smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@H](Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)[O-] ZINC000000588575 581098288 /nfs/dbraw/zinc/09/82/88/581098288.db2.gz RJPILEUQKHRVTM-RUZDIDTESA-N -1 0 402.490 5.300 1 0 HKAFRM CCO[C@H](Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)[O-] ZINC000000588577 581098235 /nfs/dbraw/zinc/09/82/35/581098235.db2.gz DSPWOPXVRYCAHU-RUZDIDTESA-N -1 0 418.489 5.426 1 0 HKAFRM Cc1c(N2CCc3c2cccc3-c2ccccc2F)nc2ccc(F)cc2c1C(=O)[O-] ZINC000001890887 581093716 /nfs/dbraw/zinc/09/37/16/581093716.db2.gz VIPZZIFZCPGBGA-UHFFFAOYSA-N -1 0 416.427 5.881 1 0 HKAFRM CC(C)=CCc1c2c(c([O-])c3c(=O)c(O)c(-c4ccccc4)oc13)C=CC(C)(C)O2 ZINC000003197583 560188696 /nfs/dbraw/zinc/18/86/96/560188696.db2.gz BPGVKIFGOXGHPB-UHFFFAOYSA-N -1 0 404.462 5.564 1 0 in-vitro HKAFRM Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C ZINC000003777394 560189422 /nfs/dbraw/zinc/18/94/22/560189422.db2.gz WZXFXUCKNJCHJG-ZVBGSRNCSA-N -1 0 410.473 5.376 1 0 in-vitro HKAFRM O=C([N-][C@H]1CCCN2c3cc(Cl)ccc3Sc3ccccc3[C@H]12)C(F)(F)F ZINC000003818363 132268902 /nfs/dbraw/zinc/26/89/02/132268902.db2.gz SAFRZFXMHWSCDN-SUMWQHHRSA-N -1 0 412.864 5.193 1 0 HKAFRM FC(F)(F)C(=S)[N-][C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12 ZINC000003818364 132268848 /nfs/dbraw/zinc/26/88/48/132268848.db2.gz YVBHMLCAFDNLEA-SUMWQHHRSA-N -1 0 412.864 5.635 1 0 HKAFRM CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)[O-] ZINC000003819472 581098281 /nfs/dbraw/zinc/09/82/81/581098281.db2.gz IARLQHYKUDROPT-GDNFTRMYSA-N -1 0 416.517 5.868 1 0 HKAFRM CC(C)=CCC1=C([O-])C(CC=C(C)C)=C2OC(c3ccc(O)cc3)C(=O)C(O)=C2C1=O ZINC000003871182 291285959 /nfs/dbraw/zinc/28/59/59/291285959.db2.gz HKKPHUAEOHCSKC-UHFFFAOYSA-N -1 0 422.477 5.300 1 0 biogenic,in-vitro HKAFRM COc1ccc(-c2c([O-])oc3c(cc4c(c3CC=C(C)C)OC(C)(C)CC4)c2=O)cc1 ZINC000004175651 560197369 /nfs/dbraw/zinc/19/73/69/560197369.db2.gz RHTDUAVQLTUWGH-UHFFFAOYSA-N -1 0 420.505 5.787 1 0 in-vitro HKAFRM CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)[O-])cc4)SCCS3)ccc21 ZINC000005762193 581093100 /nfs/dbraw/zinc/09/31/00/581093100.db2.gz NWFLPURWUQNLIV-UHFFFAOYSA-N -1 0 412.620 6.415 1 0 HKAFRM CC(C)=CCc1c([O-])c2c(-c3ccccc3)cc(=O)oc2c(C(=O)CC(C)C)c1O ZINC000009223151 571693111 /nfs/dbraw/zinc/69/31/11/571693111.db2.gz SBHOAZQBEGVQLJ-UHFFFAOYSA-N -1 0 406.478 5.609 1 0 endogenous,in-man HKAFRM O=C([O-])c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000012358143 581101356 /nfs/dbraw/zinc/10/13/56/581101356.db2.gz RHNGSZQNJSTEEB-UHFFFAOYSA-N -1 0 422.289 5.584 1 0 HKAFRM CCO[C@@H](Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)[O-] ZINC000012358183 581098217 /nfs/dbraw/zinc/09/82/17/581098217.db2.gz DSPWOPXVRYCAHU-VWLOTQADSA-N -1 0 418.489 5.426 1 0 HKAFRM CCO[C@@H](Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)[O-] ZINC000012358185 581098315 /nfs/dbraw/zinc/09/83/15/581098315.db2.gz RJPILEUQKHRVTM-VWLOTQADSA-N -1 0 402.490 5.300 1 0 HKAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358315 581097526 /nfs/dbraw/zinc/09/75/26/581097526.db2.gz SXPBKUBQICKJQP-INIZCTEOSA-N -1 0 408.416 5.183 1 0 HKAFRM CC[C@H](Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358316 581097509 /nfs/dbraw/zinc/09/75/09/581097509.db2.gz SXPBKUBQICKJQP-MRXNPFEDSA-N -1 0 408.416 5.183 1 0 HKAFRM CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)[O-])c1ccc(C(C)C)cc1 ZINC000012358585 581095043 /nfs/dbraw/zinc/09/50/43/581095043.db2.gz BLBKQSCECDPYAW-VWLOTQADSA-N -1 0 410.554 6.512 1 0 HKAFRM CC(C)=CCc1c2oc(=O)cc(-c3ccccc3)c2c([O-])c2c1O[C@H](C)[C@@H](C)C2=O ZINC000013382520 291286380 /nfs/dbraw/zinc/28/63/80/291286380.db2.gz LCHRCBXGRPWRBG-HUUCEWRRSA-N -1 0 404.462 5.274 1 0 biogenic,in-vitro HKAFRM CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c([O-])c3c(=O)c21)C=CC(C)(C)O4 ZINC000013411949 571700417 /nfs/dbraw/zinc/70/04/17/571700417.db2.gz UEENYRGPBCHSLB-GOSISDBHSA-N -1 0 418.445 5.455 1 0 endogenous,in-man HKAFRM CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c([O-])c3c(=O)c21)C=CC(C)(C)O4 ZINC000013411952 571700804 /nfs/dbraw/zinc/70/08/04/571700804.db2.gz UEENYRGPBCHSLB-SFHVURJKSA-N -1 0 418.445 5.455 1 0 endogenous,in-man HKAFRM Cc1c(C)c2c(c([C@@H](CCCCCC(=O)[O-])c3ccc(F)cc3)c1O)CCCC2=O ZINC000013456433 581092453 /nfs/dbraw/zinc/09/24/53/581092453.db2.gz CSYKJFXMLXGRPX-IBGZPJMESA-N -1 0 412.501 5.834 1 0 HKAFRM Cc1c(C)c2c(c([C@H](CCCCCC(=O)[O-])c3ccc(F)cc3)c1O)CCCC2=O ZINC000013456437 581092294 /nfs/dbraw/zinc/09/22/94/581092294.db2.gz CSYKJFXMLXGRPX-LJQANCHMSA-N -1 0 412.501 5.834 1 0 HKAFRM Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)[O-])cc1 ZINC000013489475 581094425 /nfs/dbraw/zinc/09/44/25/581094425.db2.gz CYZPDBCUTFGAPE-UHFFFAOYSA-N -1 0 405.372 5.265 1 0 HKAFRM Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(OCC(=O)[O-])c(C)c1 ZINC000013489478 581093687 /nfs/dbraw/zinc/09/36/87/581093687.db2.gz KYABLFQOPKKJCJ-UHFFFAOYSA-N -1 0 421.371 5.020 1 0 HKAFRM CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)[O-] ZINC000013527151 581095033 /nfs/dbraw/zinc/09/50/33/581095033.db2.gz ASAHJGAFFOJUCI-BSDMPFPKSA-N -1 0 418.524 7.102 1 0 HKAFRM CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)[O-] ZINC000013527158 581094992 /nfs/dbraw/zinc/09/49/92/581094992.db2.gz DYOYTHHXUKCMEU-OZOLYBCPSA-N -1 0 414.517 6.976 1 0 HKAFRM CC(/C=C/C=C(/C)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F)=C\C(=O)[O-] ZINC000013587540 581097141 /nfs/dbraw/zinc/09/71/41/581097141.db2.gz IIGXFBSZCFYBHM-JCBBLABWSA-N -1 0 416.464 6.704 1 0 HKAFRM Cc1cc(N[C@@H](Cc2ccccc2)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(C)C)c1 ZINC000013602479 581093066 /nfs/dbraw/zinc/09/30/66/581093066.db2.gz BECVQSYLFSXWHG-QHCPKHFHSA-N -1 0 419.521 6.033 1 0 HKAFRM Cc1cc(N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(C)C)c1 ZINC000013602482 581092980 /nfs/dbraw/zinc/09/29/80/581092980.db2.gz BECVQSYLFSXWHG-HSZRJFAPSA-N -1 0 419.521 6.033 1 0 HKAFRM O=C([O-])CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1 ZINC000013643214 581098106 /nfs/dbraw/zinc/09/81/06/581098106.db2.gz UQABRPIJAIHKQN-UHFFFAOYSA-N -1 0 420.141 5.188 1 0 HKAFRM CCCc1cc(C(=O)c2ccccc2)cc(CCC)c1O[C@@H](C(=O)[O-])c1ccccc1 ZINC000013646450 581095054 /nfs/dbraw/zinc/09/50/54/581095054.db2.gz MKPLSEQCTOWGFL-AREMUKBSSA-N -1 0 416.517 6.027 1 0 HKAFRM CCCc1cc(C(=O)c2ccccc2)cc(CCC)c1O[C@H](C(=O)[O-])c1ccccc1 ZINC000013646452 581095051 /nfs/dbraw/zinc/09/50/51/581095051.db2.gz MKPLSEQCTOWGFL-SANMLTNESA-N -1 0 416.517 6.027 1 0 HKAFRM O=C([O-])CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013727305 581102158 /nfs/dbraw/zinc/10/21/58/581102158.db2.gz GTHXZOHZILOAFR-UHFFFAOYSA-N -1 0 413.473 6.309 1 0 HKAFRM CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)[O-])cc3)c(Br)cc21 ZINC000013738446 581093109 /nfs/dbraw/zinc/09/31/09/581093109.db2.gz OEYIMBQHYPIFJN-UHFFFAOYSA-N -1 0 415.327 5.727 1 0 HKAFRM O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCO ZINC000014454631 560221691 /nfs/dbraw/zinc/22/16/91/560221691.db2.gz GGDUSUKUCOFETL-UHFFFAOYSA-N -1 0 412.699 8.426 1 0 in-vitro HKAFRM C=C1OC(=O)C(CCCCCCCCCCCCCc2ccc3c(c2)OCO3)=C1[O-] ZINC000014557335 291282972 /nfs/dbraw/zinc/28/29/72/291282972.db2.gz CRCRYZRLFQWUDJ-UHFFFAOYSA-N -1 0 414.542 6.522 1 0 biogenic,in-vitro HKAFRM CC(C)=CCc1c([O-])cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(=O)c2c1O ZINC000014558329 291286401 /nfs/dbraw/zinc/28/64/01/291286401.db2.gz BKDCZFLMVDSLJS-UHFFFAOYSA-N -1 0 420.461 5.270 1 0 biogenic,in-vitro HKAFRM CC(C)=CCC/C(C)=C/CC1=C([O-])C=C2OC(c3ccc(O)cc3)C(=O)C(O)=C2C1=O ZINC000014584389 560222341 /nfs/dbraw/zinc/22/23/41/560222341.db2.gz MBIJQAHZUBUPNM-VIZOYTHASA-N -1 0 422.477 5.518 1 0 in-vitro HKAFRM