smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCOc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000003917813 181058139 /nfs/dbraw/zinc/05/81/39/181058139.db2.gz CPEHTDSISWXBQX-NTCAYCPXSA-N -1 0 324.420 5.247 1 30 DKEFRM C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CC(=O)[O-])C1 ZINC000003981139 181059880 /nfs/dbraw/zinc/05/98/80/181059880.db2.gz JPTYTZASFHUDCV-CZKYVTRISA-N -1 0 316.485 5.596 1 30 DKEFRM CCCCC/C=C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)[O-] ZINC000005510454 181251236 /nfs/dbraw/zinc/25/12/36/181251236.db2.gz VHRUMKCAEVRUBK-UPNCTVPKSA-N -1 0 316.441 5.006 1 30 in-vivo DKEFRM C=C1CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1CCc1ccoc1 ZINC000005567932 181257724 /nfs/dbraw/zinc/25/77/24/181257724.db2.gz ZQHJXKYYELWEOK-ONCXSQPRSA-N -1 0 316.441 5.076 1 30 DKEFRM C=C1CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@H]1CCc1ccoc1 ZINC000005567934 181257951 /nfs/dbraw/zinc/25/79/51/181257951.db2.gz ZQHJXKYYELWEOK-HNJRGHQBSA-N -1 0 316.441 5.076 1 30 DKEFRM C=C1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@H]4C(=O)[O-])CC[C@@H]2C1(C)C ZINC000005839350 181288394 /nfs/dbraw/zinc/28/83/94/181288394.db2.gz NMZOPNLCOUYALZ-HGWRGTDWSA-N -1 0 316.485 5.286 1 30 DKEFRM C=C1CC[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)[O-] ZINC000005839393 181288086 /nfs/dbraw/zinc/28/80/86/181288086.db2.gz PHJADXZUQNOLEH-VEUUUYJLSA-N -1 0 314.425 5.162 1 30 DKEFRM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@@H]1CCc1ccoc1 ZINC000005941678 181299589 /nfs/dbraw/zinc/29/95/89/181299589.db2.gz ZQHJXKYYELWEOK-BWPNAZKDSA-N -1 0 316.441 5.076 1 30 DKEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1CC3 ZINC000006032288 181306823 /nfs/dbraw/zinc/30/68/23/181306823.db2.gz NIKHGUQULKYIGE-JSQCUCEHSA-N -1 0 302.458 5.040 1 30 biogenic,in-vitro DKEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@@H]1CCc1ccoc1 ZINC000006482489 181344248 /nfs/dbraw/zinc/34/42/48/181344248.db2.gz ZQHJXKYYELWEOK-LFGUQSLTSA-N -1 0 316.441 5.076 1 30 DKEFRM CC(C)=Cc1cc(C)c2c([O-])cc(C)c3c2c1C(C)C(=O)C3=O ZINC000006521857 181348560 /nfs/dbraw/zinc/34/85/60/181348560.db2.gz JCTYRKCPZLZPOT-UHFFFAOYSA-N -1 0 308.377 5.071 1 30 DKEFRM C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)[C@@H](C)C(=O)[O-] ZINC000013650242 181873786 /nfs/dbraw/zinc/87/37/86/181873786.db2.gz JVNZTBXNNSQXJS-WLGYDACISA-N -1 0 314.469 5.849 1 30 DKEFRM C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)[C@H](C)C(=O)[O-] ZINC000013650243 181873921 /nfs/dbraw/zinc/87/39/21/181873921.db2.gz JVNZTBXNNSQXJS-YLMQOHSQSA-N -1 0 314.469 5.849 1 30 DKEFRM C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000013660270 181874773 /nfs/dbraw/zinc/87/47/73/181874773.db2.gz