smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)NC(=O)C12CC3C[C@H](C1)CC[C@@H](C3)C2 ZINC000000236431 166611702 /nfs/dbraw/zinc/61/17/02/166611702.db2.gz GQVAVCMUBAPBDP-ZAQWFSBCSA-N 0 0 249.398 3.508 1 0 BHAFRN CC1[C@H]2Oc3ccccc3[C@@H]1Oc1ccccc12 ZINC000000341694 168191979 /nfs/dbraw/zinc/19/19/79/168191979.db2.gz LOQYRSWVFIUHMT-HZPDHXFCSA-N 0 0 238.286 3.890 1 0 BHAFRN Clc1nc(-c2ccccn2)cc2ccccc21 ZINC000000378265 180601241 /nfs/dbraw/zinc/60/12/41/180601241.db2.gz GHWUQXJMRBYBND-UHFFFAOYSA-N 0 0 240.693 3.950 1 0 BHAFRN O=C(Nc1ccccc1)[C@H]1[C@@H]2C=CCCCC[C@H]12 ZINC000000451549 182377359 /nfs/dbraw/zinc/37/73/59/182377359.db2.gz QAUWUDWLPNVUBH-ILXRZTDVSA-N 0 0 241.334 3.618 1 0 BHAFRN CC1=C2C/C=C(\C)CC/C=C(\C)C[C@H]2OC1=O ZINC000000898575 560179232 /nfs/dbraw/zinc/17/92/32/560179232.db2.gz SLGKCOCDZZQQLY-SKJLMIICSA-N 0 0 232.323 3.695 1 0 in-vitro BHAFRN C/C1=C\Cc2cc(ccc2O)OC/C(C)=C/CC1 ZINC000000899549 560179344 /nfs/dbraw/zinc/17/93/44/560179344.db2.gz BSXTWYDVYNXVHH-YKNDAMCPSA-N 0 0 244.334 4.000 1 0 biogenic,in-vitro BHAFRN CC1CCCP(=O)(c2ccccc2)CCC1 ZINC000001613071 168169062 /nfs/dbraw/zinc/16/90/62/168169062.db2.gz VOPHGYBVMMWOPG-UHFFFAOYSA-N 0 0 236.295 3.885 1 0 BHAFRN CC(C)COC1Sc2ccccc2S1 ZINC000001617254 167022587 /nfs/dbraw/zinc/02/25/87/167022587.db2.gz RIFYIHGDUGGDSN-UHFFFAOYSA-N 0 0 226.366 3.841 1 0 BHAFRN CC1=C(Cl)C=C[P@@](=O)(OC(C)C)C1 ZINC000001625785 168087769 /nfs/dbraw/zinc/08/77/69/168087769.db2.gz QFSZGOPFUCXBAQ-CYBMUJFWSA-N 0 0 220.636 3.730 1 0 BHAFRN CCCO[P@@]1(=O)C=CC(Cl)=C(C)C1 ZINC000001629077 169313270 /nfs/dbraw/zinc/31/32/70/169313270.db2.gz FJRUJMZGGYRQBK-ZDUSSCGKSA-N 0 0 220.636 3.731 1 0 BHAFRN COc1ccc(N(C)Sc2ccccc2)cc1 ZINC000001634518 175136285 /nfs/dbraw/zinc/13/62/85/175136285.db2.gz PWKYFGITWBBXDR-UHFFFAOYSA-N 0 0 245.347 3.839 1 0 BHAFRN CC1(C)C[C@@]2(C)C[C@@H]1C[C@@]2(O)c1ccccc1 ZINC000001635157 188273923 /nfs/dbraw/zinc/27/39/23/188273923.db2.gz KQZKZBLFKVGKCX-FVQBIDKESA-N 0 0 230.351 3.720 1 0 BHAFRN Cc1nc(N(C(C)C)C(C)C)c(C(C)C)o1 ZINC000001645092 179994281 /nfs/dbraw/zinc/99/42/81/179994281.db2.gz HOYWZYAVWHZQRU-UHFFFAOYSA-N 0 0 224.348 3.730 1 0 BHAFRN COc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2 ZINC000001651443 175206008 /nfs/dbraw/zinc/20/60/08/175206008.db2.gz CVNAOQQKBZSDEJ-UHFFFAOYSA-N 0 0 249.313 3.942 1 0 BHAFRN COc1ccccc1-c1nc2ccc(C)cc2o1 ZINC000001659654 175311063 /nfs/dbraw/zinc/31/10/63/175311063.db2.gz OPGQRMYQBSPFMU-UHFFFAOYSA-N 0 0 239.274 3.812 1 0 BHAFRN CCCCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000001850787 574411616 /nfs/dbraw/zinc/41/16/16/574411616.db2.gz ILUAVCBOWYHFAI-SLEUVZQESA-N 0 0 238.371 3.935 1 0 endogenous,in-man BHAFRN CCCCC/C(=C/c1ccccc1)COC=O ZINC000001850796 168631460 /nfs/dbraw/zinc/63/14/60/168631460.db2.gz AWNFWGNFOOJDNO-PTNGSMBKSA-N 0 0 232.323 3.823 1 0 endogenous,in-man BHAFRN Oc1cccc(-c2cc(=S)ss2)c1 ZINC000001864976 183286033 /nfs/dbraw/zinc/28/60/33/183286033.db2.gz MITFPFXXJMTHIE-UHFFFAOYSA-N 0 0 226.347 3.912 1 0 BHAFRN Nc1ccc(-c2cssc2=S)cc1 ZINC000001864977 181695573 /nfs/dbraw/zinc/69/55/73/181695573.db2.gz UXARPYFFIYEWHB-UHFFFAOYSA-N 0 0 225.363 3.788 1 0 BHAFRN CCC[C@H]1O[C@H](c2ccco2)OC[C@@H]1CC ZINC000001874329 169539554 /nfs/dbraw/zinc/53/95/54/169539554.db2.gz OUGLWZHYCRWZCQ-DMDPSCGWSA-N 0 0 224.300 3.520 1 0 BHAFRN C[C@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O ZINC000002555248 290791362 /nfs/dbraw/zinc/79/13/62/290791362.db2.gz SVURIXNDRWRAFU-OBORUHMCSA-N 0 0 222.372 3.610 1 0 biogenic,in-vitro BHAFRN CC1(C)C[C@@H]2[C@H](C1)[C@@]1(C)CCC[C@]2(C)C1O ZINC000002573806 571683180 /nfs/dbraw/zinc/68/31/80/571683180.db2.gz MJYUBUQHKCAJQR-YABAYLBRSA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN C/C1=C\CCC(=O)[C@H]2CC(C)(C)[C@H]2CC1 ZINC000003171715 560188702 /nfs/dbraw/zinc/18/87/02/560188702.db2.gz MBZBBVTYLUNZPJ-AMYKANGRSA-N 0 0 206.329 3.738 1 0 in-vitro BHAFRN C/C1=C\CCC(=O)[C@@H]2CC(C)(C)[C@H]2CC1 ZINC000003171718 560188704 /nfs/dbraw/zinc/18/87/04/560188704.db2.gz MBZBBVTYLUNZPJ-SRXIBPRUSA-N 0 0 206.329 3.738 1 0 in-vitro BHAFRN C/C1=C\CCC(=O)[C@@H]2CC(C)(C)[C@@H]2CC1 ZINC000003171719 187927652 /nfs/dbraw/zinc/92/76/52/187927652.db2.gz MBZBBVTYLUNZPJ-VDUSXYPOSA-N 0 0 206.329 3.738 1 0 in-vitro BHAFRN C[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C ZINC000003994501 177207041 /nfs/dbraw/zinc/20/70/41/177207041.db2.gz KHINYKJYBNWSSP-IAGXKZSMSA-N 0 0 220.356 3.674 1 0 BHAFRN CC1=C[C@@H](C)[C@H](C2OCC(C)(C)CO2)[C@H](C)C1 ZINC000004094058 168125150 /nfs/dbraw/zinc/12/51/50/168125150.db2.gz LBGGUVCPIQFOJE-UPJWGTAASA-N 0 0 238.371 3.624 1 0 BHAFRN CC1=C[C@@H](C)[C@H](C2OCC(C)(C)CO2)[C@@H](C)C1 ZINC000004094059 168125085 /nfs/dbraw/zinc/12/50/85/168125085.db2.gz LBGGUVCPIQFOJE-AGIUHOORSA-N 0 0 238.371 3.624 1 0 BHAFRN C[C@H]1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12 ZINC000005004250 177144641 /nfs/dbraw/zinc/14/46/41/177144641.db2.gz YJHVMPKSUPGGPZ-KYEXWDHISA-N 0 0 224.388 4.000 1 0 BHAFRN CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CO ZINC000005063142 168121219 /nfs/dbraw/zinc/12/12/19/168121219.db2.gz HMWSKUKBAWWOJL-VNHYZAJKSA-N 0 0 222.372 3.778 1 0 in-vitro BHAFRN CC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CO ZINC000005063143 168121566 /nfs/dbraw/zinc/12/15/66/168121566.db2.gz HMWSKUKBAWWOJL-IPYPFGDCSA-N 0 0 222.372 3.778 1 0 in-vitro BHAFRN O=C(Nc1ccccc1)[C@H]1[C@H]2C=CCCCC[C@H]21 ZINC000005101741 182377267 /nfs/dbraw/zinc/37/72/67/182377267.db2.gz QAUWUDWLPNVUBH-ZNMIVQPWSA-N 0 0 241.334 3.618 1 0 BHAFRN CC1=Nc2ccccc2N[C@H](c2ccoc2)C1 ZINC000005499102 168138361 /nfs/dbraw/zinc/13/83/61/168138361.db2.gz ONXPPDDQLOKPDH-AWEZNQCLSA-N 0 0 226.279 3.929 1 0 BHAFRN CC1=Nc2ccccc2N[C@@H](c2ccoc2)C1 ZINC000005499104 168137389 /nfs/dbraw/zinc/13/73/89/168137389.db2.gz ONXPPDDQLOKPDH-CQSZACIVSA-N 0 0 226.279 3.929 1 0 BHAFRN CC1(C)CC[C@H](Sc2ccccc2)O1 ZINC000005734574 188277287 /nfs/dbraw/zinc/27/72/87/188277287.db2.gz IHEUXZPCYQKELP-NSHDSACASA-N 0 0 208.326 3.694 1 0 BHAFRN CC1=C(Cl)C=C[P@](=O)(OC(C)C)C1 ZINC000005757431 168087967 /nfs/dbraw/zinc/08/79/67/168087967.db2.gz QFSZGOPFUCXBAQ-ZDUSSCGKSA-N 0 0 220.636 3.730 1 0 BHAFRN CCCO[P@]1(=O)C=CC(Cl)=C(C)C1 ZINC000005785263 169312785 /nfs/dbraw/zinc/31/27/85/169312785.db2.gz FJRUJMZGGYRQBK-CYBMUJFWSA-N 0 0 220.636 3.731 1 0 BHAFRN Cc1ccccc1[C@H]1CC(c2ccccc2)=NO1 ZINC000005808537 179347825 /nfs/dbraw/zinc/34/78/25/179347825.db2.gz YKKKNWMVAVUVKL-MRXNPFEDSA-N 0 0 237.302 3.861 1 0 BHAFRN CCCC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000005819640 168570386 /nfs/dbraw/zinc/57/03/86/168570386.db2.gz VIPNQHBVIDJXJE-SUNKGSAMSA-N 0 0 224.344 3.545 1 0 in-man BHAFRN CCn1c2cc(OC)ccc2c2ccnc(C)c21 ZINC000005847941 172149204 /nfs/dbraw/zinc/14/92/04/172149204.db2.gz IPKUPGYEVPMEEL-UHFFFAOYSA-N 0 0 240.306 3.526 1 0 in-vitro BHAFRN COc1ccc(C/C=C/c2ccccc2)c(O)c1 ZINC000005916348 175083781 /nfs/dbraw/zinc/08/37/81/175083781.db2.gz OKGTYHHWYQJWHU-VMPITWQZSA-N 0 0 240.302 3.657 1 0 BHAFRN CC1=CCC[C@]2(C)C1=CC(=O)O[C@H]2c1ccoc1 ZINC000005964430 168105068 /nfs/dbraw/zinc/10/50/68/168105068.db2.gz PFXGEOGHUCCQPU-LSDHHAIUSA-N 0 0 244.290 3.550 1 0 BHAFRN Cc1coc2c1[C@@H](O)[C@@]1(C)[C@H](CCC[C@@H]1C)C2 ZINC000006005424 290791958 /nfs/dbraw/zinc/79/19/58/290791958.db2.gz ANKFPIBCTISOBX-RBDSIQFVSA-N 0 0 234.339 3.620 1 0 biogenic,in-vitro BHAFRN CC1=C2CC[C@@H](C)[C@@H]2C[C@@H](C(C)(C)O)CC1 ZINC000006030775 168090395 /nfs/dbraw/zinc/09/03/95/168090395.db2.gz LGOFSGDSFQNIAT-DYEKYZERSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=C2CC[C@@H](C)[C@@H]2C[C@H](C(C)(C)O)CC1 ZINC000006030777 168090384 /nfs/dbraw/zinc/09/03/84/168090384.db2.gz LGOFSGDSFQNIAT-BZPMIXESSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN C[C@H]1CCC=C2CC[C@@H](C(C)(C)O)C[C@@]21C ZINC000006037474 177069339 /nfs/dbraw/zinc/06/93/39/177069339.db2.gz MQWIFDHBNGIVPO-NJZAAPMLSA-N 0 0 222.372 3.920 1 0 in-man BHAFRN C[C@H]1CCC=C2CC[C@@H](C(C)(C)O)C[C@]21C ZINC000006037475 177069416 /nfs/dbraw/zinc/06/94/16/177069416.db2.gz MQWIFDHBNGIVPO-LNSITVRQSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN Cc1cc2c(cc1O)c(C)c(O)cc2C(C)C ZINC000006070422 178278571 /nfs/dbraw/zinc/27/85/71/178278571.db2.gz OKOXDXHTJZNGOM-UHFFFAOYSA-N 0 0 230.307 3.991 1 0 in-vitro BHAFRN Cc1coc2c1CC(=O)[C@@H](C)CC/C=C(\C)C2 ZINC000006072099 571691126 /nfs/dbraw/zinc/69/11/26/571691126.db2.gz ZLESWHXADLWJPV-UAWPZABVSA-N 0 0 232.323 3.618 1 0 endogenous,in-man BHAFRN CCOC(=O)c1c[nH]cc1-c1ccc(Cl)cc1 ZINC000006403667 170290112 /nfs/dbraw/zinc/29/01/12/170290112.db2.gz RQSAOSHNBJFBJS-UHFFFAOYSA-N 0 0 249.697 3.512 1 0 BHAFRN C[C@]1(c2ccccc2)CC(c2ccccc2)=NO1 ZINC000006442082 177478446 /nfs/dbraw/zinc/47/84/46/177478446.db2.gz LSLHDHRGDNWNDN-MRXNPFEDSA-N 0 0 237.302 3.726 1 0 BHAFRN Cc1ccccc1[C@@H]1CC(c2ccccc2)=NO1 ZINC000006491583 179327854 /nfs/dbraw/zinc/32/78/54/179327854.db2.gz YKKKNWMVAVUVKL-INIZCTEOSA-N 0 0 237.302 3.861 1 0 BHAFRN Cc1nccc2c3ccc(OC(C)C)cc3[nH]c21 ZINC000006520696 180209164 /nfs/dbraw/zinc/20/91/64/180209164.db2.gz CWBJMZBYDJPZBA-UHFFFAOYSA-N 0 0 240.306 3.812 1 0 BHAFRN Cc1cc2nc(/C=C/c3ccncc3)[nH]c2cc1C ZINC000007089625 178299973 /nfs/dbraw/zinc/29/99/73/178299973.db2.gz CGMBCKVCCZLKQT-ONEGZZNKSA-N 0 0 249.317 3.745 1 0 BHAFRN CCc1c2c(nc3cccc(SC)c31)COC2 ZINC000007991689 171745484 /nfs/dbraw/zinc/74/54/84/171745484.db2.gz LZYLLHKGWPVABF-UHFFFAOYSA-N 0 0 245.347 3.549 1 0 BHAFRN COc1ccc2nc3c(cc2c1)Cc1ccccc1-3 