINC000136796735 342794814 /nfs/dbraw/zinc/79/48/14/342794814.db2.gz ADIDQIZBYUABQK-JHJVBQTASA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN CCCCCCCC/C=C\Br ZINC000136855854 345821789 /nfs/dbraw/zinc/82/17/89/345821789.db2.gz PWJJHLRABLZGCK-KTKRTIGZSA-N 0 0 219.166 4.646 10 30 BJEERN CCCCCCC/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000137216864 345801145 /nfs/dbraw/zinc/80/11/45/345801145.db2.gz ZNGICZRFELIQKT-CMDGGOBGSA-N 0 0 247.338 4.969 10 30 BJEERN CCCCCCCc1ccc(C(=O)CC)cc1 ZINC000137664627 345804361 /nfs/dbraw/zinc/80/43/61/345804361.db2.gz UHPXWQLDJPLOGA-UHFFFAOYSA-N 0 0 232.367 4.792 10 30 BJEERN CCCCCCCCC/C=C(\C)C(=O)OCC ZINC000137744349 344324538 /nfs/dbraw/zinc/32/45/38/344324538.db2.gz SREWYYHNFFPGOI-BUHFOSPRSA-N 0 0 240.387 4.637 10 30 BJEERN CCCCCC/C=C/P(=O)(OCC)OCC ZINC000138143547 345738101 /nfs/dbraw/zinc/73/81/01/345738101.db2.gz SFIPUAGMBWDDPI-VAWYXSNFSA-N 0 0 248.303 4.737 10 30 BJEERN CCCCCCC[C@@H](C#N)c1ccc(F)cc1 ZINC000138249662 342804824 /nfs/dbraw/zinc/80/48/24/342804824.db2.gz XFAJGQHWDTWUFY-AWEZNQCLSA-N 0 0 233.330 4.793 10 30 BJEERN CCCCCCC[C@H](C#N)c1ccc(F)cc1 ZINC000138249757 342804859 /nfs/dbraw/zinc/80/48/59/342804859.db2.gz XFAJGQHWDTWUFY-CQSZACIVSA-N 0 0 233.330 4.793 10 30 BJEERN C=C(CO)c1ccc(CCCCCCCC)cc1 ZINC000138860945 345787592 /nfs/dbraw/zinc/78/75/92/345787592.db2.gz CLGLRIDXJOBWER-UHFFFAOYSA-N 0 0 246.394 4.595 10 30 BJEERN CCCCCCCCCC/C=C/CCCO ZINC000139179891 343278002 /nfs/dbraw/zinc/27/80/02/343278002.db2.gz IAFPLCRWSREQCH-VAWYXSNFSA-N 0 0 226.404 4.846 10 30 BJEERN C/C=C/[C@@H](O)c1ccc(CCCCCCC)cc1 ZINC000139471788 343759046 /nfs/dbraw/zinc/75/90/46/343759046.db2.gz MTESCHLAKOOWFK-MDGVGCGJSA-N 0 0 246.394 4.809 10 30 BJEERN C/C=C/[C@H](O)c1ccc(CCCCCCC)cc1 ZINC000139471922 343759075 /nfs/dbraw/zinc/75/90/75/343759075.db2.gz MTESCHLAKOOWFK-QVNOTHCHSA-N 0 0 246.394 4.809 10 30 BJEERN C=C(C)[C@@H](O)c1ccc(CCCCCCC)cc1 ZINC000139472057 345796866 /nfs/dbraw/zinc/79/68/66/345796866.db2.gz KVCGUOJVYOFEIJ-QGZVFWFLSA-N 0 0 246.394 4.809 10 30 BJEERN C=C(C)[C@H](O)c1ccc(CCCCCCC)cc1 ZINC000139472197 345808210 /nfs/dbraw/zinc/80/82/10/345808210.db2.gz