YGBZFOQXPOGACY-NYDBLINCSA-N -1 0 302.458 5.372 1 30 DKEFRM C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]12C ZINC000013660276 181875063 /nfs/dbraw/zinc/87/50/63/181875063.db2.gz YGBZFOQXPOGACY-PHTPXRQOSA-N -1 0 302.458 5.372 1 30 DKEFRM C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]32C)C1 ZINC000014656554 571717917 /nfs/dbraw/zinc/71/79/17/571717917.db2.gz MXYATHGRPJZBNA-CVYSASLGSA-N -1 0 302.458 5.206 1 30 endogenous,in-man DKEFRM C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]32C)C1 ZINC000014656556 571717935 /nfs/dbraw/zinc/71/79/35/571717935.db2.gz MXYATHGRPJZBNA-OMZCVMJRSA-N -1 0 302.458 5.206 1 30 endogenous,in-man DKEFRM C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000014656559 571718146 /nfs/dbraw/zinc/71/81/46/571718146.db2.gz MXYATHGRPJZBNA-GRLGQGAKSA-N -1 0 302.458 5.206 1 30 endogenous,in-man DKEFRM C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000014656562 571718094 /nfs/dbraw/zinc/71/80/94/571718094.db2.gz MXYATHGRPJZBNA-HHUCQEJWSA-N -1 0 302.458 5.206 1 30 endogenous,in-man DKEFRM C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])C1 ZINC000014694417 560224628 /nfs/dbraw/zinc/22/46/28/560224628.db2.gz XQZUWQQUDZZOHA-ZULIPRJHSA-N -1 0 302.458 5.372 1 30 in-vitro DKEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000017129058 182076118 /nfs/dbraw/zinc/07/61/18/182076118.db2.gz NIKHGUQULKYIGE-CCEQCLNRSA-N -1 0 302.458 5.040 1 30 DKEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000017129061 182076583 /nfs/dbraw/zinc/07/65/83/182076583.db2.gz NIKHGUQULKYIGE-FUPFEQNASA-N -1 0 302.458 5.040 1 30 DKEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000017129064 182076152 /nfs/dbraw/zinc/07/61/52/182076152.db2.gz NIKHGUQULKYIGE-CWQWKTJFSA-N -1 0 302.458 5.040 1 30 DKEFRM C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CC(=O)[O-])C1 ZINC000027096165 190653616 /nfs/dbraw/zinc/65/36/16/190653616.db2.gz JPTYTZASFHUDCV-ZIKUCTJESA-N -1 0 316.485 5.596 1 30 DKEFRM C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000027639706 560090836 /nfs/dbraw/zinc/09/08/36/560090836.db2.gz TVHDZSRRHQKNEZ-MGFONVBGSA-N -1 0 302.458 5.206 1 30 biogenic,in-vitro DKEFRM C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000027639719 182483571 /nfs/dbraw/zinc/48/35/71/182483571.db2.gz TVHDZSRRHQKNEZ-AZBIJLPYSA-N -1 0 302.458 5.206 1 30 DKEFRM C[C@@H](C/C=C/C#CC(C)(C)C(=O)[O-])Cc1cccc2ccccc21 ZINC000029545077 182569784 /nfs/dbraw/zinc/56/97/84/182569784.db2.gz JOEBXYQEKIJGDH-BDUNBXCCSA-N -1 0 320.432 5.079 1 30 DKEFRM C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-] ZINC000034442651 571751535 /nfs/dbraw/zinc/75/15/35/571751535.db2.gz JEGUVXRNDRXUDN-CUDHKJQZSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1 