smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1/N=C/c1ccc(O)cc1 ZINC000000046002 342671374 /nfs/dbraw/zinc/67/13/74/342671374.db2.gz BINYFERDESGRBZ-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN ON=C(/C=C/c1ccccc1)/C=C/c1ccccc1 ZINC000000046072 183171379 /nfs/dbraw/zinc/17/13/79/183171379.db2.gz QLGJJJOJYFTJJH-PHEQNACWSA-N 0 0 249.313 4.243 50 30 BIEARN Cc1ccc(/C=N/c2ccc3ccccc3c2)o1 ZINC000000046391 342671329 /nfs/dbraw/zinc/67/13/29/342671329.db2.gz XNEKSTGRHVVNMC-GZTJUZNOSA-N 0 0 235.286 4.492 50 30 BIEARN Cc1ccsc1/C=N/c1ccc(Cl)cc1 ZINC000000046434 342671386 /nfs/dbraw/zinc/67/13/86/342671386.db2.gz RYWMGTXQNYKFIY-RIYZIHGNSA-N 0 0 235.739 4.461 50 30 BIEARN O=C1c2ccccc2S/C1=C\c1cccs1 ZINC000000063595 342672372 /nfs/dbraw/zinc/67/23/72/342672372.db2.gz QXTHPKYWGFIJDZ-WQLSENKSSA-N 0 0 244.340 4.078 50 30 BIEARN Oc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000000065008 183268065 /nfs/dbraw/zinc/26/80/65/183268065.db2.gz YNUICXHDIPFGBR-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN CCOc1ccc(/N=C/c2cccc(C)c2)cc1 ZINC000000065883 342672382 /nfs/dbraw/zinc/67/23/82/342672382.db2.gz OYKSYWWIWMNCPE-SFQUDFHCSA-N 0 0 239.318 4.144 50 30 BIEARN CCOc1ccc(/C=N/c2ccccc2C)cc1 ZINC000000066031 342672426 /nfs/dbraw/zinc/67/24/26/342672426.db2.gz KEHQUFWBBPCXRA-SFQUDFHCSA-N 0 0 239.318 4.144 50 30 BIEARN COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 ZINC000000072300 175049027 /nfs/dbraw/zinc/04/90/27/175049027.db2.gz FAZHBEZBJXZFOQ-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN CC(C)(C)[C@@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000000088158 188098669 /nfs/dbraw/zinc/09/86/69/188098669.db2.gz RUFUBNZKPURVRF-CYBMUJFWSA-N 0 0 236.746 4.080 50 30 BIEARN CC(C)(C)[C@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000000088161 188098407 /nfs/dbraw/zinc/09/84/07/188098407.db2.gz RUFUBNZKPURVRF-ZDUSSCGKSA-N 0 0 236.746 4.080 50 30 BIEARN CSc1scc(-c2cccs2)c1C#N ZINC000000096234 388605322 /nfs/dbraw/zinc/60/53/22/388605322.db2.gz ILDWRDGUEBWGLQ-UHFFFAOYSA-N 0 0 237.374 4.070 50 30 BIEARN Cc1cc(C)c(/C=N/c2ccccc2C#N)c(C)c1 ZINC000000096237 383826959 /nfs/dbraw/zinc/82/69/59/383826959.db2.gz DCIPIYSIMSXADJ-YBFXNURJSA-N 0 0 248.329 4.234 50 30 BIEARN N#C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 ZINC000000102329 181057349 /nfs/dbraw/zinc/05/73/49/181057349.db2.gz PEMLGSVHDFCRIY-CQSZACIVSA-N 0 0 242.709 4.017 50 30 BIEARN N#C[C@H](Nc1ccc(Cl)cc1)c1ccccc1 ZINC000000102330 181065698 /nfs/dbraw/zinc/06/56/98/181065698.db2.gz PEMLGSVHDFCRIY-AWEZNQCLSA-N 0 0 242.709 4.017 50 30 BIEARN Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000000110801 178359476 /nfs/dbraw/zinc/35/94/76/178359476.db2.gz PIWKYIYNFISGNT-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN C=C(C)C[C@H]1Nc2ccccc2N[C@@H]1CC(=C)C ZINC000000134112 188354088 /nfs/dbraw/zinc/35/40/88/188354088.db2.gz ZYPCEQMUOHQHIW-HZPDHXFCSA-N 0 0 242.366 4.194 50 30 BIEARN C=C(C)C[C@@H]1Nc2ccccc2N[C@H]1CC(=C)C ZINC000000134114 191942887 /nfs/dbraw/zinc/94/28/87/191942887.db2.gz ZYPCEQMUOHQHIW-HOTGVXAUSA-N 0 0 242.366 4.194 50 30 BIEARN N#Cc1c(Cl)cccc1Oc1ccccc1 ZINC000000139673 181073797 /nfs/dbraw/zinc/07/37/97/181073797.db2.gz XQEBKWUAXCHXRY-UHFFFAOYSA-N 0 0 229.666 4.004 50 30 BIEARN CC(C)c1ccc(NC2(C#N)CCCCC2)cc1 ZINC000000145589 167604556 /nfs/dbraw/zinc/60/45/56/167604556.db2.gz QRHJLMXCZRLKLY-UHFFFAOYSA-N 0 0 242.366 4.448 50 30 BIEARN N#CC1(c2ccc(Cl)cc2)CCCCC1 ZINC000000155680 342677606 /nfs/dbraw/zinc/67/76/06/342677606.db2.gz OSHOYPXOCQTDGJ-UHFFFAOYSA-N 0 0 219.715 4.065 50 30 BIEARN CC(C)(C)c1cc(CC#N)cc(C(C)(C)C)c1O ZINC000000157305 383836842 /nfs/dbraw/zinc/83/68/42/383836842.db2.gz BEQZSRGZHCDMMH-UHFFFAOYSA-N 0 0 245.366 4.053 50 30 BIEARN C/C(=N\O)C(C)(C)Nc1ccc(C(C)(C)C)cc1 ZINC000000158438 188453019 /nfs/dbraw/zinc/45/30/19/188453019.db2.gz RASVNUXIHCDJAB-GZTJUZNOSA-N 0 0 248.370 4.025 50 30 BIEARN O=C1c2ccccc2S/C1=C/c1ccccc1 ZINC000000161061 342678426 /nfs/dbraw/zinc/67/84/26/342678426.db2.gz BWBFNVYHZVSITL-GXDHUFHOSA-N 0 0 238.311 4.016 50 30 BIEARN O=C1c2ccccc2S/C1=C\c1ccccc1 ZINC000000161064 344581324 /nfs/dbraw/zinc/58/13/24/344581324.db2.gz BWBFNVYHZVSITL-UVTDQMKNSA-N 0 0 238.311 4.016 50 30 BIEARN O=C(/C=C/c1cccs1)/C=C/c1cccs1 ZINC000000165172 181844940 /nfs/dbraw/zinc/84/49/40/181844940.db2.gz IWLDEULFZPGROA-KQQUZDAGSA-N 0 0 246.356 4.105 50 30 BIEARN N#Cc1ccc(Oc2ccc(Cl)c(F)c2)cc1 ZINC000000168012 229546129 /nfs/dbraw/zinc/54/61/29/229546129.db2.gz VZVAOBRUMZRTMM-UHFFFAOYSA-N 0 0 247.656 4.143 50 30 BIEARN N#CCc1c(Cl)sc2ccc(Cl)cc21 ZINC000000172242 181046787 /nfs/dbraw/zinc/04/67/87/181046787.db2.gz XVNFVQVVPXPABQ-UHFFFAOYSA-N 0 0 242.130 4.274 50 30 BIEARN C/C(=N\O)c1sc2ccc(Cl)cc2c1C ZINC000000172301 384269913 /nfs/dbraw/zinc/26/99/13/384269913.db2.gz YSCYMSKMXHIZHX-NTUHNPAUSA-N 0 0 239.727 4.061 50 30 BIEARN Cc1ccc(Sc2cccc(F)c2C#N)cc1 ZINC000000172630 388609319 /nfs/dbraw/zinc/60/93/19/388609319.db2.gz MDOVOQVAOKWRLK-UHFFFAOYSA-N 0 0 243.306 4.157 50 30 BIEARN CC(C)(C)c1cc(/C=N/O)c(C(C)(C)C)s1 ZINC000000192568 642751419 /nfs/dbraw/zinc/75/14/19/642751419.db2.gz YZLXUOXLNOYEKN-RIYZIHGNSA-N 0 0 239.384 4.151 50 30 BIEARN C=CC[C@H](Nc1ccc(F)cc1)c1ccco1 ZINC000000209358 188272672 /nfs/dbraw/zinc/27/26/72/188272672.db2.gz QXJBXCWTBGFLLW-ZDUSSCGKSA-N 0 0 231.270 4.148 50 30 BIEARN C=CC[C@@H](Nc1ccc(F)cc1)c1ccco1 ZINC000000209364 344639648 /nfs/dbraw/zinc/63/96/48/344639648.db2.gz QXJBXCWTBGFLLW-CYBMUJFWSA-N 0 0 231.270 4.148 50 30 BIEARN CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000225845 171782621 /nfs/dbraw/zinc/78/26/21/171782621.db2.gz LLWFUBPLEXMKGK-WOJGMQOQSA-N 0 0 248.329 4.481 50 30 BIEARN Oc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000000226108 183266886 /nfs/dbraw/zinc/26/68/86/183266886.db2.gz GWZBECWYBXRWNF-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 ZINC000000244641 388583577 /nfs/dbraw/zinc/58/35/77/388583577.db2.gz BAGNGESJAKKAKN-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN COc1ccc(/C=N/c2cccc(Cl)c2)cc1 ZINC000000244678 175048934 /nfs/dbraw/zinc/04/89/34/175048934.db2.gz XLMKRSJLQSKDCV-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN CCOc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000000244713 342681165 /nfs/dbraw/zinc/68/11/65/342681165.db2.gz YMFBPVJGWVISMV-SFQUDFHCSA-N 0 0 239.318 4.144 50 30 BIEARN CCCC1CCC(c2ccc(C#N)cn2)CC1 ZINC000000246214 168606745 /nfs/dbraw/zinc/60/67/45/168606745.db2.gz JNFDUXUAGWZHMX-UHFFFAOYSA-N 0 0 228.339 4.027 50 30 BIEARN Cc1ccc(/N=C\C(Cl)(Cl)Cl)cc1 ZINC000000247232 178359456 /nfs/dbraw/zinc/35/94/56/178359456.db2.gz IFEAMQCSFZCZAU-MLPAPPSSSA-N 0 0 236.529 4.068 50 30 BIEARN Cc1ccc(/C=C2\CC[C@@H](C3CCCC3)C2=O)o1 ZINC000000247279 178356102 /nfs/dbraw/zinc/35/61/02/178356102.db2.gz HAZQCUGPKASKQV-VOMSXAGXSA-N 0 0 244.334 4.141 50 30 BIEARN Cc1ccc(/C=C2\CC[C@H](C3CCCC3)C2=O)o1 ZINC000000247292 178355665 /nfs/dbraw/zinc/35/56/65/178355665.db2.gz HAZQCUGPKASKQV-NRMKIYEFSA-N 0 0 244.334 4.141 50 30 BIEARN O=C1/C(=C/c2cccs2)CC[C@H]1C1CCCC1 ZINC000000247601 344659684 /nfs/dbraw/zinc/65/96/84/344659684.db2.gz WUXNVBAJRVBEKG-WONIAPNHSA-N 0 0 246.375 4.301 50 30 BIEARN O=C1/C(=C/c2cccs2)CC[C@@H]1C1CCCC1 ZINC000000247617 344659680 /nfs/dbraw/zinc/65/96/80/344659680.db2.gz WUXNVBAJRVBEKG-IEZBTEQYSA-N 0 0 246.375 4.301 50 30 BIEARN C=CC[C@H](Nc1ccc(OC)cc1)c1ccco1 ZINC000000282518 386604925 /nfs/dbraw/zinc/60/49/25/386604925.db2.gz OYJDMLZKWITUOG-AWEZNQCLSA-N 0 0 243.306 4.018 50 30 BIEARN C=CC[C@@H](Nc1ccc(OC)cc1)c1ccco1 ZINC000000282521 355893301 /nfs/dbraw/zinc/89/33/01/355893301.db2.gz OYJDMLZKWITUOG-CQSZACIVSA-N 0 0 243.306 4.018 50 30 BIEARN Cc1ccccc1NC(=S)Nc1ccccc1 ZINC000000293671 179243928 /nfs/dbraw/zinc/24/39/28/179243928.db2.gz JMMWMCXMSYXCNN-UHFFFAOYSA-N 0 0 242.347 4.024 50 30 BIEARN CCOc1ccc(/N=C/c2ccccc2C)cc1 ZINC000000298234 342682547 /nfs/dbraw/zinc/68/25/47/342682547.db2.gz CXLIILXNNXKALB-SFQUDFHCSA-N 0 0 239.318 4.144 50 30 BIEARN C=CCC1(Nc2ccc(OC)cc2)CCCCC1 ZINC000000323644 344699478 /nfs/dbraw/zinc/69/94/78/344699478.db2.gz ALLMHEFPBMVDCP-UHFFFAOYSA-N 0 0 245.366 4.386 50 30 BIEARN Cc1ccc(Sc2cccc(C#N)c2C)cc1 ZINC000000332265 398290213 /nfs/dbraw/zinc/29/02/13/398290213.db2.gz PLZXBJNMLYQZNZ-UHFFFAOYSA-N 0 0 239.343 4.326 50 30 BIEARN N#Cc1ccc2c(c1)C=Cc1ccccc1S2 ZINC000000347335 181132416 /nfs/dbraw/zinc/13/24/16/181132416.db2.gz DPTRYAHKVKGLIC-UHFFFAOYSA-N 0 0 235.311 4.193 50 30 BIEARN C/C(=N\c1ccc(C)cc1)c1nc2ccccc2[nH]1 ZINC000000348050 342684368 /nfs/dbraw/zinc/68/43/68/342684368.db2.gz JUWITBRMKVWDIF-SFQUDFHCSA-N 0 0 249.317 4.012 50 30 BIEARN C=C(C)C[C@H](Nc1ccccc1)c1ccco1 ZINC000000355914 355894692 /nfs/dbraw/zinc/89/46/92/355894692.db2.gz MFBSQOXSUKTXAF-AWEZNQCLSA-N 0 0 227.307 4.399 50 30 BIEARN C=C(C)C[C@@H](Nc1ccccc1)c1ccco1 ZINC000000355916 355894404 /nfs/dbraw/zinc/89/44/04/355894404.db2.gz MFBSQOXSUKTXAF-CQSZACIVSA-N 0 0 227.307 4.399 50 30 BIEARN C=CCc1c(C)nc2c(C)cccc2c1Cl ZINC000000366159 384139894 /nfs/dbraw/zinc/13/98/94/384139894.db2.gz ZLSKCQUMMFBSQH-UHFFFAOYSA-N 0 0 231.726 4.234 50 30 BIEARN CC(C)=CC(=O)Sc1cccc2ccccc21 ZINC000000387545 527393782 /nfs/dbraw/zinc/39/37/82/527393782.db2.gz DRTWPULZELASHJ-UHFFFAOYSA-N 0 0 242.343 4.425 50 30 BIEARN C=CCN1c2ccccc2Oc2ccccc21 ZINC000000391035 136221612 /nfs/dbraw/zinc/22/16/12/136221612.db2.gz YUGKDHGQMOZBGH-UHFFFAOYSA-N 0 0 223.275 4.116 50 30 BIEARN COc1ccccc1/C=N/C(C)(C)CC(C)(C)C ZINC000000431461 642774974 /nfs/dbraw/zinc/77/49/74/642774974.db2.gz ATJPZAXLVRKBFV-GZTJUZNOSA-N 0 0 247.382 4.329 50 30 BIEARN O=C(/C=C/Sc1ccccc1)c1ccccc1 ZINC000000436670 181835096 /nfs/dbraw/zinc/83/50/96/181835096.db2.gz YHNYIPDEVMPDFI-VAWYXSNFSA-N 0 0 240.327 4.175 50 30 BIEARN C=C(C)Cn1c2ccccc2nc1-c1ccccc1 ZINC000000452474 355896312 /nfs/dbraw/zinc/89/63/12/355896312.db2.gz JGDKHNHZZKSRBJ-UHFFFAOYSA-N 0 0 248.329 4.279 50 30 BIEARN CC(C)Oc1ccc([C@H](CC#N)C(C)C)cc1 ZINC000000477148 167301243 /nfs/dbraw/zinc/30/12/43/167301243.db2.gz QDRHEPSNUGUOQH-OAHLLOKOSA-N 0 0 231.339 4.127 50 30 BIEARN CC(C)Oc1ccc([C@@H](CC#N)C(C)C)cc1 ZINC000000477149 167300035 /nfs/dbraw/zinc/30/00/35/167300035.db2.gz QDRHEPSNUGUOQH-HNNXBMFYSA-N 0 0 231.339 4.127 50 30 BIEARN N#CCc1cccc2c3ccccc3sc21 ZINC000000480605 342688490 /nfs/dbraw/zinc/68/84/90/342688490.db2.gz HWSYPHVXPPBQGR-UHFFFAOYSA-N 0 0 223.300 4.121 50 30 BIEARN Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000499454 178358972 /nfs/dbraw/zinc/35/89/72/178358972.db2.gz OPUZFNDUUCKCHZ-LICLKQGHSA-N 0 0 234.302 4.227 50 30 BIEARN Oc1cccc(/C=N/c2cccc3ccccc32)c1 ZINC000000515533 183288335 /nfs/dbraw/zinc/28/83/35/183288335.db2.gz NACYNHPVSWFUHO-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN CC(C)c1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000000515536 356359499 /nfs/dbraw/zinc/35/94/99/356359499.db2.gz NRPJLMMBEGUBFO-GZTJUZNOSA-N 0 0 239.318 4.266 50 30 BIEARN Cc1ccc(/N=C/c2cccs2)cc1C ZINC000000516973 178360013 /nfs/dbraw/zinc/36/00/13/178360013.db2.gz RZTUCBZKCOPPFF-NTEUORMPSA-N 0 0 215.321 4.116 50 30 BIEARN C=C(C)[C@@H]1CC[C@](C)(C#N)O[C@H]1c1ccccc1 ZINC000000518587 187298906 /nfs/dbraw/zinc/29/89/06/187298906.db2.gz DVQNXGZOKQJBCC-HRCADAONSA-N 0 0 241.334 4.013 50 30 BIEARN C=C1C[C@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@@H]21 ZINC000000519009 388418197 /nfs/dbraw/zinc/41/81/97/388418197.db2.gz ICFQSSWKBLUBEC-HIFRSBDPSA-N 0 0 248.366 4.021 50 30 BIEARN C=C1C[C@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@H]21 ZINC000000519010 363054829 /nfs/dbraw/zinc/05/48/29/363054829.db2.gz ICFQSSWKBLUBEC-ZFWWWQNUSA-N 0 0 248.366 4.021 50 30 BIEARN C=C1C[C@@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@@H]21 ZINC000000519011 526909367 /nfs/dbraw/zinc/90/93/67/526909367.db2.gz ICFQSSWKBLUBEC-UKRRQHHQSA-N 0 0 248.366 4.021 50 30 BIEARN C=C1C[C@@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@H]21 ZINC000000519012 188332062 /nfs/dbraw/zinc/33/20/62/188332062.db2.gz ICFQSSWKBLUBEC-DZGCQCFKSA-N 0 0 248.366 4.021 50 30 BIEARN COc1cccc(/C=N/c2ccc(Cl)cc2)c1 ZINC000000524402 175241304 /nfs/dbraw/zinc/24/13/04/175241304.db2.gz UZMDMLGMTRMCTJ-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN C=CCn1c2ccccc2nc1C(CC)CC ZINC000000535743 188225042 /nfs/dbraw/zinc/22/50/42/188225042.db2.gz RULRBRJNTKCLLS-UHFFFAOYSA-N 0 0 228.339 4.126 50 30 BIEARN N#Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000000537889 181093719 /nfs/dbraw/zinc/09/37/19/181093719.db2.gz RNXTWKJPURGJKK-UHFFFAOYSA-N 0 0 238.073 4.125 50 30 BIEARN N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000000546063 181094725 /nfs/dbraw/zinc/09/47/25/181094725.db2.gz LLXJJYJKCUDNAV-UHFFFAOYSA-N 0 0 238.073 4.125 50 30 BIEARN CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2)C1 ZINC000000563157 383874627 /nfs/dbraw/zinc/87/46/27/383874627.db2.gz CEQJQTUWWPLELV-UHFFFAOYSA-N 0 0 249.741 4.025 50 30 BIEARN N#Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000000568046 181095299 /nfs/dbraw/zinc/09/52/99/181095299.db2.gz MGSUONKUVHYCSU-UHFFFAOYSA-N 0 0 238.073 4.125 50 30 BIEARN Cc1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000000570714 188273118 /nfs/dbraw/zinc/27/31/18/188273118.db2.gz SVBOXOCGNZRUGS-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN C=CCn1c2ccccc2nc1-c1cccc(C)c1 ZINC000000572727 355897441 /nfs/dbraw/zinc/89/74/41/355897441.db2.gz XROKWPCLPCWMAM-UHFFFAOYSA-N 0 0 248.329 4.198 50 30 BIEARN COc1ccccc1/C=N/c1ccc(Cl)cc1 ZINC000000575931 175315689 /nfs/dbraw/zinc/31/56/89/175315689.db2.gz QINIOCVAXWPSFD-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN Clc1ccccc1/N=C/c1cccs1 ZINC000000585477 347281898 /nfs/dbraw/zinc/28/18/98/347281898.db2.gz JUXUOXJFWDKMCQ-MDWZMJQESA-N 0 0 221.712 4.152 50 30 BIEARN Oc1ccc(/N=C/c2cccc3ccccc23)cc1 ZINC000000587865 183267447 /nfs/dbraw/zinc/26/74/47/183267447.db2.gz CZTLTCCMXCBZDZ-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN C=CCn1c2ccccc2nc1-c1ccc(C)cc1 ZINC000000615633 355898283 /nfs/dbraw/zinc/89/82/83/355898283.db2.gz CKBNTAMQUSYEBC-UHFFFAOYSA-N 0 0 248.329 4.198 50 30 BIEARN Cc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000001016647 178355930 /nfs/dbraw/zinc/35/59/30/178355930.db2.gz PVROLXTXTZFNQT-FOWTUZBSSA-N 0 0 248.325 4.208 50 30 BIEARN C=C1CCC(c2ccccc2)(c2ccccc2)O1 ZINC000001019792 350980550 /nfs/dbraw/zinc/98/05/50/350980550.db2.gz PIRDSKNITKJQIF-UHFFFAOYSA-N 0 0 236.314 4.254 50 30 BIEARN Cc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000001027827 187244752 /nfs/dbraw/zinc/24/47/52/187244752.db2.gz LKMIOABGTREIHR-LFIBNONCSA-N 0 0 209.292 4.054 50 30 BIEARN CC1=C(c2ccccc2)[C@H](c2ccccc2)CC1=O ZINC000001029436 168088378 /nfs/dbraw/zinc/08/83/78/168088378.db2.gz ORNHMPIOJUEENC-INIZCTEOSA-N 0 0 248.325 4.217 50 30 BIEARN CC1(C(=O)/C=C/c2ccccc2)CCCCC1 ZINC000001031212 383885742 /nfs/dbraw/zinc/88/57/42/383885742.db2.gz MDVOBDPUDIVEKT-ZHACJKMWSA-N 0 0 228.335 4.239 50 30 BIEARN Cc1cc(C#N)c2c(C)ccc(C(C)C)cc1-2 ZINC000001043823 350992986 /nfs/dbraw/zinc/99/29/86/350992986.db2.gz GELSVSPVEQYTSW-UHFFFAOYSA-N 0 0 223.319 4.403 50 30 BIEARN Cc1ccccc1/C=C1\CCc2ccccc2C1=O ZINC000001046153 179244259 /nfs/dbraw/zinc/24/42/59/179244259.db2.gz UHHJFSUUJFXUPS-FOWTUZBSSA-N 0 0 248.325 4.208 50 30 BIEARN O=C1c2ccccc2CCC/C1=C\c1ccccc1 ZINC000001046402 342696207 /nfs/dbraw/zinc/69/62/07/342696207.db2.gz HXWPCHWOKIESFJ-DTQAZKPQSA-N 0 0 248.325 4.289 50 30 BIEARN O=C1c2ccccc2CCC/C1=C/c1ccccc1 ZINC000001046403 342696265 /nfs/dbraw/zinc/69/62/65/342696265.db2.gz HXWPCHWOKIESFJ-SSZFMOIBSA-N 0 0 248.325 4.289 50 30 BIEARN Cc1ccccc1/N=C1\CCCc2ccccc21 ZINC000001055282 179244420 /nfs/dbraw/zinc/24/44/20/179244420.db2.gz QGUQRABWOPDIRG-ISLYRVAYSA-N 0 0 235.330 4.452 50 30 BIEARN O=C1C(=C2CCCC2)CCC1=C1CCCC1 ZINC000001075970 342696846 /nfs/dbraw/zinc/69/68/46/342696846.db2.gz JGQLYIJWTIOPQK-UHFFFAOYSA-N 0 0 216.324 4.091 50 30 BIEARN C=CCC1(Nc2ccccc2)CCCCC1 ZINC000001187545 191117709 /nfs/dbraw/zinc/11/77/09/191117709.db2.gz FSGGHWIGDJCKEX-UHFFFAOYSA-N 0 0 215.340 4.378 50 30 BIEARN c1ccc(N=NC2CCCCCCC2)cc1 ZINC000001233216 383891105 /nfs/dbraw/zinc/89/11/05/383891105.db2.gz XIMXNKZJCWOISU-UHFFFAOYSA-N 0 0 216.328 4.199 50 30 BIEARN CCCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000001256532 353110262 /nfs/dbraw/zinc/11/02/62/353110262.db2.gz XFMPTZWVMVMELB-UHFFFAOYSA-N 0 0 221.303 4.178 50 30 BIEARN N#Cc1ccccc1-c1cccc(C(F)(F)F)c1 ZINC000001256615 181144120 /nfs/dbraw/zinc/14/41/20/181144120.db2.gz MTFLHNLORJOMIW-UHFFFAOYSA-N 0 0 247.219 4.244 50 30 BIEARN N#Cc1cccc(-c2cccc(C(F)(F)F)c2)c1 ZINC000001257761 181133645 /nfs/dbraw/zinc/13/36/45/181133645.db2.gz MSTIXQZVGRDESK-UHFFFAOYSA-N 0 0 247.219 4.244 50 30 BIEARN CC(=O)/C=C/c1ccccc1Oc1ccccc1 ZINC000001389772 383896772 /nfs/dbraw/zinc/89/67/72/383896772.db2.gz WXPUNSSHHJZANP-VAWYXSNFSA-N 0 0 238.286 4.081 50 30 BIEARN O=C1C=C(c2ccccc2)C[C@H](c2ccccc2)C1 ZINC000001469179 342701479 /nfs/dbraw/zinc/70/14/79/342701479.db2.gz ZJSVUFYYBBKIIA-KRWDZBQOSA-N 0 0 248.325 4.217 50 30 BIEARN O=C1C=C(c2ccccc2)C[C@@H](c2ccccc2)C1 ZINC000001469180 342701365 /nfs/dbraw/zinc/70/13/65/342701365.db2.gz ZJSVUFYYBBKIIA-QGZVFWFLSA-N 0 0 248.325 4.217 50 30 BIEARN c1ccc2sc(N=NC3CCCCC3)nc2c1 ZINC000001470587 183462974 /nfs/dbraw/zinc/46/29/74/183462974.db2.gz XHQBZWCZBAWYSG-UHFFFAOYSA-N 0 0 245.351 4.028 50 30 BIEARN C=C[C@@](C)(O)CC/C=C(\C)CCC=C(C)C ZINC000001531550 187364697 /nfs/dbraw/zinc/36/46/97/187364697.db2.gz FQTLCLSUCSAZDY-ATGUSINASA-N 0 0 222.372 4.396 50 30 endogenous,in-man BIEARN CCCCCCCOC(=O)Nc1ccccc1 ZINC000001556493 534987807 /nfs/dbraw/zinc/98/78/07/534987807.db2.gz OJXUXLGVKNOXFM-UHFFFAOYSA-N 0 0 235.327 4.206 50 30 BIEARN O=C(/C=C/C=C/c1ccccc1)c1ccccc1 ZINC000001577117 383907672 /nfs/dbraw/zinc/90/76/72/383907672.db2.gz QONKLJMPKWQQFG-HPIZBCMHSA-N 0 0 234.298 4.139 50 30 BIEARN CCCCCCCCOC(=O)c1ccccc1 ZINC000001583985 409535007 /nfs/dbraw/zinc/53/50/07/409535007.db2.gz VECVSKFWRQYTAL-UHFFFAOYSA-N 0 0 234.339 4.204 50 30 BIEARN CCCCCCCCC1O[C@@H](C)C[C@H](C)O1 ZINC000001584064 187301914 /nfs/dbraw/zinc/30/19/14/187301914.db2.gz ZXUGODBUCOFIFE-STQMWFEESA-N 0 0 228.376 4.277 50 30 BIEARN CCCCCCCCC1O[C@H](C)C[C@@H](C)O1 ZINC000001584065 187301927 /nfs/dbraw/zinc/30/19/27/187301927.db2.gz ZXUGODBUCOFIFE-CHWSQXEVSA-N 0 0 228.376 4.277 50 30 BIEARN O=C1C=C2C[C@H](C1)CCCCCCCCC2 ZINC000001584173 356364298 /nfs/dbraw/zinc/36/42/98/356364298.db2.gz XCKBJVCJBDJVRN-CQSZACIVSA-N 0 0 220.356 4.416 50 30 BIEARN O=C1C=C2C[C@H](C1)CCCCCCCC2 ZINC000001584174 356364498 /nfs/dbraw/zinc/36/44/98/356364498.db2.gz VTZGFSLZXJCXRQ-CYBMUJFWSA-N 0 0 206.329 4.026 50 30 BIEARN CCCCCCCC(=O)c1ccccc1 ZINC000001589695 133443001 /nfs/dbraw/zinc/44/30/01/133443001.db2.gz UDEVCZRUNOLVLU-UHFFFAOYSA-N 0 0 204.313 4.230 50 30 BIEARN CCCCCCCCCCCC1=NCCO1 ZINC000001598600 534984382 /nfs/dbraw/zinc/98/43/82/534984382.db2.gz OCSXKMIYKAIBCF-UHFFFAOYSA-N 0 0 225.376 4.336 50 30 BIEARN CCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000001605935 168572648 /nfs/dbraw/zinc/57/26/48/168572648.db2.gz TTZNNJWAZPMWGF-UHFFFAOYSA-N 0 0 235.330 4.296 50 30 BIEARN CCCCCCCC(=O)OCc1ccccc1 ZINC000001608575 342705816 /nfs/dbraw/zinc/70/58/16/342705816.db2.gz MWQWCHLIPMDVLS-UHFFFAOYSA-N 0 0 234.339 4.090 50 30 BIEARN CCCCCCCC(=O)OCCCCC ZINC000001608718 574411303 /nfs/dbraw/zinc/41/13/03/574411303.db2.gz GJWGZSBNFSBUPX-UHFFFAOYSA-N 0 0 214.349 4.080 50 30 endogenous,in-man BIEARN CCCCCCCC(=O)OCCc1ccccc1 ZINC000001608733 358138204 /nfs/dbraw/zinc/13/82/04/358138204.db2.gz ASETYIALRXDVDF-UHFFFAOYSA-N 0 0 248.366 4.133 50 30 endogenous,in-man BIEARN CCCCCCCC(=O)Oc1ccc(C)cc1 ZINC000001614643 342705921 /nfs/dbraw/zinc/70/59/21/342705921.db2.gz ALRYNTSLFYRKGF-UHFFFAOYSA-N 0 0 234.339 4.261 50 30 endogenous,in-man BIEARN O=C1C=Cc2c(-c3ccccc3)oc3cccc1c32 ZINC000001620029 219807744 /nfs/dbraw/zinc/80/77/44/219807744.db2.gz OIBPBAHSVWNURP-UHFFFAOYSA-N 0 0 246.265 4.309 50 30 BIEARN CCCCCCCCCCC(=O)OCC ZINC000001627276 574411296 /nfs/dbraw/zinc/41/12/96/574411296.db2.gz IAFQYUQIAOWKSB-UHFFFAOYSA-N 0 0 214.349 4.080 50 30 endogenous,in-man BIEARN CCCCCCCCCCCCC(=O)OC ZINC000001635630 342706530 /nfs/dbraw/zinc/70/65/30/342706530.db2.gz JNDDPBOKWCBQSM-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 biogenic,in-vitro BIEARN CCCCCCCC(=O)Nc1ccc(C)cc1 ZINC000001640122 350576266 /nfs/dbraw/zinc/57/62/66/350576266.db2.gz ICXCDRKZZJDRRR-UHFFFAOYSA-N 0 0 233.355 4.294 50 30 BIEARN CCCCCCCCCCCC(=O)OCC ZINC000001648325 574411345 /nfs/dbraw/zinc/41/13/45/574411345.db2.gz MMXKVMNBHPAILY-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 endogenous,in-man BIEARN CCCCCCCCC(=O)Nc1ccc(O)cc1 ZINC000001655644 519973294 /nfs/dbraw/zinc/97/32/94/519973294.db2.gz VQLURHRLTDWRLX-UHFFFAOYSA-N 0 0 249.354 4.081 50 30 BIEARN Cc1ccc(C(=O)/C=C/C=C/c2ccccc2)cc1 ZINC000001655691 178369414 /nfs/dbraw/zinc/36/94/14/178369414.db2.gz RZQJWYNOZJISEX-NXZHAISVSA-N 0 0 248.325 4.447 50 30 BIEARN C[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000001664069 176021332 /nfs/dbraw/zinc/02/13/32/176021332.db2.gz DRIXCPODDGFEDD-XJKSGUPXSA-N 0 0 221.303 4.097 50 30 BIEARN C[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000001664070 177040538 /nfs/dbraw/zinc/04/05/38/177040538.db2.gz DRIXCPODDGFEDD-CZUORRHYSA-N 0 0 221.303 4.097 50 30 BIEARN C=C[C@@](C)(CCC=C(C)C)OC(=O)CCC ZINC000001677812 574411380 /nfs/dbraw/zinc/41/13/80/574411380.db2.gz FHLGUOHLUFIAAA-AWEZNQCLSA-N 0 0 224.344 4.021 50 30 endogenous,in-man BIEARN C=C[C@](C)(CCC=C(C)C)OC(=O)CC(C)C ZINC000001677819 574411416 /nfs/dbraw/zinc/41/14/16/574411416.db2.gz WCDGWAIZRYMVOW-OAHLLOKOSA-N 0 0 238.371 4.267 50 30 endogenous,in-man BIEARN CCCCCCCCCCNC(=O)OC(C)C ZINC000001678728 350631177 /nfs/dbraw/zinc/63/11/77/350631177.db2.gz XQTZTBJGZIQWFC-UHFFFAOYSA-N 0 0 243.391 4.262 50 30 BIEARN CCCCCCCCCCCC(=O)OC ZINC000001680661 574411423 /nfs/dbraw/zinc/41/14/23/574411423.db2.gz UQDUPQYQJKYHQI-UHFFFAOYSA-N 0 0 214.349 4.080 50 30 endogenous,in-man BIEARN CCCCCCCCCCCCCO ZINC000001680803 534983218 /nfs/dbraw/zinc/98/32/18/534983218.db2.gz XFRVVPUIAFSTFO-UHFFFAOYSA-N 0 0 200.366 4.290 50 30 endogenous,in-man BIEARN CC[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000001685686 356365639 /nfs/dbraw/zinc/36/56/39/356365639.db2.gz KOAYHNNDGAXATM-IRXDYDNUSA-N 0 0 235.330 4.488 50 30 BIEARN CC[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000001685687 171600023 /nfs/dbraw/zinc/60/00/23/171600023.db2.gz KOAYHNNDGAXATM-SJORKVTESA-N 0 0 235.330 4.488 50 30 BIEARN CC[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000001685688 170955373 /nfs/dbraw/zinc/95/53/73/170955373.db2.gz KOAYHNNDGAXATM-DLBZAZTESA-N 0 0 235.330 4.488 50 30 BIEARN CC[C@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000001685689 171599409 /nfs/dbraw/zinc/59/94/09/171599409.db2.gz KOAYHNNDGAXATM-IAGOWNOFSA-N 0 0 235.330 4.488 50 30 BIEARN CC(C)O[C@@H](CCC#N)c1ccc(Cl)cc1 ZINC000001690202 167281114 /nfs/dbraw/zinc/28/11/14/167281114.db2.gz YBAIQXPHJJTGMX-ZDUSSCGKSA-N 0 0 237.730 4.110 50 30 BIEARN CCCC[C@H](/C=C1\CCCCC1=O)CC ZINC000001690326 350929883 /nfs/dbraw/zinc/92/98/83/350929883.db2.gz KBSFOAUXMZPTDU-RVROTUBLSA-N 0 0 208.345 4.272 50 30 BIEARN CCCC[C@@H](/C=C1\CCCCC1=O)CC ZINC000001690328 350930174 /nfs/dbraw/zinc/93/01/74/350930174.db2.gz KBSFOAUXMZPTDU-OWRWYXLESA-N 0 0 208.345 4.272 50 30 BIEARN C=CCCCCCCCCC(=O)OCC=C ZINC000001691281 188226554 /nfs/dbraw/zinc/22/65/54/188226554.db2.gz VJOZUTGJXVDWDJ-UHFFFAOYSA-N 0 0 224.344 4.022 50 30 endogenous,in-man BIEARN CCCCCCCCCCCCCC(N)=O ZINC000001693895 358138256 /nfs/dbraw/zinc/13/82/56/358138256.db2.gz QEALYLRSRQDCRA-UHFFFAOYSA-N 0 0 227.392 4.173 50 30 in-vitro BIEARN CCCCCCCCCCCCOC(C)=O ZINC000001694423 574411443 /nfs/dbraw/zinc/41/14/43/574411443.db2.gz VZWGRQBCURJOMT-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 endogenous,in-man BIEARN CCCCCCCc1ccc(C(C)=O)cc1 ZINC000001697733 342709933 /nfs/dbraw/zinc/70/99/33/342709933.db2.gz UQBRZOXCKKBKDU-UHFFFAOYSA-N 0 0 218.340 4.402 50 30 BIEARN CCCCCCCCCCC[C@@H](C)O ZINC000001700021 168650285 /nfs/dbraw/zinc/65/02/85/168650285.db2.gz HKOLRKVMHVYNGG-CYBMUJFWSA-N 0 0 200.366 4.288 50 30 BIEARN C=C(C)[C@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1 ZINC000001708726 187642454 /nfs/dbraw/zinc/64/24/54/187642454.db2.gz KUFXJZXMWHNCEH-WFASDCNBSA-N 0 0 218.340 4.048 50 30 endogenous,in-man BIEARN C=C(C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1 ZINC000001708728 188274313 /nfs/dbraw/zinc/27/43/13/188274313.db2.gz KUFXJZXMWHNCEH-DOMZBBRYSA-N 0 0 218.340 4.048 50 30 endogenous,in-man BIEARN N#C[C@H](Cc1ccccc1)c1ccc(Cl)cc1 ZINC000001712852 181063904 /nfs/dbraw/zinc/06/39/04/181063904.db2.gz NVMUWWIKRDQQQC-AWEZNQCLSA-N 0 0 241.721 4.190 50 30 BIEARN CCCCCCCCCCCCNC(C)=O ZINC000001726071 342711333 /nfs/dbraw/zinc/71/13/33/342711333.db2.gz MDYPFOFSXHBHFE-UHFFFAOYSA-N 0 0 227.392 4.043 50 30 BIEARN O=C1C=C(c2ccccc2)C/C1=C\c1ccccc1 ZINC000001757052 358433972 /nfs/dbraw/zinc/43/39/72/358433972.db2.gz JPBJDGIGZLDEBO-GZTJUZNOSA-N 0 0 246.309 4.126 50 30 BIEARN CCCCCCCC(=O)Nc1ccccc1F ZINC000001761722 342712332 /nfs/dbraw/zinc/71/23/32/342712332.db2.gz WBGGEMQPXTZCRD-UHFFFAOYSA-N 0 0 237.318 4.125 50 30 BIEARN CCCCCCCCNc1ccccc1 ZINC000001761862 342712202 /nfs/dbraw/zinc/71/22/02/342712202.db2.gz GCULWAWIZUGXTO-UHFFFAOYSA-N 0 0 205.345 4.459 50 30 BIEARN N#CCc1c2ccccc2cc2ccccc21 ZINC000001763650 181047296 /nfs/dbraw/zinc/04/72/96/181047296.db2.gz MUTCNFLGBMSLTA-UHFFFAOYSA-N 0 0 217.271 4.059 50 30 BIEARN CCCCCCCC(=O)[C@H]1CCOC(C)(C)C1 ZINC000001774986 534981744 /nfs/dbraw/zinc/98/17/44/534981744.db2.gz MGFXQQFJSMMZKA-ZDUSSCGKSA-N 0 0 240.387 4.121 50 30 BIEARN CCCCCCCC(=O)[C@@H]1CCOC(C)(C)C1 ZINC000001774988 534982003 /nfs/dbraw/zinc/98/20/03/534982003.db2.gz MGFXQQFJSMMZKA-CYBMUJFWSA-N 0 0 240.387 4.121 50 30 BIEARN CCCCCCCNc1cccc(C)c1 ZINC000001786573 168655915 /nfs/dbraw/zinc/65/59/15/168655915.db2.gz XYXPHQBMPFJDSI-UHFFFAOYSA-N 0 0 205.345 4.377 50 30 BIEARN C#C[C@@](C)(O)CCC[C@H](C)CCCC(C)C ZINC000001813958 166213733 /nfs/dbraw/zinc/21/37/33/166213733.db2.gz OWRXWSVBJIIORE-HUUCEWRRSA-N 0 0 224.388 4.003 50 30 BIEARN C#C[C@@](C)(O)CCC[C@@H](C)CCCC(C)C ZINC000001813959 166213446 /nfs/dbraw/zinc/21/34/46/166213446.db2.gz OWRXWSVBJIIORE-LSDHHAIUSA-N 0 0 224.388 4.003 50 30 BIEARN C#C[C@](C)(O)CCC[C@H](C)CCCC(C)C ZINC000001813960 355914711 /nfs/dbraw/zinc/91/47/11/355914711.db2.gz OWRXWSVBJIIORE-CABCVRRESA-N 0 0 224.388 4.003 50 30 BIEARN C#C[C@](C)(O)CCC[C@@H](C)CCCC(C)C ZINC000001813961 355914932 /nfs/dbraw/zinc/91/49/32/355914932.db2.gz OWRXWSVBJIIORE-GJZGRUSLSA-N 0 0 224.388 4.003 50 30 BIEARN CCCCCCCNc1ccc(C)cc1 ZINC000001839629 358959393 /nfs/dbraw/zinc/95/93/93/358959393.db2.gz OEHDYSRKCLIIBW-UHFFFAOYSA-N 0 0 205.345 4.377 50 30 BIEARN CCCCCCCOC(=O)CCCCCC ZINC000001845930 168655735 /nfs/dbraw/zinc/65/57/35/168655735.db2.gz QOIIBPAJVWFEPE-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 endogenous,in-man BIEARN CCCCCCCCCCOC(=O)CC ZINC000001848561 574411512 /nfs/dbraw/zinc/41/15/12/574411512.db2.gz HUOYUOXEIKDMFT-UHFFFAOYSA-N 0 0 214.349 4.080 50 30 endogenous,in-man BIEARN CCCCCCCCCCOC(=O)CCC