KVCGUOJVYOFEIJ-KRWDZBQOSA-N 0 0 246.394 4.809 10 30 BJEERN CCCCCCC[C@@H](C#N)c1ccccc1 ZINC000139899629 345810480 /nfs/dbraw/zinc/81/04/80/345810480.db2.gz YSJIFHUTACWGDY-HNNXBMFYSA-N 0 0 215.340 4.654 10 30 BJEERN CCCCCCC[C@H](C#N)c1ccccc1 ZINC000139899752 345803881 /nfs/dbraw/zinc/80/38/81/345803881.db2.gz YSJIFHUTACWGDY-OAHLLOKOSA-N 0 0 215.340 4.654 10 30 BJEERN CCCCCCCc1ccc2ccccc2n1 ZINC000141013466 345828758 /nfs/dbraw/zinc/82/87/58/345828758.db2.gz JICASAJSLGNZKP-UHFFFAOYSA-N 0 0 227.351 4.748 10 30 BJEERN CCCCCCCCCCc1ccc(C=O)[nH]1 ZINC000142574517 345872187 /nfs/dbraw/zinc/87/21/87/345872187.db2.gz ABANKYRMESCWSF-UHFFFAOYSA-N 0 0 235.371 4.510 10 30 BJEERN N#CCC=C1c2ccccc2C=Cc2ccccc21 ZINC000142619541 345863972 /nfs/dbraw/zinc/86/39/72/345863972.db2.gz DFRBKTLSEOGTLQ-UHFFFAOYSA-N 0 0 243.309 4.516 10 30 BJEERN C=C(Cl)CSc1ccccc1C(C)(C)C ZINC000144233260 342716011 /nfs/dbraw/zinc/71/60/11/342716011.db2.gz XDLBCSJLPGDXAJ-UHFFFAOYSA-N 0 0 240.799 4.829 10 30 BJEERN C=C(C)C(=O)c1c2ccccc2cc2ccccc21 ZINC000144737635 342957134 /nfs/dbraw/zinc/95/71/34/342957134.db2.gz WVFNCTYYJFVJFF-UHFFFAOYSA-N 0 0 246.309 4.752 10 30 BJEERN C=CCC1(Nc2cccc(C)c2)CCCCC1 ZINC000163507599 385222095 /nfs/dbraw/zinc/22/20/95/385222095.db2.gz ICCBEBRDHLZXGJ-UHFFFAOYSA-N 0 0 229.367 4.686 10 30 BJEERN C=CCCCC[C@H](O)c1ccc2ccccc2c1 ZINC000163682715 345772968 /nfs/dbraw/zinc/77/29/68/345772968.db2.gz XVDNREBSFPSRMO-KRWDZBQOSA-N 0 0 240.346 4.620 10 30 BJEERN C=CCCCC[C@@H](O)c1ccc2ccccc2c1 ZINC000163682839 345772867 /nfs/dbraw/zinc/77/28/67/345772867.db2.gz XVDNREBSFPSRMO-QGZVFWFLSA-N 0 0 240.346 4.620 10 30 BJEERN CCCCCCCC/C=C\C(F)(F)F ZINC000165591806 343935688 /nfs/dbraw/zinc/93/56/88/343935688.db2.gz CJRYMGHGXGHVMC-KTKRTIGZSA-N 0 0 208.267 4.856 10 30 BJEERN CC1(C)CCC[C@H](Sc2ccc(C#N)cc2)C1 ZINC000167990389 345806855 /nfs/dbraw/zinc/80/68/55/345806855.db2.gz ADBODEFFGSPYMA-AWEZNQCLSA-N 0 0 245.391 4.619 10 30 BJEERN CC1(C)CCC[C@@H](Sc2ccc(C#N)cc2)C1 ZINC000167990487 345807223 /nfs/dbraw/zinc/80/72/23/345807223.db2.gz ADBODEFFGSPYMA-CQSZACIVSA-N 0 0 245.391 4.619 10 30 BJEERN CC#Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000169334102 