ZINC000007991713 175230245 /nfs/dbraw/zinc/23/02/45/175230245.db2.gz VRSUDBJGROIBQJ-UHFFFAOYSA-N 0 0 247.297 3.815 1 0 BHAFRN Cc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@@]21C ZINC000008681329 188103937 /nfs/dbraw/zinc/10/39/37/188103937.db2.gz JZECOIINDLDHBV-XJKSGUPXSA-N 0 0 228.335 3.568 1 0 BHAFRN CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1 ZINC000009222069 560211147 /nfs/dbraw/zinc/21/11/47/560211147.db2.gz LHYHMMRYTDARSZ-APIJFGDWSA-N 0 0 222.372 3.776 1 0 biogenic,in-vitro BHAFRN CC1=C[C@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1 ZINC000009222070 290789239 /nfs/dbraw/zinc/78/92/39/290789239.db2.gz LHYHMMRYTDARSZ-CBBWQLFWSA-N 0 0 222.372 3.776 1 0 biogenic,in-vitro BHAFRN CC1(C)CC2C1CCC1(C)CCCC2(O)C1 ZINC000009222082 560211171 /nfs/dbraw/zinc/21/11/71/560211171.db2.gz FUQAYSQLAOJBBC-MXYBEHONSA-N 0 0 222.372 3.754 1 0 in-vitro BHAFRN c1ccc2[nH]c(N3CCCc4ccccc43)nc2c1 ZINC000010382557 132319500 /nfs/dbraw/zinc/31/95/00/132319500.db2.gz VUYWTRRXYXIDQP-UHFFFAOYSA-N 0 0 249.317 3.647 1 0 BHAFRN CC1=C[C@H]2[C@@H](C(C)C)CC[C@](C)(O)[C@@H]2CC1 ZINC000012153076 168132021 /nfs/dbraw/zinc/13/20/21/168132021.db2.gz LHYHMMRYTDARSZ-BARDWOONSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC1=C[C@H]2[C@H](C(C)C)CC[C@H](C)[C@@]2(O)CC1 ZINC000012153513 560106542 /nfs/dbraw/zinc/10/65/42/560106542.db2.gz COGPRPSWSKLKTF-AJNGGQMLSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC1=CC[C@]2(CC1)[C@H](C)CC[C@H]2C(C)(C)O ZINC000013307530 290789298 /nfs/dbraw/zinc/78/92/98/290789298.db2.gz XDVDHFJMCJWDPI-IPYPFGDCSA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN CC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H](O)CC1 ZINC000013311163 560214272 /nfs/dbraw/zinc/21/42/72/560214272.db2.gz ZLJPQFLGGAYZAN-UMVBOHGHSA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN Cc1c(O)cc(-c2cc3ccccc3o2)cc1O ZINC000013335210 560214488 /nfs/dbraw/zinc/21/44/88/560214488.db2.gz UJNBNDIUQWFUNM-UHFFFAOYSA-N 0 0 240.258 3.819 1 0 biogenic,in-vitro BHAFRN Cc1c(O)cc(/C=C\c2ccccc2)cc1O ZINC000013335270 290791463 /nfs/dbraw/zinc/79/14/63/290791463.db2.gz OCNRSGCLTQHHRD-FPLPWBNLSA-N 0 0 226.275 3.577 1 0 biogenic,in-vitro BHAFRN C[C@@H]1CC(=O)CC2=CC[C@H]3[C@H](C3(C)C)[C@@]21C ZINC000013372670 290790245 /nfs/dbraw/zinc/79/02/45/290790245.db2.gz NYVDTZCCCWPPPG-MSELDCQNSA-N 0 0 218.340 3.594 1 0 biogenic,in-vitro BHAFRN CC1=C2CC[C@](C)(O)[C@@H]2[C@@H]2[C@H](CC1)C2(C)C ZINC000013372973 574413179 /nfs/dbraw/zinc/41/31/79/574413179.db2.gz FPRYGNYXOFHMLF-ABHRYQDASA-N 0 0 220.356 3.530 1 0 endogenous,in-man BHAFRN C/C(=C/CC[C@@]1(C)[C@@H]2C[C@H]1C(C)=CC2)CO ZINC000013376488 560104741 /nfs/dbraw/zinc/10/47/41/560104741.db2.gz JGINTSAQGRHGMG-XDLSPAJHSA-N 0 0 220.356 3.698 1 0 biogenic,in-man BHAFRN C/C(=C/CC[C@@]1(C)[C@H]2C[C@@H]1C(C)=CC2)CO ZINC000013376489 571699689 /nfs/dbraw/zinc/69/96/89/571699689.db2.gz JGINTSAQGRHGMG-KAIHXKKWSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN CC1=CC[C@H](c2coc(CC(C)C)c2)C[C@H]1O ZINC000013376999 560215589 /nfs/dbraw/zinc/21/55/89/560215589.db2.gz SNMIMWYZCXBQQW-SWLSCSKDSA-N 0 0 234.339 3.663 1 0 biogenic,in-vitro BHAFRN CC(C)=C[C@@H](O)C[C@H](C)c1ccc(C)cc1 ZINC000013377432 571699517 /nfs/dbraw/zinc/69/95/17/571699517.db2.gz NRBFEAZFHRHFFQ-DZGCQCFKSA-N 0 0 218.340 3.816 1 0 endogenous,in-man BHAFRN CC(C)=C[C@@H](O)C[C@@H](C)c1ccc(C)cc1 ZINC000013377433 571699710 /nfs/dbraw/zinc/69/97/10/571699710.db2.gz NRBFEAZFHRHFFQ-UKRRQHHQSA-N 0 0 218.340 3.816 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H](O)C[C@H](C)c1ccc(C)cc1 ZINC000013377434 571699656 /nfs/dbraw/zinc/69/96/56/571699656.db2.gz NRBFEAZFHRHFFQ-ZFWWWQNUSA-N 0 0 218.340 3.816 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H](O)C[C@@H](C)c1ccc(C)cc1 ZINC000013377435 571699747 /nfs/dbraw/zinc/69/97/47/571699747.db2.gz NRBFEAZFHRHFFQ-HIFRSBDPSA-N 0 0 218.340 3.816 1 0 endogenous,in-man BHAFRN CC1=CCC[C@@H]2[C@@](C)(CO)[C@@H](C)CC[C@]12C ZINC000013378515 168104025 /nfs/dbraw/zinc/10/40/25/168104025.db2.gz MLCVYPBKBQCPDK-XQLPTFJDSA-N 0 0 222.372 3.778 1 0 biogenic,in-vitro BHAFRN CC1=C[C@H]2[C@@H](CC1)C(CO)=CC[C@@H]2C(C)C ZINC000013381209 560104506 /nfs/dbraw/zinc/10/45/06/560104506.db2.gz XDKFSOYELINRIA-QLFBSQMISA-N 0 0 220.356 3.554 1 0 biogenic BHAFRN CC1=C[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@@]2(O)CC1 ZINC000013381725 560104427 /nfs/dbraw/zinc/10/44/27/560104427.db2.gz COGPRPSWSKLKTF-YJNKXOJESA-N 0 0 222.372 3.776 1 0 biogenic,in-man BHAFRN CC1(C)CCC[C@@]1(C)c1ccc(CO)cc1 ZINC000013412302 560216582 /nfs/dbraw/zinc/21/65/82/560216582.db2.gz ZAOGHPYFYBQFLS-HNNXBMFYSA-N 0 0 218.340 3.647 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC1 ZINC000013432655 571701469 /nfs/dbraw/zinc/70/14/69/571701469.db2.gz HTJLBKLQZZOCAC-KFWWJZLASA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=CC[C@@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC1 ZINC000013432656 571701612 /nfs/dbraw/zinc/70/16/12/571701612.db2.gz HTJLBKLQZZOCAC-ILXRZTDVSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 ZINC000013432658 571701570 /nfs/dbraw/zinc/70/15/70/571701570.db2.gz HTJLBKLQZZOCAC-RBSFLKMASA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 ZINC000013432660 571701145 /nfs/dbraw/zinc/70/11/45/571701145.db2.gz HTJLBKLQZZOCAC-QLFBSQMISA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN C=Cc1c(OC)cc2c(c1OC)C=CC(C)(C)O2 ZINC000013485155 560217492 /nfs/dbraw/zinc/21/74/92/560217492.db2.gz SJVHIOOUDOGGBU-UHFFFAOYSA-N 0 0 246.306 3.531 1 0 biogenic,in-vitro BHAFRN CCn1ncc2c1-c1c(C)sc(C)c1CCC2 ZINC000013537773 172255704 /nfs/dbraw/zinc/25/57/04/172255704.db2.gz LURXFPUMIMOPTF-UHFFFAOYSA-N 0 0 246.379 3.737 1 0 BHAFRN Cc1cc2ncc(Nc3ccccc3)nc2cc1C ZINC000013538764 178304040 /nfs/dbraw/zinc/30/40/40/178304040.db2.gz BSRAKZVKBHOFAV-UHFFFAOYSA-N 0 0 249.317 3.990 1 0 BHAFRN COc1cc(/C=C\c2cccs2)cc(OC)c1 ZINC000013553966 174941413 /nfs/dbraw/zinc/94/14/13/174941413.db2.gz URRYDXXEGGXDQJ-WAYWQWQTSA-N 0 0 246.331 3.936 1 0 BHAFRN COc1cc(/C=C/c2ccsc2)cc(OC)c1 ZINC000013553968 174941409 /nfs/dbraw/zinc/94/14/09/174941409.db2.gz KUGWSSNPSKWWFO-ONEGZZNKSA-N 0 0 246.331 3.936 1 0 BHAFRN CCCc1nccc2c3ccc(F)cc3[nH]c21 ZINC000013587079 187251159 /nfs/dbraw/zinc/25/11/59/187251159.db2.gz SHCOSZPBCDYJCX-UHFFFAOYSA-N 0 0 228.270 3.808 1 0 BHAFRN Oc1ccc(C2=CC[C@@H]3CCC[C@H]2C3)cc1 ZINC000013588105 183268233 /nfs/dbraw/zinc/26/82/33/183268233.db2.gz UOOYEPOTTDZDPN-AAEUAGOBSA-N 0 0 214.308 3.986 1 0 BHAFRN Clc1cn2cc(-c3cccs3)nc2s1 ZINC000013602560 180598006 /nfs/dbraw/zinc/59/80/06/180598006.db2.gz KKKWUQLBZLCWLN-UHFFFAOYSA-N 0 0 240.740 3.778 1 0 BHAFRN C(\c1cccnc1)=C1\CCCc2ccccc21 ZINC000013610765 187251211 /nfs/dbraw/zinc/25/12/11/187251211.db2.gz GCIGECZMYPPCHH-RVDMUPIBSA-N 0 0 221.303 3.959 1 0 BHAFRN COc1ccc2c(c1)CC/C2=C\c1cccnc1 ZINC000013610786 175207676 /nfs/dbraw/zinc/20/76/76/175207676.db2.gz HVRLSDXXVKSVBR-UKTHLTGXSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN COc1ccc2c(c1)/C(=C/c1cccnc1)CC2 ZINC000013610792 175206012 /nfs/dbraw/zinc/20/60/12/175206012.db2.gz NDEGTMIIOPDVPA-NTEUORMPSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN Cc1cccc2c1CC/C2=C\c1cccnc1 ZINC000013610810 179213191 /nfs/dbraw/zinc/21/31/91/179213191.db2.gz ORCOWTSQEFCEFC-GXDHUFHOSA-N 0 0 221.303 3.877 1 0 in-vivo BHAFRN Fc1cccc2c1CC/C2=C\c1cccnc1 ZINC000013610813 181004747 /nfs/dbraw/zinc/00/47/47/181004747.db2.gz JKDSUQNXZNYUED-FMIVXFBMSA-N 0 0 225.266 3.708 1 0 in-vivo BHAFRN COc1cccc2c1/C(=C/c1cccnc1)CC2 ZINC000013610819 175300899 /nfs/dbraw/zinc/30/08/99/175300899.db2.gz VTCRFWNOJMKNRS-GXDHUFHOSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN COc1ccc2c(c1)CC/C2=C\c1ccncc1 ZINC000013610833 175208018 /nfs/dbraw/zinc/20/80/18/175208018.db2.gz VDGYNVYFCLIMOF-JLHYYAGUSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN COc1ccc2c(c1)/C(=C/c1ccncc1)CC2 ZINC000013610838 175205536 /nfs/dbraw/zinc/20/55/36/175205536.db2.gz VFFWGGPPTWJBON-GXDHUFHOSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN COc1ccc2c(c1)/C(=C\c1ccncc1)CC2 ZINC000013610841 175205714 /nfs/dbraw/zinc/20/57/14/175205714.db2.gz VFFWGGPPTWJBON-UVTDQMKNSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN Cc1ccc2c(c1)/C(=C/c1ccncc1)CC2 ZINC000013610847 178943410 /nfs/dbraw/zinc/94/34/10/178943410.db2.gz JRWJGUYEZHCVMC-RVDMUPIBSA-N 0 0 221.303 3.877 1 0 in-vivo BHAFRN COc1ccc2c(c1)CC/C2=C\c1cncs1 ZINC000013610852 175208026 /nfs/dbraw/zinc/20/80/26/175208026.db2.gz YBVSJXCRZPLUNH-YRNVUSSQSA-N 0 0 243.331 3.639 1 0 in-vivo BHAFRN CC(C)(O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000013649232 187251376 /nfs/dbraw/zinc/25/13/76/187251376.db2.gz IJOMRQHCNKLMFO-AATRIKPKSA-N 0 0 231.122 3.778 1 0 BHAFRN CCNc1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000013652148 170170609 /nfs/dbraw/zinc/17/06/09/170170609.db2.gz OLMZSAXQYVJLLR-UHFFFAOYSA-N 0 0 233.355 3.757 1 0 BHAFRN CC[C@@H](C)[C@@H]1C[C@@H](Cc2ccccc2)SC1=O ZINC000013737345 170785507 /nfs/dbraw/zinc/78/55/07/170785507.db2.gz BGCYZMXAVKUSEX-BNOWGMLFSA-N 0 0 248.391 3.924 1 0 BHAFRN c1c(-c2ccccc2)nn2c1-c1ccccc1NC2 ZINC000013757069 183380001 /nfs/dbraw/zinc/38/00/01/183380001.db2.gz HNNZZIUFIGERBL-UHFFFAOYSA-N 0 0 247.301 3.600 1 0 in-vivo BHAFRN CCCCc1ccc(C2=CN3CCC2CC3)o1 ZINC000013766631 169020552 /nfs/dbraw/zinc/02/05/52/169020552.db2.gz NFVADXLLOOOZIS-UHFFFAOYSA-N 0 0 231.339 3.689 1 0 BHAFRN CCCCC1SC(c2ccccc2)=NC1=O ZINC000013822587 169032370 /nfs/dbraw/zinc/03/23/70/169032370.db2.gz