CC[C@@H](C)C(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c(CC=C(C)C)c1O ZINC000014585945 574413516 /nfs/dbraw/zinc/41/35/16/574413516.db2.gz YALRCXHVQYBSJC-OAHLLOKOSA-N -1 0 406.478 5.609 1 0 endogenous,in-man HKAFRM CC[C@H](C)C(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c(CC=C(C)C)c1O ZINC000014585947 574413480 /nfs/dbraw/zinc/41/34/80/574413480.db2.gz YALRCXHVQYBSJC-HNNXBMFYSA-N -1 0 406.478 5.609 1 0 endogenous,in-man HKAFRM CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000014585998 571712397 /nfs/dbraw/zinc/71/23/97/571712397.db2.gz ZZRRSYITGMMRPP-OAHLLOKOSA-N -1 0 406.478 5.609 1 0 endogenous,in-man HKAFRM CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000014586000 571712413 /nfs/dbraw/zinc/71/24/13/571712413.db2.gz ZZRRSYITGMMRPP-HNNXBMFYSA-N -1 0 406.478 5.609 1 0 endogenous,in-man HKAFRM CC(C)CC(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)C=C2 ZINC000014586144 571712899 /nfs/dbraw/zinc/71/28/99/571712899.db2.gz VSDJRZADBKXDHP-UHFFFAOYSA-N -1 0 404.462 5.579 1 0 endogenous,in-man HKAFRM O=C([O-])CCCCCCCCCCCCCCCCCCc1ccc2c(c1)OCO2 ZINC000014591320 291298714 /nfs/dbraw/zinc/29/87/14/291298714.db2.gz FOKXWQYKVUZPMN-UHFFFAOYSA-N -1 0 418.618 7.674 1 0 biogenic,in-vitro HKAFRM CC[C@@H](C)CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000014591988 560222715 /nfs/dbraw/zinc/22/27/15/560222715.db2.gz QKVYEHVFHQOMSA-AREMUKBSSA-N -1 0 410.727 9.699 1 0 in-vitro HKAFRM CC[C@H](C)CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000014591989 560222707 /nfs/dbraw/zinc/22/27/07/560222707.db2.gz QKVYEHVFHQOMSA-SANMLTNESA-N -1 0 410.727 9.699 1 0 in-vitro HKAFRM CC[C@H](C)C(=O)c1c2oc(C(C)(C)O)cc2c2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000014616137 560223145 /nfs/dbraw/zinc/22/31/45/560223145.db2.gz LPGFEBXRFJLODR-ZDUSSCGKSA-N -1 0 420.461 5.368 1 0 in-vitro HKAFRM CC(C)CC(=O)c1c2oc(C(C)(C)O)cc2c2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000014616140 560223206 /nfs/dbraw/zinc/22/32/06/560223206.db2.gz LCBIHGVAJHDTOY-UHFFFAOYSA-N -1 0 420.461 5.368 1 0 in-vitro HKAFRM C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)[O-])CO ZINC000014654647 571718134 /nfs/dbraw/zinc/71/81/34/571718134.db2.gz OYLSINCAGYDFBO-SDWHTVMGSA-N -1 0 418.574 5.679 1 0 endogenous,in-man HKAFRM CC(C)=CCC/C(C)=C/Cc1c(=O)c2ccc([O-])cc2oc1-c1ccc(O)cc1O ZINC000014688689 571719736 /nfs/dbraw/zinc/71/97/36/571719736.db2.gz VEQHJLTWOODSMA-FRKPEAEDSA-N -1 0 406.478 5.812 1 0 endogenous,in-man HKAFRM CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)[O-] ZINC000014691441 560224589 /nfs/dbraw/zinc/22/45/89/560224589.db2.gz QKXAGRZCXAYBQX-HKRZBUDOSA-N -1 0 424.581 7.129 1 0 biogenic,in-vitro HKAFRM CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)[O-] ZINC000014691443 291283567 /nfs/dbraw/zinc/28/35/67/291283567.db2.gz QKXAGRZCXAYBQX-UATDQJHISA-N -1 0 424.581 7.129 1 0 biogenic,in-vitro HKAFRM CCC1=C[C@](/C=C/c2ccccc2)(CC)[C@@](CC)(C(=O)[O-])[C@@H]2[C@@H](CC)C(=O)[C@H](C)[C@@H]12 ZINC000014713229 560224739 /nfs/dbraw/zinc/22/47/39/560224739.db2.gz ALLQJQBDLUMIQH-UOVLAWSHSA-N -1 0 408.582 6.405 1 0 in-vitro HKAFRM C/C(=C\Cc1cc(C(=O)[O-])ccc1O)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000014718345 560224854 /nfs/dbraw/zinc/22/48/54/560224854.db2.gz RIYHRKNIDKXDII-UEKCLBEQSA-N -1 0 410.598 7.302 1 0 in-vitro HKAFRM CC(C)=CCc1c([O-])cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O ZINC000014727555 291285949 /nfs/dbraw/zinc/28/59/49/291285949.db2.gz MUUDYSFWQUSAOO-UHFFFAOYSA-N -1 0 422.477 5.300 1 0 biogenic,in-vitro HKAFRM COc1c(CC=C(C)C)c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c12 ZINC000014780946 291293394 /nfs/dbraw/zinc/29/33/94/291293394.db2.gz KZXGNZRFSPVMEW-UHFFFAOYSA-N -1 0 420.505 5.897 1 0 biogenic,in-vitro HKAFRM CC1=CCCC(C)(C)[C@H]1CC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)cc3)OC2=CC1=O ZINC000014825106 