188434438 /nfs/dbraw/zinc/43/44/38/188434438.db2.gz UXRKWCWSGKXWRT-UHFFFAOYSA-N 0 0 240.305 4.955 10 30 BJEERN CC#Cc1cc2cccc3ccc4cccc1c4c32 ZINC000169504283 357268115 /nfs/dbraw/zinc/26/81/15/357268115.db2.gz RRYGRWCTJHHAJJ-UHFFFAOYSA-N 0 0 240.305 4.955 10 30 BJEERN C=C[C@H](C)c1cccc2nc(-c3ccccc3)oc21 ZINC000196001754 358942456 /nfs/dbraw/zinc/94/24/56/358942456.db2.gz ZGRXPRPTTULHHT-LBPRGKRZSA-N 0 0 249.313 4.784 10 30 BJEERN C=C[C@@H](C)c1cccc2nc(-c3ccccc3)oc21 ZINC000196001765 358942601 /nfs/dbraw/zinc/94/26/01/358942601.db2.gz ZGRXPRPTTULHHT-GFCCVEGCSA-N 0 0 249.313 4.784 10 30 BJEERN CC[Si](C#CC1CCCCC1)(CC)CC ZINC000196126014 347802760 /nfs/dbraw/zinc/80/27/60/347802760.db2.gz CKBWNBBSCICHJR-UHFFFAOYSA-N 0 0 222.448 4.618 10 30 BJEERN C=C(CCCCCCCCCCC)C(=O)OC ZINC000196392562 347875324 /nfs/dbraw/zinc/87/53/24/347875324.db2.gz BNNAZWSRTDIMRJ-UHFFFAOYSA-N 0 0 240.387 4.637 10 30 BJEERN CC[Si](C#Cc1ccc(C)cc1C)(CC)CC ZINC000203552751 343121943 /nfs/dbraw/zinc/12/19/43/343121943.db2.gz NHGOUACEXZFSLT-UHFFFAOYSA-N 0 0 244.454 4.703 10 30 BJEERN C#C/C=C(C)/C=C/[C@@H]1[C@H](C)CCCC1(C)C ZINC000205421461 368414495 /nfs/dbraw/zinc/41/44/95/368414495.db2.gz ZRPILLJHDCJTJP-JXHFBENGSA-N 0 0 216.368 4.585 10 30 BJEERN C#C/C=C(C)/C=C/[C@@H]1[C@@H](C)CCCC1(C)C ZINC000205421478 368414484 /nfs/dbraw/zinc/41/44/84/368414484.db2.gz ZRPILLJHDCJTJP-AHGXNWMKSA-N 0 0 216.368 4.585 10 30 BJEERN C#C/C=C(C)/C=C/[C@H]1[C@H](C)CCCC1(C)C ZINC000205421489 368414282 /nfs/dbraw/zinc/41/42/82/368414282.db2.gz ZRPILLJHDCJTJP-VNPGGBDNSA-N 0 0 216.368 4.585 10 30 BJEERN C#C/C=C(C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C ZINC000205421503 356457711 /nfs/dbraw/zinc/45/77/11/356457711.db2.gz ZRPILLJHDCJTJP-OOPSTWKLSA-N 0 0 216.368 4.585 10 30 BJEERN CCCCCCC/C=C/c1cccc([N+](=O)[O-])c1 ZINC000207244235 343718780 /nfs/dbraw/zinc/71/87/80/343718780.db2.gz KUJSJRGREKOKJR-CSKARUKUSA-N 0 0 247.338 4.969 10 30 BJEERN CCCC(S)(c1ccccc1)c1ccccc1 ZINC000217352693 350051320 /nfs/dbraw/zinc/05/13/20/350051320.db2.gz UUHCKVXETJWJLS-UHFFFAOYSA-N 0 0 242.387 4.660 10 30 BJEERN CC1=C(/C=C/[C@@H](C)CC#N)C(C)(C)CCC1 ZINC000221280462 350203948 /nfs/dbraw/zinc/20/39/48/350203948.db2.gz DKUFXUKYQUYIJQ-ABZNLYFFSA-N 0 0 217.356 4.619 10 30 BJEERN CC1=C(/C=C/[C@H](C)CC#N)C(C)(C)CCC1 ZINC000221280551 350204386 /nfs/dbraw/zinc/20/43/86/350204386.db2.gz DKUFXUKYQUYIJQ-GUOLPTJISA-N 0 0 217.356 4.619 10 30 BJEERN CCCCCC/C=C\C(F)(F)C(F)(F)F ZINC000225245925 343025685 /nfs/dbraw/zinc/02/56/85/343025685.db2.gz UVJWAVWBSWQQBB-FPLPWBNLSA-N 0 0 230.220 4.711 10 30 BJEERN C=CCc1ccc2ccccc2c1OCCCC ZINC000225794049 368417615 /nfs/dbraw/zinc/41/76/15/368417615.db2.gz ROHVHJWSNWZWFN-UHFFFAOYSA-N 0 0 240.346 4.747 10 30 BJEERN C=C(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 ZINC000231364930 187228942 /nfs/dbraw/zinc/22/89/42/187228942.db2.gz YOVSPTNQHMDJAG-KFWWJZLASA-N 0 0 204.357 4.725 10 30 endogenous,in-man BJEERN CC(C)=CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000232564404 353133312 /nfs/dbraw/zinc/13/33/12/353133312.db2.gz QXFHMDPDAJYIDS-UHFFFAOYSA-N 0 0 236.314 4.503 10 30 BJEERN C/C=C(/CC)C(=O)c1cccc(Cl)c1Cl ZINC000234114129 343389009 /nfs/dbraw/zinc/38/90/09/343389009.db2.gz XFNWVTWUWPTNFY-BAQGIRSFSA-N 0 0 243.133 4.532 10 30 BJEERN C=C(C)Cc1c(Cl)cc(Cl)cc1Cl ZINC000238106153 518636830 /nfs/dbraw/zinc/63/68/30/518636830.db2.gz KEUMKGPGDKXZCD-UHFFFAOYSA-N 0 0 235.541 4.765 10 30 BJEERN C=C1C=C[C@@H](C(C)C)CCC(C)=CCC1 ZINC000253803591 345695242 /nfs/dbraw/zinc/69/52/42/345695242.db2.gz GAIBLDCXCZKKJE-OAHLLOKOSA-N 0 0 204.357 4.891 10 30 in-vitro BJEERN CC(=NO)C1CCCCCCCCCCC1 ZINC000254391933 370240288 /nfs/dbraw/zinc/24/02/88/370240288.db2.gz FLDNYTWJVJMGNV-UHFFFAOYSA-N 0 0 225.376 4.757 10 30 BJEERN C=C1CCC=C(C)CC[C@H]2[C@H]1CC2(C)C ZINC000254513912 388511004 /nfs/dbraw/zinc/51/10/04/388511004.db2.gz NPNUFJAVOOONJE-KBPBESRZSA-N 0 0 204.357 4.725 10 30 in-vitro BJEERN Cc1cc(C)c(N=Cc2ccc(F)cc2)c(C)c1 ZINC000257350931 345772727 /nfs/dbraw/zinc/77/27/27/345772727.db2.gz BBBRXOIOXROYSK-UHFFFAOYSA-N 0 0 241.309 4.502 10 30 BJEERN Cc1ccc(N=Cc2c(C)cc(C)cc2C)cc1 ZINC000257353996 345774382 /nfs/dbraw/zinc/77/43/82/345774382.db2.gz VBAKZDNCGAHEHE-UHFFFAOYSA-N 0 0 237.346 4.671 10 30 BJEERN C(=Nc1cccc2ccccc21)c1cccs1 ZINC000257354412 345775098 /nfs/dbraw/zinc/77/50/98/345775098.db2.gz XPHQZPFKNMXFGG-UHFFFAOYSA-N 0 0 237.327 4.652 10 30 BJEERN N#CC1(c2ccc(-c3ccccc3)cc2)CCCC1 ZINC000260754682 349760714 /nfs/dbraw/zinc/76/07/14/349760714.db2.gz XKXYRWRUNJIQRT-UHFFFAOYSA-N 0 0 247.341 4.689 10 30 BJEERN C=C1C=C[C@H](C(C)C)CCC(C)=CCC1 ZINC000299805026 398144939 /nfs/dbraw/zinc/14/49/39/398144939.db2.gz GAIBLDCXCZKKJE-HNNXBMFYSA-N 0 0 204.357 4.891 10 30 in-vitro BJEERN C#C/C=C(C)/C=C\[C@@H]1[C@@H](C)CCCC1(C)C ZINC000306147497 166108291 /nfs/dbraw/zinc/10/82/91/166108291.db2.gz ZRPILLJHDCJTJP-NMGAFMIKSA-N 0 0 216.368 4.585 10 30 BJEERN C#C/C=C(C)/C=C\[C@@H]1[C@H](C)CCCC1(C)C ZINC000306147498 166109075 /nfs/dbraw/zinc/10/90/75/166109075.db2.gz ZRPILLJHDCJTJP-RJVKFGAXSA-N 0 0 216.368 4.585 10 30 BJEERN C=C(C)c1ccc(C(=O)/C=C(\C)CC(C)C)cc1 ZINC000503946730 526849613 /nfs/dbraw/zinc/84/96/13/526849613.db2.gz HHAXSPROQUCRBK-SDNWHVSQSA-N 0 0 242.362 4.895 10 30 BJEERN CCCCCCCSc1ccccc1 ZINC000575154800 346436667 /nfs/dbraw/zinc/43/66/67/346436667.db2.gz KIGPHCAOASXMMS-UHFFFAOYSA-N 0 0 207.362 4.503 10 30 BJEERN C=C(C)C(=O)c1cc2ccccc2c2ccccc12 ZINC000575242605 398303338 /nfs/dbraw/zinc/30/33/38/398303338.db2.gz ADBSNZODOFJPEQ-UHFFFAOYSA-N 0 0 246.309 4.752 10 30 BJEERN C/C=C/C(=O)c1c2ccccc2cc2ccccc21 ZINC000575242896 386423170 /nfs/dbraw/zinc/42/31/70/386423170.db2.gz VQATZEWHKKVNNM-FARCUNLSSA-N 0 0 246.309 4.752 10 30 BJEERN C/C=C\C(=O)c1c2ccccc2cc2ccccc21 ZINC000575242897 386423050 /nfs/dbraw/zinc/42/30/50/386423050.db2.gz VQATZEWHKKVNNM-UQCOIBPSSA-N 0 0 246.309 4.752 10 30 BJEERN C/C=C/C(=O)c1cc2ccccc2c2ccccc12 ZINC000575243112 386425888 /nfs/dbraw/zinc/42/58/88/386425888.db2.gz QUAUUWBVMFYZSM-FARCUNLSSA-N 0 0 246.309 4.752 10 30 BJEERN C/C=C\C(=O)c1cc2ccccc2c2ccccc12 ZINC000575243113 386426286 /nfs/dbraw/zinc/42/62/86/386426286.db2.gz QUAUUWBVMFYZSM-UQCOIBPSSA-N 0 0 246.309 4.752 10 30 BJEERN C=C(C)C(=O)c1ccc(CCCCCC)cc1 ZINC000575243147 386425143 /nfs/dbraw/zinc/42/51/43/386425143.db2.gz SYYKKXYYROVJDA-UHFFFAOYSA-N 0 0 230.351 4.568 10 30 BJEERN C/C=C/C(=O)c1ccc(CCCCCC)cc1 ZINC000575243177 386427499 /nfs/dbraw/zinc/42/74/99/386427499.db2.gz VBRQQTAHBYPHAJ-XBXARRHUSA-N 0 0 