ZINC000034614520 574414259 /nfs/dbraw/zinc/41/42/59/574414259.db2.gz BFPAVSSBPLQXJZ-MTFMMBMASA-N -1 0 302.458 5.350 1 30 endogenous,in-man DKEFRM C=C[C@@]1(C)CC[C@]2(C)[C@H]3CCC[C@](C)(C(=O)[O-])C3=CC[C@H]2C1 ZINC000040829018 183138547 /nfs/dbraw/zinc/13/85/47/183138547.db2.gz NVQMSTNGSLMEJX-ZESOOZHZSA-N -1 0 302.458 5.206 1 30 DKEFRM C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)[O-])C1 ZINC000040974419 560078756 /nfs/dbraw/zinc/07/87/56/560078756.db2.gz MXYATHGRPJZBNA-ZRSLWSEBSA-N -1 0 302.458 5.206 1 30 biogenic,in-vitro DKEFRM CCCCCCCCc1ccc(-c2ccc(C(=O)[O-])s2)cc1 ZINC000042851906 183314103 /nfs/dbraw/zinc/31/41/03/183314103.db2.gz QVBBOYJFBDQZLT-UHFFFAOYSA-N -1 0 316.466 6.016 1 30 DKEFRM CCCCCCCCCCCCCCCCCC[P@@H](=O)[O-] ZINC000043100270 183337988 /nfs/dbraw/zinc/33/79/88/183337988.db2.gz LKRQLONRWRKSFO-UHFFFAOYSA-N -1 0 318.482 6.715 1 30 DKEFRM CCCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)[O-] ZINC000043352767 183356404 /nfs/dbraw/zinc/35/64/04/183356404.db2.gz YZGCDNHFEQOGHV-NQLNTKRDSA-N -1 0 324.461 5.038 1 30 DKEFRM C=C[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000043409573 183359565 /nfs/dbraw/zinc/35/95/65/183359565.db2.gz MXYATHGRPJZBNA-XIHRTOKZSA-N -1 0 302.458 5.206 1 30 DKEFRM CCCCCCCC[C@H]1S[C@H]1CCCCCCCC(=O)[O-] ZINC000043598668 183375468 /nfs/dbraw/zinc/37/54/68/183375468.db2.gz DHJUGHFMUPDPHT-SJORKVTESA-N -1 0 314.535 6.036 1 30 DKEFRM CCCCCCCC[C@@H]1S[C@H]1CCCCCCCC(=O)[O-] ZINC000043598670 183375535 /nfs/dbraw/zinc/37/55/35/183375535.db2.gz DHJUGHFMUPDPHT-IRXDYDNUSA-N -1 0 314.535 6.036 1 30 DKEFRM CCCCCCCC[C@H]1S[C@@H]1CCCCCCCC(=O)[O-] ZINC000043598672 183375413 /nfs/dbraw/zinc/37/54/13/183375413.db2.gz DHJUGHFMUPDPHT-IAGOWNOFSA-N -1 0 314.535 6.036 1 30 DKEFRM CCCCCCCC[C@@H]1S[C@@H]1CCCCCCCC(=O)[O-] ZINC000043598674 183375386 /nfs/dbraw/zinc/37/53/86/183375386.db2.gz DHJUGHFMUPDPHT-DLBZAZTESA-N -1 0 314.535 6.036 1 30 DKEFRM CCCCCCCC[C@H]1O[C@H]1CCCC/C=C\CCCC(=O)[O-] ZINC000043888661 183388916 /nfs/dbraw/zinc/38/89/16/183388916.db2.gz JWVGYSIFIOWREI-HQJRWBGDSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@H]1CCCC/C=C\CCCC(=O)[O-] ZINC000043888665 183389341 /nfs/dbraw/zinc/38/93/41/183389341.db2.gz JWVGYSIFIOWREI-MXWSQZMOSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@H]1O[C@@H]1CCCC/C=C\CCCC(=O)[O-] ZINC000043888668 183389289 /nfs/dbraw/zinc/38/92/89/183389289.db2.gz JWVGYSIFIOWREI-FOIQLMIDSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@@H]1CCCC/C=C\CCCC(=O)[O-] ZINC000043888671 183389155 /nfs/dbraw/zinc/38/91/55/183389155.db2.gz JWVGYSIFIOWREI-DRICUUHLSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910128 183389383 /nfs/dbraw/zinc/38/93/83/183389383.db2.gz