ZINC000001848574 342713081 /nfs/dbraw/zinc/71/30/81/342713081.db2.gz PUCQHFICPFUPKW-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 endogenous,in-man BIEARN C=C[C@](C)(CCC=C(C)C)OC(=O)CCC ZINC000001850094 574411540 /nfs/dbraw/zinc/41/15/40/574411540.db2.gz FHLGUOHLUFIAAA-CQSZACIVSA-N 0 0 224.344 4.021 50 30 endogenous,in-man BIEARN CCCCCCCCCCCCOC(N)=O ZINC000001865453 383939552 /nfs/dbraw/zinc/93/95/52/383939552.db2.gz CNRDTAOOANTPCG-UHFFFAOYSA-N 0 0 229.364 4.003 50 30 BIEARN CCCCCCCCOc1ccccc1 ZINC000001995140 342714244 /nfs/dbraw/zinc/71/42/44/342714244.db2.gz ZPIRTVJRHUMMOI-UHFFFAOYSA-N 0 0 206.329 4.426 50 30 BIEARN C=C(C)C(=O)OCCCCCCCC(C)C ZINC000002011301 188408805 /nfs/dbraw/zinc/40/88/05/188408805.db2.gz COCLLEMEIJQBAG-UHFFFAOYSA-N 0 0 226.360 4.102 50 30 BIEARN CCCCCCCCOc1ccc(C#N)cc1 ZINC000002023165 342714709 /nfs/dbraw/zinc/71/47/09/342714709.db2.gz GFNSBTARZPEIPN-UHFFFAOYSA-N 0 0 231.339 4.298 50 30 BIEARN N#Cc1ccc(/C=C/C=C/c2ccccc2)cc1 ZINC000002023340 359801454 /nfs/dbraw/zinc/80/14/54/359801454.db2.gz QFXDQBJWKDMWQE-KBXRYBNXSA-N 0 0 231.298 4.285 50 30 BIEARN N#CCCC(c1ccccc1)c1ccccc1 ZINC000002023390 383944449 /nfs/dbraw/zinc/94/44/49/383944449.db2.gz JYHNHWMZIXPAEL-UHFFFAOYSA-N 0 0 221.303 4.122 50 30 BIEARN CCCCCCCc1nc2ccccc2o1 ZINC000002029838 346492712 /nfs/dbraw/zinc/49/27/12/346492712.db2.gz PXUGHSBJSXMHAB-UHFFFAOYSA-N 0 0 217.312 4.341 50 30 BIEARN CCCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000002030434 169316064 /nfs/dbraw/zinc/31/60/64/169316064.db2.gz RZCQJZFWJZHMPK-UHFFFAOYSA-N 0 0 237.302 4.014 50 30 BIEARN CCCCCCCCCC(=O)OCCCC ZINC000002034460 342714865 /nfs/dbraw/zinc/71/48/65/342714865.db2.gz ZRNCNTSXSYXHOW-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 BIEARN CCCCCCCCCC(=O)OC(C)C ZINC000002038705 342715102 /nfs/dbraw/zinc/71/51/02/342715102.db2.gz PKPPDYGHKDIKBH-UHFFFAOYSA-N 0 0 214.349 4.079 50 30 BIEARN CCCCCCCCc1ccc(O)cc1 ZINC000002039235 342715163 /nfs/dbraw/zinc/71/51/63/342715163.db2.gz NTDQQZYCCIDJRK-UHFFFAOYSA-N 0 0 206.329 4.295 50 30 in-vitro BIEARN CCCCCCCCCCC[C@H](C)O ZINC000002039357 358148829 /nfs/dbraw/zinc/14/88/29/358148829.db2.gz HKOLRKVMHVYNGG-ZDUSSCGKSA-N 0 0 200.366 4.288 50 30 BIEARN CCCCCCCCCCCC[N+](C)(C)[O-] ZINC000002039372 383945664 /nfs/dbraw/zinc/94/56/64/383945664.db2.gz SYELZBGXAIXKHU-UHFFFAOYSA-N 0 0 229.408 4.482 50 30 in-vivo BIEARN CCCCCCCC(=O)OCCCCCC ZINC000002039906 574411783 /nfs/dbraw/zinc/41/17/83/574411783.db2.gz PBGWNXWNCSSXCO-UHFFFAOYSA-N 0 0 228.376 4.470 50 30 endogenous,in-man BIEARN C=C[C@](C)(O)CC/C=C(\C)CCC=C(C)C ZINC000002040970 355915732 /nfs/dbraw/zinc/91/57/32/355915732.db2.gz FQTLCLSUCSAZDY-GOFCXVBSSA-N 0 0 222.372 4.396 50 30 endogenous,in-man BIEARN C=CCCC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000002041241 342715110 /nfs/dbraw/zinc/71/51/10/342715110.db2.gz FXCYGAGBPZQRJE-NKSUMMKUSA-N 0 0 232.367 4.460 50 30 endogenous,in-man BIEARN C=CCCC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000002041243 383946900 /nfs/dbraw/zinc/94/69/00/383946900.db2.gz FXCYGAGBPZQRJE-AUECHBEKSA-N 0 0 232.367 4.460 50 30 endogenous,in-man BIEARN CC(C)O[C@H](CCC#N)c1ccc(Cl)cc1 ZINC000002044163 167283131 /nfs/dbraw/zinc/28/31/31/167283131.db2.gz YBAIQXPHJJTGMX-CYBMUJFWSA-N 0 0 237.730 4.110 50 30 BIEARN C=C[C@@](C)(CCC=C(C)C)OC(=O)CC(C)C ZINC000002045104 574411794 /nfs/dbraw/zinc/41/17/94/574411794.db2.gz WCDGWAIZRYMVOW-HNNXBMFYSA-N 0 0 238.371 4.267 50 30 endogenous,in-man BIEARN CC(C)=CCCC1=CC[C@](C)(C=O)CC1 ZINC000002046154 342715337 /nfs/dbraw/zinc/71/53/37/342715337.db2.gz VUIWFNRBSGUSIN-AWEZNQCLSA-N 0 0 206.329 4.048 50 30 BIEARN CCCCCOc1ccc(C#N)c2ccccc12 ZINC000002049164 360457009 /nfs/dbraw/zinc/45/70/09/360457009.db2.gz QLIJBZGQLIFSLA-UHFFFAOYSA-N 0 0 239.318 4.280 50 30 BIEARN CCCCCCCCNC(=O)c1cccc(C)c1 ZINC000002057627 383949775 /nfs/dbraw/zinc/94/97/75/383949775.db2.gz PDNXPELOTIFSKU-UHFFFAOYSA-N 0 0 247.382 4.085 50 30 BIEARN CCCCCCCCNC(=O)c1ccccc1C ZINC000002057653 383949156 /nfs/dbraw/zinc/94/91/56/383949156.db2.gz OWDDBMRGRZWRBQ-UHFFFAOYSA-N 0 0 247.382 4.085 50 30 BIEARN CCCCCCCCNC(=O)C1CCCCC1 ZINC000002057711 383950038 /nfs/dbraw/zinc/95/00/38/383950038.db2.gz NIWNFEABZJZVCA-UHFFFAOYSA-N 0 0 239.403 4.043 50 30 BIEARN CCCCCCCCNC(=O)c1ccc(C)cc1 ZINC000002061875 133443892 /nfs/dbraw/zinc/44/38/92/133443892.db2.gz YLOQYJXWAPFPMJ-UHFFFAOYSA-N 0 0 247.382 4.085 50 30 BIEARN Cc1cc(C)cc(/C=C/C#Cc2ccccc2)c1 ZINC000002077496 229446058 /nfs/dbraw/zinc/44/60/58/229446058.db2.gz LLZOSFPSGHIBSH-YRNVUSSQSA-N 0 0 232.326 4.368 50 30 BIEARN C#C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2ccccc2)O1 ZINC000002083351 355915356 /nfs/dbraw/zinc/91/53/56/355915356.db2.gz KMULJELYGAFWKQ-BRWVUGGUSA-N 0 0 240.346 4.122 50 30 BIEARN CC(C)=CCCC(C)=C=CC(C)(C)/C=N/O ZINC000002097438 187242404 /nfs/dbraw/zinc/24/24/04/187242404.db2.gz JTOJDVLRZXEYJH-RVDMUPIBSA-N 0 0 221.344 4.320 50 30 BIEARN CC(C)=CCC/C(C)=C/CC(C)(C)C=O ZINC000002101762 188157071 /nfs/dbraw/zinc/15/70/71/188157071.db2.gz WNMULXZVYDQAHP-UKTHLTGXSA-N 0 0 208.345 4.294 50 30 BIEARN CC(C)CC[C@@]1(CC#N)CCO[C@H](C(C)C)C1 ZINC000002108673 166900381 /nfs/dbraw/zinc/90/03/81/166900381.db2.gz YFXQPIJQPBZPRS-LSDHHAIUSA-N 0 0 237.387 4.158 50 30 BIEARN CC(C)CC[C@]1(CC#N)CCO[C@H](C(C)C)C1 ZINC000002108674 363161851 /nfs/dbraw/zinc/16/18/51/363161851.db2.gz YFXQPIJQPBZPRS-GJZGRUSLSA-N 0 0 237.387 4.158 50 30 BIEARN Cc1cc(C)c(/N=C/c2ccc(O)cc2)c(C)c1 ZINC000002143575 387241094 /nfs/dbraw/zinc/24/10/94/387241094.db2.gz YFOLNSQVZOQIJF-LICLKQGHSA-N 0 0 239.318 4.068 50 30 BIEARN Cc1ccc(/N=C/c2ccc(O)cc2)cc1Cl ZINC000002143585 178359757 /nfs/dbraw/zinc/35/97/57/178359757.db2.gz UCVJHGPJQGZLBV-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1ccc(Cl)cc1/N=C/c1ccc(O)cc1 ZINC000002143588 356365246 /nfs/dbraw/zinc/36/52/46/356365246.db2.gz LLQPWOZXWUZECU-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1cc(Cl)ccc1/N=C/c1ccc(O)cc1 ZINC000002143608 178065170 /nfs/dbraw/zinc/06/51/70/178065170.db2.gz HQOUYSGZVLCBEM-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN CCCCCCCCOc1ccc(C=O)cc1 ZINC000002146626 342716234 /nfs/dbraw/zinc/71/62/34/342716234.db2.gz KVOWZHASDIKNFK-UHFFFAOYSA-N 0 0 234.339 4.238 50 30 BIEARN COc1cccc(/C=N/c2ccccc2Cl)c1 ZINC000002161708 175241471 /nfs/dbraw/zinc/24/14/71/175241471.db2.gz UTEOQZMRAODUNV-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN COc1cccc(/N=C/c2ccccc2Cl)c1 ZINC000002161762 175241407 /nfs/dbraw/zinc/24/14/07/175241407.db2.gz FYNWQQMLKJGHRM-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN Cc1cccc(/N=C/c2ccccc2Cl)c1 ZINC000002161766 188226474 /nfs/dbraw/zinc/22/64/74/188226474.db2.gz NDRZLMUXPCFNMU-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN Cc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000002161793 178360081 /nfs/dbraw/zinc/36/00/81/178360081.db2.gz ZONQPLLDRVYZHD-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN Clc1cccc(/N=C/c2ccccc2)c1 ZINC000002161856 356365171 /nfs/dbraw/zinc/36/51/71/356365171.db2.gz ZEXWWDRAHMCQOE-XNTDXEJSSA-N 0 0 215.683 4.091 50 30 BIEARN COc1ccccc1/C=N/c1cccc(Cl)c1 ZINC000002161863 175315737 /nfs/dbraw/zinc/31/57/37/175315737.db2.gz SAYNVVHUXRBXBP-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN COc1cccc(/C=N/c2cccc(Cl)c2)c1 ZINC000002161869 175241266 /nfs/dbraw/zinc/24/12/66/175241266.db2.gz BGDDZVCTWYUNOS-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN COc1ccccc1/N=C/c1cccc(Cl)c1 ZINC000002161919 175315174 /nfs/dbraw/zinc/31/51/74/175315174.db2.gz CFAWVOWSNYBDSH-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN Cc1cccc(/N=C/c2cccc(Cl)c2)c1 ZINC000002161922 188226387 /nfs/dbraw/zinc/22/63/87/188226387.db2.gz WNTNEHPGKUQJIV-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN COc1ccccc1/N=C/c1ccc(Cl)cc1 ZINC000002162033 175315946 /nfs/dbraw/zinc/31/59/46/175315946.db2.gz ONBLXTICRAXPDX-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN Cc1ccccc1/N=C/c1ccc(Cl)cc1 ZINC000002162036 179244232 /nfs/dbraw/zinc/24/42/32/179244232.db2.gz PNCLGTWPAKYJHE-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN Cc1cccc(/N=C/c2ccc(Cl)cc2)c1 ZINC000002162059 387240017 /nfs/dbraw/zinc/24/00/17/387240017.db2.gz INDRVKPWDCDORT-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN O=C(/C=C/C=C/c1ccccc1)c1cccs1 ZINC000002164326 181834881 /nfs/dbraw/zinc/83/48/81/181834881.db2.gz WDGJTVOZMOYTKN-LUZURFALSA-N 0 0 240.327 4.200 50 30 BIEARN CCCCCCCCOc1ccc(N)cc1 ZINC000002165124 342716556 /nfs/dbraw/zinc/71/65/56/342716556.db2.gz ACYGZCHBIGKPGR-UHFFFAOYSA-N 0 0 221.344 4.008 50 30 BIEARN COc1ccccc1/N=C/C=C/c1ccccc1 ZINC000002165242 175315766 /nfs/dbraw/zinc/31/57/66/175315766.db2.gz PBHQVJSQEYRUTP-UVZCHINQSA-N 0 0 237.302 4.111 50 30 BIEARN COc1cccc(/C=N/c2cccc(C)c2C)c1 ZINC000002165679 175241660 /nfs/dbraw/zinc/24/16/60/175241660.db2.gz HAJUACACVQGZCA-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN COc1cccc(/C=N/c2ccc(C)cc2C)c1 ZINC000002165682 175241579 /nfs/dbraw/zinc/24/15/79/175241579.db2.gz UZHAEGRUBBEYPW-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN COc1cccc(/C=N/c2cc(C)ccc2C)c1 ZINC000002165685 175241580 /nfs/dbraw/zinc/24/15/80/175241580.db2.gz UQBVQOXZNGXIBG-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN COc1ccc(/C=N/c2cc(C)cc(C)c2)cc1 ZINC000002165713 175048959 /nfs/dbraw/zinc/04/89/59/175048959.db2.gz FRXQWPSBUNRGSH-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN Cc1ccc(/C=N/c2cc(C)ccc2C)cc1 ZINC000002165820 387239916 /nfs/dbraw/zinc/23/99/16/387239916.db2.gz SZSDFSVASVSNIQ-GZTJUZNOSA-N 0 0 223.319 4.362 50 30 BIEARN Cc1ccc(/C=C/C(=O)/C=C/c2ccccc2)cc1 ZINC000002167461 356365458 /nfs/dbraw/zinc/36/54/58/356365458.db2.gz DBDJWKCEIXOUDX-PHEQNACWSA-N 0 0 248.325 4.291 50 30 BIEARN CCc1ccc(/N=C/c2ccc(OC)cc2)cc1 ZINC000002168298 351995557 /nfs/dbraw/zinc/99/55/57/351995557.db2.gz YXRHVFQIDOTKKJ-SFQUDFHCSA-N 0 0 239.318 4.008 50 30 BIEARN CCCCCCCCCOc1ccc(N)cc1 ZINC000002168730 133444146 /nfs/dbraw/zinc/44/41/46/133444146.db2.gz JQLBBFVOAHUASD-UHFFFAOYSA-N 0 0 235.371 4.398 50 30 BIEARN CCCCCCCCOc1ccc(O)cc1 ZINC000002168909 383953614 /nfs/dbraw/zinc/95/36/14/383953614.db2.gz HFRUPPHPJRZOCM-UHFFFAOYSA-N 0 0 222.328 4.132 50 30 BIEARN CCCCCCCC#Cc1ccccc1 ZINC000002169081 342716539 /nfs/dbraw/zinc/71/65/39/342716539.db2.gz ZRQWNFWWPPYNFA-UHFFFAOYSA-N 0 0 200.325 4.399 50 30 BIEARN C=CCCCCCCCCCCOC(C)=O ZINC000002169541 187391672 /nfs/dbraw/zinc/39/16/72/187391672.db2.gz ANBOMSJGDBBKMR-UHFFFAOYSA-N 0 0 226.360 4.246 50 30 BIEARN CCCCCCCCOc1cccc(N)c1 ZINC000002170664 383953456 /nfs/dbraw/zinc/95/34/56/383953456.db2.gz GKKMQSPQVMSBOP-UHFFFAOYSA-N 0 0 221.344 4.008 50 30 BIEARN Cc1ccc(C)c(/N=C/c2ccccc2)c1 ZINC000002170732 387240939 /nfs/dbraw/zinc/24/09/39/387240939.db2.gz OYAVACNRKWWWOQ-LFIBNONCSA-N 0 0 209.292 4.054 50 30 BIEARN Cc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 ZINC000002170753 188226458 /nfs/dbraw/zinc/22/64/58/188226458.db2.gz ZMQVUEBGUCVEDD-GZTJUZNOSA-N 0 0 223.319 4.362 50 30 BIEARN Cc1cccc(Cl)c1/N=C/c1ccccc1 ZINC000002170867 179108133 /nfs/dbraw/zinc/10/81/33/179108133.db2.gz ZOPYKXVATFHNMS-MHWRWJLKSA-N 0 0 229.710 4.399 50 30 BIEARN Clc1ccc(Cl)c(/N=C/c2ccco2)c1 ZINC000002171108 356365167 /nfs/dbraw/zinc/36/51/67/356365167.db2.gz QOBSSEXNFKGONZ-VGOFMYFVSA-N 0 0 240.089 4.337 50 30 BIEARN Cc1cccc(/N=C/C=C/c2ccccc2)c1 ZINC000002171150 187317603 /nfs/dbraw/zinc/31/76/03/187317603.db2.gz SKDRYCBGCDIECH-MKILNOHCSA-N 0 0 221.303 4.411 50 30 BIEARN Cc1ccc(/C=N/c2ccccc2C)cc1 ZINC000002171202 187364755 /nfs/dbraw/zinc/36/47/55/187364755.db2.gz OCBXIPITTZSYPB-LFIBNONCSA-N 0 0 209.292 4.054 50 30 BIEARN COc1cccc(/N=C/C=C/c2ccccc2)c1 ZINC000002171223 175241491 /nfs/dbraw/zinc/24/14/91/175241491.db2.gz WNMRQXGKWBBOHN-YIERNNEGSA-N 0 0 237.302 4.111 50 30 BIEARN Clc1cccc(/N=C/c2ccco2)c1Cl ZINC000002171388 356365257 /nfs/dbraw/zinc/36/52/57/356365257.db2.gz NHPAJMJTNVTTRN-VGOFMYFVSA-N 0 0 240.089 4.337 50 30 BIEARN COc1ccccc1/C=N/c1cc(C)cc(C)c1 ZINC000002171449 175315956 /nfs/dbraw/zinc/31/59/56/175315956.db2.gz PJNQOXFRSOFZAM-GZTJUZNOSA-N 0 0 239.318 4.063 50 30 BIEARN C(#CSc1ccccc1)Sc1ccccc1 ZINC000002173068 166225544 /nfs/dbraw/zinc/22/55/44/166225544.db2.gz VRAMRYCNKMPTLJ-UHFFFAOYSA-N 0 0 242.368 4.489 50 30 BIEARN C=CC[C@H](Nc1ccccc1)c1ccccc1 ZINC000002173550 187876042 /nfs/dbraw/zinc/87/60/42/187876042.db2.gz ANACTCJTOPAQMB-INIZCTEOSA-N 0 0 223.319 4.416 50 30 BIEARN C=CC[C@@H](Nc1ccccc1)c1ccccc1 ZINC000002173551 388835537 /nfs/dbraw/zinc/83/55/37/388835537.db2.gz ANACTCJTOPAQMB-MRXNPFEDSA-N 0 0 223.319 4.416 50 30 BIEARN Cc1ccccc1/N=C/C=N/c1ccccc1C ZINC000002182710 179244977 /nfs/dbraw/zinc/24/49/77/179244977.db2.gz DNQDRIBUHNACIY-JYFOCSDGSA-N 0 0 236.318 4.408 50 30 BIEARN CCCCCCCc1ccc(NC(C)=O)cc1 ZINC000002187255 363870636 /nfs/dbraw/zinc/87/06/36/363870636.db2.gz VXBRBSBURKACCJ-UHFFFAOYSA-N 0 0 233.355 4.158 50 30 BIEARN CCCCCCCCn1cnc2ccccc21 ZINC000002266763 528132958 /nfs/dbraw/zinc/13/29/58/528132958.db2.gz JSSQYTBESFITPK-UHFFFAOYSA-N 0 0 230.355 4.397 50 30 BIEARN O=C1C(=C2CCCC2)CC/C1=C\c1ccccc1 ZINC000002271386 368197431 /nfs/dbraw/zinc/19/74/31/368197431.db2.gz BPEWVCTUUOTLAC-NTCAYCPXSA-N 0 0 238.330 4.304 50 30 BIEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CC2 ZINC000002272429 368287865 /nfs/dbraw/zinc/28/78/65/368287865.db2.gz JWULRVFCBKPMGC-UHFFFAOYSA-N 0 0 232.367 4.294 50 30 BIEARN CCCCCCCCOc1ccc(/C=N/O)cc1 ZINC000002274700 368302934 /nfs/dbraw/zinc/30/29/34/368302934.db2.gz PUFQYBJCWNHCIH-DTQAZKPQSA-N 0 0 249.354 4.234 50 30 BIEARN C=C1C[C@H](C)O[C@H]([C@@H]2CC=C(C)C[C@@H]2C)C1 