ASOLFODTRRSWOB-UHFFFAOYSA-N 0 0 233.336 3.858 1 0 BHAFRN Cc1ccc(SCC(=O)C(F)(F)F)c(C)c1 ZINC000013859419 187415138 /nfs/dbraw/zinc/41/51/38/187415138.db2.gz KSYQVQGYIPTDQV-UHFFFAOYSA-N 0 0 248.269 3.527 1 0 BHAFRN Cc1ccc([C@@H](C)CCC(=O)C(C)C)c(O)c1 ZINC000014444404 560221467 /nfs/dbraw/zinc/22/14/67/560221467.db2.gz NJCAREDQTSPWPA-LBPRGKRZSA-N 0 0 234.339 3.809 1 0 biogenic,in-vitro BHAFRN Cc1ccc([C@H](C)CC(=O)CC(C)C)cc1O ZINC000014444406 571707337 /nfs/dbraw/zinc/70/73/37/571707337.db2.gz VLJVBISZYRTNJO-GFCCVEGCSA-N 0 0 234.339 3.809 1 0 endogenous,in-man BHAFRN Cc1ccc([C@@H](C)CC(=O)CC(C)C)cc1O ZINC000014444408 571707359 /nfs/dbraw/zinc/70/73/59/571707359.db2.gz VLJVBISZYRTNJO-LBPRGKRZSA-N 0 0 234.339 3.809 1 0 endogenous,in-man BHAFRN CC(C)=CCC[C@@H](O)c1cc2cc(O)ccc2o1 ZINC000014455225 574413458 /nfs/dbraw/zinc/41/34/58/574413458.db2.gz PQFYUXKMWDLCDV-CYBMUJFWSA-N 0 0 246.306 3.918 1 0 endogenous,in-man BHAFRN CC(C)=CCC[C@H](O)c1cc2cc(O)ccc2o1 ZINC000014455226 574413455 /nfs/dbraw/zinc/41/34/55/574413455.db2.gz PQFYUXKMWDLCDV-ZDUSSCGKSA-N 0 0 246.306 3.918 1 0 endogenous,in-man BHAFRN COc1cc(C)c2oc(=O)c(C)cc2c1C(C)C ZINC000014485618 290790247 /nfs/dbraw/zinc/79/02/47/290790247.db2.gz YJBNXTWWWBZJCY-UHFFFAOYSA-N 0 0 246.306 3.542 1 0 biogenic,in-vitro BHAFRN COc1ccc([C@@H]2CCc3ccccc3O2)cc1 ZINC000014589576 175183614 /nfs/dbraw/zinc/18/36/14/175183614.db2.gz FDFZBTNUNQHGFC-INIZCTEOSA-N 0 0 240.302 3.762 1 0 BHAFRN CC[C@H](C)CCC[C@H]1CCCCC(=O)O1 ZINC000014592103 171268786 /nfs/dbraw/zinc/26/87/86/171268786.db2.gz FWCJVEHVQQNKBH-NWDGAFQWSA-N 0 0 212.333 3.689 1 0 BHAFRN CC1=CC(C)(C)[C@@]23CC[C@@H](C)[C@@]12[C@H](O)CC3 ZINC000014594555 290788602 /nfs/dbraw/zinc/78/86/02/290788602.db2.gz JAELKEBODQWGTA-DWZYQQQCSA-N 0 0 220.356 3.530 1 0 biogenic,in-vitro BHAFRN COc1cc(O)ccc1C/C=C/c1ccccc1 ZINC000014616073 175006222 /nfs/dbraw/zinc/00/62/22/175006222.db2.gz ZAGLUIIUOWEVEN-VMPITWQZSA-N 0 0 240.302 3.657 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H]1[C@H](C)CC[C@@H]2[C@H](C)CC[C@@]21O ZINC000014635813 571717348 /nfs/dbraw/zinc/71/73/48/571717348.db2.gz QGALFKRHZSPTEG-ARILJUKYSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H]1[C@H](C)CC[C@@H]2[C@@H](C)CC[C@@]21O ZINC000014635815 571717194 /nfs/dbraw/zinc/71/71/94/571717194.db2.gz QGALFKRHZSPTEG-QKGCVVFFSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H]1[C@H](C)CC[C@@H]2[C@H](C)CC[C@]21O ZINC000014635817 571717181 /nfs/dbraw/zinc/71/71/81/571717181.db2.gz QGALFKRHZSPTEG-ZSAUSMIDSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC(C)=C[C@H]1[C@H](C)CC[C@@H]2[C@@H](C)CC[C@]21O ZINC000014635819 571717241 /nfs/dbraw/zinc/71/72/41/571717241.db2.gz QGALFKRHZSPTEG-SEBNEYGDSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN Cc1ccc2c(n1)C[C@@H]1CC[C@@]2(C)C1(C)C ZINC000014637911 560223413 /nfs/dbraw/zinc/22/34/13/560223413.db2.gz BGCPDKKBYLHBFS-XHDPSFHLSA-N 0 0 215.340 3.640 1 0 biogenic,in-vitro BHAFRN Oc1cccc(CCc2ccccc2)c1Cl ZINC000014651825 183287590 /nfs/dbraw/zinc/28/75/90/183287590.db2.gz CDUWONFPIPHTMX-UHFFFAOYSA-N 0 0 232.710 3.831 1 0 BHAFRN CC(C)CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000014657482 571718174 /nfs/dbraw/zinc/71/81/74/571718174.db2.gz TVGPYTOYKLZBPA-STQMWFEESA-N 0 0 236.355 3.568 1 0 endogenous,in-man BHAFRN CC(C)CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C ZINC000014657485 571718180 /nfs/dbraw/zinc/71/81/80/571718180.db2.gz TVGPYTOYKLZBPA-CHWSQXEVSA-N 0 0 236.355 3.568 1 0 endogenous,in-man BHAFRN C[C@@H]1CC[C@@H]2C(C)(C)C[C@@]3(C)CC[C@@H]1[C@@]23O ZINC000014679241 176218168 /nfs/dbraw/zinc/21/81/68/176218168.db2.gz ZCRYDCBITZERMT-BUONHZGMSA-N 0 0 222.372 3.610 1 0 BHAFRN C[C@H]1CC[C@@H]2C(C)(C)C[C@@]3(C)CC[C@@H]1[C@@]23O ZINC000014679243 177195606 /nfs/dbraw/zinc/19/56/06/177195606.db2.gz ZCRYDCBITZERMT-CWFCOSEVSA-N 0 0 222.372 3.610 1 0 BHAFRN C[C@@H]1CC[C@H]2C(C)(C)C[C@@]3(C)CC[C@@H]1[C@@]23O ZINC000014679245 176237777 /nfs/dbraw/zinc/23/77/77/176237777.db2.gz ZCRYDCBITZERMT-CYHVGBIXSA-N 0 0 222.372 3.610 1 0 BHAFRN C[C@H]1CC[C@H]2C(C)(C)C[C@@]3(C)CC[C@@H]1[C@@]23O ZINC000014679247 177207295 /nfs/dbraw/zinc/20/72/95/177207295.db2.gz ZCRYDCBITZERMT-JQPXUNLUSA-N 0 0 222.372 3.610 1 0 BHAFRN CC(=O)CC[C@@H](c1cc(C)ccc1O)C(C)C ZINC000014696959 560224671 /nfs/dbraw/zinc/22/46/71/560224671.db2.gz UFWXDPOVAJYDEP-CYBMUJFWSA-N 0 0 234.339 3.809 1 0 biogenic,in-vitro BHAFRN CC1=CCC[C@@H](C)[C@]12CC[C@@H](C(C)(C)O)C2 ZINC000014714071 290788586 /nfs/dbraw/zinc/78/85/86/290788586.db2.gz ICWHTQRTTHCUHW-NFAWXSAZSA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN CC(=O)CC[C@H]1C[C@]2(CCC=C2C)OC1(C)C ZINC000014721235 560224951 /nfs/dbraw/zinc/22/49/51/560224951.db2.gz WIQUMZFHDBZVSM-ZFWWWQNUSA-N 0 0 236.355 3.650 1 0 biogenic,in-vitro BHAFRN C[C@H]1[C@@H]2C[C@@H](C[C@@H]2[C@@H]2CCC[C@@H](O)C2)C1(C)C ZINC000014822285 177423034 /nfs/dbraw/zinc/42/30/34/177423034.db2.gz BWVZAZPLUTUBKD-ZLCQRPCESA-N 0 0 236.399 3.856 1 0 endogenous,in-man BHAFRN CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)OC ZINC000014822670 169361279 /nfs/dbraw/zinc/36/12/79/169361279.db2.gz NCJWARDEMBIBPL-IJLUTSLNSA-N 0 0 214.349 3.648 1 0 BHAFRN C/C(=C\[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C21)CO ZINC000014827117 571725477 /nfs/dbraw/zinc/72/54/77/571725477.db2.gz KIQXKOUFPHTUQS-VTBYEZFWSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN C/C(=C\[C@@H]1CC[C@H](C)[C@@H]2CCC(C)=C21)CO ZINC000014827119 571725409 /nfs/dbraw/zinc/72/54/09/571725409.db2.gz KIQXKOUFPHTUQS-VCGGLSEDSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN C/C(=C\[C@H]1CC[C@@H](C)[C@@H]2CCC(C)=C21)CO ZINC000014827121 571725474 /nfs/dbraw/zinc/72/54/74/571725474.db2.gz KIQXKOUFPHTUQS-VWWNOPSSSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN C/C(=C\[C@H]1CC[C@H](C)[C@@H]2CCC(C)=C21)CO ZINC000014827122 571725506 /nfs/dbraw/zinc/72/55/06/571725506.db2.gz KIQXKOUFPHTUQS-XYNMTXFFSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN CC1=C[C@H]2[C@H]3C(=O)[C@@H]1[C@@]3(C)CCCC2(C)C ZINC000014884279 571727016 /nfs/dbraw/zinc/72/70/16/571727016.db2.gz KKQDNHZABGRCAS-OZTPJHRESA-N 0 0 218.340 3.594 1 0 endogenous,in-man BHAFRN CC1=C[C@H]2[C@@H](C(C)C)CC=C(C)[C@H]2[C@@H](O)C1 ZINC000014918062 560227370 /nfs/dbraw/zinc/22/73/70/560227370.db2.gz STLBTFMCSOXEAQ-CBBWQLFWSA-N 0 0 220.356 3.552 1 0 biogenic,in-vitro BHAFRN CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C ZINC000014918738 571726912 /nfs/dbraw/zinc/72/69/12/571726912.db2.gz MUROKQYXIPVTGD-QPSCCSFWSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC(C)=CCC[C@]1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 ZINC000014919438 188168246 /nfs/dbraw/zinc/16/82/46/188168246.db2.gz SGAYOTORECIFCJ-BARDWOONSA-N 0 0 222.372 3.920 1 0 BHAFRN CC(C)C(=O)[C@H]1CCC2=CCC[C@H](C)[C@]21C ZINC000014923123 290787481 /nfs/dbraw/zinc/78/74/81/290787481.db2.gz DVAATBRDCVSPRO-NJZAAPMLSA-N 0 0 220.356 3.984 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1 ZINC000014957310 574413710 /nfs/dbraw/zinc/41/37/10/574413710.db2.gz HTJLBKLQZZOCAC-ZNMIVQPWSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@H]2CC1 ZINC000014957313 574413727 /nfs/dbraw/zinc/41/37/27/574413727.db2.gz HTJLBKLQZZOCAC-RRFJBIMHSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN Cc1coc2cc(C)c3ccc(C=O)c-3cc12 ZINC000015160884 178306665 /nfs/dbraw/zinc/30/66/65/178306665.db2.gz FBLXVRUJNOWDFB-UHFFFAOYSA-N 0 0 224.259 3.967 1 0 BHAFRN 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ZINC000034552655 183329831 /nfs/dbraw/zinc/32/98/31/183329831.db2.gz XKVFXCCRKXFTMV-UHFFFAOYSA-N 0 0 211.220 3.602 1 0 BHAFRN Cc1ccc(C(C)C)c2cc(C)c(=O)oc12 ZINC000034986034 178278816 /nfs/dbraw/zinc/27/88/16/178278816.db2.gz FWQVSIMNEDPTRV-UHFFFAOYSA-N 0 0 216.280 3.533 1 0 BHAFRN COc1ccc2oc(Nc3ccccc3)nc2c1 ZINC000035282021 175231345 /nfs/dbraw/zinc/23/13/45/175231345.db2.gz PZJKFSCOZOTZRO-UHFFFAOYSA-N 0 0 240.262 3.580 1 0 in-vivo BHAFRN COc1cccc2c1Cc1c3ccccc3[nH]c1-2 ZINC000035855511 175303000 /nfs/dbraw/zinc/30/30/00/175303000.db2.gz XYVGWMLAUJRXFE-UHFFFAOYSA-N 0 0 235.286 3.748 1 0 BHAFRN C[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@]12CC[C@]3(C)O ZINC000036385317 290791356 /nfs/dbraw/zinc/79/13/56/290791356.db2.gz SVURIXNDRWRAFU-ZCRGAIPPSA-N 0 0 222.372 3.610 1 0 biogenic,in-vitro BHAFRN CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)CC1 ZINC000036421083 168132392 /nfs/dbraw/zinc/13/23/92/168132392.db2.gz COGPRPSWSKLKTF-CBBWQLFWSA-N 0 0 222.372 3.776 1 0 biogenic,in-man BHAFRN 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Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1 ZINC000040899686 183267695 /nfs/dbraw/zinc/26/76/95/183267695.db2.gz NAJPJOQCMCYGLX-UHFFFAOYSA-N 0 0 244.334 3.566 1 0 in-vivo BHAFRN CCCOc1ccc(Oc2ccc(O)cc2)cc1 ZINC000040913777 169320994 /nfs/dbraw/zinc/32/09/94/169320994.db2.gz FNAGBMSBTIDLJO-UHFFFAOYSA-N 0 0 244.290 3.973 1 0 in-vivo BHAFRN Cc1cc2c(ccc3c2C=CC(C)(C)O3)o1 ZINC000040957468 178294741 /nfs/dbraw/zinc/29/47/41/178294741.db2.gz MHKJHYSYMGJSOK-UHFFFAOYSA-N 0 0 214.264 3.925 1 0 BHAFRN COc1ccccc1-c1nc2ccc(F)cc2o1 ZINC000040972772 175311019 /nfs/dbraw/zinc/31/10/19/175311019.db2.gz QAJHIVNJPVTGCK-UHFFFAOYSA-N 0 0 243.237 3.643 1 0 BHAFRN COc1ccc(-c2nc3ccc(F)cc3o2)cc1 ZINC000040973043 175040421 /nfs/dbraw/zinc/04/04/21/175040421.db2.gz WLBAMMQWOXLNLE-UHFFFAOYSA-N 0 0 243.237 3.643 1 0 BHAFRN COc1cc(O)cc(/C=C/c2ccsc2)c1 ZINC000040975606 175005130 /nfs/dbraw/zinc/00/51/30/175005130.db2.gz NTYPFMTWKQDIMT-NSCUHMNNSA-N 0 0 232.304 3.633 1 0 BHAFRN COc1ccccc1-c1nc2cc(F)ccc2o1 ZINC000040976271 175310941 /nfs/dbraw/zinc/31/09/41/175310941.db2.gz XHHQWPWMKLVEGY-UHFFFAOYSA-N 0 0 243.237 3.643 1 0 BHAFRN COc1cc(O)cc(/C=C/c2cccs2)c1 ZINC000040979634 175005428 /nfs/dbraw/zinc/00/54/28/175005428.db2.gz RXCNNYSFWNPUEI-SNAWJCMRSA-N 0 0 232.304 3.633 1 0 BHAFRN c1cc(-c2cccc(-c3ccccn3)n2)cs1 ZINC000040980044 183379571 /nfs/dbraw/zinc/37/95/71/183379571.db2.gz WTTPKHYOONAAAG-UHFFFAOYSA-N 0 0 238.315 3.872 1 0 BHAFRN C[C@@H]1CC[C@@]2(C)[C@H](C)/C(=C/CO)CC[C@@]12C ZINC000040980792 176219332 /nfs/dbraw/zinc/21/93/32/176219332.db2.gz RMIRDGFNJKHARM-LAPNCVBBSA-N 0 0 222.372 3.778 1 0 biogenic,in-vitro BHAFRN CC(C)COc1nccc2c3ccccc3[nH]c21 ZINC000040980843 187774866 /nfs/dbraw/zinc/77/48/66/187774866.db2.gz ZXOXPROSQXCVTP-UHFFFAOYSA-N 0 0 240.306 3.751 1 0 BHAFRN CC(C)=CCC/C(C)=C/C=C/C(=O)N1CCCC1 ZINC000040981293 188292751 /nfs/dbraw/zinc/29/27/51/188292751.db2.gz YKCYPKYQYASXOV-HTYBMYLDSA-N 0 0 247.382 3.858 1 0 BHAFRN Cc1cc2c(o1)c(C)cc1c2N(C)C(=O)C[C@@H]1C ZINC000042920439 132352866 /nfs/dbraw/zinc/35/28/66/132352866.db2.gz QZVCVOHPEQARCW-QMMMGPOBSA-N 0 0 243.306 3.520 1 0 BHAFRN Cc1cc2c(o1)c(C)cc1c2N(C)C(=O)C[C@H]1C ZINC000042920441 132352791 /nfs/dbraw/zinc/35/27/91/132352791.db2.gz QZVCVOHPEQARCW-MRVPVSSYSA-N 0 0 243.306 3.520 1 0 BHAFRN Clc1ccc([C@H]2NN=C3CCCC[C@H]32)cc1 ZINC000042988609 180585254 /nfs/dbraw/zinc/58/52/54/180585254.db2.gz WMORHWXOUHZOQJ-DGCLKSJQSA-N 0 0 234.730 3.531 1 0 BHAFRN Clc1ccc([C@@H]2NN=C3CCCC[C@H]32)cc1 ZINC000042988611 180585551 /nfs/dbraw/zinc/58/55/51/180585551.db2.gz WMORHWXOUHZOQJ-YPMHNXCESA-N 0 0 234.730 3.531 1 0 BHAFRN CO[C@@H]1CCC/C1=C\c1ccc(Cl)cc1 ZINC000042988618 187948375 /nfs/dbraw/zinc/94/83/75/187948375.db2.gz HTHFNFRVDYWDQC-YGNAEDSMSA-N 0 0 222.715 3.922 1 0 in-vivo BHAFRN C(\c1ccccc1)=C1\COc2ccccc2C1 ZINC000043076106 188121869 /nfs/dbraw/zinc/12/18/69/188121869.db2.gz BYLACDDMFKMEOP-UVTDQMKNSA-N 0 0 222.287 3.705 1 0 BHAFRN COc1cccc2cc3n(c21)CCc1ccccc1-3 ZINC000045284110 175307861 /nfs/dbraw/zinc/30/78/61/175307861.db2.gz STAZRJWOCDUXES-UHFFFAOYSA-N 0 0 249.313 3.873 1 0 BHAFRN CC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045291327 187434368 /nfs/dbraw/zinc/43/43/68/187434368.db2.gz SOKFWRPORPTXSA-UHFFFAOYSA-N 0 0 242.318 3.618 1 0 BHAFRN Oc1cccc2ccc(/C=C/c3ccco3)nc12 ZINC000045338414 183298278 /nfs/dbraw/zinc/29/82/78/183298278.db2.gz ZXPFAMFHKWMWFG-CMDGGOBGSA-N 0 0 237.258 3.704 1 0 BHAFRN Cc1coc2cc(-c3ccc(C)cc3)oc(=O)c12 ZINC000045358815 178321612 /nfs/dbraw/zinc/32/16/12/178321612.db2.gz XGGLNIIXFDOOIE-UHFFFAOYSA-N 0 0 240.258 3.670 1 0 BHAFRN Cc1coc2cc(-c3cccc(C)c3)oc(=O)c12 ZINC000045368125 178993219 /nfs/dbraw/zinc/99/32/19/178993219.db2.gz KKFMOLKQYXZNGV-UHFFFAOYSA-N 0 0 240.258 3.670 1 0 BHAFRN Oc1cc(F)cc(/C=C/c2ccc(F)cc2)c1 ZINC000045373416 183258499 /nfs/dbraw/zinc/25/84/99/183258499.db2.gz UNFGQWYRZITXRD-OWOJBTEDSA-N 0 0 232.229 3.841 1 0 BHAFRN COc1ccc2c(c1)Cc1c3ccccc3[nH]c1-2 ZINC000045393289 175211418 /nfs/dbraw/zinc/21/14/18/175211418.db2.gz IWYYMIXXPNSHBD-UHFFFAOYSA-N 0 0 235.286 3.748 1 0 BHAFRN C=Cc1cccc2c3cccc(OC)c3[nH]c21 ZINC000045483826 187269212 /nfs/dbraw/zinc/26/92/12/187269212.db2.gz ZOHQLPLULJPUBU-UHFFFAOYSA-N 0 0 223.275 3.973 1 0 BHAFRN c1ccc(CC2=NO[C@H](c3ccccc3)C2)cc1 ZINC000045497744 183390855 /nfs/dbraw/zinc/39/08/55/183390855.db2.gz KJHQJIXWXXXQJV-INIZCTEOSA-N 0 0 237.302 3.747 1 0 BHAFRN c1ccc(CC2=NO[C@@H](c3ccccc3)C2)cc1 ZINC000045497746 183390086 /nfs/dbraw/zinc/39/00/86/183390086.db2.gz KJHQJIXWXXXQJV-MRXNPFEDSA-N 0 0 237.302 3.747 1 0 BHAFRN Fc1ccc2cc(/C=C\c3ccncc3)[nH]c2c1 ZINC000048308925 180990515 /nfs/dbraw/zinc/99/05/15/180990515.db2.gz MUKKWDLWOVITST-RJRFIUFISA-N 0 0 238.265 3.872 1 0 BHAFRN CCCC[C@H]1OC(=O)c2ccc(Cl)cc21 ZINC000049051275 169015443 /nfs/dbraw/zinc/01/54/43/169015443.db2.gz VCALNYWELQHEHL-LLVKDONJSA-N 0 0 224.687 3.742 1 0 BHAFRN Cc1ccc(N2COc3ccc(C)cc3C2)cc1 ZINC000049784267 132358068 /nfs/dbraw/zinc/35/80/68/132358068.db2.gz KCQSULBGJSFNFJ-UHFFFAOYSA-N 0 0 239.318 3.660 1 0 BHAFRN C=CC(=O)Nc1cccc([C@H](CCCC)OC)c1 ZINC000053229574 187954040 /nfs/dbraw/zinc/95/40/40/187954040.db2.gz IIEKAKWVAHSCSU-AWEZNQCLSA-N 0 0 247.338 3.689 1 0 BHAFRN C=CC(=O)Nc1cccc([C@@H](CCCC)OC)c1 ZINC000053229577 187611102 /nfs/dbraw/zinc/61/11/02/187611102.db2.gz IIEKAKWVAHSCSU-CQSZACIVSA-N 0 0 247.338 3.689 1 0 BHAFRN CC(C)c1ccc(C2(C(F)(F)F)N=N2)cc1O ZINC000058534889 167593117 /nfs/dbraw/zinc/59/31/17/167593117.db2.gz POLDZHBQJMKTKK-UHFFFAOYSA-N 0 0 244.216 3.697 1 0 BHAFRN Cc1ccc2c(c1)CN(CCC(C)C)C(=S)N2 ZINC000058604119 187956181 /nfs/dbraw/zinc/95/61/81/187956181.db2.gz XFNLRUHOVUIHHD-UHFFFAOYSA-N 0 0 248.395 3.554 1 0 BHAFRN CC1=CC[C@H](C(C)C)[C@H]2C=C(C)[C@H](O)C[C@@H]12 ZINC000059204072 168131833 /nfs/dbraw/zinc/13/18/33/168131833.db2.gz XYCKDFDUKUYASB-LXTVHRRPSA-N 0 0 220.356 3.552 1 0 BHAFRN CC1=C[C@]2(C=C[C@@H](C)O2)[C@@H](C(C)C)CC1 ZINC000059560109 168131600 /nfs/dbraw/zinc/13/16/00/168131600.db2.gz QQLMXACDDRGTPU-MGPQQGTHSA-N 0 0 206.329 3.712 1 0 endogenous,in-man BHAFRN CC1=C[C@]2(C=C[C@H](C)O2)[C@@H](C(C)C)CC1 ZINC000059560110 168131766 /nfs/dbraw/zinc/13/17/66/168131766.db2.gz QQLMXACDDRGTPU-BFHYXJOUSA-N 0 0 206.329 3.712 1 0 endogenous,in-man BHAFRN CC1=C[C@@]2(C=C[C@H](C)O2)[C@@H](C(C)C)CC1 ZINC000059560115 571770854 /nfs/dbraw/zinc/77/08/54/571770854.db2.gz QQLMXACDDRGTPU-MJBXVCDLSA-N 0 0 206.329 3.712 1 0 endogenous,in-man BHAFRN CC1=C2CC[C@](C)(O)[C@H]2[C@H]2[C@@H](CC1)C2(C)C ZINC000059586835 290788559 /nfs/dbraw/zinc/78/85/59/290788559.db2.gz FPRYGNYXOFHMLF-BHPKHCPMSA-N 0 0 220.356 3.530 1 0 biogenic,in-vitro BHAFRN CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1 ZINC000059588065 574415334 /nfs/dbraw/zinc/41/53/34/574415334.db2.gz LHYHMMRYTDARSZ-XGUBFFRZSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN c1cn(Cc2ccccc2-c2ccccc2)cn1 ZINC000059972233 183381161 /nfs/dbraw/zinc/38/11/61/183381161.db2.gz ZBWBWWQVTSNSIO-UHFFFAOYSA-N 0 0 234.302 3.598 1 0 BHAFRN CNc1ccc(/C=C/c2cccc(OC)c2)cc1 ZINC000064446891 173475419 /nfs/dbraw/zinc/47/54/19/173475419.db2.gz TWHAVEWPWVFFDU-VOTSOKGWSA-N 0 0 239.318 3.907 1 0 BHAFRN Cc1ccc(-c2cc(=O)c3ccccc3n2C)cc1 ZINC000064490525 178317884 /nfs/dbraw/zinc/31/78/84/178317884.db2.gz UZSOZWCPXLJSBF-UHFFFAOYSA-N 0 0 249.313 3.514 1 0 BHAFRN Oc1ccc(Oc2ccc(Cl)cc2O)cc1 ZINC000064491707 183277202 /nfs/dbraw/zinc/27/72/02/183277202.db2.gz DKAOARIYRVHDQC-UHFFFAOYSA-N 0 0 236.654 3.544 1 0 BHAFRN COc1ccc2c(c1)Oc1ccccc1N=C2 ZINC000064548460 175213716 /nfs/dbraw/zinc/21/37/16/175213716.db2.gz NZLUXRIZQQZFQA-UHFFFAOYSA-N 0 0 225.247 3.552 1 0 BHAFRN CC(C)CNc1cc2c(cn1)[nH]c1ccccc12 ZINC000066074574 167016642 /nfs/dbraw/zinc/01/66/42/167016642.db2.gz LSKZONQVXXSOOB-UHFFFAOYSA-N 0 0 239.322 3.784 1 0 BHAFRN O=C(Cc1ccccc1)c1cc2ccccc2[nH]1 ZINC000066079407 182044555 /nfs/dbraw/zinc/04/45/55/182044555.db2.gz ZPNWJGPRXXTUNI-UHFFFAOYSA-N 0 0 235.286 3.593 1 0 BHAFRN Oc1ccccc1N1CCC[C@H]2CCCC[C@@H]21 ZINC000066098642 132390233 /nfs/dbraw/zinc/39/02/33/132390233.db2.gz GSVFSJBIDHVUJE-OLZOCXBDSA-N 0 0 231.339 3.551 1 0 BHAFRN Oc1ccccc1N1CCC[C@@H]2CCCC[C@@H]21 ZINC000066098644 132390575 /nfs/dbraw/zinc/39/05/75/132390575.db2.gz GSVFSJBIDHVUJE-STQMWFEESA-N 0 0 231.339 3.551 1 0 BHAFRN Oc1cccc2cc(-c3ccncc3)ccc12 ZINC000066099485 183297926 /nfs/dbraw/zinc/29/79/26/183297926.db2.gz SLFBZDWSFUQAEN-UHFFFAOYSA-N 0 0 221.259 3.607 1 0 BHAFRN C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1CCC2=O ZINC000066100556 177484267 /nfs/dbraw/zinc/48/42/67/177484267.db2.gz CQXOEKVDLFCWTB-ZENOOKHLSA-N 0 0 244.334 3.645 1 0 BHAFRN Cc1ccc(-c2ccc3c(n2)CCCC3=O)cc1 ZINC000066101384 178325421 /nfs/dbraw/zinc/32/54/21/178325421.db2.gz OURFQBLSNQLOGI-UHFFFAOYSA-N 0 0 237.302 3.576 1 0 BHAFRN c1cn(Cc2ccc(-c3ccccc3)s2)cn1 ZINC000066101817 183380065 /nfs/dbraw/zinc/38/00/65/183380065.db2.gz PFSLZFCTNKWJFW-UHFFFAOYSA-N 0 0 240.331 3.660 1 0 BHAFRN Cc1ccc(-c2ccc3oc(=O)ccc3c2)cc1 ZINC000066104169 178325912 /nfs/dbraw/zinc/32/59/12/178325912.db2.gz RDVLNTDGXZRZLV-UHFFFAOYSA-N 0 0 236.270 3.768 1 0 BHAFRN Cc1ccc(-c2ccc3ccc(=O)oc3c2)cc1 ZINC000066105091 178325970 /nfs/dbraw/zinc/32/59/70/178325970.db2.gz AVUAOJAKVVOMPT-UHFFFAOYSA-N 0 0 236.270 3.768 1 0 BHAFRN c1cn(Cc2cccc(-c3ccccc3)c2)cn1 ZINC000066156819 183379630 /nfs/dbraw/zinc/37/96/30/183379630.db2.gz FMBIBQYJJRROCK-UHFFFAOYSA-N 0 0 234.302 3.598 1 0 BHAFRN CC(C)C1=CC[C@@]2(C)C[C@@H](O)C[C@H](C)C2=C1 ZINC000069481876 560078506 /nfs/dbraw/zinc/07/85/06/560078506.db2.gz KNUCOFYQBDJBHF-WHOFXGATSA-N 0 0 220.356 3.696 1 0 biogenic,in-vitro BHAFRN CC(C)=C1CC[C@H](C)[C@H]2[C@H](O)C[C@H](C)C[C@H]12 ZINC000069482263 560078346 /nfs/dbraw/zinc/07/83/46/560078346.db2.gz INZGXHKIXAEGJY-OBRUSBNWSA-N 0 0 222.372 3.776 1 0 biogenic,in-vitro BHAFRN CC(C)=C1CC[C@@H](C)[C@@H]2C(=O)C[C@H](C)C[C@H]12 ZINC000069482427 560078376 /nfs/dbraw/zinc/07/83/76/560078376.db2.gz CUDCDRWHADINCC-CVMIBZJCSA-N 0 0 220.356 3.984 1 0 biogenic,in-vitro BHAFRN Cc1coc2cc(C)c3c(c12)C[C@@H](C)CC3=O ZINC000070451209 560048856 /nfs/dbraw/zinc/04/88/56/560048856.db2.gz SHEOKDCVBGTHJG-MRVPVSSYSA-N 0 0 228.291 3.815 1 0 biogenic,in-vitro BHAFRN CC1=CC=C[C@@]2(C)Cc3occc3C[C@@H]12 ZINC000070451218 290788580 /nfs/dbraw/zinc/78/85/80/290788580.db2.gz LLXPXVCHMDEMQA-JSGCOSHPSA-N 0 0 200.281 3.517 1 0 biogenic,in-vitro BHAFRN