230.351 4.568 10 30 BJEERN C/C=C\C(=O)c1ccc(CCCCCC)cc1 ZINC000575243178 386427456 /nfs/dbraw/zinc/42/74/56/386427456.db2.gz VBRQQTAHBYPHAJ-YWEYNIOJSA-N 0 0 230.351 4.568 10 30 BJEERN CC(C)=CC(=O)c1ccccc1-c1ccccc1 ZINC000575357527 386732320 /nfs/dbraw/zinc/73/23/20/386732320.db2.gz IWOWXQRDXWFRCE-UHFFFAOYSA-N 0 0 236.314 4.503 10 30 BJEERN C=CCCC(=O)c1ccc(CCCCCC)cc1 ZINC000575357633 386733689 /nfs/dbraw/zinc/73/36/89/386733689.db2.gz URUVFKZYHZOEFM-UHFFFAOYSA-N 0 0 244.378 4.958 10 30 BJEERN CCCCCCc1ccc(C(=O)C=C(C)C)cc1 ZINC000575357744 386734248 /nfs/dbraw/zinc/73/42/48/386734248.db2.gz ZUSRIVSJEHFEBN-UHFFFAOYSA-N 0 0 244.378 4.958 10 30 BJEERN C=CCCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000575357763 388861023 /nfs/dbraw/zinc/86/10/23/388861023.db2.gz ORMPMYUKGBELFT-UHFFFAOYSA-N 0 0 236.314 4.503 10 30 BJEERN C=CCCC(=O)c1ccccc1-c1ccccc1 ZINC000575357764 386734671 /nfs/dbraw/zinc/73/46/71/386734671.db2.gz OVIFWTQLSLMETE-UHFFFAOYSA-N 0 0 236.314 4.503 10 30 BJEERN CCCCCc1ccc(C(=O)C=C(C)C)cc1 ZINC000575358516 386752380 /nfs/dbraw/zinc/75/23/80/386752380.db2.gz BUZFFGFYEAQFIH-UHFFFAOYSA-N 0 0 230.351 4.568 10 30 BJEERN C=CCCC(=O)c1ccc(CCCCC)cc1 ZINC000575358781 386758608 /nfs/dbraw/zinc/75/86/08/386758608.db2.gz RICSIKGXVHOKIA-UHFFFAOYSA-N 0 0 230.351 4.568 10 30 BJEERN C=C(C)c1ccc(C(=O)/C=C(/C)CC(C)C)cc1 ZINC000575626881 387824100 /nfs/dbraw/zinc/82/41/00/387824100.db2.gz HHAXSPROQUCRBK-KAMYIIQDSA-N 0 0 242.362 4.895 10 30 BJEERN CCCCCC/C=C/Cc1ccccc1 ZINC000584593322 358250990 /nfs/dbraw/zinc/25/09/90/358250990.db2.gz MBQLXSIDYJDPMA-VQHVLOKHSA-N 0 0 202.341 4.756 10 30 BJEERN CCCCCC/C=C\Cc1ccccc1 ZINC000584593397 358251404 /nfs/dbraw/zinc/25/14/04/358251404.db2.gz MBQLXSIDYJDPMA-CLFYSBASSA-N 0 0 202.341 4.756 10 30 BJEERN Cc1cccc(/N=C(\Cl)c2ccccc2)c1C ZINC000584594900 358251768 /nfs/dbraw/zinc/25/17/68/358251768.db2.gz CCEUHFFHFAHLPS-ICFOKQHNSA-N 0 0 243.737 4.621 10 30 BJEERN CCCC[C@](C=O)(C=C=C1CCCCC1)CC ZINC000584604810 358263853 /nfs/dbraw/zinc/26/38/53/358263853.db2.gz IPHPZIQXGAEIRS-INIZCTEOSA-N 0 0 234.383 4.818 10 30 BJEERN CCCC[C@@](C=O)(C=C=C1CCCCC1)CC ZINC000584604811 358263707 /nfs/dbraw/zinc/26/37/07/358263707.db2.gz IPHPZIQXGAEIRS-MRXNPFEDSA-N 0 0 234.383 4.818 10 30 BJEERN CCCCCC(Cl)(Cl)/C=N/C(C)(C)C ZINC000584607796 358268592 /nfs/dbraw/zinc/26/85/92/358268592.db2.gz GMNQWICLQLULAV-NTEUORMPSA-N 0 0 238.202 4.610 10 30 BJEERN C=C(c1ccccc1)[C@@H](CC)SC(F)(F)F ZINC000584608058 358268535 /nfs/dbraw/zinc/26/85/35/358268535.db2.gz LYOTVWIJBPSHJP-LLVKDONJSA-N 0 0 246.297 4.731 10 30 BJEERN C=C(c1ccccc1)[C@H](CC)SC(F)(F)F ZINC000584608060 358268356 /nfs/dbraw/zinc/26/83/56/358268356.db2.gz LYOTVWIJBPSHJP-NSHDSACASA-N 0 0 246.297 4.731 10 30 BJEERN C=C(/C=C/c1ccccc1)CSC(F)(F)F ZINC000584609739 358271307 /nfs/dbraw/zinc/27/13/07/358271307.db2.gz YBWIVRGIARXRDJ-BQYQJAHWSA-N 0 0 244.281 4.509 10 30 BJEERN C=CC/C(F)=C(\F)[Si](CC)(CC)CC ZINC000584611202 358275048 /nfs/dbraw/zinc/27/50/48/358275048.db2.gz XLWJAPRAUCEMGY-KHPPLWFESA-N 0 0 218.363 4.761 10 30 BJEERN C=C(C[Si](C)(C)C)c1ccc(Cl)cc1 ZINC000584612607 358276283 /nfs/dbraw/zinc/27/62/83/358276283.db2.gz KGZKGELAMDVARC-UHFFFAOYSA-N 0 0 224.807 4.691 10 30 BJEERN C=CCOc1ccccc1-c1ccc(Cl)cc1 ZINC000584614225 358279054 /nfs/dbraw/zinc/27/90/54/358279054.db2.gz RTDKYVSCIKMKQY-UHFFFAOYSA-N 0 0 244.721 4.572 10 30 BJEERN CCCCCCCCC#CSC(F)(F)F ZINC000584615665 358280431 /nfs/dbraw/zinc/28/04/31/358280431.db2.gz BVJCBYFWPOIPLE-UHFFFAOYSA-N 0 0 238.318 4.951 10 30 BJEERN CCCCCCCCCSc1nc(C)c[nH]1 ZINC000584616941 358281554 /nfs/dbraw/zinc/28/15/54/358281554.db2.gz XOPNCCFGPMZVQO-UHFFFAOYSA-N 0 0 240.416 4.561 10 30 BJEERN CCCCCCCCc1cc(CCC)c[nH]1 ZINC000584619817 358286336 /nfs/dbraw/zinc/28/63/36/358286336.db2.gz OTBBMAFTYMRFSX-UHFFFAOYSA-N 0 0 221.388 4.870 10 30 BJEERN CC(C)=CC[C@H](C#N)Cc1cccc2ccccc21 ZINC000584620504 358287607 /nfs/dbraw/zinc/28/76/07/358287607.db2.gz NUZISAHUQBMUPT-HNNXBMFYSA-N 0 0 249.357 4.878 10 30 BJEERN CC(C)=CC[C@@H](C#N)Cc1cccc2ccccc21 ZINC000584620507 358287559 /nfs/dbraw/zinc/28/75/59/358287559.db2.gz NUZISAHUQBMUPT-OAHLLOKOSA-N 0 0 249.357 4.878 10 30 BJEERN CCCCCCCCCCC(=O)c1ccc[nH]1 ZINC000584621882 358289400 /nfs/dbraw/zinc/28/94/00/358289400.db2.gz SSTGCJYLOMHZEK-UHFFFAOYSA-N 0 0 235.371 4.728 10 30 BJEERN CCCCCCCCC[C@H]1C=CC(=O)CC1 