NRXVUSOALZTQAG-QOLSVTOYSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910132 183389053 /nfs/dbraw/zinc/38/90/53/183389053.db2.gz NRXVUSOALZTQAG-MIZWOLRVSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910136 183389049 /nfs/dbraw/zinc/38/90/49/183389049.db2.gz NRXVUSOALZTQAG-IXAFFOJKSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910140 183389353 /nfs/dbraw/zinc/38/93/53/183389353.db2.gz NRXVUSOALZTQAG-FCVDOJIQSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1C[C@@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910564 183389017 /nfs/dbraw/zinc/38/90/17/183389017.db2.gz GEPJMQFOHDPLSC-JHRJRCTKSA-N -1 0 322.533 6.745 1 30 DKEFRM CCCCCCCC[C@H]1C[C@@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910568 183389329 /nfs/dbraw/zinc/38/93/29/183389329.db2.gz GEPJMQFOHDPLSC-BDRZJWEDSA-N -1 0 322.533 6.745 1 30 DKEFRM CCCCCCCC[C@@H]1C[C@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910572 183389391 /nfs/dbraw/zinc/38/93/91/183389391.db2.gz GEPJMQFOHDPLSC-WFKXUCKUSA-N -1 0 322.533 6.745 1 30 DKEFRM CCCCCCCC[C@H]1C[C@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000043910576 183389162 /nfs/dbraw/zinc/38/91/62/183389162.db2.gz GEPJMQFOHDPLSC-WOQOMJGYSA-N -1 0 322.533 6.745 1 30 DKEFRM CCCCCCCCCCSCCCCCCC(=O)[O-] ZINC000044118323 183394963 /nfs/dbraw/zinc/39/49/63/183394963.db2.gz CAUZUIDOYVMXOB-UHFFFAOYSA-N -1 0 302.524 5.895 1 30 DKEFRM CCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCC(=O)[O-] ZINC000044182476 183397789 /nfs/dbraw/zinc/39/77/89/183397789.db2.gz DIFBKANFUIQIRV-OEKCSINQSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@H]1CC/C=C\CCCCCC(=O)[O-] ZINC000044182480 183398096 /nfs/dbraw/zinc/39/80/96/183398096.db2.gz DIFBKANFUIQIRV-DBRSDMAZSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@H]1O[C@@H]1CC/C=C\CCCCCC(=O)[O-] ZINC000044182484 183397898 /nfs/dbraw/zinc/39/78/98/183397898.db2.gz DIFBKANFUIQIRV-VGCSBSMUSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCC[C@@H]1O[C@@H]1CC/C=C\CCCCCC(=O)[O-] ZINC000044182488 183398025 /nfs/dbraw/zinc/39/80/25/183398025.db2.gz DIFBKANFUIQIRV-AXVPCFCXSA-N -1 0 324.505 5.876 1 30 DKEFRM CCCCCCCSCCCCCCCCCC(=O)[O-] ZINC000044322911 183405511 /nfs/dbraw/zinc/40/55/11/183405511.db2.gz TUFQWJKPRHKEDC-UHFFFAOYSA-N -1 0 302.524 5.895 1 30 DKEFRM CCCCCCCc1ccc(-c2ccc(C(=O)[O-])s2)cc1 ZINC000044418468 183408524 /nfs/dbraw/zinc/40/85/24/183408524.db2.gz QEVYTTGHNLVKGN-UHFFFAOYSA-N -1 0 302.439 5.626 1 30 DKEFRM C=C1CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@H]1CCc1ccoc1 ZINC000044690053 290939927 /nfs/dbraw/zinc/93/99/27/290939927.db2.gz ZQHJXKYYELWEOK-ZULIPRJHSA-N -1 0 316.441 5.076 1 30 biogenic,in-vitro DKEFRM C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@@H]2[C@@]1(C)CCC(=O)[O-] ZINC000059205947 