ZINC000002332500 398284924 /nfs/dbraw/zinc/28/49/24/398284924.db2.gz UKORLSVQLXXHOC-XQLPTFJDSA-N 0 0 220.356 4.103 50 30 BIEARN N#CCCCCCCC(=O)c1cccc(Cl)c1 ZINC000002392814 383961028 /nfs/dbraw/zinc/96/10/28/383961028.db2.gz DALIDCNFUSVLHI-UHFFFAOYSA-N 0 0 249.741 4.387 50 30 BIEARN N#CCCCCCCC(=O)c1ccccc1Cl ZINC000002392821 383962192 /nfs/dbraw/zinc/96/21/92/383962192.db2.gz ZAWYFKCQHWQSGP-UHFFFAOYSA-N 0 0 249.741 4.387 50 30 BIEARN N#CCCCCCCC(=O)c1ccc(Cl)cc1 ZINC000002392927 133444609 /nfs/dbraw/zinc/44/46/09/133444609.db2.gz WTVNTOZRDAGSGQ-UHFFFAOYSA-N 0 0 249.741 4.387 50 30 BIEARN CCCCCCCn1cnc2ccccc21 ZINC000002474200 371554432 /nfs/dbraw/zinc/55/44/32/371554432.db2.gz BUGQTSPQPHTQMB-UHFFFAOYSA-N 0 0 216.328 4.007 50 30 BIEARN C=CC[C@H](Nc1cccc(C)c1)c1ccco1 ZINC000002484604 187537703 /nfs/dbraw/zinc/53/77/03/187537703.db2.gz XAGDBIASFUVFIX-AWEZNQCLSA-N 0 0 227.307 4.317 50 30 BIEARN C=CC[C@@H](Nc1cccc(C)c1)c1ccco1 ZINC000002484605 371559230 /nfs/dbraw/zinc/55/92/30/371559230.db2.gz XAGDBIASFUVFIX-CQSZACIVSA-N 0 0 227.307 4.317 50 30 BIEARN C=CCn1c2ccccc2c2cc(C(C)=O)ccc21 ZINC000002486320 371558299 /nfs/dbraw/zinc/55/82/99/371558299.db2.gz VMMCGEUOOWQSIK-UHFFFAOYSA-N 0 0 249.313 4.183 50 30 BIEARN N#CCCn1c(-c2ccccc2)cc2ccccc21 ZINC000002495043 187245405 /nfs/dbraw/zinc/24/54/05/187245405.db2.gz DOMRPZRFDJPHCC-UHFFFAOYSA-N 0 0 246.313 4.222 50 30 BIEARN C=CCNc1nc(-c2ccc(C)cc2C)cs1 ZINC000002497628 188225838 /nfs/dbraw/zinc/22/58/38/188225838.db2.gz AVLFDUJZGYZRDK-UHFFFAOYSA-N 0 0 244.363 4.025 50 30 BIEARN CCCCCCCC(=O)c1cccs1 ZINC000002510299 519969680 /nfs/dbraw/zinc/96/96/80/519969680.db2.gz QRJZCQOLJVIBDE-UHFFFAOYSA-N 0 0 210.342 4.291 50 30 BIEARN CCCCCCCc1ccc(C#N)cc1 ZINC000002512549 168659290 /nfs/dbraw/zinc/65/92/90/168659290.db2.gz XTIKBCXMOYZUMG-UHFFFAOYSA-N 0 0 201.313 4.071 50 30 BIEARN CCCCCCCCCC(=O)OCCC ZINC000002516185 188274720 /nfs/dbraw/zinc/27/47/20/188274720.db2.gz OVFMRFMJVFDSAA-UHFFFAOYSA-N 0 0 214.349 4.080 50 30 in-man,metabolite BIEARN CCCCCCCCCCC[N+](C)(C)[O-] ZINC000002516963 342722264 /nfs/dbraw/zinc/72/22/64/342722264.db2.gz OZHBUVQCJMARBN-UHFFFAOYSA-N 0 0 215.381 4.091 50 30 in-vivo BIEARN CCCCCCCCCC(=O)OCC(C)C ZINC000002522769 342722503 /nfs/dbraw/zinc/72/25/03/342722503.db2.gz 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CCCCCCCCC(=O)OCCC(C)C ZINC000002564122 383976784 /nfs/dbraw/zinc/97/67/84/383976784.db2.gz SHGMLOSSRPFLKG-UHFFFAOYSA-N 0 0 228.376 4.326 50 30 endogenous,in-man BIEARN CCCCCCCCCCOCCC#N ZINC000002566469 342724513 /nfs/dbraw/zinc/72/45/13/342724513.db2.gz VBBZORLTUCTLEO-UHFFFAOYSA-N 0 0 211.349 4.057 50 30 BIEARN C=C(Br)CCCCCCC ZINC000002567434 383976434 /nfs/dbraw/zinc/97/64/34/383976434.db2.gz ZAQYQDJWWWJWFS-UHFFFAOYSA-N 0 0 205.139 4.256 50 30 BIEARN C=C(Cl)CCc1cccc(Br)c1 ZINC000002567457 187299214 /nfs/dbraw/zinc/29/92/14/187299214.db2.gz XAIFGCHTKSTBIR-UHFFFAOYSA-N 0 0 245.547 4.134 50 30 BIEARN C=C(Cl)CCc1ccc(Br)cc1 ZINC000002567458 384491803 /nfs/dbraw/zinc/49/18/03/384491803.db2.gz FVHDKYXQUXEUKP-UHFFFAOYSA-N 0 0 245.547 4.134 50 30 BIEARN C=C(Br)CCc1ccccc1Cl ZINC000002567470 191110493 /nfs/dbraw/zinc/11/04/93/191110493.db2.gz MLSNVIQQHNBSOG-UHFFFAOYSA-N 0 0 245.547 4.181 50 30 BIEARN C=C(Br)CCc1cccc(Cl)c1 ZINC000002567471 187299260 /nfs/dbraw/zinc/29/92/60/187299260.db2.gz 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342725740 /nfs/dbraw/zinc/72/57/40/342725740.db2.gz IHKVZPVHTKOSLW-UHFFFAOYSA-N 0 0 218.340 4.402 50 30 BIEARN CCCCCCCn1c(C)nc2ccccc21 ZINC000002695406 371631958 /nfs/dbraw/zinc/63/19/58/371631958.db2.gz MVCXFTQNAQYPLH-UHFFFAOYSA-N 0 0 230.355 4.315 50 30 BIEARN CCCCCCCNC(=O)c1ccc(C)c(C)c1 ZINC000002801528 520056284 /nfs/dbraw/zinc/05/62/84/520056284.db2.gz FBISOANZBZATKU-UHFFFAOYSA-N 0 0 247.382 4.004 50 30 BIEARN C=C(C)n1c2ccccc2c2ccccc21 ZINC000002870946 643160522 /nfs/dbraw/zinc/16/05/22/643160522.db2.gz XQFUFUFIPNPISW-UHFFFAOYSA-N 0 0 207.276 4.285 50 30 BIEARN CCCCCCCCCCC(C)(C)C(N)=O ZINC000003033138 368862918 /nfs/dbraw/zinc/86/29/18/368862918.db2.gz OHQIZJDDHUJWRP-UHFFFAOYSA-N 0 0 227.392 4.029 50 30 BIEARN Cc1ccc(Cl)cc1NC=C1CCCCC1=O ZINC000003061588 371862537 /nfs/dbraw/zinc/86/25/37/371862537.db2.gz RFFWEEKEYNFIQV-PKNBQFBNSA-N 0 0 249.741 4.087 50 30 BIEARN CCCCC1CCC(c2ccc(C#N)nc2)CC1 ZINC000003065684 371862141 /nfs/dbraw/zinc/86/21/41/371862141.db2.gz 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BIEARN C=C[C@]12CCCCCCCCCC[C@@H]1O2 ZINC000003106358 346555682 /nfs/dbraw/zinc/55/56/82/346555682.db2.gz GKPLONGGOJXWJN-KBPBESRZSA-N 0 0 208.345 4.225 50 30 BIEARN C=C[C@@]12CCCCCCCCCC[C@@H]1O2 ZINC000003106359 384791619 /nfs/dbraw/zinc/79/16/19/384791619.db2.gz GKPLONGGOJXWJN-UONOGXRCSA-N 0 0 208.345 4.225 50 30 BIEARN Cc1c(C#N)cc(C(C)C)cc1C(C)C ZINC000003121783 346556863 /nfs/dbraw/zinc/55/68/63/346556863.db2.gz NEXZCMKWUKSTGJ-UHFFFAOYSA-N 0 0 201.313 4.114 50 30 BIEARN Cc1cc2c(cc1/C=N/O)C(C)(C)CCC2(C)C ZINC000003122378 178284393 /nfs/dbraw/zinc/28/43/93/178284393.db2.gz NSUDFNDNAZHHHD-LICLKQGHSA-N 0 0 245.366 4.152 50 30 BIEARN C=C1CC2c3ccccc3C1c1ccccc12 ZINC000003128018 388841115 /nfs/dbraw/zinc/84/11/15/388841115.db2.gz PCZDSMTZQNEGHY-UHFFFAOYSA-N 0 0 218.299 4.224 50 30 BIEARN C[C@@H]1CC[C@](C)(C=O)CC[C@@H]2[C@H]1CC2(C)C ZINC000003130627 346295037 /nfs/dbraw/zinc/29/50/37/346295037.db2.gz XCNWBFCZQCPYPV-COMQUAJESA-N 0 0 222.372 4.064 50 30 BIEARN CCCCCCCSc1ccc(O)cc1 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Cc1cc(Cl)ccc1/N=C\c1ccccc1O ZINC000005286948 178065669 /nfs/dbraw/zinc/06/56/69/178065669.db2.gz ZCTOGZMBBSFDOP-SXGWCWSVSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1ccc(SCc2ccccc2C#N)cc1 ZINC000005324377 188277793 /nfs/dbraw/zinc/27/77/93/188277793.db2.gz CWNLNKYVOYOUDR-UHFFFAOYSA-N 0 0 239.343 4.159 50 30 BIEARN C=C1C[C@H](C)O[C@H]([C@H]2CC=C(C)C[C@H]2C)C1 ZINC000005355271 188332781 /nfs/dbraw/zinc/33/27/81/188332781.db2.gz UKORLSVQLXXHOC-QPSCCSFWSA-N 0 0 220.356 4.103 50 30 BIEARN C=C1C[C@H](C)O[C@H]([C@@H]2CC=C(C)C[C@H]2C)C1 ZINC000005355282 187300134 /nfs/dbraw/zinc/30/01/34/187300134.db2.gz UKORLSVQLXXHOC-BARDWOONSA-N 0 0 220.356 4.103 50 30 BIEARN C[C@@H]1CC2=C(C[C@@H]1C#N)C(C)(C)CCC2 ZINC000005355347 176057808 /nfs/dbraw/zinc/05/78/08/176057808.db2.gz CFLOREYDOPFXTC-ZYHUDNBSSA-N 0 0 203.329 4.063 50 30 BIEARN C[C@@H]1CC2=C(C[C@H]1C#N)C(C)(C)CCC2 ZINC000005355354 176057705 /nfs/dbraw/zinc/05/77/05/176057705.db2.gz CFLOREYDOPFXTC-PWSUYJOCSA-N 0 0 203.329 4.063 50 30 BIEARN C=C1C[C@H](C)O[C@H]([C@H]2CC=C(C)C[C@@H]2C)C1 ZINC000005358211 187639000 /nfs/dbraw/zinc/63/90/00/187639000.db2.gz UKORLSVQLXXHOC-AJNGGQMLSA-N 0 0 220.356 4.103 50 30 BIEARN C[C@H]1CC2=C(C[C@@H]1C#N)C(C)(C)CCC2 ZINC000005358289 177067537 /nfs/dbraw/zinc/06/75/37/177067537.db2.gz CFLOREYDOPFXTC-CMPLNLGQSA-N 0 0 203.329 4.063 50 30 BIEARN C[C@H]1CC2=C(C[C@H]1C#N)C(C)(C)CCC2 ZINC000005358292 177067798 /nfs/dbraw/zinc/06/77/98/177067798.db2.gz CFLOREYDOPFXTC-JQWIXIFHSA-N 0 0 203.329 4.063 50 30 BIEARN Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)s1 ZINC000005362954 178368379 /nfs/dbraw/zinc/36/83/79/178368379.db2.gz WLYWLOWMSMPRAU-MDZDMXLPSA-N 0 0 242.343 4.261 50 30 BIEARN CC(=O)ON=C1CCCCCCCCCCC1 ZINC000005378757 385052778 /nfs/dbraw/zinc/05/27/78/385052778.db2.gz RXGNYPSMBIFZOD-UHFFFAOYSA-N 0 0 239.359 4.210 50 30 BIEARN Cc1ccsc1/C=C/C(=O)c1ccc(C)cc1 ZINC000005380444 178369150 /nfs/dbraw/zinc/36/91/50/178369150.db2.gz RBRXCMBVKAZLCI-BQYQJAHWSA-N 0 0 242.343 4.261 50 30 BIEARN CC1=C(C)[C@]2(C)CCCC(C)(C)[C@@H]2CC1=O ZINC000005416124 384116100 /nfs/dbraw/zinc/11/61/00/384116100.db2.gz VEEZSMVXABVRFI-ZFWWWQNUSA-N 0 0 220.356 4.128 50 30 BIEARN CC1=C(C)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O ZINC000005416128 384114330 /nfs/dbraw/zinc/11/43/30/384114330.db2.gz VEEZSMVXABVRFI-HIFRSBDPSA-N 0 0 220.356 4.128 50 30 BIEARN CC1=C(C)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O ZINC000005416230 168086716 /nfs/dbraw/zinc/08/67/16/168086716.db2.gz VEEZSMVXABVRFI-DZGCQCFKSA-N 0 0 220.356 4.128 50 30 BIEARN CC1=C(C)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O ZINC000005416232 168086894 /nfs/dbraw/zinc/08/68/94/168086894.db2.gz VEEZSMVXABVRFI-UKRRQHHQSA-N 0 0 220.356 4.128 50 30 BIEARN C[C@@H]1CC/C(=C\c2ccc(Cl)cc2)C(=O)C1 ZINC000005446682 176056724 /nfs/dbraw/zinc/05/67/24/176056724.db2.gz ODSJQBGDFWSSCU-QSARLWQPSA-N 0 0 234.726 4.113 50 30 BIEARN C[C@H]1CC/C(=C\c2ccc(Cl)cc2)C(=O)C1 ZINC000005446683 177067760 /nfs/dbraw/zinc/06/77/60/177067760.db2.gz ODSJQBGDFWSSCU-LZAIMSLLSA-N 0 0 234.726 4.113 50 30 BIEARN SCc1ccc(-c2ccc(CS)cc2)cc1 ZINC000005497510 183315950 /nfs/dbraw/zinc/31/59/50/183315950.db2.gz XFHIDPOTWOFDEM-UHFFFAOYSA-N 0 0 246.400 4.213 50 30 BIEARN CC(C)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000005644530 346295517 /nfs/dbraw/zinc/29/55/17/346295517.db2.gz CMMAUCDBNBLVIV-BOPFTXTBSA-N 0 0 239.318 4.266 50 30 BIEARN C=CCNc1nc(-c2ccc(C)c(C)c2)cs1 ZINC000005747018 191122744 /nfs/dbraw/zinc/12/27/44/191122744.db2.gz FIIPZNNTOSGVPN-UHFFFAOYSA-N 0 0 244.363 4.025 50 30 BIEARN O=C(/C=C/c1cccc(Cl)c1)c1cccs1 ZINC000005749773 384128277 /nfs/dbraw/zinc/12/82/77/384128277.db2.gz GYNJBYWMEXITPZ-VOTSOKGWSA-N 0 0 248.734 4.298 50 30 BIEARN CC(C)C[C@@](C)(C#N)/N=N/[C@](C)(C#N)CC(C)C ZINC000005759863 342769448 /nfs/dbraw/zinc/76/94/48/342769448.db2.gz WYGWHHGCAGTUCH-NIQMNWOISA-N 0 0 248.374 4.095 50 30 BIEARN CC(C)C[C@](C)(C#N)/N=N/[C@](C)(C#N)CC(C)C ZINC000005760093 342769538 /nfs/dbraw/zinc/76/95/38/342769538.db2.gz WYGWHHGCAGTUCH-ATWJUZPFSA-N 0 0 248.374 4.095 50 30 BIEARN C=C[C@@](C)(O)/C=C/C1=C(C)CCCC1(C)C ZINC000005766311 355360227 /nfs/dbraw/zinc/36/02/27/355360227.db2.gz PZGYHDPZANRCSM-SLZMIMFISA-N 0 0 220.356 4.006 50 30 in-vitro BIEARN C=C[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C ZINC000005766317 188407754 /nfs/dbraw/zinc/40/77/54/188407754.db2.gz PZGYHDPZANRCSM-GDXASINISA-N 0 0 220.356 4.006 50 30 in-vitro BIEARN O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1 ZINC000005777827 384129834 /nfs/dbraw/zinc/12/98/34/384129834.db2.gz GVRRNXHKGSQJBT-SOFGYWHQSA-N 0 0 248.281 4.329 50 30 BIEARN CC(C)=CC(=O)C[C@H](C)c1ccc(C)cc1 ZINC000006071066 384143959 /nfs/dbraw/zinc/14/39/59/384143959.db2.gz NAAJVHHFAXWBOK-ZDUSSCGKSA-N 0 0 216.324 4.024 50 30 endogenous,in-man BIEARN N#Cc1cc(Cl)c(Cl)c(Cl)c1Cl ZINC000006091052 181086012 /nfs/dbraw/zinc/08/60/12/181086012.db2.gz IDOFZVGHXAVYEZ-UHFFFAOYSA-N 0 0 240.904 4.172 50 30 BIEARN O=C(/C=C/C=C\c1ccccc1)c1ccccc1 ZINC000006111120 384146096 /nfs/dbraw/zinc/14/60/96/384146096.db2.gz QONKLJMPKWQQFG-WIFBXHMDSA-N 0 0 234.298 4.139 50 30 BIEARN N#Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000006321758 357846615 /nfs/dbraw/zinc/84/66/15/357846615.db2.gz WZGRFIOYNFHFIM-UHFFFAOYSA-N 0 0 247.219 4.244 50 30 BIEARN N#Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000006471340 181094953 /nfs/dbraw/zinc/09/49/53/181094953.db2.gz OCPLIDYXKIIHKX-UHFFFAOYSA-N 0 0 247.219 4.244 50 30 BIEARN N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000006471957 181094868 /nfs/dbraw/zinc/09/48/68/181094868.db2.gz NHEWFAFOFOSWGG-UHFFFAOYSA-N 0 0 247.219 4.244 50 30 BIEARN O/N=C1\CC2(CCCCC2)C2=C1CCCC2 ZINC000006613453 387250857 /nfs/dbraw/zinc/25/08/57/387250857.db2.gz QNSCVPMNLSPSTO-FYWRMAATSA-N 0 0 219.328 4.041 50 30 BIEARN N#Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000006700913 181095523 /nfs/dbraw/zinc/09/55/23/181095523.db2.gz VSUDQIQZUCLIIL-UHFFFAOYSA-N 0 0 238.073 4.125 50 30 BIEARN C(#Cc1ccccc1)c1csc2ccccc12 ZINC000006745413 166225328 /nfs/dbraw/zinc/22/53/28/166225328.db2.gz MLTLUJLFTDYDBY-UHFFFAOYSA-N 0 0 234.323 4.301 50 30 BIEARN C/C(=C/c1ccc(C)cc1)C(=O)c1ccccc1 ZINC000006814237 360908014 /nfs/dbraw/zinc/90/80/14/360908014.db2.gz MAQRNLPENPENIM-OWBHPGMISA-N 0 0 236.314 4.281 50 30 BIEARN O=C(/C=C/c1ccccc1)c1ccc2c(c1)CCC2 ZINC000007717383 181840552 /nfs/dbraw/zinc/84/05/52/181840552.db2.gz MHWIZGVUWBZXEK-FMIVXFBMSA-N 0 0 248.325 4.071 50 30 BIEARN Cc1ccc(/C=C/C(=O)c2ccc(C)s2)s1 ZINC000008080338 178354517 /nfs/dbraw/zinc/35/45/17/178354517.db2.gz YRRRBLNAWIBENE-VOTSOKGWSA-N 0 0 248.372 4.323 50 30 BIEARN Cc1cc(C)cc(/C=C\C#Cc2ccccc2)c1 ZINC000008383912 386939616 /nfs/dbraw/zinc/93/96/16/386939616.db2.gz LLZOSFPSGHIBSH-XFFZJAGNSA-N 0 0 232.326 4.368 50 30 BIEARN CCCCCCCc1nc2ccccc2[nH]1 ZINC000008385772 342798972 /nfs/dbraw/zinc/79/89/72/342798972.db2.gz RJRKURJUHLRUPD-UHFFFAOYSA-N 0 0 216.328 4.076 50 30 BIEARN CCCCCCCCCC(=O)Nc1ccccn1 ZINC000008450732 384201857 /nfs/dbraw/zinc/20/18/57/384201857.db2.gz LADYSPNGLJJRFE-UHFFFAOYSA-N 0 0 248.370 4.161 50 30 BIEARN CCCCCCCCCC(=O)Nc1cccnc1 ZINC000008452132 133448538 /nfs/dbraw/zinc/44/85/38/133448538.db2.gz SIZKGKMMFUCWRA-UHFFFAOYSA-N 0 0 248.370 4.161 50 30 BIEARN CCCCCCCCCC(=O)Nc1ccncc1 ZINC000008453887 133448482 /nfs/dbraw/zinc/44/84/82/133448482.db2.gz ISBMPAZHJIGIAS-UHFFFAOYSA-N 0 0 248.370 4.161 50 30 BIEARN N#C[C@@H](Cc1ccccc1)c1ccc(Cl)cc1 ZINC000008603139 181055777 /nfs/dbraw/zinc/05/57/77/181055777.db2.gz NVMUWWIKRDQQQC-CQSZACIVSA-N 0 0 241.721 4.190 50 30 BIEARN C[C@@H](S)c1ccc2c(c1)Cc1ccccc1-2 ZINC000008627436 176006819 /nfs/dbraw/zinc/00/68/19/176006819.db2.gz CXPIKPVWEOWXHN-SNVBAGLBSA-N 0 0 226.344 4.249 50 30 BIEARN CCCCCCCCCCCCOC[C@@H]1CO1 ZINC000008681671 384208217 /nfs/dbraw/zinc/20/82/17/384208217.db2.gz VMSIYTPWZLSMOH-OAHLLOKOSA-N 0 0 242.403 4.323 50 30 BIEARN CCCCCCCCC/C(=N/O)c1ccccn1 ZINC000008829274 388408348 /nfs/dbraw/zinc/40/83/48/388408348.db2.gz BQLQVZJEOAXVOR-ICFOKQHNSA-N 0 0 248.370 4.401 50 30 BIEARN