ZINC000584624772 398079545 /nfs/dbraw/zinc/07/95/45/398079545.db2.gz SQUJCKLBTNXVHQ-AWEZNQCLSA-N 0 0 222.372 4.662 10 30 BJEERN CCCCCCCCC[C@@H]1C=CC(=O)CC1 ZINC000584624776 398079642 /nfs/dbraw/zinc/07/96/42/398079642.db2.gz SQUJCKLBTNXVHQ-CQSZACIVSA-N 0 0 222.372 4.662 10 30 BJEERN C=CCCC(C)=C=C[C@](C=O)(CC)CCCC ZINC000584630661 358300052 /nfs/dbraw/zinc/30/00/52/358300052.db2.gz JFROATBLECAGSA-NBFOKTCDSA-N 0 0 234.383 4.840 10 30 BJEERN C=CCCC(C)=C=C[C@@](C=O)(CC)CCCC ZINC000584630662 358300004 /nfs/dbraw/zinc/30/00/04/358300004.db2.gz JFROATBLECAGSA-WVQRXBFSSA-N 0 0 234.383 4.840 10 30 BJEERN C=CCc1cc(-c2ccccc2)nc2ccccc12 ZINC000584650202 488020077 /nfs/dbraw/zinc/02/00/77/488020077.db2.gz OGQIYGOQHAZINP-UHFFFAOYSA-N 0 0 245.325 4.630 10 30 BJEERN C=C(Cc1ccccc1)c1cccc2c1CCCC2 ZINC000584651048 358305550 /nfs/dbraw/zinc/30/55/50/358305550.db2.gz UHUIIMJVECONAQ-UHFFFAOYSA-N 0 0 248.369 4.821 10 30 BJEERN CCCCCCCCS[Si](C)(C)C ZINC000584651501 358128964 /nfs/dbraw/zinc/12/89/64/358128964.db2.gz ZHWFXQQQQJIVQQ-UHFFFAOYSA-N 0 0 218.482 4.915 10 30 BJEERN C=CCCCC#Cc1ccc2ccccc2c1 ZINC000584651787 358307255 /nfs/dbraw/zinc/30/72/55/358307255.db2.gz ISEKBBDQLIJVJS-UHFFFAOYSA-N 0 0 220.315 4.548 10 30 BJEERN N#Cc1cc(Cl)c(-c2ccccc2)cc1Cl ZINC000584661659 358312675 /nfs/dbraw/zinc/31/26/75/358312675.db2.gz ULQFFMUUXKKSDI-UHFFFAOYSA-N 0 0 248.112 4.532 10 30 BJEERN CCCCCCCCCCCCCC=O ZINC000585138970 344150606 /nfs/dbraw/zinc/15/06/06/344150606.db2.gz RLSSKEPLTFVCGD-UHFFFAOYSA-N 0 0 211.369 4.797 10 30 BJEERN C=CCCCCNc1cccc2ccsc21 ZINC000757129230 582504702 /nfs/dbraw/zinc/50/47/02/582504702.db2.gz LAJOOZIKGVWTAX-UHFFFAOYSA-N 0 0 231.364 4.670 10 30 BJEERN C=CCCCCc1ccc(Cl)c(C)c1 ZINC000757156821 586430535 /nfs/dbraw/zinc/43/05/35/586430535.db2.gz KROYHONMACSHKX-UHFFFAOYSA-N 0 0 208.732 4.547 10 30 BJEERN C[C@H](S)c1ccc(Cl)c(Cl)c1Cl ZINC000757166484 582547559 /nfs/dbraw/zinc/54/75/59/582547559.db2.gz VZOJIAKOSWAPTH-BYPYZUCNSA-N 0 0 241.570 4.638 10 30 BJEERN C[C@@H](S)c1ccc(Cl)c(Cl)c1Cl ZINC000757166489 582547735 /nfs/dbraw/zinc/54/77/35/582547735.db2.gz VZOJIAKOSWAPTH-SCSAIBSYSA-N 0 0 241.570 4.638 10 30 BJEERN