C/C(=C/CC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2)CO ZINC000070455030 560047655 /nfs/dbraw/zinc/04/76/55/560047655.db2.gz JGINTSAQGRHGMG-NLJYZETGSA-N 0 0 220.356 3.698 1 0 biogenic,in-vitro BHAFRN CC(C)=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000070455104 290787271 /nfs/dbraw/zinc/78/72/71/290787271.db2.gz DRMFACTYRZBDGY-JMSVASOKSA-N 0 0 236.355 3.711 1 0 biogenic,in-vitro BHAFRN C[C@H]1CC[C@@]2(O)[C@H]3C[C@H](CC[C@H](C)[C@H]31)C2(C)C ZINC000070455200 290791358 /nfs/dbraw/zinc/79/13/58/290791358.db2.gz HKGFZBDJALFJBU-QUPHKUTMSA-N 0 0 236.399 3.856 1 0 biogenic,in-vitro BHAFRN COC(=O)CCCCCCCCC1CC1 ZINC000070455434 560047293 /nfs/dbraw/zinc/04/72/93/560047293.db2.gz BWTASFYKDVYYKM-UHFFFAOYSA-N 0 0 212.333 3.690 1 0 biogenic,in-vitro BHAFRN CC(C)=CCC[C@@]1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2 ZINC000070455563 290787264 /nfs/dbraw/zinc/78/72/64/290787264.db2.gz SGAYOTORECIFCJ-ZQDZILKHSA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN Cc1ccc2nc(N3CCCCC3)cc(C)c2c1 ZINC000070463101 132391471 /nfs/dbraw/zinc/39/14/71/132391471.db2.gz KOJJTOXLLGEJFS-UHFFFAOYSA-N 0 0 240.350 3.842 1 0 BHAFRN Cc1cc(N2CCCCC2)nc2ccc(F)cc12 ZINC000070463104 132391451 /nfs/dbraw/zinc/39/14/51/132391451.db2.gz OWVABNKRDMMWQN-UHFFFAOYSA-N 0 0 244.313 3.673 1 0 BHAFRN O=c1oc2ccccc2cc1-c1ccsc1 ZINC000071329167 187614639 /nfs/dbraw/zinc/61/46/39/187614639.db2.gz AYXHEBIDAQCXLK-UHFFFAOYSA-N 0 0 228.272 3.522 1 0 BHAFRN Cc1cccc(/C=C/c2cccs2)n1 ZINC000072103617 179002776 /nfs/dbraw/zinc/00/27/76/179002776.db2.gz VCABWIQGYHBMHS-BQYQJAHWSA-N 0 0 201.294 3.622 1 0 BHAFRN Fc1ccc2c(/C=C/c3ccccn3)c[nH]c2c1 ZINC000072105931 180984694 /nfs/dbraw/zinc/98/46/94/180984694.db2.gz AEGKYHXHADEAML-GQCTYLIASA-N 0 0 238.265 3.872 1 0 BHAFRN Fc1cccc2c(/C=C/c3cccnc3)c[nH]c21 ZINC000072106255 181003391 /nfs/dbraw/zinc/00/33/91/181003391.db2.gz UEDZSQXLXCINLR-VOTSOKGWSA-N 0 0 238.265 3.872 1 0 BHAFRN Fc1cccc2[nH]cc(/C=C/c3cccnc3)c21 ZINC000072106826 181003994 /nfs/dbraw/zinc/00/39/94/181003994.db2.gz XIKXBVJXJHYCKV-VOTSOKGWSA-N 0 0 238.265 3.872 1 0 BHAFRN c1c[nH]c(SCCc2c[nH]c3ccccc23)c1 ZINC000072108786 183328101 /nfs/dbraw/zinc/32/81/01/183328101.db2.gz AIAWOYMIYLQRCW-UHFFFAOYSA-N 0 0 242.347 3.831 1 0 BHAFRN CCCCc1cc2c3ccccc3[nH]c2c(=O)o1 ZINC000072108891 169017687 /nfs/dbraw/zinc/01/76/87/169017687.db2.gz OVJWSFMQZSRZGH-UHFFFAOYSA-N 0 0 241.290 3.617 1 0 BHAFRN FC(F)(F)c1ccc2c(c1)[nH]c1cnccc12 ZINC000072109213 180894091 /nfs/dbraw/zinc/89/40/91/180894091.db2.gz UEQGBTJIWXDXDG-UHFFFAOYSA-N 0 0 236.196 3.735 1 0 BHAFRN Cc1ccc([C@@H]2CC=CC(=O)O2)c2ccccc12 ZINC000072124595 178870757 /nfs/dbraw/zinc/87/07/57/178870757.db2.gz PCEBRNJCKGIJLD-HNNXBMFYSA-N 0 0 238.286 3.692 1 0 BHAFRN CCCCc1ccc(-c2nc(C)co2)cc1 ZINC000072142475 169018878 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FEIVWJZGTQSUEU-UHFFFAOYSA-N 0 0 245.285 3.778 1 0 BHAFRN CCCCc1ccc(-c2cc(NC)ncn2)cc1 ZINC000082161831 169020003 /nfs/dbraw/zinc/02/00/03/169020003.db2.gz KVPZRRBNBDXPBT-UHFFFAOYSA-N 0 0 241.338 3.528 1 0 BHAFRN CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1 ZINC000083921043 168131772 /nfs/dbraw/zinc/13/17/72/168131772.db2.gz LHYHMMRYTDARSZ-AJNGGQMLSA-N 0 0 222.372 3.776 1 0 biogenic,in-vitro BHAFRN CC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2)C1 ZINC000084602855 187971301 /nfs/dbraw/zinc/97/13/01/187971301.db2.gz JWEIHFJNWQTSSS-HOCLYGCPSA-N 0 0 247.382 3.676 1 0 BHAFRN CCc1sc(Nc2ccc(OC)cc2)nc1C ZINC000084619989 172129986 /nfs/dbraw/zinc/12/99/86/172129986.db2.gz UHPXZZAYSWOFDP-UHFFFAOYSA-N 0 0 248.351 3.766 1 0 BHAFRN Cc1nccc(-c2cnn(-c3ccccc3)c2)c1C ZINC000084619991 180179206 /nfs/dbraw/zinc/17/92/06/180179206.db2.gz LRGZPMFVDLUUNW-UHFFFAOYSA-N 0 0 249.317 3.551 1 0 BHAFRN CCC(CC)CCc1ccccc1OC(=O)NC ZINC000084653772 168346914 /nfs/dbraw/zinc/34/69/14/168346914.db2.gz OLFDJCICGMJTBN-UHFFFAOYSA-N 0 0 249.354 3.774 1 0 BHAFRN CC1=C(C)[C@@](C)(C2=CCC(CO)=CC2)CC1 ZINC000084704829 168086814 /nfs/dbraw/zinc/08/68/14/168086814.db2.gz GMYASKWNAWMMGB-HNNXBMFYSA-N 0 0 218.340 3.762 1 0 BHAFRN Cc1ccc2c(c1CCC(C)C)CCC[C@@H]2CO ZINC000084705399 178964767 /nfs/dbraw/zinc/96/47/67/178964767.db2.gz PEKUIEKQBFXHAW-CQSZACIVSA-N 0 0 246.394 3.996 1 0 BHAFRN CC1=C(C)[C@@](C)(c2ccc(CO)cc2)CC1 ZINC000084705997 168086737 /nfs/dbraw/zinc/08/67/37/168086737.db2.gz ASPJHNACYAXEJK-HNNXBMFYSA-N 0 0 216.324 3.567 1 0 BHAFRN COc1ccc(-c2cc3ccc(O)cc3o2)cc1 ZINC000084707769 175032419 /nfs/dbraw/zinc/03/24/19/175032419.db2.gz NIMJBTFKNMBUDO-UHFFFAOYSA-N 0 0 240.258 3.814 1 0 BHAFRN CC1=C(C)[C@@](C)(c2ccc(C=O)cc2)CC1 ZINC000084726005 168086640 /nfs/dbraw/zinc/08/66/40/168086640.db2.gz KIWINOWJHFHSJH-HNNXBMFYSA-N 0 0 214.308 3.887 1 0 BHAFRN CC[C@@H](C)c1cc([C@@H](O)C(F)(F)F)ccc1O ZINC000084729600 170803648 /nfs/dbraw/zinc/80/36/48/170803648.db2.gz GQQBRVZIRYZGGU-RDDDGLTNSA-N 0 0 248.244 3.501 1 0 BHAFRN CC[C@H](C)c1cc([C@@H](O)C(F)(F)F)ccc1O ZINC000084729602 171409143 /nfs/dbraw/zinc/40/91/43/171409143.db2.gz GQQBRVZIRYZGGU-WRWORJQWSA-N 0 0 248.244 3.501 1 0 BHAFRN C[C@H](CO)[C@@H]1CC[C@@H](C)[C@H]2CC[C@@H](C)C[C@@H]12 ZINC000085487987 560075899 /nfs/dbraw/zinc/07/58/99/560075899.db2.gz KGIBMKUEWBYMCC-LWGJEFJTSA-N 0 0 224.388 3.713 1 0 biogenic,in-vitro BHAFRN C/C(=C\CC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2)CO ZINC000085488719 560075719 /nfs/dbraw/zinc/07/57/19/560075719.db2.gz JGINTSAQGRHGMG-MCKJQBSKSA-N 0 0 220.356 3.698 1 0 biogenic,in-vitro BHAFRN CC(C)=CCC[C@@]1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 ZINC000085489451 560075475 /nfs/dbraw/zinc/07/54/75/560075475.db2.gz SGAYOTORECIFCJ-KBXIAJHMSA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN C/C=C1/C(=O)O[C@H]2CCC/C(C)=C\CC/C=C/12 ZINC000085530876 560073384 /nfs/dbraw/zinc/07/33/84/560073384.db2.gz BLDMEGILGNNZET-UMBAVKRYSA-N 0 0 232.323 3.695 1 0 biogenic,in-vitro BHAFRN C/C=C/c1ccc(OC(=O)[C@H](C)CC)cc1 ZINC000085541036 290782072 /nfs/dbraw/zinc/78/20/72/290782072.db2.gz QVAWDXCSFUFEAT-DUMNWFOQSA-N 0 0 218.296 3.671 1 0 biogenic,in-vitro BHAFRN CC1(C)OC2(C3CCCC3)CCC1CC2 ZINC000085543415 560071012 /nfs/dbraw/zinc/07/10/12/560071012.db2.gz NCTYOBRSSQDBND-UHFFFAOYSA-N 0 0 208.345 3.914 1 0 biogenic,in-vitro BHAFRN C[C@]12CCC[C@@H]3C[C@H]1C1(CCCC1)[C@@H](O)[C@@]32C ZINC000085545703 290791486 /nfs/dbraw/zinc/79/14/86/290791486.db2.gz ORPPLZUJDYELBH-NIFZNCRKSA-N 0 0 234.383 3.754 1 0 biogenic,in-vitro BHAFRN C[C@@]12CC[C@@H](C[C@H]1O)[C@]2(C)C1CCCCC1 ZINC000085545719 290791495 /nfs/dbraw/zinc/79/14/95/290791495.db2.gz SDSJHJFZCPITQJ-YJNKXOJESA-N 0 0 222.372 3.754 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@H]2[C@@H]([C@@H]3C1=COC[C@H]3C)C2(C)C ZINC000085775375 560066693 /nfs/dbraw/zinc/06/66/93/560066693.db2.gz PEDRFNLMEGPQLB-SAXRGWBVSA-N 0 0 218.340 3.775 1 0 biogenic,in-vitro BHAFRN CC(C)=C[C@@H]1[C@H](C)CC[C@@H]2[C@H](C)CC[C@@]21O ZINC000086032848 574416907 /nfs/dbraw/zinc/41/69/07/574416907.db2.gz QGALFKRHZSPTEG-KJWHEZOQSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN c1cc2c(ncc3onc(C4CCCCC4)c23)[nH]1 ZINC000088347007 183371730 /nfs/dbraw/zinc/37/17/30/183371730.db2.gz MNRAJFUSWSJXCI-UHFFFAOYSA-N 0 0 241.294 3.752 1 0 BHAFRN CCCCCCO[C@@H](C)OCCC(C)C ZINC000090440654 571795443 /nfs/dbraw/zinc/79/54/43/571795443.db2.gz PUXHYFFHRDAFHP-CYBMUJFWSA-N 0 0 216.365 3.992 1 0 endogenous,in-man BHAFRN CCCCCCO[C@H](C)OCCC(C)C ZINC000090440657 571795233 /nfs/dbraw/zinc/79/52/33/571795233.db2.gz PUXHYFFHRDAFHP-ZDUSSCGKSA-N 0 0 216.365 3.992 1 0 endogenous,in-man BHAFRN CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H]2C1 ZINC000095099166 560062671 /nfs/dbraw/zinc/06/26/71/560062671.db2.gz JLZBTPJKBKNFEG-BLTAXRJOSA-N 0 0 220.356 3.818 1 0 biogenic,in-vitro BHAFRN CC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC(=O)[C@H]2C1 ZINC000095099168 560062662 /nfs/dbraw/zinc/06/26/62/560062662.db2.gz JLZBTPJKBKNFEG-NWJSVONSSA-N 0 0 220.356 3.818 1 0 biogenic,in-vitro BHAFRN CCCC[C@H]1SC(=O)c2ccccc21 ZINC000095552009 169014736 /nfs/dbraw/zinc/01/47/36/169014736.db2.gz ONIKCGRKVVNAPV-LLVKDONJSA-N 0 0 206.310 3.805 1 0 BHAFRN O=C1S[C@H](Cc2ccccc2)c2ccccc21 ZINC000095556378 187973989 /nfs/dbraw/zinc/97/39/89/187973989.db2.gz ZAKRJPYEWRNDJA-CQSZACIVSA-N 0 0 240.327 3.857 1 0 BHAFRN O=C1S[C@@H](Cc2ccccc2)c2ccccc21 ZINC000095556379 188320092 /nfs/dbraw/zinc/32/00/92/188320092.db2.gz ZAKRJPYEWRNDJA-AWEZNQCLSA-N 0 0 240.327 3.857 1 0 BHAFRN C=C1c2ccccc2C(=O)N(C)c2ccc(C)cc21 ZINC000095556957 188500320 /nfs/dbraw/zinc/50/03/20/188500320.db2.gz XAUVXJYDZFIUQS-UHFFFAOYSA-N 0 0 249.313 3.647 1 0 BHAFRN Cc1ccncc1-c1cccc2c1ncn2C1CC1 ZINC000095560838 187974469 /nfs/dbraw/zinc/97/44/69/187974469.db2.gz NTAYCISWXHBATA-UHFFFAOYSA-N 0 0 249.317 3.742 1 0 BHAFRN Oc1ccc(CCc2ccccc2Cl)c(O)c1 ZINC000095562140 183269250 /nfs/dbraw/zinc/26/92/50/183269250.db2.gz ZKIBQXUXFPCWBB-UHFFFAOYSA-N 0 0 248.709 3.536 1 0 BHAFRN Clc1cccc(C2=NO[C@@H]3CCCC[C@@H]23)c1 ZINC000095573813 180589129 /nfs/dbraw/zinc/58/91/29/180589129.db2.gz NSICCINQXFMPHF-VXGBXAGGSA-N 0 0 235.714 3.633 1 0 BHAFRN Clc1ccc2nc(-c3ccncc3)ccc2c1 ZINC000095574911 180588215 /nfs/dbraw/zinc/58/82/15/180588215.db2.gz BHSKGGKTLVDSMS-UHFFFAOYSA-N 0 0 240.693 3.950 1 0 BHAFRN c1cc2c(ncc3ccc(C4CCCCC4)n32)[nH]1 ZINC000095584432 183371813 /nfs/dbraw/zinc/37/18/13/183371813.db2.gz BCJVFDDJSOEKKQ-UHFFFAOYSA-N 0 0 239.322 3.863 1 0 BHAFRN CN1c2ccccc2C2C(=O)c3ccccc3[C@@H]21 ZINC000095589225 173208320 /nfs/dbraw/zinc/20/83/20/173208320.db2.gz