291290066 /nfs/dbraw/zinc/29/00/66/291290066.db2.gz ZDMLVDJENNJFML-KRWDZBQOSA-N -1 0 422.477 5.207 1 0 biogenic,in-vitro HKAFRM CC(C)=CCc1c([O-])cc(O)c2c(=O)c(-c3ccc4c(c3)C=CC(C)(C)O4)coc12 ZINC000014825201 291285991 /nfs/dbraw/zinc/28/59/91/291285991.db2.gz ZPJWXFWZRLIDMC-UHFFFAOYSA-N -1 0 404.462 5.564 1 0 biogenic,in-vitro HKAFRM CCOc1cccc(-c2cc(F)c(NC(=O)c3ccsc3C(=O)[O-])c(F)c2)c1 ZINC000014960652 581098312 /nfs/dbraw/zinc/09/83/12/581098312.db2.gz FQIHPSGODYSCSJ-UHFFFAOYSA-N -1 0 403.406 5.043 1 0 HKAFRM O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccccc4)cc3)ccc21 ZINC000014977013 581101654 /nfs/dbraw/zinc/10/16/54/581101654.db2.gz FBCPHTWVGJEMIA-QFIPXVFZSA-N -1 0 402.490 5.706 1 0 HKAFRM O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccsc4)cc3)ccc21 ZINC000014977075 581101683 /nfs/dbraw/zinc/10/16/83/581101683.db2.gz YHQDLCWZPPUBLZ-IBGZPJMESA-N -1 0 408.519 5.768 1 0 HKAFRM O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-c4cccnc4)cc3)ccc21 ZINC000014977084 581101671 /nfs/dbraw/zinc/10/16/71/581101671.db2.gz INUNTZWRDQTYAT-FQEVSTJZSA-N -1 0 403.478 5.101 1 0 HKAFRM Cc1cccc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])cc2)n1 ZINC000014977098 581092927 /nfs/dbraw/zinc/09/29/27/581092927.db2.gz JPMPBRCMWMZEJM-NRFANRHFSA-N -1 0 417.505 5.409 1 0 HKAFRM CCCc1c2onc(C)c2ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000014977225 581095016 /nfs/dbraw/zinc/09/50/16/581095016.db2.gz NUTUSSDZMGFKKF-SFHVURJKSA-N -1 0 423.509 5.441 1 0 HKAFRM CCCc1c2cc[nH]c2ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000014977259 581095015 /nfs/dbraw/zinc/09/50/15/581095015.db2.gz COMKHPFSTDCPRN-SFHVURJKSA-N -1 0 407.510 5.473 1 0 HKAFRM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 ZINC000015120702 291284292 /nfs/dbraw/zinc/28/42/92/291284292.db2.gz GLMLQROWOJXFJA-FRKPEAEDSA-N -1 0 406.478 5.812 1 0 biogenic,in-vitro HKAFRM COc1ccc(-c2coc3c(C/C=C(\C)CCC=C(C)C)c([O-])cc(O)c3c2=O)cc1 ZINC000015120703 291295138 /nfs/dbraw/zinc/29/51/38/291295138.db2.gz RWUBJKHMUVFQCA-CAOOACKPSA-N -1 0 420.505 6.115 1 0 biogenic,in-vitro HKAFRM CC1(C)CCc2cc(-c3coc4cc([O-])c5c(c4c3=O)OC(C)(C)CC5)ccc2O1 ZINC000015148357 291289484 /nfs/dbraw/zinc/28/94/84/291289484.db2.gz AAVIPCXEXKHNTR-UHFFFAOYSA-N -1 0 406.478 5.373 1 0 biogenic,in-vitro HKAFRM CC(C)=CCc1cc2c(=O)c(Oc3ccc(O)cc3O)coc2c(CC=C(C)C)c1[O-] ZINC000015204418 291287623 /nfs/dbraw/zinc/28/76/23/291287623.db2.gz JHEJXUTWJYYRFP-UHFFFAOYSA-N -1 0 422.477 5.720 1 0 biogenic,in-vitro HKAFRM COc1ccc2c([O-])c([C@@H](C)/C(C)=C/C/C=C(\C)Cc3cc(C)co3)c(=O)oc2c1 ZINC000015219214 560229574 /nfs/dbraw/zinc/22/95/74/560229574.db2.gz BPQMZQHENRZFOK-IXRGQLGZSA-N -1 0 408.494 6.038 1 0 in-vitro HKAFRM COc1ccc2c([O-])c([C@H](C)/C(C)=C/C/C=C(\C)Cc3cc(C)co3)c(=O)oc2c1 ZINC000015219217 291295420 /nfs/dbraw/zinc/29/54/20/291295420.db2.gz BPQMZQHENRZFOK-MRLFGDPQSA-N -1 0 408.494 6.038 1 0 biogenic,in-vitro HKAFRM CCOc1c(-c2noc3ccc(/C(C)=C/C(=O)[O-])cc32)cc(C(C)C)cc1C(C)C ZINC000026660063 581098252 /nfs/dbraw/zinc/09/82/52/581098252.db2.gz RKEPFESSUYKZDD-MHWRWJLKSA-N -1 0 407.510 6.628 1 0 HKAFRM CCOc1c(-c2n[nH]c3ccc(C(C)=CC(=O)[O-])cc32)cc(C(C)C)cc1C(C)C ZINC000026660151 581098223 /nfs/dbraw/zinc/09/82/23/581098223.db2.gz LWXJNLCQFQPZKN-MHWRWJLKSA-N -1 0 406.526 6.363 1 0 HKAFRM COc1c(-c2csc3ccc(/C(C)=C/C(=O)[O-])cc32)cc(C(C)C)cc1C(C)C ZINC000026661695 581099421 /nfs/dbraw/zinc/09/94/21/581099421.db2.gz PYCVGUGNBZAPOL-CXUHLZMHSA-N -1 0 408.563 7.312 1 0 HKAFRM Cc1ccccc1-c1ccc2c(c1)CSc1c-2nc2ccc(F)cc2c1C(=O)[O-] ZINC000026835676 581093193 /nfs/dbraw/zinc/09/31/93/581093193.db2.gz YIHONJAYBRTBET-UHFFFAOYSA-N -1 0 401.462 6.320 1 0 HKAFRM Cc1ccccc1-c1ccc2c(c1)SCc1c-2nc2ccc(F)cc2c1C(=O)[O-] ZINC000026838657 581092933 /nfs/dbraw/zinc/09/29/33/581092933.db2.gz MPMVDRFOTJRFTF-UHFFFAOYSA-N -1 0 401.462 6.320 1 0 HKAFRM