N#Cc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000011864791 388709329 /nfs/dbraw/zinc/70/93/29/388709329.db2.gz SOTAPBLDXLHNRZ-UHFFFAOYSA-N 0 0 229.666 4.004 50 30 BIEARN C/C(=N\N=C(/C)c1cccs1)c1cccs1 ZINC000012342965 322819266 /nfs/dbraw/zinc/81/92/66/322819266.db2.gz CVPWLODMVVPHSM-UTLPMFLDSA-N 0 0 248.376 4.043 50 30 BIEARN C=C(C)C[C@H]1Nc2ccccc2N[C@H]1CC(=C)C ZINC000012363777 355837452 /nfs/dbraw/zinc/83/74/52/355837452.db2.gz ZYPCEQMUOHQHIW-IYBDPMFKSA-N 0 0 242.366 4.194 50 30 BIEARN Cc1ccccc1/C=C1/CCc2ccccc2C1=O ZINC000012368642 179244827 /nfs/dbraw/zinc/24/48/27/179244827.db2.gz UHHJFSUUJFXUPS-VBKFSLOCSA-N 0 0 248.325 4.208 50 30 BIEARN Cc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000012368785 178356642 /nfs/dbraw/zinc/35/66/42/178356642.db2.gz PVROLXTXTZFNQT-VBKFSLOCSA-N 0 0 248.325 4.208 50 30 BIEARN Cc1c(Cl)cccc1/N=C\c1cccs1 ZINC000012372443 177599755 /nfs/dbraw/zinc/59/97/55/177599755.db2.gz UYDAJRXNPWWUJI-ZSOIEALJSA-N 0 0 235.739 4.461 50 30 BIEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccccc1 ZINC000012375852 181848157 /nfs/dbraw/zinc/84/81/57/181848157.db2.gz ABGIIXRNMHUKII-FLIBITNWSA-N 0 0 242.705 4.236 50 30 BIEARN C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1c1ccccc1 ZINC000012656088 355841910 /nfs/dbraw/zinc/84/19/10/355841910.db2.gz XIOOYALQQNYIFZ-VHDGCEQUSA-N 0 0 216.324 4.119 50 30 BIEARN C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1c1ccccc1 ZINC000012656091 187537679 /nfs/dbraw/zinc/53/76/79/187537679.db2.gz XIOOYALQQNYIFZ-AEGPPILISA-N 0 0 216.324 4.119 50 30 BIEARN C=C[C@@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2 ZINC000012656745 188522845 /nfs/dbraw/zinc/52/28/45/188522845.db2.gz HRELBTTXSJQRTI-QLFBSQMISA-N 0 0 218.340 4.001 50 30 BIEARN Cc1c(C#N)c(-c2ccccc2)nc2ccccc12 ZINC000012970277 344909826 /nfs/dbraw/zinc/90/98/26/344909826.db2.gz LHDNEOZIQPHHRU-UHFFFAOYSA-N 0 0 244.297 4.082 50 30 BIEARN C=C[C@](C)(O)CC/C=C(/C)CCC=C(C)C ZINC000013319967 574413105 /nfs/dbraw/zinc/41/31/05/574413105.db2.gz FQTLCLSUCSAZDY-SZGZABIGSA-N 0 0 222.372 4.396 50 30 endogenous,in-man BIEARN C=C[C@@](C)(O)CC/C=C(/C)CCC=C(C)C ZINC000013319968 355851818 /nfs/dbraw/zinc/85/18/18/355851818.db2.gz FQTLCLSUCSAZDY-QKXCFHHRSA-N 0 0 222.372 4.396 50 30 endogenous,in-man BIEARN C=C(CCC=C(C)C)[C@@]1(O)CC=C(C)CC1 ZINC000013377600 358433548 /nfs/dbraw/zinc/43/35/48/358433548.db2.gz ZHXGVJMDQRNTOC-OAHLLOKOSA-N 0 0 220.356 4.150 50 30 BIEARN C=C(CCC=C(C)C)[C@]1(O)CC=C(C)CC1 ZINC000013377601 188224953 /nfs/dbraw/zinc/22/49/53/188224953.db2.gz ZHXGVJMDQRNTOC-HNNXBMFYSA-N 0 0 220.356 4.150 50 30 BIEARN CC(C)=C1CC[C@@H](C)/C(=C/c2ccccc2)C1=O ZINC000013405184 342866791 /nfs/dbraw/zinc/86/67/91/342866791.db2.gz JWNCZXHFZOKMGP-YYTPVVGHSA-N 0 0 240.346 4.405 50 30 BIEARN CC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 ZINC000013407665 188342282 /nfs/dbraw/zinc/34/22/82/188342282.db2.gz AAOLGDRTKZMLIG-OUKQBFOZSA-N 0 0 236.314 4.346 50 30 in-man BIEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccccc1 ZINC000013464310 384360041 /nfs/dbraw/zinc/36/00/41/384360041.db2.gz OIQXFRANQVWXJF-FQOIDOLOSA-N 0 0 240.346 4.095 50 30 BIEARN C/C(=N\O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 ZINC000013464315 187932944 /nfs/dbraw/zinc/93/29/44/187932944.db2.gz NEIHDPMNMMNHQG-LFIBNONCSA-N 0 0 235.371 4.223 50 30 BIEARN C/C(=N\O)c1ccc(Sc2ccccc2)cc1 ZINC000013469049 187251190 /nfs/dbraw/zinc/25/11/90/187251190.db2.gz FRLTZFRFAWAIJF-RVDMUPIBSA-N 0 0 243.331 4.036 50 30 BIEARN C=CC(=O)c1ccc(CCCCCC)cc1 ZINC000013829389 188106309 /nfs/dbraw/zinc/10/63/09/188106309.db2.gz IINHTEWASPUCMH-UHFFFAOYSA-N 0 0 216.324 4.178 50 30 in-vivo BIEARN O=C(/C=C/c1ccc(Cl)s1)c1ccccc1 ZINC000014175523 388232339 /nfs/dbraw/zinc/23/23/39/388232339.db2.gz ZXRBESPZRLZMTO-SOFGYWHQSA-N 0 0 248.734 4.298 50 30 BIEARN Cc1ccc(C(=O)/C=C/c2ccccc2Cl)o1 ZINC000014189434 178369329 /nfs/dbraw/zinc/36/93/29/178369329.db2.gz SDCALMFZOQVOKD-BQYQJAHWSA-N 0 0 246.693 4.138 50 30 BIEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)o1 ZINC000014199298 178368858 /nfs/dbraw/zinc/36/88/58/178368858.db2.gz JDYKOSMIPJOGOL-VMPITWQZSA-N 0 0 246.693 4.138 50 30 BIEARN C=C(Br)CCCCCCCC#N ZINC000015020299 262712707 /nfs/dbraw/zinc/71/27/07/262712707.db2.gz OWVKLLABQABUHF-UHFFFAOYSA-N 0 0 230.149 4.149 50 30 BIEARN C=C[C@]1(C)CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C ZINC000015150042 574413827 /nfs/dbraw/zinc/41/38/27/574413827.db2.gz GWHRSRIPLDHJHR-GZBFAFLISA-N 0 0 220.356 4.006 50 30 endogenous,in-man BIEARN Cc1cc(-c2ccc(C#N)cc2)nc2ccccc12 ZINC000015590167 354706573 /nfs/dbraw/zinc/70/65/73/354706573.db2.gz ZCJQMBKGIHDBHB-UHFFFAOYSA-N 0 0 244.297 4.082 50 30 BIEARN CCCC[C@H](/C=C1/CCCCC1=O)CC ZINC000016037376 342905085 /nfs/dbraw/zinc/90/50/85/342905085.db2.gz KBSFOAUXMZPTDU-NPRUJURCSA-N 0 0 208.345 4.272 50 30 BIEARN CCCC[C@@H](/C=C1/CCCCC1=O)CC ZINC000016037377 342905004 /nfs/dbraw/zinc/90/50/04/342905004.db2.gz KBSFOAUXMZPTDU-KLDSGFLGSA-N 0 0 208.345 4.272 50 30 BIEARN CSC1=C(c2ccccc2)/C(=N/C(C)(C)C)C1 ZINC000016322638 384456864 /nfs/dbraw/zinc/45/68/64/384456864.db2.gz DWHDKSPRVCZIOI-FOWTUZBSSA-N 0 0 245.391 4.404 50 30 BIEARN N#C[C@H](c1ccccc1Cl)C1CCCC1 ZINC000016449433 187761564 /nfs/dbraw/zinc/76/15/64/187761564.db2.gz VKTVFZCGVHNBCB-LBPRGKRZSA-N 0 0 219.715 4.137 50 30 BIEARN N#C[C@@H](c1ccccc1Cl)C1CCCC1 ZINC000016449434 188106648 /nfs/dbraw/zinc/10/66/48/188106648.db2.gz VKTVFZCGVHNBCB-GFCCVEGCSA-N 0 0 219.715 4.137 50 30 BIEARN CC(C)c1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000016575879 342912784 /nfs/dbraw/zinc/91/27/84/342912784.db2.gz SOANPZLQTNWENI-ZHACJKMWSA-N 0 0 245.366 4.351 50 30 BIEARN CC/C(=N/O)c1ccc(C2CCCCC2)cc1 ZINC000016577098 384463396 /nfs/dbraw/zinc/46/33/96/384463396.db2.gz ZBCWBYOYDRXXCY-NXVVXOECSA-N 0 0 231.339 4.323 50 30 BIEARN CCC(C)N=Nc1nc(-c2ccccc2)cs1 ZINC000016676509 387335170 /nfs/dbraw/zinc/33/51/70/387335170.db2.gz IMYKUKUFCNPNOY-GDNBJRDFSA-N 0 0 245.351 4.008 50 30 BIEARN C/C(=N\O)c1ccc2c(ccc3ccccc32)c1 ZINC000016955039 188224962 /nfs/dbraw/zinc/22/49/62/188224962.db2.gz NCXZQCXSDGLAOG-GZTJUZNOSA-N 0 0 235.286 4.191 50 30 BIEARN C[C@@]12CCCC[C@@H]1CC/C(=C/c1ccco1)C2=O ZINC000016956427 384475873 /nfs/dbraw/zinc/47/58/73/384475873.db2.gz JWIHXDJELVNESV-QVOBWXDUSA-N 0 0 244.334 4.222 50 30 BIEARN C[C@]12CCCC[C@@H]1CC/C(=C/c1ccco1)C2=O ZINC000016956428 384476015 /nfs/dbraw/zinc/47/60/15/384476015.db2.gz JWIHXDJELVNESV-MTIFYJIQSA-N 0 0 244.334 4.222 50 30 BIEARN COc1ccc(/N=C/C=C/c2ccccc2)cc1 ZINC000016978895 175049554 /nfs/dbraw/zinc/04/95/54/175049554.db2.gz MBPYUPPKESSJGW-WUSSVBECSA-N 0 0 237.302 4.111 50 30 BIEARN CCC(=O)/C=C/C1=C(C)CCCC1(C)C ZINC000016997539 168197289 /nfs/dbraw/zinc/19/72/89/168197289.db2.gz LMWNGLDCJDIIBR-CMDGGOBGSA-N 0 0 206.329 4.048 50 30 endogenous,in-man BIEARN Cc1ccc(C(=O)/C=C/C=C\c2ccccc2)cc1 ZINC000016998613 178369126 /nfs/dbraw/zinc/36/91/26/178369126.db2.gz RZQJWYNOZJISEX-VTBWALSUSA-N 0 0 248.325 4.447 50 30 BIEARN Cc1ccccc1/N=C/c1cc(Cl)ccc1O ZINC000016999511 179243936 /nfs/dbraw/zinc/24/39/36/179243936.db2.gz FRMHOFWFSFFMTQ-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1ccc(Cl)cc1/N=C/c1cccs1 ZINC000017060049 356368359 /nfs/dbraw/zinc/36/83/59/356368359.db2.gz MRKCAMROVSYVMP-RIYZIHGNSA-N 0 0 235.739 4.461 50 30 BIEARN Cc1ccc(/N=C/c2cccs2)cc1Cl ZINC000017060050 178359837 /nfs/dbraw/zinc/35/98/37/178359837.db2.gz CPMBSPLTIXTNPV-RIYZIHGNSA-N 0 0 235.739 4.461 50 30 BIEARN Cc1cc(C)c(/N=C/c2cccs2)c(C)c1 ZINC000017063362 384479309 /nfs/dbraw/zinc/47/93/09/384479309.db2.gz KFHOXIQOAZFKQW-OQLLNIDSSA-N 0 0 229.348 4.424 50 30 BIEARN CC(=CCc1ccccc1)N=Nc1ccccc1 ZINC000017106695 342920528 /nfs/dbraw/zinc/92/05/28/342920528.db2.gz ZIKCEPRFGILSQT-SQCSQLHISA-N 0 0 236.318 4.188 50 30 BIEARN Fc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000017206741 342922267 /nfs/dbraw/zinc/92/22/67/342922267.db2.gz QCFXPMWONHBKIA-RQZCQDPDSA-N 0 0 238.265 4.058 50 30 BIEARN O=C(/C=C\c1ccc(Cl)cc1)c1cccs1 ZINC000017222004 388417035 /nfs/dbraw/zinc/41/70/35/388417035.db2.gz BNSHKSGHHCPPDV-YVMONPNESA-N 0 0 248.734 4.298 50 30 BIEARN CCCCCCCCCCCCOC[C@H]1CO1 ZINC000017263701 534983117 /nfs/dbraw/zinc/98/31/17/534983117.db2.gz VMSIYTPWZLSMOH-HNNXBMFYSA-N 0 0 242.403 4.323 50 30 BIEARN C/C(CC(c1ccccc1)c1ccccc1)=N\O ZINC000017286513 533416496 /nfs/dbraw/zinc/41/64/96/533416496.db2.gz PKXVKWDFDWUPQB-GHRIWEEISA-N 0 0 239.318 4.059 50 30 BIEARN O=C(/C=C\c1ccccc1)c1ccc(Cl)cc1 ZINC000017301009 385549153 /nfs/dbraw/zinc/54/91/53/385549153.db2.gz HIINIOLNGCQCSM-WDZFZDKYSA-N 0 0 242.705 4.236 50 30 BIEARN Cc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1 ZINC000017354502 178358196 /nfs/dbraw/zinc/35/81/96/178358196.db2.gz DTEBZGKINVACPT-XFXZXTDPSA-N 0 0 236.314 4.200 50 30 BIEARN Cc1ccc(/N=C/c2ccccc2O)cc1Cl ZINC000017376526 178359148 /nfs/dbraw/zinc/35/91/48/178359148.db2.gz UAXRVVVUIYPSRP-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN CC(C)=C(N=Nc1ccccc1)c1ccccc1 ZINC000017379246 518584707 /nfs/dbraw/zinc/58/47/07/518584707.db2.gz MBAKBJNKTGEAEY-FBMGVBCBSA-N 0 0 236.318 4.079 50 30 BIEARN Cl/C(=N\c1ccccc1)c1ccccc1 ZINC000017379861 409667990 /nfs/dbraw/zinc/66/79/90/409667990.db2.gz WFOFSUPMQDLYOM-SQFISAMPSA-N 0 0 215.683 4.004 50 30 BIEARN CCCCCCC/N=C(\C)c1ccccc1O ZINC000017545096 519960623 /nfs/dbraw/zinc/96/06/23/519960623.db2.gz KWCMZQHAOYTQIW-DTQAZKPQSA-N 0 0 233.355 4.172 50 30 BIEARN CC(C)c1ccc(NC=C2CCCCC2=O)cc1 ZINC000017948898 342929543 /nfs/dbraw/zinc/92/95/43/342929543.db2.gz FFCHJJIPABSMKB-KAMYIIQDSA-N 0 0 243.350 4.249 50 30 BIEARN CC(C)=C1CC[C@H](C)/C(=C/c2ccccc2)C1=O ZINC000017952838 342930086 /nfs/dbraw/zinc/93/00/86/342930086.db2.gz JWNCZXHFZOKMGP-RERGGYADSA-N 0 0 240.346 4.405 50 30 BIEARN Clc1ccc(/C=N/c2ccccc2)cc1 ZINC000017968726 342930158 /nfs/dbraw/zinc/93/01/58/342930158.db2.gz CFBVFBIZXQEQHX-XNTDXEJSSA-N 0 0 215.683 4.091 50 30 BIEARN Cc1cccc(NC=C2CCCCC2=O)c1Cl ZINC000018043341 179121080 /nfs/dbraw/zinc/12/10/80/179121080.db2.gz QVCKMZVGDJANPW-LUAWRHEFSA-N 0 0 249.741 4.087 50 30 BIEARN CCCCC/C(=N\O)c1c(C)[nH]c2ccccc21 ZINC000018067627 168631384 /nfs/dbraw/zinc/63/13/84/168631384.db2.gz JVWNBEWQLPWZLC-SAPNQHFASA-N 0 0 244.338 4.235 50 30 BIEARN CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1 ZINC000018088198 384498301 /nfs/dbraw/zinc/49/83/01/384498301.db2.gz AYFULVQWNMOQMZ-UHFFFAOYSA-N 0 0 249.741 4.025 50 30 BIEARN Cc1c(Cl)cccc1NC=C1CCCCC1=O ZINC000018097726 177601193 /nfs/dbraw/zinc/60/11/93/177601193.db2.gz CCEUPEQUNNZMDJ-LUAWRHEFSA-N 0 0 249.741 4.087 50 30 BIEARN Cc1ccc(/C=N/c2cccc3ncccc23)cc1 ZINC000018143478 188107200 /nfs/dbraw/zinc/10/72/00/188107200.db2.gz IHVZIVGPCGMAJV-XDHOZWIPSA-N 0 0 246.313 4.294 50 30 BIEARN COc1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000018168650 175049966 /nfs/dbraw/zinc/04/99/66/175049966.db2.gz LTTLSCCNSQUJKZ-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN C=CC[C@@H](Nc1ccccc1)c1ccco1 ZINC000019015126 187313020 /nfs/dbraw/zinc/31/30/20/187313020.db2.gz NHTXMDMUIXFGIE-CYBMUJFWSA-N 0 0 213.280 4.009 50 30 BIEARN C=CC[C@H](Nc1ccccc1)c1ccco1 ZINC000019015130 347301047 /nfs/dbraw/zinc/30/10/47/347301047.db2.gz NHTXMDMUIXFGIE-ZDUSSCGKSA-N 0 0 213.280 4.009 50 30 BIEARN S[C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000019803965 183316004 /nfs/dbraw/zinc/31/60/04/183316004.db2.gz APNLWZAGWZJNMY-ZDUSSCGKSA-N 0 0 234.751 4.359 50 30 BIEARN S[C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000019803966 342958659 /nfs/dbraw/zinc/95/86/59/342958659.db2.gz APNLWZAGWZJNMY-CYBMUJFWSA-N 0 0 234.751 4.359 50 30 BIEARN N#CCCCSc1cc(Cl)ccc1Cl ZINC000019847575 188174235 /nfs/dbraw/zinc/17/42/35/188174235.db2.gz MCFQHUIPMIZDGO-UHFFFAOYSA-N 0 0 246.162 4.389 50 30 BIEARN N#Cc1ccc(Oc2cccc(Cl)c2)cc1 ZINC000019867899 386780857 /nfs/dbraw/zinc/78/08/57/386780857.db2.gz LLODVKYPISQHCC-UHFFFAOYSA-N 0 0 229.666 4.004 50 30 BIEARN C[C@@]12CCCC[C@H]1CC/C(=C/c1ccco1)C2=O ZINC000019908499 368418506 /nfs/dbraw/zinc/41/85/06/368418506.db2.gz JWIHXDJELVNESV-NLBBBIKASA-N 0 0 244.334 4.222 50 30 BIEARN C[C@]12CCCC[C@H]1CC/C(=C/c1ccco1)C2=O ZINC000019908501 368417852 /nfs/dbraw/zinc/41/78/52/368417852.db2.gz JWIHXDJELVNESV-WDEOGZSYSA-N 0 0 244.334 4.222 50 30 BIEARN Cc1ccc(/C=C/C(=O)c2cccs2)cc1C ZINC000019927481 178354512 /nfs/dbraw/zinc/35/45/12/178354512.db2.gz PMQQENWTMIZVFN-BQYQJAHWSA-N 0 0 242.343 4.261 50 30 BIEARN CC(C)c1ccccc1Oc1ccccc1C#N ZINC000019995060 371215919 /nfs/dbraw/zinc/21/59/19/371215919.db2.gz IBRJLRHWYJHQPN-UHFFFAOYSA-N 0 0 237.302 4.474 50 30 BIEARN N#Cc1sc2cc(Cl)ccc2c1Cl ZINC000020160089 181178427 /nfs/dbraw/zinc/17/84/27/181178427.db2.gz KVRVCOWCSWURKY-UHFFFAOYSA-N 0 0 228.103 4.080 50 30 BIEARN CC(C)=CCC/C(C)=C\CC/C(C)=N\O ZINC000020169338 342973619 /nfs/dbraw/zinc/97/36/19/342973619.db2.gz BFBMAYWZMKDZFY-PVFXFQJZSA-N 0 0 209.333 4.309 50 30 BIEARN N#CC1(c2ccc(Cl)cc2Cl)CCCC1 ZINC000020429400 591971798 /nfs/dbraw/zinc/97/17/98/591971798.db2.gz RVLMAXHTTGFOID-UHFFFAOYSA-N 0 0 240.133 4.329 50 30 BIEARN CC(C)COc1ccc(C2(C#N)CCCC2)cc1 ZINC000020429414 591971108 /nfs/dbraw/zinc/97/11/08/591971108.db2.gz LNPWULJNMATWNM-UHFFFAOYSA-N 0 0 243.350 4.057 50 30 BIEARN Cc1ccc(C)c([C@@H](S)c2ccccc2)c1 ZINC000020476559 590116123 /nfs/dbraw/zinc/11/61/23/590116123.db2.gz CXFIOHCROFEUPN-HNNXBMFYSA-N 0 0 228.360 4.323 50 30 BIEARN Cc1ccc(C)c([C@H](S)c2ccccc2)c1 ZINC000020476560 590115730 /nfs/dbraw/zinc/11/57/30/590115730.db2.gz CXFIOHCROFEUPN-OAHLLOKOSA-N 0 0 228.360 4.323 50 30 BIEARN C[C@@H](S)c1ccc(-c2ccccc2)cc1 ZINC000020476567 590115827 /nfs/dbraw/zinc/11/58/27/590115827.db2.gz ZPJMLVLSSWHNFE-LLVKDONJSA-N 0 0 214.333 4.344 50 30 BIEARN C[C@H](S)c1ccc(-c2ccccc2)cc1 ZINC000020476569 584882979 /nfs/dbraw/zinc/88/29/79/584882979.db2.gz ZPJMLVLSSWHNFE-NSHDSACASA-N 0 0 214.333 4.344 50 30 BIEARN C[C@@H](S)C(c1ccccc1)c1ccccc1 ZINC000020476574 584882872 /nfs/dbraw/zinc/88/28/72/584882872.db2.gz LMJJMBIZDAEUNS-GFCCVEGCSA-N 0 0 228.360 4.137 50 30 BIEARN C[C@H](S)C(c1ccccc1)c1ccccc1 ZINC000020476575 584882869 /nfs/dbraw/zinc/88/28/69/584882869.db2.gz LMJJMBIZDAEUNS-LBPRGKRZSA-N 0 0 228.360 4.137 50 30 BIEARN Cc1ccc([C@@H](S)c2ccccc2)c(C)c1 ZINC000020476640 584883098 /nfs/dbraw/zinc/88/30/98/584883098.db2.gz NEDZIBWFJYMGEL-HNNXBMFYSA-N 0 0 228.360 4.323 50 30 BIEARN Cc1ccc([C@H](S)c2ccccc2)c(C)c1 ZINC000020476642 584883119 /nfs/dbraw/zinc/88/31/19/584883119.db2.gz NEDZIBWFJYMGEL-OAHLLOKOSA-N 0 0 228.360 4.323 50 30 BIEARN C[C@@H](S)c1ccc(OCc2ccccc2)cc1 ZINC000020476662 590115738 /nfs/dbraw/zinc/11/57/38/590115738.db2.gz IFGHYVJFZJBXLA-GFCCVEGCSA-N 0 0 244.359 4.256 50 30 BIEARN C[C@H](S)c1ccc(OCc2ccccc2)cc1 ZINC000020476663 590115992 /nfs/dbraw/zinc/11/59/92/590115992.db2.gz IFGHYVJFZJBXLA-LBPRGKRZSA-N 0 0 244.359 4.256 50 30 BIEARN N#Cc1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000020553892 388777452 /nfs/dbraw/zinc/77/74/52/388777452.db2.gz CNIPIGLQDBYVPE-UHFFFAOYSA-N 0 0 245.734 4.363 50 30 BIEARN Cc1cc(Cl)ccc1Nc1ccc(C#N)cc1 ZINC000021807027 178068581 /nfs/dbraw/zinc/06/85/81/178068581.db2.gz CAIDMXVMIACSFP-UHFFFAOYSA-N 0 0 242.709 4.264 50 30 BIEARN SCCCCCCOc1ccc(Cl)cc1 ZINC000023115385 343140462 /nfs/dbraw/zinc/14/04/62/343140462.db2.gz HPVNSSLCXASIPJ-UHFFFAOYSA-N 0 0 244.787 4.209 50 30 BIEARN CCCCC#CCCCCCCCC(=O)OC ZINC000025720995 387020575 /nfs/dbraw/zinc/02/05/75/387020575.db2.gz KKPNKVPBWQJZOL-UHFFFAOYSA-N 0 0 238.371 4.084 50 30 BIEARN CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C ZINC000025722230 187254686 /nfs/dbraw/zinc/25/46/86/187254686.db2.gz YBUIAJZFOGJGLJ-SWRJLBSHSA-N 0 0 246.394 4.374 50 30 BIEARN C=C1CC/C=C(\C)CC[C@@H](C(C)C)C(=O)C1 ZINC000028541771 387042051 /nfs/dbraw/zinc/04/20/51/387042051.db2.gz QTFJNWQFKJITEE-CYIWUNGXSA-N 0 0 220.356 4.294 50 30 biogenic,in-vitro BIEARN CC(C)C[C@](C)(C#N)/N=N/[C@@](C)(C#N)CC(C)C ZINC000031333162 343217472 /nfs/dbraw/zinc/21/74/72/343217472.db2.gz WYGWHHGCAGTUCH-RUIRWZRLSA-N 0 0 248.374 4.095 50 30 BIEARN C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C\CC1 ZINC000031356863 372051594 /nfs/dbraw/zinc/05/15/94/372051594.db2.gz GIHNTRQPEMKFKO-WHILTJODSA-N 0 0 218.340 4.214 50 30 in-vitro BIEARN CCC1CCC(c2ccc(C#N)cc2)CC1 ZINC000031494558 168523391 /nfs/dbraw/zinc/52/33/91/168523391.db2.gz BBHJTCADCKZYSO-UHFFFAOYSA-N 0 0 213.324 4.242 50 30 BIEARN Cc1ccc(C(=O)/C=C\C=C/c2ccccc2)cc1 ZINC000031500987 178370063 /nfs/dbraw/zinc/37/00/63/178370063.db2.gz RZQJWYNOZJISEX-OZDSWYPASA-N 0 0 248.325 4.447 50 30 BIEARN O=C(/C=C\c1cccs1)c1ccc(Cl)cc1 ZINC000031852516 411187527 /nfs/dbraw/zinc/18/75/27/411187527.db2.gz JOYGXTIHTHBSOA-FPLPWBNLSA-N 0 0 248.734 4.298 50 30 BIEARN COc1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C ZINC000032255872 372168281 /nfs/dbraw/zinc/16/82/81/372168281.db2.gz KHINRPLPVUIXHM-UHFFFAOYSA-N 0 0 245.366 4.162 50 30 BIEARN O=C(/C=C\c1ccccc1)c1cc2ccccc2o1 ZINC000032265059 641795790 /nfs/dbraw/zinc/79/57/90/641795790.db2.gz WDZFYPFTSPWFFF-KHPPLWFESA-N 0 0 248.281 4.329 50 30 BIEARN C[C@@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O ZINC000032915946 176060893 /nfs/dbraw/zinc/06/08/93/176060893.db2.gz FWDLOXVEAABHRJ-WJEYQPDNSA-N 0 0 234.726 4.113 50 30 BIEARN C[C@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O ZINC000032915948 177069431 /nfs/dbraw/zinc/06/94/31/177069431.db2.gz FWDLOXVEAABHRJ-JMZICWNOSA-N 0 0 234.726 4.113 50 30 BIEARN O=C(/C=C/c1cccs1)/C=C\c1cccs1 ZINC000033290906 181850736 /nfs/dbraw/zinc/85/07/36/181850736.db2.gz IWLDEULFZPGROA-CGXWXWIYSA-N 0 0 246.356 4.105 50 30 BIEARN Cc1ccc(C(=O)/C=C/c2ccccc2)cc1C ZINC000033465768 178368136 /nfs/dbraw/zinc/36/81/36/178368136.db2.gz MFUQZYAITGMJQR-PKNBQFBNSA-N 0 0 236.314 4.200 50 30 BIEARN CC(C)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000033466058 167288285 /nfs/dbraw/zinc/28/82/85/167288285.db2.gz FOSPZRANHBQJPJ-UHFFFAOYSA-N 0 0 237.302 4.012 50 30 BIEARN O=C(/C=C\c1cccc(Cl)c1)c1cccs1 ZINC000033655677 181849811 /nfs/dbraw/zinc/84/98/11/181849811.db2.gz GYNJBYWMEXITPZ-SREVYHEPSA-N 0 0 248.734 4.298 50 30 BIEARN Cc1ccc(C)c(/C=C2/Cc3ccccc3C2=O)c1 ZINC000033748362 642336247 /nfs/dbraw/zinc/33/62/47/642336247.db2.gz YNQJQPIZNKTUCO-WJDWOHSUSA-N 0 0 248.325 4.126 50 30 BIEARN Cc1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1 ZINC000033914248 525961909 /nfs/dbraw/zinc/96/19/09/525961909.db2.gz VFACJAJCQBVGDJ-WDZFZDKYSA-N 0 0 240.277 4.030 50 30 BIEARN Cc1ccc([C@@H](C#N)C2CCCCC2)cc1 ZINC000034305361 178829941 /nfs/dbraw/zinc/82/99/41/178829941.db2.gz LPGDMHZKVSCFBC-HNNXBMFYSA-N 0 0 213.324 4.183 50 30 BIEARN Cc1ccc([C@H](C#N)C2CCCCC2)cc1 ZINC000034305362 178880891 /nfs/dbraw/zinc/88/08/91/178880891.db2.gz LPGDMHZKVSCFBC-OAHLLOKOSA-N 0 0 213.324 4.183 50 30 BIEARN C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1 ZINC000034360982 191969606 /nfs/dbraw/zinc/96/96/06/191969606.db2.gz OWZSHJKGKHTKDS-CZUORRHYSA-N 0 0 248.366 4.022 50 30 BIEARN C=C(/C(=C/OCC)c1ccccc1)C(F)(F)F ZINC000034570828 356702144 /nfs/dbraw/zinc/70/21/44/356702144.db2.gz LCLAHKNLXHCLDM-XFXZXTDPSA-N 0 0 242.240 4.183 50 30 BIEARN C#CCCCCCCCCCCCCCO ZINC000034586464 166124369 /nfs/dbraw/zinc/12/43/69/166124369.db2.gz UFGPGIQISUZXOS-UHFFFAOYSA-N 0 0 224.388 4.293 50 30 BIEARN Cc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)o1 ZINC000034688881 178358361 /nfs/dbraw/zinc/35/83/61/178358361.db2.gz ZRRSPUXOCWAQRT-HJWRWDBZSA-N 0 0 246.693 4.138 50 30 BIEARN N#Cc1ccc(/C=C/C=C\c2ccccc2)cc1 ZINC000034695381 386578635 /nfs/dbraw/zinc/57/86/35/386578635.db2.gz QFXDQBJWKDMWQE-MVTUOISNSA-N 0 0 231.298 4.285 50 30 BIEARN O=C(/C=C/C=C\c1ccccc1)c1cccs1 ZINC000035306389 384035800 /nfs/dbraw/zinc/03/58/00/384035800.db2.gz WDGJTVOZMOYTKN-DHPVUTNOSA-N 0 0 240.327 4.200 50 30 BIEARN C=CCCCCCCCCC[C@@](C)(O)C(C)=O ZINC000036405949 323235828 /nfs/dbraw/zinc/23/58/28/323235828.db2.gz RUHOKTPCMAKIKM-OAHLLOKOSA-N 0 0 240.387 4.023 50 30 BIEARN C=CCCCCCCCCC[C@](C)(O)C(C)=O ZINC000036405950 323235745 /nfs/dbraw/zinc/23/57/45/323235745.db2.gz RUHOKTPCMAKIKM-HNNXBMFYSA-N 0 0 240.387 4.023 50 30 BIEARN N#Cc1ccc(Oc2ccc(Cl)cc2)c(F)c1 ZINC000036886847 188113587 /nfs/dbraw/zinc/11/35/87/188113587.db2.gz SAVHBKZESJHQDD-UHFFFAOYSA-N 0 0 247.656 4.143 50 30 BIEARN N#CC1(c2ccc(Cl)c(Cl)c2)CCCC1 ZINC000036948406 383920462 /nfs/dbraw/zinc/92/04/62/383920462.db2.gz LIPSDVBHSHEGGB-UHFFFAOYSA-N 0 0 240.133 4.329 50 30 BIEARN Cc1cc(C)c([C@@H](C#N)c2ccccc2)c(C)c1 ZINC000037629175 177871068 /nfs/dbraw/zinc/87/10/68/177871068.db2.gz PMVUACUMRBSEJJ-INIZCTEOSA-N 0 0 235.330 4.267 50 30 BIEARN Cc1cc(C)c([C@H](C#N)c2ccccc2)c(C)c1 ZINC000037629177 383989461 /nfs/dbraw/zinc/98/94/61/383989461.db2.gz PMVUACUMRBSEJJ-MRXNPFEDSA-N 0 0 235.330 4.267 50 30 BIEARN C[C@H](S)c1cc(F)c(Cl)cc1Cl ZINC000037735179 343352811 /nfs/dbraw/zinc/35/28/11/343352811.db2.gz SVMHGEDCHQFVEQ-BYPYZUCNSA-N 0 0 225.115 4.123 50 30 BIEARN C[C@@H](S)c1cc(F)c(Cl)cc1Cl ZINC000037735180 364563851 /nfs/dbraw/zinc/56/38/51/364563851.db2.gz SVMHGEDCHQFVEQ-SCSAIBSYSA-N 0 0 225.115 4.123 50 30 BIEARN Cc1cccc(/C=C2/CCc3ccccc3C2=O)c1 ZINC000038155316 179002870 /nfs/dbraw/zinc/00/28/70/179002870.db2.gz BGJTZTAWZAQBGJ-VBKFSLOCSA-N 0 0 248.325 4.208 50 30 BIEARN SCCCCCCCCCCCS ZINC000039212759 205466176 /nfs/dbraw/zinc/46/61/76/205466176.db2.gz ODMTYGIDMVZUER-UHFFFAOYSA-N 0 0 220.447 4.357 50 30 BIEARN Cc1ccccc1[C@H](S)c1ccccc1 ZINC000039647749 641422571 /nfs/dbraw/zinc/42/25/71/641422571.db2.gz BPAXNYHYMGVJPX-CQSZACIVSA-N 0 0 214.333 4.014 50 30 BIEARN Cc1ccccc1[C@@H](S)c1ccccc1 ZINC000039647750 641422657 /nfs/dbraw/zinc/42/26/57/641422657.db2.gz BPAXNYHYMGVJPX-AWEZNQCLSA-N 0 0 214.333 4.014 50 30 BIEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/c1ccccc1 ZINC000039738155 187263712 /nfs/dbraw/zinc/26/37/12/187263712.db2.gz OIQXFRANQVWXJF-RGCHEUQESA-N 0 0 240.346 4.095 50 30 BIEARN C[C@](Cl)(C#N)Cc1cc(Cl)ccc1Cl ZINC000040545825 398028522 /nfs/dbraw/zinc/02/85/22/398028522.db2.gz FDBHZUMYKLTVQM-SNVBAGLBSA-N 0 0 248.540 4.057 50 30 BIEARN C[C@@](Cl)(C#N)Cc1cc(Cl)ccc1Cl ZINC000040545827 176509937 /nfs/dbraw/zinc/50/99/37/176509937.db2.gz FDBHZUMYKLTVQM-JTQLQIEISA-N 0 0 248.540 4.057 50 30 BIEARN N#C[C@H](c1ccc(Cl)cc1)C1CCCC1 ZINC000041233692 181066681 /nfs/dbraw/zinc/06/66/81/181066681.db2.gz PCXHCCAVRJLNSD-ZDUSSCGKSA-N 0 0 219.715 4.137 50 30 BIEARN N#C[C@@H](c1ccc(Cl)cc1)C1CCCC1 ZINC000041233693 181057360 /nfs/dbraw/zinc/05/73/60/181057360.db2.gz PCXHCCAVRJLNSD-CYBMUJFWSA-N 0 0 219.715 4.137 50 30 BIEARN Cc1ccc(-c2ccc(CC#N)cc2)c(C)c1 ZINC000041237917 538975040 /nfs/dbraw/zinc/97/50/40/538975040.db2.gz YSOARYRTHWEGBQ-UHFFFAOYSA-N 0 0 221.303 4.037 50 30 BIEARN N#C[C@H](Cc1ccccc1Cl)c1ccccc1 ZINC000041285940 181063434 /nfs/dbraw/zinc/06/34/34/181063434.db2.gz DNGHUWVJBXVDDU-AWEZNQCLSA-N 0 0 241.721 4.190 50 30 BIEARN N#C[C@@H](Cc1ccccc1Cl)c1ccccc1 ZINC000041285943 181055219 /nfs/dbraw/zinc/05/52/19/181055219.db2.gz DNGHUWVJBXVDDU-CQSZACIVSA-N 0 0 241.721 4.190 50 30 BIEARN N#CCC=C1c2ccccc2CCc2ccccc21 ZINC000043190979 356370804 /nfs/dbraw/zinc/37/08/04/356370804.db2.gz YEBLOAZQUPEKOI-UHFFFAOYSA-N 0 0 245.325 4.131 50 30 BIEARN C=CCC[C@@H](CC=C)OCc1ccccc1 ZINC000043199321 166296139 /nfs/dbraw/zinc/29/61/39/166296139.db2.gz PUHZFRAZJSTTRK-OAHLLOKOSA-N 0 0 216.324 4.114 50 30 BIEARN C=CCC[C@H](CC=C)OCc1ccccc1 ZINC000043199322 166302481 /nfs/dbraw/zinc/30/24/81/166302481.db2.gz PUHZFRAZJSTTRK-HNNXBMFYSA-N 0 0 216.324 4.114 50 30 BIEARN C=C(Cl)Cc1ccc(SCC)cc1 ZINC000043208774 188397256 /nfs/dbraw/zinc/39/72/56/188397256.db2.gz UCTPVWFUEQWFIB-UHFFFAOYSA-N 0 0 212.745 4.094 50 30 BIEARN C=CCc1ccc(Oc2ccccc2)cc1 ZINC000043208776 352630418 /nfs/dbraw/zinc/63/04/18/352630418.db2.gz WJFCDMWSDIGUPN-UHFFFAOYSA-N 0 0 210.276 4.207 50 30 BIEARN CCCCCCCCCCn1ccnc1 ZINC000043300577 520026801 /nfs/dbraw/zinc/02/68/01/520026801.db2.gz PEPIOVUNFZBCIB-UHFFFAOYSA-N 0 0 208.349 4.024 50 30 BIEARN CCCCCCCCc1nc2ccccc2[nH]1 ZINC000043442951 343472453 /nfs/dbraw/zinc/47/24/53/343472453.db2.gz IRMWQHINYNTMNS-UHFFFAOYSA-N 0 0 230.355 4.466 50 30 BIEARN C=CC[C@H](C(=O)SCc1ccccc1)C(C)C ZINC000043763650 387511339 /nfs/dbraw/zinc/51/13/39/387511339.db2.gz FUUDUZWOLLXGFF-AWEZNQCLSA-N 0 0 248.391 4.295 50 30 BIEARN Oc1ccc(/N=C/c2ccccc2)c2ccccc12 ZINC000044124554 183267845 /nfs/dbraw/zinc/26/78/45/183267845.db2.gz ALQDKCIHWXOXBP-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN FC(F)(F)c1ccc(/N=C/c2ccccc2)cc1 ZINC000044125211 180892143 /nfs/dbraw/zinc/89/21/43/180892143.db2.gz ZQQSGFXNCOOJSV-VCHYOVAHSA-N 0 0 249.235 4.456 50 30 BIEARN CSc1ccc(/N=C/c2cccs2)cc1 ZINC000044125238 344536059 /nfs/dbraw/zinc/53/60/59/344536059.db2.gz YMPRCGRVPSYXPU-UKTHLTGXSA-N 0 0 233.361 4.221 50 30 BIEARN CCCSc1ccccc1C1(C#N)CCC1 ZINC000044125487 169341616 /nfs/dbraw/zinc/34/16/16/169341616.db2.gz XHINUPGTBDOWFC-UHFFFAOYSA-N 0 0 231.364 4.134 50 30 BIEARN CC(C)c1cccc(/N=C\c2ccccc2O)c1 ZINC000044835669 411141456 /nfs/dbraw/zinc/14/14/56/411141456.db2.gz OLBFIIRYJHICBE-BOPFTXTBSA-N 0 0 239.318 4.266 50 30 BIEARN Cc1cc(/N=C\c2ccccc2O)ccc1Cl ZINC000044835757 411141396 /nfs/dbraw/zinc/14/13/96/411141396.db2.gz NEIFGPYIVUHZGZ-SXGWCWSVSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1ccc(/C=C\C(=O)c2ccc(C)s2)s1 ZINC000048532163 641691669 /nfs/dbraw/zinc/69/16/69/641691669.db2.gz YRRRBLNAWIBENE-SREVYHEPSA-N 0 0 248.372 4.323 50 30 BIEARN C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C ZINC000049708061 188399747 /nfs/dbraw/zinc/39/97/47/188399747.db2.gz ITYNGVSTWVVPIC-XVIXHAIJSA-N 0 0 204.357 4.271 50 30 endogenous,in-man BIEARN C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C ZINC000049757402 188045930 /nfs/dbraw/zinc/04/59/30/188045930.db2.gz ITYNGVSTWVVPIC-DHGKCCLASA-N 0 0 204.357 4.271 50 30 endogenous,in-man BIEARN Cc1ccc(C#N)c(Sc2ccccc2)c1 ZINC000051598535 178366626 /nfs/dbraw/zinc/36/66/26/178366626.db2.gz ISPCPKAHVMDZMO-UHFFFAOYSA-N 0 0 225.316 4.018 50 30 BIEARN CCCCSc1ccc(Cl)cc1C#N ZINC000052859945 358238200 /nfs/dbraw/zinc/23/82/00/358238200.db2.gz RSLUGBJEQIXOPC-UHFFFAOYSA-N 0 0 225.744 4.104 50 30 BIEARN Cc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 ZINC000057435452 178369540 /nfs/dbraw/zinc/36/95/40/178369540.db2.gz FTPJXMIJLLTCBY-JXMROGBWSA-N 0 0 240.277 4.030 50 30 BIEARN C=C1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C ZINC000057986735 386281835 /nfs/dbraw/zinc/28/18/35/386281835.db2.gz DYLPEFGBWGEFBB-GUIRCDHDSA-N 0 0 204.357 4.415 50 30 biogenic,in-vitro BIEARN C=C1[C@H]2CC[C@@H]3[C@H]2[C@H](C(C)C)CC[C@]13C ZINC000057990140 398105593 /nfs/dbraw/zinc/10/55/93/398105593.db2.gz VOBBUADSYROGAT-VYDRJRHOSA-N 0 0 204.357 4.271 50 30 in-vitro BIEARN CC(C)C(=O)NC1CCC(c2ccccc2)CC1 ZINC000058232046 200657442 /nfs/dbraw/zinc/65/74/42/200657442.db2.gz IBURYGOOMQQIDR-UHFFFAOYSA-N 0 0 245.366 4.325 50 30 BIEARN CCCCCCCCOCc1cccc(N)c1 ZINC000059083070 520040761 /nfs/dbraw/zinc/04/07/61/520040761.db2.gz XEFBWLJBKZJSDY-UHFFFAOYSA-N 0 0 235.371 4.146 50 30 BIEARN C=CCCc1ccccc1-c1ccccc1 ZINC000059189639 166305936 /nfs/dbraw/zinc/30/59/36/166305936.db2.gz IOTSUPCKXFUGPA-UHFFFAOYSA-N 0 0 208.304 4.472 50 30 BIEARN CCCCCCCCC[C@@H]1CCCC(=O)O1 ZINC000059257760 385042501 /nfs/dbraw/zinc/04/25/01/385042501.db2.gz SKQYTJLYRIFFCO-CYBMUJFWSA-N 