184135779 /nfs/dbraw/zinc/13/57/79/184135779.db2.gz YJZGFOZCXWCRQH-BJLQDIEVSA-N -1 0 302.458 5.372 1 30 DKEFRM C=C1CC[C@H]2[C@@H]3CCc4cc(OC(=O)[O-])ccc4[C@H]3CC[C@]12C ZINC000064417117 184296574 /nfs/dbraw/zinc/29/65/74/184296574.db2.gz JBELVCUHTJMCEE-FTEYMNFISA-N -1 0 312.409 5.156 1 30 DKEFRM CCCCCCCCCCCCCC#CCCCCC(=O)[O-] ZINC000064436621 184296454 /nfs/dbraw/zinc/29/64/54/184296454.db2.gz HLNQNCPNBDSXTO-UHFFFAOYSA-N -1 0 308.506 6.336 1 30 DKEFRM CC/C(CCCCC/C=C\CCCCCCCC(=O)[O-])=N/O ZINC000064539527 184299003 /nfs/dbraw/zinc/29/90/03/184299003.db2.gz MGXBHDJXVAWBPH-LULARPCESA-N -1 0 311.466 5.549 1 30 DKEFRM C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]12C ZINC000069482198 290940434 /nfs/dbraw/zinc/94/04/34/290940434.db2.gz JEGUVXRNDRXUDN-JYBIWHBTSA-N -1 0 302.458 5.372 1 30 biogenic,in-vitro DKEFRM C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]12C ZINC000069482202 560078330 /nfs/dbraw/zinc/07/83/30/560078330.db2.gz YGBZFOQXPOGACY-MJSMAQIFSA-N -1 0 302.458 5.372 1 30 biogenic,in-vitro DKEFRM C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]12C ZINC000069482203 560078299 /nfs/dbraw/zinc/07/82/99/560078299.db2.gz YGBZFOQXPOGACY-XAUHAWNSSA-N -1 0 302.458 5.372 1 30 biogenic,in-vitro DKEFRM C=C1C(=C)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000069482212 290939267 /nfs/dbraw/zinc/93/92/67/290939267.db2.gz PSYHRAYZVNGJFI-IPTGWOMKSA-N -1 0 314.469 5.206 1 30 biogenic,in-vitro DKEFRM C=C(C)[C@@H]1CC[C@H]2C[C@@]3(C)[C@H](C)[C@H]3C[C@H]2[C@]1(C)CCC(=O)[O-] ZINC000069482225 560078303 /nfs/dbraw/zinc/07/83/03/560078303.db2.gz LFHNVCJBDKDGOF-NDPIXHNNSA-N -1 0 304.474 5.142 1 30 biogenic,in-vitro DKEFRM C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@]2(C)CC1 ZINC000070455317 290940646 /nfs/dbraw/zinc/94/06/46/290940646.db2.gz RSZLIDGUVCFNFA-MYGYKHERSA-N -1 0 316.485 5.596 1 30 biogenic,in-vitro DKEFRM O=C(/C=C/c1ccccc1Cl)c1ccc2ccccc2c1[O-] ZINC000073223745 191296075 /nfs/dbraw/zinc/29/60/75/191296075.db2.gz SJPYJWSNRGAPDC-ZRDIBKRKSA-N -1 0 308.764 5.095 1 30 DKEFRM O=C(/C=C/c1ccccc1Cl)c1c([O-])ccc2ccccc21 ZINC000073240437 191296289 /nfs/dbraw/zinc/29/62/89/191296289.db2.gz PLUBRJKWDXVFIA-ZRDIBKRKSA-N -1 0 308.764 5.095 1 30 DKEFRM CCCCCCCCCC[C@H](O)CCCCCCC(=O)[O-] ZINC000073331441 191305520 /nfs/dbraw/zinc/30/55/20/191305520.db2.gz YYWHSFVJGXJTKD-KRWDZBQOSA-N -1 0 300.483 5.303 1 30 DKEFRM CCCCCCCCCCCC[C@@H](CC)CCCCC(=O)[O-] ZINC000073351161 191308633 /nfs/dbraw/zinc/30/86/33/191308633.db2.gz OUOJKSCAHHOPME-LJQANCHMSA-N -1 0 312.538 6.969 1 30 DKEFRM CCCCCCCCCCCC[C@H](CC)CCCCC(=O)[O-] ZINC000073351162 191308639 /nfs/dbraw/zinc/30/86/39/191308639.db2.gz OUOJKSCAHHOPME-IBGZPJMESA-N -1 0 312.538 6.969 1 