JLZAODCBOKWOGQ-HNNXBMFYSA-N 0 0 235.286 3.617 1 0 BHAFRN CN1c2ccccc2C2C(=O)c3ccccc3[C@H]21 ZINC000095589226 173208540 /nfs/dbraw/zinc/20/85/40/173208540.db2.gz JLZAODCBOKWOGQ-OAHLLOKOSA-N 0 0 235.286 3.617 1 0 BHAFRN CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)c1ccoc12 ZINC000095602210 168126796 /nfs/dbraw/zinc/12/67/96/168126796.db2.gz AURHAUOFBQPZMC-WXHSDQCUSA-N 0 0 232.323 3.793 1 0 BHAFRN CCCCC/C=C/[C@@H](C)CCOC(C)=O ZINC000095618266 571797865 /nfs/dbraw/zinc/79/78/65/571797865.db2.gz NSCSPGLXFSPKCQ-IDVQTMNDSA-N 0 0 212.333 3.712 1 0 endogenous,in-man BHAFRN CCCCC/C=C/[C@H](C)CCOC(C)=O ZINC000095618267 571797899 /nfs/dbraw/zinc/79/78/99/571797899.db2.gz NSCSPGLXFSPKCQ-BCPZQOPPSA-N 0 0 212.333 3.712 1 0 endogenous,in-man BHAFRN CCCCc1cc(O)cc(CCCC)c1O ZINC000095910493 290790250 /nfs/dbraw/zinc/79/02/50/290790250.db2.gz HBHVBOUUMCIGMG-UHFFFAOYSA-N 0 0 222.328 3.783 1 0 biogenic,in-vitro BHAFRN Cc1coc2ccc3c(c12)C[C@H](C)CC3 ZINC000095910578 290791910 /nfs/dbraw/zinc/79/19/10/290791910.db2.gz SAZCYHYCQACRRN-SECBINFHSA-N 0 0 200.281 3.866 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@@H]2[C@]13OC(C)(C)[C@@H]1CC[C@]2(C)[C@H]13 ZINC000095911206 560058277 /nfs/dbraw/zinc/05/82/77/560058277.db2.gz MMJLGRDTAHXVGD-FUQNVFFISA-N 0 0 218.340 3.546 1 0 biogenic,in-vitro BHAFRN CC1(C)[C@@H]2CC[C@@]3(C)CCC[C@](C)(O)[C@H]3[C@@H]21 ZINC000095911250 290788144 /nfs/dbraw/zinc/78/81/44/290788144.db2.gz CJRKEDMYNFITCQ-AMVBZWJASA-N 0 0 222.372 3.610 1 0 biogenic,in-vitro BHAFRN CC1=CCC[C@@]2(C)CC[C@](O)(C(C)C)C[C@H]12 ZINC000095911420 290788620 /nfs/dbraw/zinc/78/86/20/290788620.db2.gz XODMCSWLHUKKPW-QLFBSQMISA-N 0 0 222.372 3.920 1 0 biogenic,in-vitro BHAFRN C[C@@H]1CC[C@@]2(C)[C@H](C)c3ccoc3[C@@H](O)[C@@]12C ZINC000095911548 290790823 /nfs/dbraw/zinc/79/08/23/290790823.db2.gz MDKGOSUFACVFIC-HGUIZCDCSA-N 0 0 234.339 3.873 1 0 biogenic,in-vitro BHAFRN COCCc1c(C)c2c(c(O)c1C)[C@@H](C)C(C)=C2 ZINC000095911680 290790246 /nfs/dbraw/zinc/79/02/46/290790246.db2.gz VUZBAHPWSMFPFF-JTQLQIEISA-N 0 0 246.350 3.718 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@H]2C(C)=CC[C@H]3C[C@@]12OC3(C)C ZINC000095911806 560057820 /nfs/dbraw/zinc/05/78/20/560057820.db2.gz KVJMJCYPKZHEPD-KCQAQPDRSA-N 0 0 218.340 3.857 1 0 biogenic,in-vitro BHAFRN CC1=CC[C@H]2[C@H]3[C@@H]1O[C@]2(C)CC[C@H]3C(C)C ZINC000095912447 560057034 /nfs/dbraw/zinc/05/70/34/560057034.db2.gz ZCGARNDXHSUWKI-BTFPBAQTSA-N 0 0 220.356 3.792 1 0 biogenic,in-vitro BHAFRN C[C@@H](Cc1cocc1CO)C1=CCC(C)(C)C1 ZINC000095912704 290790244 /nfs/dbraw/zinc/79/02/44/290790244.db2.gz HKHFXLOHBNXUKB-NSHDSACASA-N 0 0 234.339 3.697 1 0 biogenic,in-vitro BHAFRN CC1=C[C@@H]2[C@@H]3[C@H](C1)O[C@]3(C)CC[C@H]2C(C)C ZINC000095912770 290789769 /nfs/dbraw/zinc/78/97/69/290789769.db2.gz CJPKEQVKLSZFCR-BTFPBAQTSA-N 0 0 220.356 3.792 1 0 biogenic,in-vitro BHAFRN C/C=C\c1cc(OC)ccc1OC(=O)/C(C)=C\C ZINC000095913564 560056636 /nfs/dbraw/zinc/05/66/36/560056636.db2.gz MPNCRMMIYXNVQM-JMPJYAQRSA-N 0 0 246.306 3.600 1 0 biogenic,in-vitro BHAFRN CC1=CCC2=C(C)C[C@@H]3OC(=O)C(C)=C3C[C@@]12C ZINC000095914467 290788607 /nfs/dbraw/zinc/78/86/07/290788607.db2.gz JTFFVJQNSXOGKP-HOCLYGCPSA-N 0 0 244.334 3.695 1 0 biogenic,in-vitro BHAFRN C/C=C/c1ccc(OC(=O)[C@@H](C)CC)cc1 ZINC000095914561 560055539 /nfs/dbraw/zinc/05/55/39/560055539.db2.gz QVAWDXCSFUFEAT-MALLOTDXSA-N 0 0 218.296 3.671 1 0 biogenic,in-vitro BHAFRN CC(=O)CC[C@@H]1[C@@H]([C@@H]2CCC=C2C)C1(C)C ZINC000095918933 560054842 /nfs/dbraw/zinc/05/48/42/560054842.db2.gz UQXZKPUZCLFORX-MGPQQGTHSA-N 0 0 220.356 3.984 1 0 biogenic,in-vitro BHAFRN CC(=O)CC[C@@H]1[C@H]2[C@H]3[C@@H](CC[C@@]12C)C3(C)C ZINC000095919392 560054457 /nfs/dbraw/zinc/05/44/57/560054457.db2.gz HQLUKVNYXYVGFV-NTASLKFISA-N 0 0 220.356 3.674 1 0 biogenic,in-vitro BHAFRN c1ccc(-c2cncc(C3=NCCCC3)c2)cc1 ZINC000096272819 183380608 /nfs/dbraw/zinc/38/06/08/183380608.db2.gz QOWBJHLJMBYNKV-UHFFFAOYSA-N 0 0 236.318 3.722 1 0 BHAFRN Oc1ccc2ccc(-c3cccnc3)c(F)c2c1 ZINC000096282822 183284905 /nfs/dbraw/zinc/28/49/05/183284905.db2.gz NVDJGCDUAXDWHH-UHFFFAOYSA-N 0 0 239.249 3.747 1 0 BHAFRN c1ccc(-c2ccc(Oc3cccnc3)cn2)cc1 ZINC000096282866 183379892 /nfs/dbraw/zinc/37/98/92/183379892.db2.gz RBBDOLIQPHVADY-UHFFFAOYSA-N 0 0 248.285 3.936 1 0 BHAFRN c1ccc(-c2ccc(Cc3cccnc3)cn2)cc1 ZINC000096282877 183379806 /nfs/dbraw/zinc/37/98/06/183379806.db2.gz AVUOTDMJPVSEJC-UHFFFAOYSA-N 0 0 246.313 3.734 1 0 BHAFRN C[C@@H](c1ccc(-c2ccccc2)nc1)n1ccnc1 ZINC000096282900 176013204 /nfs/dbraw/zinc/01/32/04/176013204.db2.gz FXEVLBPOBBGUKB-ZDUSSCGKSA-N 0 0 249.317 3.554 1 0 BHAFRN C[C@H](c1ccc(-c2ccccc2)nc1)n1ccnc1 ZINC000096282901 177031409 /nfs/dbraw/zinc/03/14/09/177031409.db2.gz FXEVLBPOBBGUKB-CYBMUJFWSA-N 0 0 249.317 3.554 1 0 BHAFRN CCCCc1cc2c(o1)c(N)nc1ccccc21 ZINC000096283071 169018077 /nfs/dbraw/zinc/01/80/77/169018077.db2.gz TVEPYAGOSGVFCI-UHFFFAOYSA-N 0 0 240.306 3.906 1 0 in-vitro BHAFRN CCC/C=C1\OC(=O)c2c1cc(C)cc2C ZINC000096284711 187289232 /nfs/dbraw/zinc/28/92/32/187289232.db2.gz LCBSEHSZZUTWLF-SDQBBNPISA-N 0 0 216.280 3.615 1 0 BHAFRN CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)OC ZINC000096334586 169361555 /nfs/dbraw/zinc/36/15/55/169361555.db2.gz NCJWARDEMBIBPL-WOPDTQHZSA-N 0 0 214.349 3.648 1 0 BHAFRN Nc1ccc(-c2cc3cccc(F)c3[nH]2)cc1 ZINC000096908884 181693482 /nfs/dbraw/zinc/69/34/82/181693482.db2.gz FGHDSBIFBJCVOG-UHFFFAOYSA-N 0 0 226.254 3.556 1 0 BHAFRN Cc1onc([C@@H]2CCCO2)c1-c1ccccc1 ZINC000096909039 180553238 /nfs/dbraw/zinc/55/32/38/180553238.db2.gz OKEGSNSUTGIFHV-LBPRGKRZSA-N 0 0 229.279 3.502 1 0 BHAFRN Cc1onc([C@H]2CCCO2)c1-c1ccccc1 ZINC000096909040 180552615 /nfs/dbraw/zinc/55/26/15/180552615.db2.gz OKEGSNSUTGIFHV-GFCCVEGCSA-N 0 0 229.279 3.502 1 0 BHAFRN CCCCc1cc2c(nc(N)c3ccccc23)o1 ZINC000096910834 169018576 /nfs/dbraw/zinc/01/85/76/169018576.db2.gz RMGKHZRVCVKGBU-UHFFFAOYSA-N 0 0 240.306 3.906 1 0 BHAFRN Clc1ccccc1-c1cc2n(n1)CCCC2 ZINC000096911191 180593888 /nfs/dbraw/zinc/59/38/88/180593888.db2.gz VTTJIVGNHWWFOS-UHFFFAOYSA-N 0 0 232.714 3.540 1 0 BHAFRN Clc1ccc(-c2cc3n(n2)CCCC3)cc1 ZINC000096911193 180577278 /nfs/dbraw/zinc/57/72/78/180577278.db2.gz AOLPOAZLXDTQSZ-UHFFFAOYSA-N 0 0 232.714 3.540 1 0 BHAFRN CCCCc1cc2c(o1)c1ccccc1nc2N ZINC000096914107 169017745 /nfs/dbraw/zinc/01/77/45/169017745.db2.gz LAGPBZLJJQECOD-UHFFFAOYSA-N 0 0 240.306 3.906 1 0 BHAFRN CCCCCCOc1ccc2c(c1)CCC(=O)N2 ZINC000096933880 168673532 /nfs/dbraw/zinc/67/35/32/168673532.db2.gz VLUAMYSVXNMCME-UHFFFAOYSA-N 0 0 247.338 3.530 1 0 BHAFRN Cc1ccc(-c2nc3ccccc3o2)s1 ZINC000098085020 178337046 /nfs/dbraw/zinc/33/70/46/178337046.db2.gz IBWIRRWULCBTFC-UHFFFAOYSA-N 0 0 215.277 3.865 1 0 BHAFRN Cc1ccnc2c1CCC/C2=C/c1ccncc1 ZINC000100017189 179470420 /nfs/dbraw/zinc/47/04/20/179470420.db2.gz XPVRACRNFCDHKF-KAMYIIQDSA-N 0 0 236.318 3.662 1 0 BHAFRN COc1ccc2c(c1)CC/C2=C/c1cccnc1 ZINC000100056320 175207863 /nfs/dbraw/zinc/20/78/63/175207863.db2.gz HVRLSDXXVKSVBR-LCYFTJDESA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN Cc1cccc2c1CC/C2=C/c1cccnc1 ZINC000100056325 179213761 /nfs/dbraw/zinc/21/37/61/179213761.db2.gz ORCOWTSQEFCEFC-UVTDQMKNSA-N 0 0 221.303 3.877 1 0 in-vivo BHAFRN Fc1cccc2c1CC/C2=C/c1cccnc1 ZINC000100056330 181004768 /nfs/dbraw/zinc/00/47/68/181004768.db2.gz JKDSUQNXZNYUED-XFXZXTDPSA-N 0 0 225.266 3.708 1 0 in-vivo BHAFRN COc1ccc2c(c1)CC/C2=C/c1ccncc1 ZINC000100056335 175207550 /nfs/dbraw/zinc/20/75/50/175207550.db2.gz VDGYNVYFCLIMOF-RAXLEYEMSA-N 0 0 237.302 3.577 1 0 in-vivo BHAFRN COc1ccc2c(c1)CC/C2=C/c1cncs1 ZINC000100377036 175208209 /nfs/dbraw/zinc/20/82/09/175208209.db2.gz YBVSJXCRZPLUNH-XFFZJAGNSA-N 0 0 243.331 3.639 1 0 in-vivo BHAFRN CC[C@@H](C)Oc1cc2c3ccccc3nc-2c[nH]1 ZINC000100640602 170765942 /nfs/dbraw/zinc/76/59/42/170765942.db2.gz DKCNNHVHQYMVTO-SNVBAGLBSA-N 0 0 240.306 3.845 1 0 in-vivo BHAFRN CC[C@H](C)Oc1cc2c3ccccc3nc-2c[nH]1 ZINC000100640604 171355973 /nfs/dbraw/zinc/35/59/73/171355973.db2.gz DKCNNHVHQYMVTO-JTQLQIEISA-N 0 0 240.306 3.845 1 0 in-vivo BHAFRN O=c1cc[nH]c2cc(Oc3ccccc3)ccc12 ZINC000100675317 183305027 /nfs/dbraw/zinc/30/50/27/183305027.db2.gz XIJSXBGFRPKLGZ-UHFFFAOYSA-N 0 0 237.258 3.733 1 0 BHAFRN CC(C)(C)c1[nH]ccc2c3ccccc3nc1-2 ZINC000100761577 188149696 /nfs/dbraw/zinc/14/96/96/188149696.db2.gz DZFFNHIUQGTSHG-UHFFFAOYSA-N 0 0 224.307 3.965 1 0 BHAFRN C/C1=C/CC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1 ZINC000100778052 188149580 /nfs/dbraw/zinc/14/95/80/188149580.db2.gz KDPFMRXIVDLQKX-CUBYMHMKSA-N 0 0 236.355 3.553 1 0 endogenous,in-man BHAFRN CC1=C2CC[C@@](C)(O)[C@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000100778058 571826523 /nfs/dbraw/zinc/82/65/23/571826523.db2.gz FPRYGNYXOFHMLF-GUIRCDHDSA-N 0 0 220.356 3.530 1 0 endogenous,in-man BHAFRN C[C@H]1CCC[C@@]2(C)CC[C@H](C(C)(C)O)C=C12 ZINC000100779310 571830445 /nfs/dbraw/zinc/83/04/45/571830445.db2.gz SRHDLIDOZXPROB-HUBLWGQQSA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN C[C@H]1CCC[C@]2(C)CC[C@H](C(C)(C)O)C=C12 ZINC000100779315 571830567 /nfs/dbraw/zinc/83/05/67/571830567.db2.gz SRHDLIDOZXPROB-SLEUVZQESA-N 0 0 222.372 3.920 1 0 endogenous,in-man BHAFRN CC1=C[C@@]2(C=C[C@H](C)O2)[C@H](C(C)C)CC1 ZINC000100779603 571831332 /nfs/dbraw/zinc/83/13/32/571831332.db2.gz QQLMXACDDRGTPU-IHRRRGAJSA-N 0 0 206.329 3.712 1 0 endogenous,in-man BHAFRN C/C(=C/CC[C@]1(C)[C@H]2C[C@@H]1C(C)=CC2)CO ZINC000100780006 571832184 /nfs/dbraw/zinc/83/21/84/571832184.db2.gz JGINTSAQGRHGMG-DCDVMTSPSA-N 0 0 220.356 