0 0 226.360 4.223 50 30 endogenous,in-man BIEARN CCCCCCCC/C=C\CCCCO ZINC000059724924 519971498 /nfs/dbraw/zinc/97/14/98/519971498.db2.gz ZYTGEAXLNDKCTI-KTKRTIGZSA-N 0 0 212.377 4.456 50 30 BIEARN C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C ZINC000059778864 386445052 /nfs/dbraw/zinc/44/50/52/386445052.db2.gz DYLPEFGBWGEFBB-OSFYFWSMSA-N 0 0 204.357 4.415 50 30 biogenic,in-vitro BIEARN CCCCCCCCCCCC(N)=S ZINC000059894726 168649539 /nfs/dbraw/zinc/64/95/39/168649539.db2.gz ZFYXIWVLZSNNCG-UHFFFAOYSA-N 0 0 215.406 4.193 50 30 BIEARN N#Cc1cc(Cl)ccc1SC1CCCC1 ZINC000062829626 181086966 /nfs/dbraw/zinc/08/69/66/181086966.db2.gz KASFATLGALONTM-UHFFFAOYSA-N 0 0 237.755 4.246 50 30 BIEARN C=C(Br)Cc1ccc(CCC)cc1 ZINC000063339332 187536284 /nfs/dbraw/zinc/53/62/84/187536284.db2.gz PCXOOGCSPJQTHM-UHFFFAOYSA-N 0 0 239.156 4.090 50 30 BIEARN C=C(Br)Cc1ccc(Cl)c(C)c1 ZINC000063457943 187361932 /nfs/dbraw/zinc/36/19/32/187361932.db2.gz TUSNQPVRYWLEII-UHFFFAOYSA-N 0 0 245.547 4.100 50 30 BIEARN C(#Cc1ccc2ccccc2c1)c1ccccc1 ZINC000067736687 166225335 /nfs/dbraw/zinc/22/53/35/166225335.db2.gz YWYQOEKJHFVGGK-UHFFFAOYSA-N 0 0 228.294 4.240 50 30 BIEARN CCCCCCCCCCCc1cc[n+]([O-])cc1 ZINC000068564935 520017567 /nfs/dbraw/zinc/01/75/67/520017567.db2.gz XDJCLBDFNXCPSG-UHFFFAOYSA-N 0 0 249.398 4.393 50 30 BIEARN CCCCCCCC#Cc1ccc([N+](=O)[O-])cc1 ZINC000068569521 384000197 /nfs/dbraw/zinc/00/01/97/384000197.db2.gz NHICSJQGUBDNET-UHFFFAOYSA-N 0 0 245.322 4.307 50 30 BIEARN N#Cc1ccc(Oc2ccc(F)c(Cl)c2)cc1 ZINC000070168560 188130343 /nfs/dbraw/zinc/13/03/43/188130343.db2.gz AJNPYPSQCNHRGG-UHFFFAOYSA-N 0 0 247.656 4.143 50 30 BIEARN CCCCCCCCCCCC[S@](C)=O ZINC000071295195 187275602 /nfs/dbraw/zinc/27/56/02/187275602.db2.gz CJPDBKNETSCHCH-OAHLLOKOSA-N 0 0 232.433 4.286 50 30 BIEARN CCCCCCCCCCCC[S@@](C)=O ZINC000071295196 398145398 /nfs/dbraw/zinc/14/53/98/398145398.db2.gz CJPDBKNETSCHCH-HNNXBMFYSA-N 0 0 232.433 4.286 50 30 BIEARN C=CCOc1cc(Cl)c(Cl)cc1Cl ZINC000071773241 387114404 /nfs/dbraw/zinc/11/44/04/387114404.db2.gz LFKZFXYGYCWQES-UHFFFAOYSA-N 0 0 237.513 4.212 50 30 BIEARN CC(=O)C1=C(C)[C@H]2C[C@]3(C1)[C@H](C)CC[C@@H]3C2(C)C ZINC000071775432 384178059 /nfs/dbraw/zinc/17/80/59/384178059.db2.gz YBUIAJZFOGJGLJ-GWBBYGMBSA-N 0 0 246.394 4.374 50 30 BIEARN C=C1C(=C)C2c3ccccc3C1c1ccccc12 ZINC000071782923 187359788 /nfs/dbraw/zinc/35/97/88/187359788.db2.gz ADTSKKGHPHDXSC-UHFFFAOYSA-N 0 0 230.310 4.390 50 30 BIEARN C=C1CCC23CCC(=C)C12C1(CC1)CC3 ZINC000071785961 387288552 /nfs/dbraw/zinc/28/85/52/387288552.db2.gz VRXKLRDJTNDOIV-UHFFFAOYSA-N 0 0 200.325 4.233 50 30 BIEARN C=C1CCC23CCC4(CC4)C12C1(CC1)CC3 ZINC000071785962 188016057 /nfs/dbraw/zinc/01/60/57/188016057.db2.gz QAXMEFMXRAFJSC-UHFFFAOYSA-N 0 0 214.352 4.457 50 30 BIEARN C=C1CC[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]12 ZINC000071785981 387288006 /nfs/dbraw/zinc/28/80/06/387288006.db2.gz YZTNUNFLAAHBMK-ABHRYQDASA-N 0 0 204.357 4.415 50 30 BIEARN C=C1CC(C)(C)[C@]23CC=C(C)[C@]12CCC3 ZINC000071786039 187326674 /nfs/dbraw/zinc/32/66/74/187326674.db2.gz GMQILZLTPLJWQQ-LSDHHAIUSA-N 0 0 202.341 4.479 50 30 BIEARN C=C1CC(C)(C)[C@@]23CC=C(C)[C@@]12CCC3 ZINC000071786040 187326261 /nfs/dbraw/zinc/32/62/61/187326261.db2.gz GMQILZLTPLJWQQ-CABCVRRESA-N 0 0 202.341 4.479 50 30 BIEARN C=C1CCC[C@]2(CC[C@@H]3CCCC[C@H]3O2)C1 ZINC000071786743 356374116 /nfs/dbraw/zinc/37/41/16/356374116.db2.gz FWYPYLAMXMWMIY-ZNMIVQPWSA-N 0 0 220.356 4.225 50 30 BIEARN C#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1 ZINC000071786863 323174137 /nfs/dbraw/zinc/17/41/37/323174137.db2.gz WHXDIIFMHKIQIN-UHFFFAOYSA-N 0 0 214.352 4.263 50 30 BIEARN C=C(Br)Cc1ccc(C)c(Cl)c1 ZINC000071789749 188220795 /nfs/dbraw/zinc/22/07/95/188220795.db2.gz NXFQOLKYBMTGQN-UHFFFAOYSA-N 0 0 245.547 4.100 50 30 BIEARN C=C(Cl)Cc1ccc(CCCC)cc1 ZINC000071795049 387114998 /nfs/dbraw/zinc/11/49/98/387114998.db2.gz REHZOZGNBUXYAI-UHFFFAOYSA-N 0 0 208.732 4.324 50 30 BIEARN C=C(C)CCc1ccc(C(C)(C)C)cc1 ZINC000071795053 188047242 /nfs/dbraw/zinc/04/72/42/188047242.db2.gz XYWWCJXJXWNRST-UHFFFAOYSA-N 0 0 202.341 4.493 50 30 BIEARN C=C(Br)CCc1ccc(C)cc1C ZINC000071795060 188221317 /nfs/dbraw/zinc/22/13/17/188221317.db2.gz ODODSGUASPXHKE-UHFFFAOYSA-N 0 0 239.156 4.145 50 30 BIEARN C=C(Br)Cc1ccccc1C(C)C ZINC000071795076 387114450 /nfs/dbraw/zinc/11/44/50/387114450.db2.gz ZCEAKCYYEVETHO-UHFFFAOYSA-N 0 0 239.156 4.261 50 30 BIEARN C=C(Cl)Cc1ccc(C(C)(C)C)cc1 ZINC000071795081 387114167 /nfs/dbraw/zinc/11/41/67/387114167.db2.gz MBZLJDYCOFFKQW-UHFFFAOYSA-N 0 0 208.732 4.279 50 30 BIEARN C=C(Br)Cc1ccc(C(C)C)cc1 ZINC000071795084 387114740 /nfs/dbraw/zinc/11/47/40/387114740.db2.gz IKNDMRNPWPLZPY-UHFFFAOYSA-N 0 0 239.156 4.261 50 30 BIEARN C=CCCc1cc(Cl)ccc1Cl ZINC000071795087 166305974 /nfs/dbraw/zinc/30/59/74/166305974.db2.gz URSIIJHDACKFGY-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Cl)Cc1cc(Cl)ccc1Cl ZINC000071795088 387114604 /nfs/dbraw/zinc/11/46/04/387114604.db2.gz LFRFBDQNQXSJLF-UHFFFAOYSA-N 0 0 221.514 4.288 50 30 BIEARN C=C(C)Cc1ccc(Cl)cc1Cl ZINC000071795092 387114065 /nfs/dbraw/zinc/11/40/65/387114065.db2.gz PVPLZNFWHBSPDP-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Br)CCc1ccc(C)c(C)c1 ZINC000071795101 387114652 /nfs/dbraw/zinc/11/46/52/387114652.db2.gz IKZDVRGUPJNKTI-UHFFFAOYSA-N 0 0 239.156 4.145 50 30 BIEARN C=C(Br)CCc1cc(C)ccc1C ZINC000071795106 188047991 /nfs/dbraw/zinc/04/79/91/188047991.db2.gz PFLVYMITVWFOTB-UHFFFAOYSA-N 0 0 239.156 4.145 50 30 BIEARN C=C(Cl)Cc1cccc(Cl)c1Cl ZINC000071795109 387114776 /nfs/dbraw/zinc/11/47/76/387114776.db2.gz JVBDAKGEMCHEEI-UHFFFAOYSA-N 0 0 221.514 4.288 50 30 BIEARN C=CCCc1ccc(Cl)cc1Cl ZINC000071795113 166306714 /nfs/dbraw/zinc/30/67/14/166306714.db2.gz PSLGFWJSOANONN-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Cl)Cc1ccc(Cl)cc1Cl ZINC000071795114 187533496 /nfs/dbraw/zinc/53/34/96/187533496.db2.gz YGRGDPHCZGUJJC-UHFFFAOYSA-N 0 0 221.514 4.288 50 30 BIEARN C=C(C)Cc1cccc(Cl)c1Cl ZINC000071795115 187359368 /nfs/dbraw/zinc/35/93/68/187359368.db2.gz DQWIETZGVZXJOF-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Br)CCc1cc(C)cc(C)c1 ZINC000071795122 387114931 /nfs/dbraw/zinc/11/49/31/387114931.db2.gz PWJNUIMJMNYNAF-UHFFFAOYSA-N 0 0 239.156 4.145 50 30 BIEARN C=C(C)CCc1ccc(C(F)(F)F)cc1 ZINC000071795142 387114431 /nfs/dbraw/zinc/11/44/31/387114431.db2.gz YOPQPLOCSFDJEG-UHFFFAOYSA-N 0 0 214.230 4.214 50 30 BIEARN C=C(Cl)CCc1ccc(C(F)(F)F)cc1 ZINC000071795143 387114305 /nfs/dbraw/zinc/11/43/05/387114305.db2.gz RCPVXGCOMAVZHT-UHFFFAOYSA-N 0 0 234.648 4.391 50 30 BIEARN C=C(C)CCc1cccc(C(F)(F)F)c1 ZINC000071795144 387115041 /nfs/dbraw/zinc/11/50/41/387115041.db2.gz KHQLWCTYUZDTHV-UHFFFAOYSA-N 0 0 214.230 4.214 50 30 BIEARN C=C(Cl)Cc1ccc(C(F)(F)F)cc1 ZINC000071795146 191839238 /nfs/dbraw/zinc/83/92/38/191839238.db2.gz QKAIMDSOJXHXPT-UHFFFAOYSA-N 0 0 220.621 4.000 50 30 BIEARN C=C(C)Cc1ccccc1-c1ccccc1 ZINC000071795151 387114867 /nfs/dbraw/zinc/11/48/67/387114867.db2.gz RJYAJPAFNXFGNM-UHFFFAOYSA-N 0 0 208.304 4.472 50 30 BIEARN C=C(C)Cc1ccc(-c2ccccc2)cc1 ZINC000071795154 187359541 /nfs/dbraw/zinc/35/95/41/187359541.db2.gz ZRWNOQGLFCGKHV-UHFFFAOYSA-N 0 0 208.304 4.472 50 30 BIEARN C=C(Cl)Cc1ccccc1C(F)(F)F ZINC000071795169 387114177 /nfs/dbraw/zinc/11/41/77/387114177.db2.gz BLMFMJWQXAROJX-UHFFFAOYSA-N 0 0 220.621 4.000 50 30 BIEARN C=C(Cl)CCc1cccc(C(F)(F)F)c1 ZINC000071795171 387114857 /nfs/dbraw/zinc/11/48/57/387114857.db2.gz JNSHAXVPPBZUGC-UHFFFAOYSA-N 0 0 234.648 4.391 50 30 BIEARN C=C(Cl)Cc1cccc(C(F)(F)F)c1 ZINC000071795174 387113858 /nfs/dbraw/zinc/11/38/58/387113858.db2.gz AQKDDNDWESQIEK-UHFFFAOYSA-N 0 0 220.621 4.000 50 30 BIEARN C=C(Cl)Cc1c(C)c(C)cc(C)c1C ZINC000071795182 387115031 /nfs/dbraw/zinc/11/50/31/387115031.db2.gz CYAFXZZYPQLMCC-UHFFFAOYSA-N 0 0 208.732 4.215 50 30 BIEARN C=C(Br)Cc1c(C)cc(C)cc1C ZINC000071795183 387114453 /nfs/dbraw/zinc/11/44/53/387114453.db2.gz KEHOPPVMFMPMHT-UHFFFAOYSA-N 0 0 239.156 4.063 50 30 BIEARN C=C(C)Cc1c(C)c(C)c(C)c(C)c1C ZINC000071795194 387114493 /nfs/dbraw/zinc/11/44/93/387114493.db2.gz QRPAOGHOUWAWKT-UHFFFAOYSA-N 0 0 202.341 4.347 50 30 BIEARN C=CCc1c(C)cc(C(C)(C)C)cc1C ZINC000071795195 387113699 /nfs/dbraw/zinc/11/36/99/387113699.db2.gz CREVEHRNNVVLHE-UHFFFAOYSA-N 0 0 202.341 4.329 50 30 BIEARN C=C(Br)Cc1cc(C)c(C)cc1C ZINC000071795202 387114149 /nfs/dbraw/zinc/11/41/49/387114149.db2.gz QPQIXEPNVOCCSH-UHFFFAOYSA-N 0 0 239.156 4.063 50 30 BIEARN C=C(Cl)CCc1c(F)cccc1Cl ZINC000071795210 387113690 /nfs/dbraw/zinc/11/36/90/387113690.db2.gz VOEGWUVFJJSPQN-UHFFFAOYSA-N 0 0 219.086 4.164 50 30 BIEARN C=C(Br)Cc1c(C)cccc1Cl ZINC000071795214 188402073 /nfs/dbraw/zinc/40/20/73/188402073.db2.gz MJEHRKLVEBDAAT-UHFFFAOYSA-N 0 0 245.547 4.100 50 30 BIEARN C=C(Br)Cc1ccc(Cl)cc1C ZINC000071795225 188047829 /nfs/dbraw/zinc/04/78/29/188047829.db2.gz HGFWWWUGQARFGX-UHFFFAOYSA-N 0 0 245.547 4.100 50 30 BIEARN C=CCCc1cc(Cl)cc(Cl)c1 ZINC000071795239 166306708 /nfs/dbraw/zinc/30/67/08/166306708.db2.gz BXFFIGBTLPTTIA-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Cl)Cc1cc(Cl)cc(Cl)c1 ZINC000071795240 188048050 /nfs/dbraw/zinc/04/80/50/188048050.db2.gz XTSFTVSDTKGLPX-UHFFFAOYSA-N 0 0 221.514 4.288 50 30 BIEARN C=C(C)Cc1cc(Cl)cc(Cl)c1 ZINC000071795242 387114528 /nfs/dbraw/zinc/11/45/28/387114528.db2.gz LANJXFKTRGBTNQ-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Cl)Cc1ccc(Cl)c(Cl)c1 ZINC000071795244 188047418 /nfs/dbraw/zinc/04/74/18/188047418.db2.gz ROWNNEXHKDHFHE-UHFFFAOYSA-N 0 0 221.514 4.288 50 30 BIEARN C=C(C)Cc1ccc(Cl)c(Cl)c1 ZINC000071795246 387114638 /nfs/dbraw/zinc/11/46/38/387114638.db2.gz BYEPUSVEXPCAKZ-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=CCCc1ccc(Cl)c(Cl)c1 ZINC000071795254 166306788 /nfs/dbraw/zinc/30/67/88/166306788.db2.gz QETKIMLDLBSQAG-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(C)Cc1cc(Cl)ccc1Cl ZINC000071795256 191839106 /nfs/dbraw/zinc/83/91/06/191839106.db2.gz NPMWGXYHNXDHJU-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=CCCc1c(Cl)cccc1Cl ZINC000071795261 166305970 /nfs/dbraw/zinc/30/59/70/166305970.db2.gz ZRBPFCPGZWEQLV-UHFFFAOYSA-N 0 0 201.096 4.112 50 30 BIEARN C=C(Br)Cc1cccc2ccccc21 ZINC000071795293 191839018 /nfs/dbraw/zinc/83/90/18/191839018.db2.gz ACVVFAYFCAIJIU-UHFFFAOYSA-N 0 0 247.135 4.291 50 30 BIEARN C=C(Br)Cc1ccc2ccccc2c1 ZINC000071795299 387115037 /nfs/dbraw/zinc/11/50/37/387115037.db2.gz PKHKUBMUPBKZNB-UHFFFAOYSA-N 0 0 247.135 4.291 50 30 BIEARN O=C(/C=C/c1ccccc1)c1sccc1Cl ZINC000072119983 385022656 /nfs/dbraw/zinc/02/26/56/385022656.db2.gz CSJXZOSDBPRGDR-VOTSOKGWSA-N 0 0 248.734 4.298 50 30 BIEARN C#Cc1ccc(-c2ccc(CCC)cc2)cc1 ZINC000072194446 166220206 /nfs/dbraw/zinc/22/02/06/166220206.db2.gz ZBSZCHDBZRCUES-UHFFFAOYSA-N 0 0 220.315 4.287 50 30 BIEARN CCCCCCCCc1ccc(CCO)cc1 ZINC000072400230 491122560 /nfs/dbraw/zinc/12/25/60/491122560.db2.gz BUVAWTAMOZOVNN-UHFFFAOYSA-N 0 0 234.383 4.124 50 30 in-vitro BIEARN CCCC[C@H](CC)C[C@@H](CC)COC[C@@H]1CO1 ZINC000072422470 521180473 /nfs/dbraw/zinc/18/04/73/521180473.db2.gz DNYHBENUJOKOEB-RRFJBIMHSA-N 0 0 242.403 4.035 50 30 BIEARN CCCC[C@H](CC)C[C@H](CC)COC[C@@H]1CO1 ZINC000072422472 521180137 /nfs/dbraw/zinc/18/01/37/521180137.db2.gz DNYHBENUJOKOEB-SOUVJXGZSA-N 0 0 242.403 4.035 50 30 BIEARN Cc1ccc(-c2ccc(C#N)cc2)cc1Cl ZINC000074937805 178323449 /nfs/dbraw/zinc/32/34/49/178323449.db2.gz QWNAUDRHDSTNOA-UHFFFAOYSA-N 0 0 227.694 4.187 50 30 BIEARN Cc1ccc(-c2ccccc2C#N)cc1Cl ZINC000074937811 178327022 /nfs/dbraw/zinc/32/70/22/178327022.db2.gz AAJAXMNFOFJPKC-UHFFFAOYSA-N 0 0 227.694 4.187 50 30 BIEARN Cc1ccc(-c2cccc(C#N)c2)cc1Cl ZINC000074937819 178326825 /nfs/dbraw/zinc/32/68/25/178326825.db2.gz UHBIPJZPCKGXMO-UHFFFAOYSA-N 0 0 227.694 4.187 50 30 BIEARN N#Cc1ccccc1-c1cc(F)cc(Cl)c1 ZINC000074937841 181144225 /nfs/dbraw/zinc/14/42/25/181144225.db2.gz RGSXGTNOWNOBRC-UHFFFAOYSA-N 0 0 231.657 4.018 50 30 BIEARN N#Cc1ccccc1-c1ccc(F)c(Cl)c1 ZINC000074937845 181144146 /nfs/dbraw/zinc/14/41/46/181144146.db2.gz MVUUUJVDXYEMKT-UHFFFAOYSA-N 0 0 231.657 4.018 50 30 BIEARN C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000078015034 188258446 /nfs/dbraw/zinc/25/84/46/188258446.db2.gz RYSLGVZYLQPJQH-UHFFFAOYSA-N 0 0 236.358 4.136 50 30 BIEARN CCCP(=O)(CCC)C(C)(C)C/C(C)=N/O ZINC000080316409 169328871 /nfs/dbraw/zinc/32/88/71/169328871.db2.gz WZWRMIYTEGBTBN-ACCUITESSA-N 0 0 247.319 4.188 50 30 BIEARN Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C#N ZINC000085367380 384938276 /nfs/dbraw/zinc/93/82/76/384938276.db2.gz NDXAQNWMRMTHLT-UHFFFAOYSA-N 0 0 229.367 4.462 50 30 BIEARN N#Cc1ccc(-c2cc(F)cc(Cl)c2)cc1 ZINC000085472208 181094268 /nfs/dbraw/zinc/09/42/68/181094268.db2.gz MIDWMQUVIBOKEL-UHFFFAOYSA-N 0 0 231.657 4.018 50 30 BIEARN N#Cc1cccc(-c2cc(F)cc(Cl)c2)c1 ZINC000085476817 385195825 /nfs/dbraw/zinc/19/58/25/385195825.db2.gz MUESONCCELXLSA-UHFFFAOYSA-N 0 0 231.657 4.018 50 30 BIEARN Cc1ccccc1-c1ccc(C#N)c(Cl)c1 ZINC000085476820 179235255 /nfs/dbraw/zinc/23/52/55/179235255.db2.gz HDLHZNJTQIZTOX-UHFFFAOYSA-N 0 0 227.694 4.187 50 30 BIEARN Cc1ccc(-c2ccc(C#N)c(Cl)c2)cc1F ZINC000085476903 178322569 /nfs/dbraw/zinc/32/25/69/178322569.db2.gz IXGMTTMNUXFKLU-UHFFFAOYSA-N 0 0 245.684 4.326 50 30 BIEARN Cc1ccc(Cl)c(-c2cccc(C#N)c2)c1 ZINC000085477046 385197913 /nfs/dbraw/zinc/19/79/13/385197913.db2.gz QQBHRDQAVTUTHL-UHFFFAOYSA-N 0 0 227.694 4.187 50 30 BIEARN N#Cc1cccc(-c2ccc(F)c(Cl)c2)c1 ZINC000085477113 188143644 /nfs/dbraw/zinc/14/36/44/188143644.db2.gz HSHQJPCMYPHEFP-UHFFFAOYSA-N 0 0 231.657 4.018 50 30 BIEARN CSc1ccc(-c2ccc(C#N)c(F)c2)cc1 