30 DKEFRM O=C(/C=C/c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000082157908 185174111 /nfs/dbraw/zinc/17/41/11/185174111.db2.gz AHTYQZALRBUBBT-YRNVUSSQSA-N -1 0 308.764 5.095 1 30 DKEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)/C=C/C=C(C)C)[C@H]1CC(=O)[O-] ZINC000084726275 192461720 /nfs/dbraw/zinc/46/17/20/192461720.db2.gz RIZUAODWKFVFDS-HDASRLSZSA-N -1 0 316.485 5.762 1 30 DKEFRM CCCCCC/C=C\CCCCCC1(CC(=O)[O-])CCCC1 ZINC000085506160 290941784 /nfs/dbraw/zinc/94/17/84/290941784.db2.gz CRCIZUSMKJJZIR-FPLPWBNLSA-N -1 0 308.506 6.499 1 30 biogenic,in-vitro DKEFRM CCCCCC/C=C\C[C@H](CCCCCC(=O)[O-])CCC(C)C ZINC000085506170 290941777 /nfs/dbraw/zinc/94/17/77/290941777.db2.gz CHVMZOMFXCSFMD-YBNHLDJLSA-N -1 0 324.549 6.991 1 30 biogenic,in-vitro DKEFRM CCCCCC/C=C\C[C@H](CCCCC)CCCCCC(=O)[O-] ZINC000085506175 290941835 /nfs/dbraw/zinc/94/18/35/290941835.db2.gz XPPKEJVYULBQRI-IMTHGLKYSA-N -1 0 324.549 7.135 1 30 biogenic,in-vitro DKEFRM CCCCCC/C=C/CCCCc1cccc(O)c1C(=O)[O-] ZINC000085507044 290941491 /nfs/dbraw/zinc/94/14/91/290941491.db2.gz MIZHBYBTXKRAFP-BQYQJAHWSA-N -1 0 304.430 5.330 1 30 biogenic,in-vitro DKEFRM C[C@H](C=O)CCCCCCCCCC1(/C=C/C(=O)[O-])CCCC1 ZINC000085510630 290942649 /nfs/dbraw/zinc/94/26/49/290942649.db2.gz PYINCHZTKSSYHC-QIPRVMPFSA-N -1 0 322.489 5.534 1 30 biogenic,in-vitro DKEFRM CCCCCCCC[C@H](CCC/C=C/C(=O)[O-])C1CCCCC1 ZINC000085510675 290942043 /nfs/dbraw/zinc/94/20/43/290942043.db2.gz OWAWUPCCFWBDBS-HJDVLLJCSA-N -1 0 322.533 6.745 1 30 biogenic,in-vitro DKEFRM CCCCCCCC[C@@H](CCC/C=C/C(=O)[O-])CCCCC ZINC000085510695 290942036 /nfs/dbraw/zinc/94/20/36/290942036.db2.gz MMPTZNHSCJIIAH-ZSFFSCSXSA-N -1 0 310.522 6.745 1 30 biogenic,in-vitro DKEFRM CCCCCCCCC1=C(CCCCCC[C@H](O)C(=O)[O-])C1 ZINC000085912868 571791424 /nfs/dbraw/zinc/79/14/24/571791424.db2.gz NIMPMJIXSJYVEO-SFHVURJKSA-N -1 0 310.478 5.223 1 30 endogenous,in-man DKEFRM CCCCCCCCC1=C(CCCCCC[C@@H](O)C(=O)[O-])C1 ZINC000085912870 571791493 /nfs/dbraw/zinc/79/14/93/571791493.db2.gz NIMPMJIXSJYVEO-GOSISDBHSA-N -1 0 310.478 5.223 1 30 endogenous,in-man DKEFRM C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000085994000 571792928 /nfs/dbraw/zinc/79/29/28/571792928.db2.gz JEGUVXRNDRXUDN-KVPLUYHFSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@@]21C ZINC000085994001 571792989 /nfs/dbraw/zinc/79/29/89/571792989.db2.gz JEGUVXRNDRXUDN-ONCXSQPRSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM C=CC(=C)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@]21C ZINC000085994002 571792922 /nfs/dbraw/zinc/79/29/22/571792922.db2.gz JEGUVXRNDRXUDN-HNJRGHQBSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM CCCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000095099404 