3.698 1 0 endogenous,in-man BHAFRN CC1(C)C[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]1CC[C@@]21C ZINC000100781974 571836523 /nfs/dbraw/zinc/83/65/23/571836523.db2.gz CPLGPDHGFNXBOA-SIJPQNPESA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN CC1(C)C[C@H]2[C@@H]1CC[C@@](C)(O)[C@@H]1CC[C@]12C ZINC000100781978 571836613 /nfs/dbraw/zinc/83/66/13/571836613.db2.gz CPLGPDHGFNXBOA-ZZVJUGKHSA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN CC1(C)C[C@@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@@]21C ZINC000100781980 571836490 /nfs/dbraw/zinc/83/64/90/571836490.db2.gz CPLGPDHGFNXBOA-MYYUVRNCSA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN CC1(C)C[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@]12C ZINC000100781982 571836503 /nfs/dbraw/zinc/83/65/03/571836503.db2.gz CPLGPDHGFNXBOA-FMKNKJFCSA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN Cc1cccc(C2=Nc3ncccc3[C@@H](C)C2)c1 ZINC000100801099 179051806 /nfs/dbraw/zinc/05/18/06/179051806.db2.gz JIOPAIHBJURUGO-LBPRGKRZSA-N 0 0 236.318 3.960 1 0 BHAFRN Cc1cccc(C2=Nc3ncccc3[C@H](C)C2)c1 ZINC000100801100 179051833 /nfs/dbraw/zinc/05/18/33/179051833.db2.gz JIOPAIHBJURUGO-GFCCVEGCSA-N 0 0 236.318 3.960 1 0 BHAFRN FC(F)(F)c1[nH]ccc2c3ccccc3nc1-2 ZINC000101170291 180891533 /nfs/dbraw/zinc/89/15/33/180891533.db2.gz VLHDOPYPVDSOLQ-UHFFFAOYSA-N 0 0 236.196 3.687 1 0 BHAFRN c1c2nc3ccccc3nc2[nH]c1-c1ccccc1 ZINC000101248284 183379557 /nfs/dbraw/zinc/37/95/57/183379557.db2.gz UGGXSODFTMLDOO-UHFFFAOYSA-N 0 0 245.285 3.730 1 0 BHAFRN c1ccc(-c2ccnc3c4ccccc4[nH]c32)nc1 ZINC000101367498 183379615 /nfs/dbraw/zinc/37/96/15/183379615.db2.gz PQJHPCWUTUUBLC-UHFFFAOYSA-N 0 0 245.285 3.730 1 0 BHAFRN c1ccc(-c2cnc3c(c2)[nH]c2ccccc23)nc1 ZINC000101387856 183378381 /nfs/dbraw/zinc/37/83/81/183378381.db2.gz AGBVCIIPBONUFX-UHFFFAOYSA-N 0 0 245.285 3.730 1 0 BHAFRN C[C@@H]1CCC[C@H](C)[C@@]12CC[C@@H](C(C)(C)O)C2 ZINC000101514319 177118606 /nfs/dbraw/zinc/11/86/06/177118606.db2.gz AALAEGJKWSYLOG-QVHKTLOISA-N 0 0 224.388 4.000 1 0 BHAFRN COc1ccc(C(N)=CC(=O)C(C)(C)C)cc1 ZINC000101655303 175051881 /nfs/dbraw/zinc/05/18/81/175051881.db2.gz WWQSDWVFTTUVGA-DDOSQFGYSA-N 0 0 233.311 3.551 1 0 BHAFRN Oc1ccc2nc(-c3ccc([18F])cc3)sc2c1 ZINC000101663760 183284307 /nfs/dbraw/zinc/28/43/07/183284307.db2.gz AMGGIBWEIGCKRZ-UMSOTBISSA-N 0 0 244.281 3.808 1 0 BHAFRN Nc1ccc(-c2nc3ccc([18F])cc3s2)cc1 ZINC000101727363 181696866 /nfs/dbraw/zinc/69/68/66/181696866.db2.gz FIHRCVGMRDXVHA-UMSOTBISSA-N 0 0 243.297 3.685 1 0 BHAFRN c1coc(-c2[nH]ccc3c4ccccc4nc2-3)c1 ZINC000102193985 183503378 /nfs/dbraw/zinc/50/33/78/183503378.db2.gz IVFJMBXJAFLXMR-UHFFFAOYSA-N 0 0 234.258 3.928 1 0 BHAFRN Cc1ccc2c(Cl)c(C=O)c(CC=O)nc2c1 ZINC000102204428 178940881 /nfs/dbraw/zinc/94/08/81/178940881.db2.gz WHVFOXBWQGABBY-SNAWJCMRSA-N 0 0 247.681 3.538 1 0 BHAFRN Cc1ccc(-c2ccccc2C2=NCN=N2)cc1 ZINC000102409803 178326951 /nfs/dbraw/zinc/32/69/51/178326951.db2.gz OKOIZTLRSHMQRN-UHFFFAOYSA-N 0 0 235.290 3.832 1 0 BHAFRN O=C1C[C@@H](c2ccco2)Oc2ccc(Cl)cc21 ZINC000103175421 182778214 /nfs/dbraw/zinc/77/82/14/182778214.db2.gz DTAPFCZRVOKVJC-ZDUSSCGKSA-N 0 0 248.665 3.640 1 0 BHAFRN O=C1C[C@H](c2ccco2)Oc2ccc(Cl)cc21 ZINC000103175424 182785411 /nfs/dbraw/zinc/78/54/11/182785411.db2.gz DTAPFCZRVOKVJC-CYBMUJFWSA-N 0 0 248.665 3.640 1 0 BHAFRN Fc1ccc([C@@H]2CC(c3ccccc3)=NO2)cc1 ZINC000103179019 180982448 /nfs/dbraw/zinc/98/24/48/180982448.db2.gz NXCJAQVTNGHLRI-HNNXBMFYSA-N 0 0 241.265 3.691 1 0 BHAFRN Fc1ccc([C@H]2CC(c3ccccc3)=NO2)cc1 ZINC000103179021 180983868 /nfs/dbraw/zinc/98/38/68/180983868.db2.gz NXCJAQVTNGHLRI-OAHLLOKOSA-N 0 0 241.265 3.691 1 0 BHAFRN COc1ccc(C(C)=O)c2c1C(C)(C)CCC2 ZINC000103182013 175068600 /nfs/dbraw/zinc/06/86/00/175068600.db2.gz RORYRFHFOOCDJX-UHFFFAOYSA-N 0 0 232.323 3.512 1 0 BHAFRN Clc1ccc(C2=NOCc3ccccc32)cc1 ZINC000103187211 187460704 /nfs/dbraw/zinc/46/07/04/187460704.db2.gz FOYQGNWWJGDTAD-UHFFFAOYSA-N 0 0 243.693 3.623 1 0 BHAFRN CCCC[C@@H](CC)c1cc(C)cc(=O)o1 ZINC000103203546 168960477 /nfs/dbraw/zinc/96/04/77/168960477.db2.gz VMHGAIDIOHDNRR-LLVKDONJSA-N 0 0 208.301 3.632 1 0 BHAFRN CCCC[C@H](CC)c1cc(C)cc(=O)o1 ZINC000103203548 169001735 /nfs/dbraw/zinc/00/17/35/169001735.db2.gz VMHGAIDIOHDNRR-NSHDSACASA-N 0 0 208.301 3.632 1 0 BHAFRN CCCOc1cccc(OCCC(C)C)c1 ZINC000103208736 169326291 /nfs/dbraw/zinc/32/62/91/169326291.db2.gz LWXHGVVNPPNXFN-UHFFFAOYSA-N 0 0 222.328 3.900 1 0 BHAFRN CCCCCOc1cccc(OCC)c1 ZINC000103208882 168731325 /nfs/dbraw/zinc/73/13/25/168731325.db2.gz LSVJWRXFLXJKHS-UHFFFAOYSA-N 0 0 208.301 3.654 1 0 BHAFRN CCCOc1ccc(OCCC(C)C)cc1 ZINC000103212048 169321121 /nfs/dbraw/zinc/32/11/21/169321121.db2.gz VZYMDDWPGUOONY-UHFFFAOYSA-N 0 0 222.328 3.900 1 0 BHAFRN CCCCOCC[C@@H]1CC=C[C@@H]1OCCCC ZINC000103213373 168904889 /nfs/dbraw/zinc/90/48/89/168904889.db2.gz IXGLRFJSMBPNCR-GJZGRUSLSA-N 0 0 240.387 3.955 1 0 BHAFRN CCn1cc(-c2ocnc2Cl)c2ccccc21 ZINC000103213650 172150004 /nfs/dbraw/zinc/15/00/04/172150004.db2.gz MYUILRSISCHIKL-UHFFFAOYSA-N 0 0 246.697 3.970 1 0 BHAFRN CC[C@H](CCn1cncn1)c1ccc(Cl)cc1 ZINC000103214235 171430306 /nfs/dbraw/zinc/43/03/06/171430306.db2.gz FGAHRGKCLCDNNS-LLVKDONJSA-N 0 0 249.745 3.515 1 0 BHAFRN CCCC[C@H](CCn1cncn1)c1ccccc1 ZINC000103223138 169002646 /nfs/dbraw/zinc/00/26/46/169002646.db2.gz VHXVJECKQORHQR-OAHLLOKOSA-N 0 0 243.354 3.642 1 0 BHAFRN CCCC[C@@H](CCn1cncn1)c1ccccc1 ZINC000103223141 168962867 /nfs/dbraw/zinc/96/28/67/168962867.db2.gz VHXVJECKQORHQR-HNNXBMFYSA-N 0 0 243.354 3.642 1 0 BHAFRN C(=C\C1=Cc2ccccc2OC1)\c1ccncc1 ZINC000103232363 188150698 /nfs/dbraw/zinc/15/06/98/188150698.db2.gz PFZRLUQZNAMNGZ-WAYWQWQTSA-N 0 0 235.286 3.571 1 0 BHAFRN C(=C/C1=Cc2ccccc2OC1)\c1ccccn1 ZINC000103232384 187460365 /nfs/dbraw/zinc/46/03/65/187460365.db2.gz IGWPOLBQCRZXMA-CMDGGOBGSA-N 0 0 235.286 3.571 1 0 BHAFRN CCOC(=O)/C=C/Cc1ccc(C(C)(C)C)cc1 ZINC000103244516 188150568 /nfs/dbraw/zinc/15/05/68/188150568.db2.gz FVWGZBMASWEZCH-SOFGYWHQSA-N 0 0 246.350 3.646 1 0 BHAFRN Oc1ccc(-c2csc3ccccc32)c(O)c1 ZINC000103246393 183263939 /nfs/dbraw/zinc/26/39/39/183263939.db2.gz NRPJYIQZRBZZTI-UHFFFAOYSA-N 0 0 242.299 3.980 1 0 BHAFRN COc1ccc(CCc2ccccc2F)cc1 ZINC000103262868 175093433 /nfs/dbraw/zinc/09/34/33/175093433.db2.gz MTZAQJDGWQRLCO-UHFFFAOYSA-N 0 0 230.282 3.620 1 0 BHAFRN O=c1ccc2ccc(OC3CCCCC3)cc2o1 ZINC000103277533 183001372 /nfs/dbraw/zinc/00/13/72/183001372.db2.gz BAPFZLJZFSZZTH-UHFFFAOYSA-N 0 0 244.290 3.505 1 0 BHAFRN C[C@@H]1CCC(=O)[C@@H](C)C/C=C/C(C)(C)CC1=O ZINC000136440540 259536737 /nfs/dbraw/zinc/53/67/37/259536737.db2.gz MSVVNYKZJZHIJV-YRPDJFBCSA-N 0 0 236.355 3.553 1 0 BHAFRN O=C(Nc1ccccc1)[C@@H]1[C@H]2/C=C/CCCC[C@H]21 ZINC000136527669 182377333 /nfs/dbraw/zinc/37/73/33/182377333.db2.gz QAUWUDWLPNVUBH-HPSGVNBSSA-N 0 0 241.334 3.618 1 0 BHAFRN O=C(Nc1ccccc1)[C@H]1[C@H]2/C=C/CCCC[C@H]21 ZINC000137763223 182377296 /nfs/dbraw/zinc/37/72/96/182377296.db2.gz QAUWUDWLPNVUBH-GHODBHDNSA-N 0 0 241.334 3.618 1 0 BHAFRN Cc1cc2c(c3c1CC[C@H]3C)[C@H](C)[C@H](C)O2 ZINC000140273878 560045217 /nfs/dbraw/zinc/04/52/17/560045217.db2.gz PQVLWUQLBFIWFW-IEBDPFPHSA-N 0 0 216.324 3.929 1 0 biogenic,in-vitro BHAFRN C/C1=C/CC/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 ZINC000169292051 187302998 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WPNNDKHQYVORDG-UHFFFAOYSA-N 0 0 228.682 3.883 1 0 BHAFRN Cc1ccccc1-c1ccc2n[nH]cc2c1 ZINC000169329414 179236333 /nfs/dbraw/zinc/23/63/33/179236333.db2.gz KXZXNLHJKUDAQF-UHFFFAOYSA-N 0 0 208.264 3.538 1 0 BHAFRN CCc1ccccc1-c1ccc2n[nH]cc2c1 ZINC000169329416 171869088 /nfs/dbraw/zinc/86/90/88/171869088.db2.gz MSZQIMOHOGZARD-UHFFFAOYSA-N 0 0 222.291 3.792 1 0 BHAFRN O=C(c1ccn(-c2ccccc2)c1)c1ccccc1 ZINC000169333550 182677789 /nfs/dbraw/zinc/67/77/89/182677789.db2.gz VZSGMMFVBSYQGQ-UHFFFAOYSA-N 0 0 247.297 3.708 1 0 BHAFRN Oc1ccc2c(c1)SC=C(c1ccccc1)O2 ZINC000169334460 183281363 /nfs/dbraw/zinc/28/13/63/183281363.db2.gz CKSOFTOOHLLOMM-UHFFFAOYSA-N 0 0 242.299 3.875 1 0 BHAFRN Oc1ccc(-c2cc(-c3ccccc3)no2)cc1 ZINC000169342534 183263858 /nfs/dbraw/zinc/26/38/58/183263858.db2.gz RZFQSOTXZMNZCM-UHFFFAOYSA-N 0 0 237.258 3.714 1 0 BHAFRN CNc1ncc(-c2cccc3ccccc32)o1 ZINC000169345952 173488089 /nfs/dbraw/zinc/48/80/89/173488089.db2.gz NXYMREXFNWASNB-UHFFFAOYSA-N 0 0 224.263 3.537 1 0 BHAFRN CC1=C2C/C=C(/C)CC/C=C(\C)C[C@@H]2OC1=O ZINC000169368729 168089188 /nfs/dbraw/zinc/08/91/88/168089188.db2.gz SLGKCOCDZZQQLY-NOXSYJIMSA-N 0 0 232.323 3.695 1 0 BHAFRN CC1=C2C/C=C(\C)CC/C=C(/C)C[C@@H]2OC1=O ZINC000169368730 168090241 /nfs/dbraw/zinc/09/02/41/168090241.db2.gz SLGKCOCDZZQQLY-VWBZKRIYSA-N 0 0 232.323 3.695 1 0 BHAFRN CC(C)=C[C@@H]1[C@H](C)CC[C@@H]2[C@@H](C)CC[C@@]21O ZINC000230080447 571852676 /nfs/dbraw/zinc/85/26/76/571852676.db2.gz QGALFKRHZSPTEG-XLWJZTARSA-N 0 0 222.372 3.776 1 0 endogenous,in-man BHAFRN CC1=C[C@]2(C=C[C@@H](C)O2)[C@H](C(C)C)CC1 ZINC000255997553 574421989 /nfs/dbraw/zinc/42/19/89/574421989.db2.gz QQLMXACDDRGTPU-HZSPNIEDSA-N 0 0 206.329 3.712 1 0 endogenous,in-man BHAFRN CC1=CCC[C@]2(C)CC[C@H](C(C)C)C(=O)[C@H]12 ZINC000257506994 571860105 /nfs/dbraw/zinc/86/01/05/571860105.db2.gz OUIUORSUNABXEN-VNHYZAJKSA-N 0 0 220.356 3.984 1 0 endogenous,in-man BHAFRN CC1(C)C[C@@H]2[C@H](C1)[C@@]1(C)CCC[C@]2(C)[C@H]1O ZINC000261497140 571862696 /nfs/dbraw/zinc/86/26/96/571862696.db2.gz MJYUBUQHKCAJQR-LYOXDTQASA-N 0 0 222.372 3.610 1 0 endogenous,in-man BHAFRN C[C@H](OC(=O)Cc1ccccc1)c1ccccc1 ZINC000000399604 177019698 /nfs/dbraw/zinc/01/96/98/177019698.db2.gz RVPFKYFDINHICG-ZDUSSCGKSA-N 0 0 240.302 3.534 2 0 BHAFRN C[C@@H](OC(=O)Cc1ccccc1)c1ccccc1 ZINC000000399605 176001692 /nfs/dbraw/zinc/00/16/92/176001692.db2.gz RVPFKYFDINHICG-CYBMUJFWSA-N 0 0 240.302 3.534 2 0 BHAFRN CC1=CCC[C@@H](C)[C@@]12CC[C@@H](C(C)(C)O)C2 ZINC000001559988 168102468 /nfs/dbraw/zinc/10/24/68/168102468.db2.gz ICWHTQRTTHCUHW-UMVBOHGHSA-N 0 0 222.372 3.920 2 0 biogenic,in-vitro BHAFRN CC1=CC[C@H](/C=C/[C@@H](C)[C@@H](C)O)C1(C)C ZINC000005767076 168120736 /nfs/dbraw/zinc/12/07/36/168120736.db2.gz RNLHVODSMDJCBR-SOXFDPDSSA-N 0 0 208.345 3.552 2 0 BHAFRN CCCCC[C@H]1[C@H](C)CC[C@@H]1OC(C)=O ZINC000005821041 168741462 /nfs/dbraw/zinc/74/14/62/168741462.db2.gz QPFLWOSNOVCWND-WXHSDQCUSA-N 0 0 212.333 3.545 2 0 BHAFRN CCCCC[C@H]1[C@@H](C)CC[C@@H]1OC(C)=O ZINC000005821051 384131789 /nfs/dbraw/zinc/13/17/89/384131789.db2.gz QPFLWOSNOVCWND-DRZSPHRISA-N 0 0 212.333 3.545 2 0 BHAFRN C[C@@H](O)[C@H](C)C[C@@H]1[C@H](C)CCCC1(C)C ZINC000006030819 342772821 /nfs/dbraw/zinc/77/28/21/342772821.db2.gz HMENPFAAAQWASO-FDYHWXHSSA-N 0 0 212.377 3.856 2 0 BHAFRN C[C@@H](O)[C@H](C)C[C@H]1[C@H](C)CCCC1(C)C ZINC000006030830 176062435 /nfs/dbraw/zinc/06/24/35/176062435.db2.gz HMENPFAAAQWASO-LPWJVIDDSA-N 0 0 212.377 3.856 2 0 BHAFRN C[C@@H](O)[C@H](C)C[C@@H]1[C@@H](C)CCCC1(C)C ZINC000006037497 177069631 /nfs/dbraw/zinc/06/96/31/177069631.db2.gz HMENPFAAAQWASO-UMSGYPCISA-N 0 0 212.377 3.856 2 0 BHAFRN C[C@@H](O)[C@H](C)C[C@H]1[C@@H](C)CCCC1(C)C ZINC000006037504 177069535 /nfs/dbraw/zinc/06/95/35/177069535.db2.gz HMENPFAAAQWASO-LOWDOPEQSA-N 0 0 212.377 3.856 2 0 BHAFRN CC1=CC[C@H](/C=C/[C@H](C)[C@@H](C)O)C1(C)C ZINC000034095840 168120706 /nfs/dbraw/zinc/12/07/06/168120706.db2.gz RNLHVODSMDJCBR-KBYQYCLXSA-N 0 0 208.345 3.552 2 0 BHAFRN CC(=O)[C@@H]1Sc2cccc(Cl)c2C=C1C ZINC000086860960 385053576 /nfs/dbraw/zinc/05/35/76/385053576.db2.gz JIIYBMZDHLVRBL-GFCCVEGCSA-N 0 0 238.739 3.807 2 0 BHAFRN ClC1(Cl)C=CC(Cl)(Cl)CC1 ZINC000086861352 385055903 /nfs/dbraw/zinc/05/59/03/385055903.db2.gz SEMQLAYRVACOFI-UHFFFAOYSA-N 0 0 219.926 3.684 2 0 BHAFRN FC(F)(F)C1(C(F)(F)F)C=CC=CC1 ZINC000086861360 385055468 /nfs/dbraw/zinc/05/54/68/385055468.db2.gz IQAJCVJHFMYKJR-UHFFFAOYSA-N 0 0 216.124 3.614 2 0 BHAFRN CC(=O)c1c(C)cccc1Cc1cccs1 ZINC000086862101 322962839 /nfs/dbraw/zinc/96/28/39/322962839.db2.gz ZLCNIGKYXRQSLJ-UHFFFAOYSA-N 0 0 230.332 3.850 2 0 BHAFRN O=c1occ(-c2ccccc2)cc1-c1ccccc1 ZINC000086863137 183013646 /nfs/dbraw/zinc/01/36/46/183013646.db2.gz LLRMTLPNHKNZON-UHFFFAOYSA-N 0 0 248.281 3.974 2 0 BHAFRN Cc1cc(F)cc(Cc2cccs2)c1 ZINC000086863984 178078102 /nfs/dbraw/zinc/07/81/02/178078102.db2.gz HZAXVRAMHCMAML-UHFFFAOYSA-N 0 0 206.285 3.786 2 0 BHAFRN O=[PH2][C@@H](Cc1ccccc1)c1ccccc1 ZINC000086864895 385057300 /nfs/dbraw/zinc/05/73/00/385057300.db2.gz YCKGASMNRUNKCN-AWEZNQCLSA-N 0 0 230.247 3.727 2 0 BHAFRN O=[PH2][C@H](Cc1ccccc1)c1ccccc1 ZINC000086864896 385057694 /nfs/dbraw/zinc/05/76/94/385057694.db2.gz YCKGASMNRUNKCN-CQSZACIVSA-N 0 0 230.247 3.727 2 0 BHAFRN C/C(=C\[C@H]1CC[C@H](C)[C@H]2CCC(C)=C21)CO ZINC000086864995 168091115 /nfs/dbraw/zinc/09/11/15/168091115.db2.gz KIQXKOUFPHTUQS-WUNCQWLGSA-N 0 0 220.356 3.698 2 0 BHAFRN c1cc2ccc(OCc3ccccc3)cc2[nH]1 ZINC000100489505 187977225 /nfs/dbraw/zinc/97/72/25/187977225.db2.gz GZTRLSISJSICGN-UHFFFAOYSA-N 0 0 223.275 3.524 2 0 BHAFRN CC(=O)[C@H]1Sc2cccc(Cl)c2C=C1C ZINC000100493527 384644896 /nfs/dbraw/zinc/64/48/96/384644896.db2.gz JIIYBMZDHLVRBL-LBPRGKRZSA-N 0 0 238.739 3.807 2 0 BHAFRN Fc1ccc(-c2ccc3cc[nH]c3c2)cc1 ZINC000100495841 180957293 /nfs/dbraw/zinc/95/72/93/180957293.db2.gz BRJPPHKUSGFJLW-UHFFFAOYSA-N 0 0 211.239 3.751 2 0 BHAFRN CC1=CC[C@H](/C=C/[C@@H](C)[C@H](C)O)C1(C)C ZINC000101244035 344419163 /nfs/dbraw/zinc/41/91/63/344419163.db2.gz RNLHVODSMDJCBR-MKRKITCNSA-N 0 0 208.345 3.552 2 0 BHAFRN COc1ccc(N(C)c2ccc(C)cc2)cc1 ZINC000113416595 368341507 /nfs/dbraw/zinc/34/15/07/368341507.db2.gz PLDLILJGPGKHFZ-UHFFFAOYSA-N 0 0 227.307 3.772 2 0 BHAFRN CC(P)(c1ccccc1)c1ccccc1 ZINC000114691874 368343753 /nfs/dbraw/zinc/34/37/53/368343753.db2.gz YCHMZRBKZPZYPO-UHFFFAOYSA-N 0 0 214.248 3.825 2 0 BHAFRN C[C@H](c1cccnc1)c1cccc(Cl)c1 ZINC000168478886 347404018 /nfs/dbraw/zinc/40/40/18/347404018.db2.gz KTMPOROORHXMKO-JTQLQIEISA-N 0 0 217.699 3.887 2 0 BHAFRN C[C@@H](c1cccnc1)c1cccc(Cl)c1 ZINC000168478977 347403808 /nfs/dbraw/zinc/40/38/08/347403808.db2.gz KTMPOROORHXMKO-SNVBAGLBSA-N 0 0 217.699 3.887 2 0 BHAFRN O[C@@](Cl)(c1ccc(Cl)cc1)C1CCCC1 ZINC000201495422 368353961 /nfs/dbraw/zinc/35/39/61/368353961.db2.gz JAOGUNIJOAVFRN-GFCCVEGCSA-N 0 0 245.149 3.914 2 0 BHAFRN O[C@](Cl)(c1ccc(Cl)cc1)C1CCCC1 ZINC000201495452 368354411 /nfs/dbraw/zinc/35/44/11/368354411.db2.gz JAOGUNIJOAVFRN-LBPRGKRZSA-N 0 0 245.149 3.914 2 0 BHAFRN CC1=CC[C@H](/C=C/[C@H](C)[C@H](C)O)C1(C)C ZINC000205094034 411444934 /nfs/dbraw/zinc/44/49/34/411444934.db2.gz RNLHVODSMDJCBR-GTFJTLSCSA-N 0 0 208.345 3.552 2 0 BHAFRN Cc1ccc(N(C)c2ccccc2C)cc1CO ZINC000205425178 388583756 /nfs/dbraw/zinc/58/37/56/388583756.db2.gz OBYUXEIWIBFGQX-UHFFFAOYSA-N 0 0 241.334 3.564 2 0 BHAFRN Clc1ccncc1-c1c[nH]c2ccccc12 ZINC000205429519 348515829 /nfs/dbraw/zinc/51/58/29/348515829.db2.gz UDLVHLQUJLDTAN-UHFFFAOYSA-N 0 0 228.682 3.883 2 0 BHAFRN Cc1cc2c(c(C)c1)[C@@]21C=Cc2ccccc2N1 ZINC000205449240 348519783 /nfs/dbraw/zinc/51/97/83/348519783.db2.gz VTNCYZWLJBHKJE-QGZVFWFLSA-N 0 0 233.314 3.999 2 0 BHAFRN Cl[C@]1(Nc2ccccc2)C=CC=CC1 ZINC000205449547 347445536 /nfs/dbraw/zinc/44/55/36/347445536.db2.gz KWSQFHKKQTUNJW-LBPRGKRZSA-N 0 0 205.688 3.550 2 0 BHAFRN Cl[C@@]1(Nc2ccccc2)C=CC=CC1 ZINC000205449562 348519782 /nfs/dbraw/zinc/51/97/82/348519782.db2.gz KWSQFHKKQTUNJW-GFCCVEGCSA-N 0 0 205.688 3.550 2 0 BHAFRN CO[C@@]1(C)C=C[C@H](Nc2ccccc2)C(C)(C)C1 ZINC000205462256 491096792 /nfs/dbraw/zinc/09/67/92/491096792.db2.gz FQYGPSSZBLENLK-HOCLYGCPSA-N 0 0 245.366 3.858 2 0 BHAFRN CO[C@]1(C)C=C[C@H](Nc2ccccc2)C(C)(C)C1 ZINC000205462268 491096790 /nfs/dbraw/zinc/09/67/90/491096790.db2.gz FQYGPSSZBLENLK-GOEBONIOSA-N 0 0 245.366 3.858 2 0 BHAFRN CO[C@@]1(C)C=C[C@@H](Nc2ccccc2)C(C)(C)C1 ZINC000205462284 491096801 /nfs/dbraw/zinc/09/68/01/491096801.db2.gz FQYGPSSZBLENLK-ZBFHGGJFSA-N 0 0 245.366 3.858 2 0 BHAFRN CO[C@]1(C)C=C[C@@H](Nc2ccccc2)C(C)(C)C1 ZINC000205462295 491096827 /nfs/dbraw/zinc/09/68/27/491096827.db2.gz FQYGPSSZBLENLK-GDBMZVCRSA-N 0 0 245.366 3.858 2 0 BHAFRN FC(F)(F)C1C=C=C(c2ccccc2)C=C1 ZINC000604923161 350199780 /nfs/dbraw/zinc/19/97/80/350199780.db2.gz ZVWJKUMQGOXKHW-UHFFFAOYSA-N 0 0 221.201 3.932 2 0 BHAFRN c1ncn2c1c(-c1ccccc1)nc1ccccc12 ZINC000000007564 183383277 /nfs/dbraw/zinc/38/32/77/183383277.db2.gz HREKZDQONXNENG-UHFFFAOYSA-N 0 0 245.285 3.550 3 0 BHAFRN c1cc(-c2ccccn2)sc1-c1ccccn1 ZINC000000133361 183379141 /nfs/dbraw/zinc/37/91/41/183379141.db2.gz NIJMGWPTVYSTCQ-UHFFFAOYSA-N 0 0 238.315 3.872 3 0 BHAFRN O=c1ccc2c([nH]1)CCCCCCCCCC2 ZINC000000297030 183001124 /nfs/dbraw/zinc/00/11/24/183001124.db2.gz HDBMXVSAUJJCCE-UHFFFAOYSA-N 0 0 233.355 3.594 3 0 BHAFRN Cc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@]21C ZINC000003472830 187927716 /nfs/dbraw/zinc/92/77/16/187927716.db2.gz JZECOIINDLDHBV-BBRMVZONSA-N 0 0 228.335 3.568 3 0 in-vitro BHAFRN CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C ZINC000003978565 168132256 /nfs/dbraw/zinc/13/22/56/168132256.db2.gz LHYHMMRYTDARSZ-BYNSBNAKSA-N 0 0 222.372 3.776 3 0 endogenous,in-man BHAFRN CC1=C[C@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 ZINC000003978566 168132408 /nfs/dbraw/zinc/13/24/08/168132408.db2.gz LHYHMMRYTDARSZ-LXTVHRRPSA-N 0 0 222.372 3.776 3 0 endogenous,in-man BHAFRN CCOc1c2c(nc3ccc(Cl)cc31)CCC2 ZINC000004004196 170515826 /nfs/dbraw/zinc/51/58/26/170515826.db2.gz USBYODDZDLQESC-UHFFFAOYSA-N 0 0 247.725 3.776 3 0 BHAFRN c1cc2nc(-c3ccccc3)ccc2s1 ZINC000012478036 183379366 /nfs/dbraw/zinc/37/93/66/183379366.db2.gz MQBBJLZSNDAWTN-UHFFFAOYSA-N 0 0 211.289 3.963 3 0 BHAFRN Cc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1 ZINC000013111140 178317802 /nfs/dbraw/zinc/31/78/02/178317802.db2.gz VCYZKLFXEAREHG-UHFFFAOYSA-N 0 0 249.313 3.812 3 0 BHAFRN c1c2ccccc2[nH]c1CCc1ccccc1 ZINC000034416152 183394902 /nfs/dbraw/zinc/39/49/02/183394902.db2.gz LRPSUHIGFBBGHP-UHFFFAOYSA-N 0 0 221.303 3.953 3 0 BHAFRN Oc1ccc(-c2ccccc2F)c2cccnc12 ZINC000036381418 183263907 /nfs/dbraw/zinc/26/39/07/183263907.db2.gz AZMPNDKCBUEXJV-UHFFFAOYSA-N 0 0 239.249 3.747 3 0 BHAFRN Oc1ccc(CCc2ccccc2)c2cccnc12 ZINC000036381419 183268458 /nfs/dbraw/zinc/26/84/58/183268458.db2.gz BQZMRISVTJDRJE-UHFFFAOYSA-N 0 0 249.313 3.726 3 0 BHAFRN COC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C ZINC000036386596 173742991 /nfs/dbraw/zinc/74/29/91/173742991.db2.gz GJIKMPIOHAWERW-YUTCNCBUSA-N 0 0 246.350 3.625 3 0 BHAFRN COc1ccc2cc(-c3ccsc3)ncc2c1 ZINC000036388888 175224149 /nfs/dbraw/zinc/22/41/49/175224149.db2.gz STOHIIPAPCWUAS-UHFFFAOYSA-N 0 0 241.315 3.972 3 0 BHAFRN c1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1 ZINC000038255892 183379228 /nfs/dbraw/zinc/37/92/28/183379228.db2.gz OOYRZAMSXKKWKK-UHFFFAOYSA-N 0 0 249.269 3.631 3 0 BHAFRN Oc1cccc2cc(Nc3ccccc3)cnc12 ZINC000061942091 183297800 /nfs/dbraw/zinc/29/78/00/183297800.db2.gz BPJXTVCIZAREGR-UHFFFAOYSA-N 0 0 236.274 3.684 3 0 BHAFRN Cc1cc(N2CCC[C@@H]2C)nc2ccccc12 ZINC000070463099 178114983 /nfs/dbraw/zinc/11/49/83/178114983.db2.gz KGYPMFJTTSZSIG-LBPRGKRZSA-N 0 0 226.323 3.532 3 0 BHAFRN