ZINC000085477279 191008700 /nfs/dbraw/zinc/00/87/00/191008700.db2.gz WSYKTWQDJFYUPX-UHFFFAOYSA-N 0 0 243.306 4.086 50 30 BIEARN Cc1ccc(Cl)c(-c2ccc(C#N)c(F)c2)c1 ZINC000085477305 188143392 /nfs/dbraw/zinc/14/33/92/188143392.db2.gz SSQHGSWBIBVSGZ-UHFFFAOYSA-N 0 0 245.684 4.326 50 30 BIEARN CCCCCCCCc1ccc(CO)cc1 ZINC000085548070 398288495 /nfs/dbraw/zinc/28/84/95/398288495.db2.gz BDMUFYDWKAAASP-UHFFFAOYSA-N 0 0 220.356 4.082 50 30 BIEARN C=C(Cl)CCCc1cccc(Cl)c1 ZINC000085650648 388092493 /nfs/dbraw/zinc/09/24/93/388092493.db2.gz CSCGUIQGNNYITO-UHFFFAOYSA-N 0 0 215.123 4.415 50 30 BIEARN C=C(Cl)CCCc1ccc(Cl)cc1 ZINC000085650651 188270686 /nfs/dbraw/zinc/27/06/86/188270686.db2.gz GDOVBVPVMDEZSQ-UHFFFAOYSA-N 0 0 215.123 4.415 50 30 BIEARN C=C(Br)CCCc1ccccc1C ZINC000085650655 200931204 /nfs/dbraw/zinc/93/12/04/200931204.db2.gz HXOIOIJKSOXRMB-UHFFFAOYSA-N 0 0 239.156 4.226 50 30 BIEARN C=C(Br)CCCc1cccc(C)c1 ZINC000085650659 388092037 /nfs/dbraw/zinc/09/20/37/388092037.db2.gz TWCJUCJXMRAQEN-UHFFFAOYSA-N 0 0 239.156 4.226 50 30 BIEARN C=C(Br)CCCc1ccc(C)cc1 ZINC000085650663 388092613 /nfs/dbraw/zinc/09/26/13/388092613.db2.gz WCLKVAFPVSVWBQ-UHFFFAOYSA-N 0 0 239.156 4.226 50 30 BIEARN C=C(C)CCCc1cc(F)cc(Cl)c1 ZINC000085650678 388091963 /nfs/dbraw/zinc/09/19/63/388091963.db2.gz ZNSVSGYDYYOPEU-UHFFFAOYSA-N 0 0 212.695 4.378 50 30 BIEARN C=C(Br)CCCc1cccc(F)c1 ZINC000085650685 388091894 /nfs/dbraw/zinc/09/18/94/388091894.db2.gz WYWSMYGGHBMJIW-UHFFFAOYSA-N 0 0 243.119 4.057 50 30 BIEARN C=C(Br)CCCc1ccc(F)cc1 ZINC000085650689 188451520 /nfs/dbraw/zinc/45/15/20/188451520.db2.gz YFIBWWWKAXFSHA-UHFFFAOYSA-N 0 0 243.119 4.057 50 30 BIEARN C=C(Cl)Cc1cccc2ccccc21 ZINC000085650731 188451610 /nfs/dbraw/zinc/45/16/10/188451610.db2.gz ZGTGDTFTHVTCJB-UHFFFAOYSA-N 0 0 202.684 4.135 50 30 BIEARN C=C(Cl)Cc1ccc2ccccc2c1 ZINC000085650733 388092192 /nfs/dbraw/zinc/09/21/92/388092192.db2.gz GGDYBDFCBZZOKK-UHFFFAOYSA-N 0 0 202.684 4.135 50 30 BIEARN CCCCCCCCC[C@H]1CCCC(=O)O1 ZINC000085913296 384974683 /nfs/dbraw/zinc/97/46/83/384974683.db2.gz SKQYTJLYRIFFCO-ZDUSSCGKSA-N 0 0 226.360 4.223 50 30 endogenous,in-man BIEARN N#CCCCCSc1ccnc2ccccc21 ZINC000089866676 188317978 /nfs/dbraw/zinc/31/79/78/188317978.db2.gz JUWBDVWOATZRDS-UHFFFAOYSA-N 0 0 242.347 4.021 50 30 BIEARN Cc1c(Cl)cccc1/N=C/c1cccs1 ZINC000095082142 384358555 /nfs/dbraw/zinc/35/85/55/384358555.db2.gz UYDAJRXNPWWUJI-RIYZIHGNSA-N 0 0 235.739 4.461 50 30 BIEARN C=CCSc1nc(Cl)cc2ccccc21 ZINC000095099990 187535028 /nfs/dbraw/zinc/53/50/28/187535028.db2.gz HKXMBNDAHBPJCI-UHFFFAOYSA-N 0 0 235.739 4.166 50 30 BIEARN N#CCC1(SCc2ccccc2)CCCC1 ZINC000095348231 384372684 /nfs/dbraw/zinc/37/26/84/384372684.db2.gz WOLKPGOJUKLJGS-UHFFFAOYSA-N 0 0 231.364 4.146 50 30 BIEARN C=CCn1c2ccccc2nc1C1CCCCC1 ZINC000095349712 188223631 /nfs/dbraw/zinc/22/36/31/188223631.db2.gz GFBOCGNICQXUPK-UHFFFAOYSA-N 0 0 240.350 4.270 50 30 BIEARN Cc1ccc(/N=C\c2ccccc2O)cc1Cl ZINC000095481360 178360129 /nfs/dbraw/zinc/36/01/29/178360129.db2.gz UAXRVVVUIYPSRP-SXGWCWSVSA-N 0 0 245.709 4.105 50 30 BIEARN N#Cc1ccc(-c2cc(F)cc(Cl)c2)cc1F ZINC000095495650 181093996 /nfs/dbraw/zinc/09/39/96/181093996.db2.gz MPJNVEFLEXQGET-UHFFFAOYSA-N 0 0 249.647 4.157 50 30 BIEARN O=C(/C=C1\CC=CS1)c1ccc(Cl)cc1 ZINC000095616611 384382875 /nfs/dbraw/zinc/38/28/75/384382875.db2.gz MPQDKYRXBREZOR-DHZHZOJOSA-N 0 0 236.723 4.057 50 30 BIEARN CCCCCCCCC[C@@H](O)C(F)(F)F ZINC000095676558 384388763 /nfs/dbraw/zinc/38/87/63/384388763.db2.gz FBHJYJKWINPBSZ-SNVBAGLBSA-N 0 0 226.282 4.050 50 30 BIEARN CCCCCC/C=C\CCCC(=O)OCC ZINC000095676815 188146451 /nfs/dbraw/zinc/14/64/51/188146451.db2.gz LYMJBMIYQMVCCY-KTKRTIGZSA-N 0 0 226.360 4.246 50 30 BIEARN N#CC1(c2cc(Cl)ccc2Cl)CCCC1 ZINC000095882047 181030684 /nfs/dbraw/zinc/03/06/84/181030684.db2.gz ZEPPSIVTTCKELV-UHFFFAOYSA-N 0 0 240.133 4.329 50 30 BIEARN Oc1ccccc1/C=N/c1cccc2ccccc21 ZINC000095919529 183300763 /nfs/dbraw/zinc/30/07/63/183300763.db2.gz SOJUPXWRMKYNLZ-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN Cc1ccc(C(=O)/C=C\c2cccc(F)c2)cc1 ZINC000096297668 178370830 /nfs/dbraw/zinc/37/08/30/178370830.db2.gz FTPJXMIJLLTCBY-YFHOEESVSA-N 0 0 240.277 4.030 50 30 BIEARN Oc1ccc2ccccc2c1/C=N/c1ccccc1 ZINC000096809690 183284177 /nfs/dbraw/zinc/28/41/77/183284177.db2.gz MUFLFHJOVXSNBI-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN Fc1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000096835912 384480296 /nfs/dbraw/zinc/48/02/96/384480296.db2.gz OPIWCWJBWSGFJD-CXUHLZMHSA-N 0 0 233.673 4.230 50 30 BIEARN Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)o1 ZINC000096920964 178370840 /nfs/dbraw/zinc/37/08/40/178370840.db2.gz JDYKOSMIPJOGOL-YVMONPNESA-N 0 0 246.693 4.138 50 30 BIEARN Cc1ccc(C(=O)/C=C\c2ccccc2Cl)o1 ZINC000096930419 178370556 /nfs/dbraw/zinc/37/05/56/178370556.db2.gz SDCALMFZOQVOKD-FPLPWBNLSA-N 0 0 246.693 4.138 50 30 BIEARN O=C(/C=C\c1ccc(Cl)s1)c1ccccc1 ZINC000096939501 181848653 /nfs/dbraw/zinc/84/86/53/181848653.db2.gz ZXRBESPZRLZMTO-VURMDHGXSA-N 0 0 248.734 4.298 50 30 BIEARN Cc1ccc(/C=C\C(=O)c2cccs2)cc1C ZINC000097475334 178358066 /nfs/dbraw/zinc/35/80/66/178358066.db2.gz PMQQENWTMIZVFN-FPLPWBNLSA-N 0 0 242.343 4.261 50 30 BIEARN CCCCCCCCC(=O)Nc1ccc(C)cn1 ZINC000097941751 188148438 /nfs/dbraw/zinc/14/84/38/188148438.db2.gz SHSOYONNLUTHLO-UHFFFAOYSA-N 0 0 248.370 4.079 50 30 BIEARN C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@@H]3C)C2(C)C ZINC000098045375 187923944 /nfs/dbraw/zinc/92/39/44/187923944.db2.gz ITYNGVSTWVVPIC-ODXJTPSBSA-N 0 0 204.357 4.271 50 30 endogenous,in-man BIEARN C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H](C)CC[C@H]13)C2(C)C ZINC000098045376 574417199 /nfs/dbraw/zinc/41/71/99/574417199.db2.gz ITYNGVSTWVVPIC-RYMFRWLXSA-N 0 0 204.357 4.271 50 30 endogenous,in-man BIEARN C=C[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003436 188534871 /nfs/dbraw/zinc/53/48/71/188534871.db2.gz JHXJAWXZLWDDED-XBXGTLAGSA-N 0 0 211.308 4.018 50 30 BIEARN Cc1c(Cl)cccc1/N=C/c1ccccc1O ZINC000100003821 177600160 /nfs/dbraw/zinc/60/01/60/177600160.db2.gz VBDFQHGTRKWGLZ-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN CC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003985 171042599 /nfs/dbraw/zinc/04/25/99/171042599.db2.gz BBHJTCADCKZYSO-XBXGTLAGSA-N 0 0 213.324 4.242 50 30 BIEARN Cc1ccsc1/C=N/c1ccc(C)c(C)c1 ZINC000100004984 178360440 /nfs/dbraw/zinc/36/04/40/178360440.db2.gz FYRBWATZKJFTRA-OQLLNIDSSA-N 0 0 229.348 4.424 50 30 BIEARN C(=CNc1ccccc1)C=Nc1ccccc1 ZINC000100009288 166225885 /nfs/dbraw/zinc/22/58/85/166225885.db2.gz ZFYNTCNECVPHDZ-LYXWDPSCSA-N 0 0 222.291 4.015 50 30 BIEARN C=CC(=O)NCCCCCCCCCCCC ZINC000100009361 384608873 /nfs/dbraw/zinc/60/88/73/384608873.db2.gz XQPVIMDDIXCFFS-UHFFFAOYSA-N 0 0 239.403 4.210 50 30 BIEARN C/C(=N\O)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000100022381 384611379 /nfs/dbraw/zinc/61/13/79/384611379.db2.gz GTSIYLVKCYDJHQ-GZTJUZNOSA-N 0 0 245.366 4.234 50 30 BIEARN COc1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000100034326 175049072 /nfs/dbraw/zinc/04/90/72/175049072.db2.gz WREIZRNCBYSYQW-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN CCCCCCCC[P@H](=O)c1ccccc1 ZINC000100034451 520047445 /nfs/dbraw/zinc/04/74/45/520047445.db2.gz PFDBMSJWGGGUTA-UHFFFAOYSA-N 0 0 238.311 4.232 50 30 BIEARN Cc1cc(/N=C/c2ccccc2O)ccc1Cl ZINC000100037311 384611061 /nfs/dbraw/zinc/61/10/61/384611061.db2.gz NEIFGPYIVUHZGZ-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN Cc1ccc(Cl)cc1/N=C/c1ccccc1O ZINC000100037342 384610777 /nfs/dbraw/zinc/61/07/77/384610777.db2.gz XIMATYDWNQNCNW-CXUHLZMHSA-N 0 0 245.709 4.105 50 30 BIEARN Clc1ccc(/N=C/c2cccs2)cc1 ZINC000100039071 384610529 /nfs/dbraw/zinc/61/05/29/384610529.db2.gz SEJGFKXSPGDMJQ-MDWZMJQESA-N 0 0 221.712 4.152 50 30 BIEARN Cc1ccc(/N=C/c2ccc(F)cc2)cc1C ZINC000100042064 178359484 /nfs/dbraw/zinc/35/94/84/178359484.db2.gz HBEHYGAVDFVSNN-LICLKQGHSA-N 0 0 227.282 4.193 50 30 BIEARN CCCCCCCOc1cccc(NC)c1 ZINC000100042711 384613115 /nfs/dbraw/zinc/61/31/15/384613115.db2.gz OHAHFVKSRNRRGV-UHFFFAOYSA-N 0 0 221.344 4.078 50 30 BIEARN C(\C/C=N/c1ccccc1)=N/c1ccccc1 ZINC000100053502 384612785 /nfs/dbraw/zinc/61/27/85/384612785.db2.gz FPKDDRIXOSMQPI-UNZYHPAISA-N 0 0 222.291 4.182 50 30 BIEARN C/C(CC(=O)c1ccccc1)=N\c1ccccc1 ZINC000100059246 384614775 /nfs/dbraw/zinc/61/47/75/384614775.db2.gz OUILAXKWRISQKY-GHRIWEEISA-N 0 0 237.302 4.052 50 30 BIEARN COc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000100066037 175049568 /nfs/dbraw/zinc/04/95/68/175049568.db2.gz LSBFMYAAXUQSLF-MHWRWJLKSA-N 0 0 245.709 4.099 50 30 BIEARN CCCCCCCOc1cccc(F)c1F ZINC000100066966 520064126 /nfs/dbraw/zinc/06/41/26/520064126.db2.gz DTLNCGIPFFKTFC-UHFFFAOYSA-N 0 0 228.282 4.314 50 30 BIEARN CCCCCCCCC(=O)c1ccccn1 ZINC000100071107 519974725 /nfs/dbraw/zinc/97/47/25/519974725.db2.gz MBWBQWMBPVFJCV-UHFFFAOYSA-N 0 0 219.328 4.015 50 30 BIEARN CCCCCCCCCC(=O)c1ccccn1 ZINC000100071111 519979307 /nfs/dbraw/zinc/97/93/07/519979307.db2.gz CYSGXUQRIQAJNP-UHFFFAOYSA-N 0 0 233.355 4.405 50 30 BIEARN Cc1cc(/N=C/c2ccccc2F)ccc1F ZINC000100106899 177700729 /nfs/dbraw/zinc/70/07/29/177700729.db2.gz GNOLDFXGVKRWGR-RQZCQDPDSA-N 0 0 231.245 4.024 50 30 BIEARN Cc1ccc(/C=N/c2ccc(F)cc2F)cc1 ZINC000100141125 187629723 /nfs/dbraw/zinc/62/97/23/187629723.db2.gz SOTQESSWSDIJOW-RQZCQDPDSA-N 0 0 231.245 4.024 50 30 BIEARN CC(C)=C1C/C=C(/C)CCC=C(C)CC1=O ZINC000100152349 219841893 /nfs/dbraw/zinc/84/18/93/219841893.db2.gz CAULGCQHVOVVRN-SVGXSMIJSA-N 0 0 218.340 4.359 50 30 biogenic,in-vitro BIEARN CCCCCCCCCCSCCCO ZINC000100245871 168649823 /nfs/dbraw/zinc/64/98/23/168649823.db2.gz QQHJYSKXGMEZIM-UHFFFAOYSA-N 0 0 232.433 4.243 50 30 BIEARN FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 ZINC000100255926 384627911 /nfs/dbraw/zinc/62/79/11/384627911.db2.gz IEYMEGFOTMMUIJ-VCHYOVAHSA-N 0 0 249.235 4.456 50 30 BIEARN CCCCCCCCc1ccc(C(=O)OC)cc1 ZINC000100266921 188149652 /nfs/dbraw/zinc/14/96/52/188149652.db2.gz NKSKNAWLKUQLNY-UHFFFAOYSA-N 0 0 248.366 4.376 50 30 BIEARN Oc1ccccc1/C=N/c1ccc2ccccc2c1 ZINC000100287990 183299556 /nfs/dbraw/zinc/29/95/56/183299556.db2.gz FLUBOKFZUHGTFP-LDADJPATSA-N 0 0 247.297 4.296 50 30 BIEARN CCCCCCCCCn1nc(C)cc1C ZINC000100291909 520033733 /nfs/dbraw/zinc/03/37/33/520033733.db2.gz LPNJJEDITSYXDK-UHFFFAOYSA-N 0 0 222.376 4.251 50 30 BIEARN CCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297229 519969243 /nfs/dbraw/zinc/96/92/43/519969243.db2.gz PIJYFWMNSPVEJG-UHFFFAOYSA-N 0 0 239.746 4.278 50 30 BIEARN CCCCCCCCCCC(=O)c1ncco1 ZINC000100300536 519981130 /nfs/dbraw/zinc/98/11/30/519981130.db2.gz ZXRINHMDCFEPIR-UHFFFAOYSA-N 0 0 237.343 4.388 50 30 BIEARN CCCCCCCCCC[C@@H]1CCOC1=O ZINC000100302279 520025259 /nfs/dbraw/zinc/02/52/59/520025259.db2.gz KYJJUDFDEQLXEA-CYBMUJFWSA-N 0 0 226.360 4.080 50 30 BIEARN CCCCCCCCCC[C@H]1CCOC1=O ZINC000100302281 520026459 /nfs/dbraw/zinc/02/64/59/520026459.db2.gz KYJJUDFDEQLXEA-ZDUSSCGKSA-N 0 0 226.360 4.080 50 30 BIEARN CC(C)=CCC/C(C)=C/CC/C(C)=N/O ZINC000100310256 188335017 /nfs/dbraw/zinc/33/50/17/188335017.db2.gz BFBMAYWZMKDZFY-KAQIVPQOSA-N 0 0 209.333 4.309 50 30 BIEARN CCCCCCCCCCNC(=O)C(C)(C)C ZINC000100312041 384633190 /nfs/dbraw/zinc/63/31/90/384633190.db2.gz MZEYWOFWSNFHEF-UHFFFAOYSA-N 0 0 241.419 4.289 50 30 BIEARN Clc1ccc(/N=C/c2ccccc2)cc1 ZINC000100359650 384321357 /nfs/dbraw/zinc/32/13/57/384321357.db2.gz NWCAQYVAHZWHIO-XNTDXEJSSA-N 0 0 215.683 4.091 50 30 BIEARN CC(C)=C1CC[C@@H](C)/C(=C\c2ccccc2)C1=O ZINC000100364280 191063014 /nfs/dbraw/zinc/06/30/14/191063014.db2.gz JWNCZXHFZOKMGP-KWWJGWKXSA-N 0 0 240.346 4.405 50 30 BIEARN CC(C)=C1CC[C@H](C)/C(=C\c2ccccc2)C1=O ZINC000100364286 187290671 /nfs/dbraw/zinc/29/06/71/187290671.db2.gz JWNCZXHFZOKMGP-XDUBLRSXSA-N 0 0 240.346 4.405 50 30 BIEARN N#Cc1ccsc1/N=C/c1ccccc1Cl ZINC000100390272 181160074 /nfs/dbraw/zinc/16/00/74/181160074.db2.gz PHZRGKAPUIZWKE-OVCLIPMQSA-N 0 0 246.722 4.024 50 30 BIEARN Clc1ccc(/N=C\c2ccco2)c(Cl)c1 ZINC000100393221 384637842 /nfs/dbraw/zinc/63/78/42/384637842.db2.gz MIZWEEUKKGDJQI-AUWJEWJLSA-N 0 0 240.089 4.337 50 30 BIEARN CCCCCCCCC/C(=N\O)c1ccccn1 ZINC000100400721 519975015 /nfs/dbraw/zinc/97/50/15/519975015.db2.gz BQLQVZJEOAXVOR-BMRADRMJSA-N 0 0 248.370 4.401 50 30 BIEARN Fc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000100413110 384640494 /nfs/dbraw/zinc/64/04/94/384640494.db2.gz ATANUIRVTSYJNM-CXUHLZMHSA-N 0 0 233.673 4.230 50 30 BIEARN Cc1ccc(/N=C\c2ccc3ccccc3n2)cc1 ZINC000100482905 178359692 /nfs/dbraw/zinc/35/96/92/178359692.db2.gz LNKUZZWFLMBFDA-PDGQHHTCSA-N 0 0 246.313 4.294 50 30 BIEARN CCCCCCCCc1ccc(/C=N/O)cc1 ZINC000100667941 385237837 /nfs/dbraw/zinc/23/78/37/385237837.db2.gz KMDGRFHBNQSIHN-DTQAZKPQSA-N 0 0 233.355 4.398 50 30 BIEARN C[C@@H]1CCCCCCCCCC/C1=N/O ZINC000100688005 384651167 /nfs/dbraw/zinc/65/11/67/384651167.db2.gz XHHRMBHPSXVEBN-HUTFPVNGSA-N 0 0 211.349 4.367 50 30 BIEARN C[C@H]1CCCCCCCCCC/C1=N/O ZINC000100688009 187290927 /nfs/dbraw/zinc/29/09/27/187290927.db2.gz XHHRMBHPSXVEBN-JOLOJFPGSA-N 0 0 211.349 4.367 50 30 BIEARN CCCCCCCCCCCCNC(=O)CC ZINC000100700785 168649554 /nfs/dbraw/zinc/64/95/54/168649554.db2.gz URMJLBKGJTXVGC-UHFFFAOYSA-N 0 0 241.419 4.434 50 30 BIEARN CCCCCCCc1ccc(/C(C)=N\O)cc1 ZINC000100706994 168660227 /nfs/dbraw/zinc/66/02/27/168660227.db2.gz CQPUGQOEIWWXIY-SSZFMOIBSA-N 0 0 233.355 4.398 50 30 BIEARN CC(C)=CCCC1=CC[C@H](/C(C)=N/O)CC1 ZINC000100741665 188158888 /nfs/dbraw/zinc/15/88/88/188158888.db2.gz XQJQANVTFLIWRG-YEQVNJDRSA-N 0 0 221.344 4.309 50 30 BIEARN 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