Cc1cccc(-c2ccc3c(c2)CSc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1 ZINC000026840621 581092986 /nfs/dbraw/zinc/09/29/86/581092986.db2.gz WFQIEQWJXQLXSS-UHFFFAOYSA-N -1 0 401.462 6.320 1 0 HKAFRM O=C([O-])c1c2cc(F)ccc2nc2c1C[S@@](=O)c1cc(-c3ccccc3)ccc1-2 ZINC000026840951 581101631 /nfs/dbraw/zinc/10/16/31/581101631.db2.gz NGJZQVMKSBCUMZ-LJAQVGFWSA-N -1 0 403.434 5.027 1 0 HKAFRM O=C([O-])c1c2cc(F)ccc2nc2c1C[S@](=O)c1cc(-c3ccccc3)ccc1-2 ZINC000026840956 581101653 /nfs/dbraw/zinc/10/16/53/581101653.db2.gz NGJZQVMKSBCUMZ-GDLZYMKVSA-N -1 0 403.434 5.027 1 0 HKAFRM Cc1ccc(-c2ccc3c(c2)SCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1 ZINC000026849709 581093157 /nfs/dbraw/zinc/09/31/57/581093157.db2.gz UCKGWAAZCUESGP-UHFFFAOYSA-N -1 0 401.462 6.320 1 0 HKAFRM CCCCC[C@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1N1CCCCC1 ZINC000027563922 535133343 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1 0 HKAFRM CC[C@H](C(=O)[O-])[C@@H]1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21 ZINC000028563288 581097501 /nfs/dbraw/zinc/09/75/01/581097501.db2.gz ZCZWMWGKTOSREI-GMAHTHKFSA-N -1 0 404.510 5.078 1 0 HKAFRM CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21 ZINC000028563290 581097578 /nfs/dbraw/zinc/09/75/78/581097578.db2.gz ZCZWMWGKTOSREI-GGAORHGYSA-N -1 0 404.510 5.078 1 0 HKAFRM CC[C@H](C(=O)[O-])[C@H]1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21 ZINC000028563292 581097492 /nfs/dbraw/zinc/09/74/92/581097492.db2.gz ZCZWMWGKTOSREI-JTHBVZDNSA-N -1 0 404.510 5.078 1 0 HKAFRM CC[C@@H](C(=O)[O-])[C@H]1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21 ZINC000028563294 581097601 /nfs/dbraw/zinc/09/76/01/581097601.db2.gz ZCZWMWGKTOSREI-FYYLOGMGSA-N -1 0 404.510 5.078 1 0 HKAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@@H]2[C@H](C(=O)[O-])C1CC1 ZINC000028563633 581094461 /nfs/dbraw/zinc/09/44/61/581094461.db2.gz OOLVQJBWJFELGB-LADGPHEKSA-N -1 0 417.505 5.412 1 0 HKAFRM 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CC[C@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(C4CCCCC4)oc3C)ccc21 ZINC000028565219 581097579 /nfs/dbraw/zinc/09/75/79/581097579.db2.gz VZZWXAKUDHTJLN-RBBKRZOGSA-N -1 0 411.542 5.793 1 0 HKAFRM CC[C@@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(C4CCCCC4)oc3C)ccc21 ZINC000028565221 581097534 /nfs/dbraw/zinc/09/75/34/581097534.db2.gz VZZWXAKUDHTJLN-IFMALSPDSA-N -1 0 411.542 5.793 1 0 HKAFRM CC[C@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(Cc4ccccc4)oc3C)ccc21 ZINC000028565420 581097529 /nfs/dbraw/zinc/09/75/29/581097529.db2.gz PRGLXNBASSGNQE-GMAHTHKFSA-N -1 0 419.521 5.336 1 0 HKAFRM CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(Cc4ccccc4)oc3C)ccc21 ZINC000028565422 581097540 /nfs/dbraw/zinc/09/75/40/581097540.db2.gz PRGLXNBASSGNQE-GGAORHGYSA-N -1 0 419.521 5.336 1 0 HKAFRM CC[C@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(Cc4ccccc4)oc3C)ccc21 ZINC000028565424 581097548 /nfs/dbraw/zinc/09/75/48/581097548.db2.gz PRGLXNBASSGNQE-JTHBVZDNSA-N -1 0 419.521 5.336 1 0 HKAFRM CC[C@@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(Cc4ccccc4)oc3C)ccc21 ZINC000028565426 581097602 /nfs/dbraw/zinc/09/76/02/581097602.db2.gz PRGLXNBASSGNQE-FYYLOGMGSA-N -1 0 419.521 5.336 1 0 HKAFRM CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)[O-])cc(=O)c3c2Cl)ccc1O ZINC000028572104 581093970 /nfs/dbraw/zinc/09/39/70/581093970.db2.gz REFNRSMJTOAWKU-UHFFFAOYSA-N -1 0 408.237 5.154 1 0 HKAFRM O=C([O-])Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12 ZINC000028822702 581101681 /nfs/dbraw/zinc/10/16/81/581101681.db2.gz ABYFOELKELEOKM-UHFFFAOYSA-N -1 0 417.339 5.313 1 0 HKAFRM CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)[O-])c(C)c2)c(-c2ccco2)c1 ZINC000028890877 581094370 /nfs/dbraw/zinc/09/43/70/581094370.db2.gz OBKIMSJWEBCQKF-LJQANCHMSA-N -1 0 422.521 6.071 1 0 HKAFRM CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)[O-])c(C)c2)c(-c2cocn2)c1 ZINC000028890927 581094394 /nfs/dbraw/zinc/09/43/94/581094394.db2.gz YLFNNNXHMYFDOH-GOSISDBHSA-N -1 0 423.509 5.466 1 0 HKAFRM CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)[O-])c(C)c2)c(-c2ncco2)c1 ZINC000028890931 581094393 /nfs/dbraw/zinc/09/43/93/581094393.db2.gz ZDPYRQHDVDJEMD-GOSISDBHSA-N -1 0 423.509 5.466 1 0 HKAFRM Cc1sc(-c2ccc(C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000028951966 581093080 /nfs/dbraw/zinc/09/30/80/581093080.db2.gz ABJIJOALHMGIMB-IBGZPJMESA-N -1 0 407.535 5.553 1 0 HKAFRM CCc1ccc(-c2nc(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])n2C)cc1 ZINC000028952000 581094447 /nfs/dbraw/zinc/09/44/47/581094447.db2.gz RNVUYHUTJDDRFV-NRFANRHFSA-N -1 0 418.537 5.084 1 0 HKAFRM CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)[O-])c(C)n2C)cc1 ZINC000028952003 581094368 /nfs/dbraw/zinc/09/43/68/581094368.db2.gz XVSDTSJRZSISOE-NRFANRHFSA-N -1 0 418.537 5.084 1 0 HKAFRM COc1ccc(CCC(=O)[O-])cc1-c1cc2c(cc1C)C(C)(C)CC(=O)N2C(C)C ZINC000028952263 132494543 /nfs/dbraw/zinc/49/45/43/132494543.db2.gz QXMUPBOLDWJSOO-UHFFFAOYSA-N -1 0 409.526 5.111 1 0 HKAFRM COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1-c1cc2c(cc1C)C(C)(C)CC(=O)N2C(C)C ZINC000028952274 132494563 /nfs/dbraw/zinc/49/45/63/132494563.db2.gz BMAVXZVUHVOIPQ-QUCCMNQESA-N -1 0 421.537 5.281 1 0 HKAFRM CC(C)=CCc1c(O)cc(O)cc1-c1cc(=O)c2c(O)cc([O-])c(CC=C(C)C)c2o1 ZINC000029042120 291286025 /nfs/dbraw/zinc/28/60/25/291286025.db2.gz XHUUNCPHYWVGFZ-UHFFFAOYSA-N -1 0 422.477 5.300 1 0 biogenic,in-vitro HKAFRM Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)ccc1OCC(=O)[O-] ZINC000029058615 581093702 /nfs/dbraw/zinc/09/37/02/581093702.db2.gz VUAOPQZQOPZBCT-UHFFFAOYSA-N -1 0 423.412 5.425 1 0 HKAFRM Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OCC(=O)[O-] ZINC000029058743 581093646 /nfs/dbraw/zinc/09/36/46/581093646.db2.gz GDYUMLCDKLRQLB-UHFFFAOYSA-N -1 0 423.412 5.425 1 0 HKAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C3CCCCC3)cc2)c1)C(=O)[O-] ZINC000029127285 581097550 /nfs/dbraw/zinc/09/75/50/581097550.db2.gz ZZWHMLRXHBPITO-IBGZPJMESA-N -1 0 423.553 5.326 1 0 HKAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C3CCCCC3)cc2)c1)C(=O)[O-] ZINC000029127286 581097487 /nfs/dbraw/zinc/09/74/87/581097487.db2.gz ZZWHMLRXHBPITO-LJQANCHMSA-N -1 0 423.553 5.326 1 0 HKAFRM CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)[O-])sc32)cc(C(C)C)cc1C(C)C ZINC000029340373 581098251 /nfs/dbraw/zinc/09/82/51/581098251.db2.gz ROMUEEKDVNXHBX-GZTJUZNOSA-N -1 0 422.590 7.702 1 0 HKAFRM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2ccccc2Cl)c1 ZINC000029399031 581093046 /nfs/dbraw/zinc/09/30/46/581093046.db2.gz LDXQUHBKDAHUTN-UHFFFAOYSA-N -1 0 411.841 5.145 1 0 HKAFRM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(-c2cccc(Cl)c2)c1 ZINC000029399890 581093028 /nfs/dbraw/zinc/09/30/28/581093028.db2.gz QBHSVERNSNJTOY-UHFFFAOYSA-N -1 0 411.841 5.145 1 0 HKAFRM Cc1c(-c2cn(C)c3c2cccc3-c2ccccc2)nc2ccc(F)cc2c1C(=O)[O-] ZINC000029464073 581092329 /nfs/dbraw/zinc/09/23/29/581092329.db2.gz ANOLHYXKJDHXNA-UHFFFAOYSA-N -1 0 410.448 6.206 1 0 HKAFRM Cc1c(-c2cccc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-] ZINC000029466413 581092306 /nfs/dbraw/zinc/09/23/06/581092306.db2.gz DMFIHANNHYJDFI-UHFFFAOYSA-N -1 0 407.444 6.868 1 0 HKAFRM O=C([O-])Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl ZINC000034270923 581102078 /nfs/dbraw/zinc/10/20/78/581102078.db2.gz JDODANGOYUAOQT-UHFFFAOYSA-N -1 0 417.288 5.779 1 0 in-vivo HKAFRM Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1 ZINC000035999854 581094423 /nfs/dbraw/zinc/09/44/23/581094423.db2.gz QPJVYLQOALFBLJ-DEOSSOPVSA-N -1 0 414.505 5.495 1 0 in-vitro HKAFRM CC(C)CC(=O)OC[C@H]1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000036088399 291287911 /nfs/dbraw/zinc/28/79/11/291287911.db2.gz ZOILZTWSQHWPGH-AAJQSNIOSA-N -1 0 404.591 5.689 1 0 biogenic,in-vivo HKAFRM CC(/C=C/CN(Cc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)[O-] ZINC000036242013 581097109 /nfs/dbraw/zinc/09/71/09/581097109.db2.gz CGMJFJZFKFWVNY-XOWWARPTSA-N -1 0 419.609 6.875 1 0 HKAFRM O=C1c2c(c(-c3c(F)cccc3F)c3cccnc3c2[O-])CN1Cc1ccc(F)cc1 ZINC000038143453 581101465 /nfs/dbraw/zinc/10/14/65/581101465.db2.gz UJQHSSFAJLJAPH-UHFFFAOYSA-N -1 0 420.390 5.181 1 0 HKAFRM CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CO[P@](=O)([O-])O1 ZINC000040164591 571757081 /nfs/dbraw/zinc/75/70/81/571757081.db2.gz AZRMIMGGEACCGU-KKFOGOCZSA-N -1 0 416.495 5.859 1 0 endogenous,in-man HKAFRM CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1CO[P@](=O)([O-])O1 ZINC000040164592 571757121 /nfs/dbraw/zinc/75/71/21/571757121.db2.gz AZRMIMGGEACCGU-GSNKCQISSA-N -1 0 416.495 5.859 1 0 endogenous,in-man HKAFRM Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1 ZINC000040915578 581094411 /nfs/dbraw/zinc/09/44/11/581094411.db2.gz ZDSICGBVBMSSBE-UROCCOEBSA-N -1 0 412.489 5.576 1 0 HKAFRM Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc(/C=C/C(=O)[O-])cc1Cl ZINC000043014909 581093727 /nfs/dbraw/zinc/09/37/27/581093727.db2.gz HZSNUNIQSKOBFH-HWKANZROSA-N -1 0 422.952 6.587 1 0 HKAFRM CC(C)=CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c([O-])c2c1OC(C)(C)C=C2 ZINC000043060875 291286723 /nfs/dbraw/zinc/28/67/23/291286723.db2.gz GMVWMCZZGCSTMK-UHFFFAOYSA-N -1 0 420.461 5.270 1 0 biogenic,in-vitro HKAFRM Cc1nc(COc2ccc(OCC(=O)[O-])c(C)c2)sc1-c1ccc(Cl)cc1 ZINC000049785492 581093654 /nfs/dbraw/zinc/09/36/54/581093654.db2.gz HUVSXNPATVUAJN-UHFFFAOYSA-N -1 0 403.887 5.123 1 0 HKAFRM CSc1nc(NCC2CCCCC2)c(C(=O)[O-])c(SCc2ccccc2)n1 ZINC000053312957 581099659 /nfs/dbraw/zinc/09/96/59/581099659.db2.gz KPBUHTOQTGBQTG-UHFFFAOYSA-N -1 0 403.573 5.181 1 0 HKAFRM CCCc1nc2cc3ccccc3cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000058563836 581094980 /nfs/dbraw/zinc/09/49/80/581094980.db2.gz FBEQJIXUAGEQMA-UHFFFAOYSA-N -1 0 420.512 6.556 1 0 HKAFRM CC(C)=CCc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc2c(c1O)C=CC(C)(C)O2 ZINC000059735698 574415351 /nfs/dbraw/zinc/41/53/51/574415351.db2.gz GHYDRKXFHRBWGZ-UHFFFAOYSA-N -1 0 420.461 5.270 1 0 endogenous,in-man HKAFRM CC(C)C[C@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@]12C ZINC000070454444 291288473 /nfs/dbraw/zinc/28/84/73/291288473.db2.gz SHCCLCKVNNGCHS-QJHAQPDASA-N -1 0 400.515 5.242 1 0 biogenic,in-vitro HKAFRM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000070455283 291284281 /nfs/dbraw/zinc/28/42/81/291284281.db2.gz KMHJTUNINWRWFT-FRKPEAEDSA-N -1 0 406.478 5.812 1 0 biogenic,in-vitro HKAFRM O=C([O-])CC/C=C/C[C@H](CCCCCC[C@@H]1C=C(CO)CC1)Cc1ccc(O)cc1 ZINC000085489237 291298668 /nfs/dbraw/zinc/29/86/68/291298668.db2.gz QAMRKKHMHVUAKC-KEENAYDUSA-N -1 0 414.586 6.031 1 0 biogenic,in-vitro HKAFRM O=C([O-])CC/C=C1\CC[C@H](c2ccc(O)cc2)[C@@H](CCCCCC[C@@H]2C=CCC2)C1 ZINC000085489245 291298700 /nfs/dbraw/zinc/29/87/00/291298700.db2.gz ZQMKWTFIKQVFIO-FXRIXAOUSA-N -1 0 410.598 7.374 1 0 biogenic,in-vitro HKAFRM CCCC[C@H](O)[C@H](O)/C=C/C(=C/CCCCCCCC(=O)[O-])Cc1cccc(O)c1 ZINC000085490945 291292020 /nfs/dbraw/zinc/29/20/20/291292020.db2.gz ATAJQQPGGBYETR-FGGPWGDWSA-N -1 0 418.574 5.145 1 0 biogenic,in-vitro HKAFRM CCCCC[C@H](O)/C=C/C(=C/CCCCCCCC(=O)[O-])Cc1cccc(O)c1 ZINC000085490977 291292018 /nfs/dbraw/zinc/29/20/18/291292018.db2.gz AFQXEDJRLDNVOM-IMFOIHBISA-N -1 0 402.575 6.174 1 0 biogenic,in-vitro HKAFRM CCCCC[C@H](O)/C=C/C(=C/CCCCCCCC(=O)[O-])CCc1ccccc1 ZINC000085490980 291291807 /nfs/dbraw/zinc/29/18/07/291291807.db2.gz RNIHHPVQKRWFSE-XJNIWNLCSA-N -1 0 400.603 6.858 1 0 biogenic,in-vitro HKAFRM CCCCC[C@H](O)/C=C/C=C/CC1(CC[C@@H](CCC(=O)[O-])CCC(C)C)CCCC1 ZINC000085491023 291292022 /nfs/dbraw/zinc/29/20/22/291292022.db2.gz PFPYIBQENNEECG-ABTUHRKNSA-N -1 0 420.678 7.688 1 0 biogenic,in-vitro HKAFRM CCCCC[C@H]1C=C[C@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CCC2(O)CCCC2)CC1 ZINC000085492916 291292021 /nfs/dbraw/zinc/29/20/21/291292021.db2.gz WPPKZMUCJIDWFE-NEWJYFPISA-N -1 0 422.650 6.247 1 0 biogenic,in-vitro HKAFRM CCCCC[C@@H](O)/C=C\CCCCC[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505910 291291606 /nfs/dbraw/zinc/29/16/06/291291606.db2.gz RNNFUQMZRJKOML-HXDHYDDOSA-N -1 0 418.618 5.765 1 0 biogenic,in-vitro HKAFRM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[O-])O2 ZINC000085588782 571783781 /nfs/dbraw/zinc/78/37/81/571783781.db2.gz FKTCHXAVPYGOSM-CUAXAMRHSA-N -1 0 418.618 6.879 1 0 endogenous,in-man HKAFRM C/C(=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)[O-] ZINC000085588786 571783704 /nfs/dbraw/zinc/78/37/04/571783704.db2.gz LAVCYAUSHCEKED-KYVGBUAPSA-N -1 0 414.586 6.719 1 0 endogenous,in-man HKAFRM Cc1c(C)c2c(cc1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[O-])O2 ZINC000085588792 571783779 /nfs/dbraw/zinc/78/37/79/571783779.db2.gz IITULCXNOMOXAH-YYULODDRSA-N -1 0 404.591 6.570 1 0 endogenous,in-man HKAFRM C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)[O-] ZINC000085588796 571783821 /nfs/dbraw/zinc/78/38/21/571783821.db2.gz QRIWRFHSVDRBRJ-LNRRRGPJSA-N -1 0 400.559 6.411 1 0 endogenous,in-man HKAFRM CC(C)=CCC/C(C)=C\Cc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)cc1O ZINC000095918982 291284700 /nfs/dbraw/zinc/28/47/00/291284700.db2.gz GRRICQNASNJYBZ-CHHVJCJISA-N -1 0 422.477 5.518 1 0 biogenic,in-vitro HKAFRM CO[C@@H]1C(=O)Cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2[C@H]1CC=C(C)C ZINC000100003280 291293081 /nfs/dbraw/zinc/29/30/81/291293081.db2.gz NMUIQJQZSIHEJJ-MYYSRTQBSA-N -1 0 412.482 5.080 1 0 biogenic,in-vitro HKAFRM CC(C)CC(=O)c1c([O-])c2c(-c3ccccc3)cc(=O)oc2c(CC(=O)C(C)C)c1O ZINC000101032525 581095320 /nfs/dbraw/zinc/09/53/20/581095320.db2.gz KRWGFNWOCSIIOI-UHFFFAOYSA-N -1 0 422.477 5.494 1 0 HKAFRM CC(C)=CCc1cc(C([O-])=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O ZINC000101702430 291287369 /nfs/dbraw/zinc/28/73/69/291287369.db2.gz VDOHBGQSFOWYTB-UHFFFAOYSA-N -1 0 408.494 5.277 1 0 biogenic,in-vitro HKAFRM O=C(C=C([O-])c1ccc2ccccc2c1)CCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000102934426 559153570 /nfs/dbraw/zinc/15/35/70/559153570.db2.gz RCKSEMPBRZFDTG-UHFFFAOYSA-N -1 0 413.395 5.419 1 0 HKAFRM CC1(C)C=Cc2cc(C([O-])=CC(=O)c3cc4c(cc3O)OC(C)(C)C=C4)ccc2O1 ZINC000102943567 291288776 /nfs/dbraw/zinc/28/87/76/291288776.db2.gz PHVKLPYOWVVQIN-UHFFFAOYSA-N -1 0 404.462 5.216 1 0 biogenic,in-vitro HKAFRM CC(C)=CCc1cc(C(=O)C=C([O-])c2ccc3c(c2)C=CC(C)(C)O3)c(O)cc1O ZINC000102943573 291287336 /nfs/dbraw/zinc/28/73/36/291287336.db2.gz XTBSNHSJEVANCR-UHFFFAOYSA-N -1 0 406.478 5.246 1 0 biogenic,in-vitro HKAFRM C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)[O-] ZINC000261499000 571863196 /nfs/dbraw/zinc/86/31/96/571863196.db2.gz WVXOMPRLWLXFAP-LDERDYOKSA-N -1 0 416.646 6.453 1 0 endogenous,in-man HKAFRM C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-] ZINC000261499001 571863260 /nfs/dbraw/zinc/86/32/60/571863260.db2.gz WVXOMPRLWLXFAP-LIHGAALDSA-N -1 0 416.646 6.453 1 0 endogenous,in-man HKAFRM C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)[O-] ZINC000261499002 571863244 /nfs/dbraw/zinc/86/32/44/571863244.db2.gz WVXOMPRLWLXFAP-SKUJHJTISA-N -1 0 416.646 6.453 1 0 endogenous,in-man HKAFRM C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)[O-] ZINC000261499003 571863138 /nfs/dbraw/zinc/86/31/38/571863138.db2.gz WVXOMPRLWLXFAP-UFYBJOMGSA-N -1 0 416.646 6.453 1 0 endogenous,in-man HKAFRM CC(C)=CCc1c(=O)c2c([O-])c3c(cc2oc1-c1ccc(O)cc1O)OC(C)(C)C=C3 ZINC000013130923 291285816 /nfs/dbraw/zinc/28/58/16/291285816.db2.gz XIWCDUHPYMOFIL-UHFFFAOYSA-N -1 0 420.461 5.270 3 0 biogenic,in-vitro HKAFRM