560062470 /nfs/dbraw/zinc/06/24/70/560062470.db2.gz NBMLMSKCRDAYOE-ORZIMQNZSA-N -1 0 306.490 6.441 1 30 biogenic,in-vitro DKEFRM [O-]/N=C(\CSc1ccccc1)c1cc(Cl)sc1Cl ZINC000095575746 185380521 /nfs/dbraw/zinc/38/05/21/185380521.db2.gz SROFSCGLJHBGGF-XNTDXEJSSA-N -1 0 318.250 5.026 1 30 DKEFRM [O-]/N=C(\CSc1cccs1)c1cc(Cl)sc1Cl ZINC000095580385 185380974 /nfs/dbraw/zinc/38/09/74/185380974.db2.gz XUUZKYUTGJTPJO-NTUHNPAUSA-N -1 0 324.279 5.087 1 30 DKEFRM C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-] ZINC000095912698 574417123 /nfs/dbraw/zinc/41/71/23/574417123.db2.gz JEGUVXRNDRXUDN-BWPNAZKDSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM CCCCCCCC[C@H](CCC/C=C/C(=O)[O-])CCC(C)C ZINC000095914048 560056111 /nfs/dbraw/zinc/05/61/11/560056111.db2.gz OIFXILUGXOBHRT-LBKOFNPBSA-N -1 0 310.522 6.601 1 30 biogenic,in-vitro DKEFRM Cc1cc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c(C)c1Cl ZINC000096924163 185391873 /nfs/dbraw/zinc/39/18/73/185391873.db2.gz RFPVTAIWHKPYRK-VMPITWQZSA-N -1 0 321.203 5.212 1 30 DKEFRM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2Cl)c(C)c1Cl ZINC000096924164 185391749 /nfs/dbraw/zinc/39/17/49/185391749.db2.gz UZIPRZUXUHSPBN-BQYQJAHWSA-N -1 0 321.203 5.212 1 30 DKEFRM C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1 ZINC000100779043 571830066 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ZINC000100781156 571834665 /nfs/dbraw/zinc/83/46/65/571834665.db2.gz JFQBNOIJWROZGE-SVDWBQMJSA-N -1 0 304.474 5.596 1 30 endogenous,in-man DKEFRM CCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)[O-] ZINC000100865743 193805723 /nfs/dbraw/zinc/80/57/23/193805723.db2.gz UACBDPBIHHMYBA-DJIZZMMISA-N -1 0 318.457 5.230 1 30 DKEFRM CCCCCCCC/C=C/CCCC/C=C/CCCC(=O)[O-] ZINC000102181988 256571665 /nfs/dbraw/zinc/57/16/65/256571665.db2.gz RCYNQXHBZULXMM-DSIBUQCCSA-N -1 0 308.506 6.665 1 30 DKEFRM C=C1C=C(C)[C@]2(C)CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)[O-])[C@H]2C1 ZINC000103210625 185438552 /nfs/dbraw/zinc/43/85/52/185438552.db2.gz CJKAHSCDKVWBCT-YKUPVVTHSA-N -1 0 316.485 5.762 1 30 DKEFRM C=C(C)[C@H]1CCC(C)=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)[O-])C1 ZINC000169369606 197746050 /nfs/dbraw/zinc/74/60/50/197746050.db2.gz LHPFAXFJCWKZQW-RGNVJCAFSA-N -1 0 312.453 5.769 1 30 DKEFRM C=C(C)[C@@H]1CC[C@@H](C)[C@@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)[O-])C1 ZINC000195515532 201396950 /nfs/dbraw/zinc/39/69/50/201396950.db2.gz ICHOXYDNXCNWBS-KYWNKBBDSA-N -1 0 314.469 5.705 1 30 DKEFRM C=C(C)[C@@H]1CC[C@@H](C)[C@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)[O-])C1 ZINC000195515534 201397598 /nfs/dbraw/zinc/39/75/98/201397598.db2.gz ICHOXYDNXCNWBS-RLIVVLARSA-N -1 0 314.469 5.705 1 30 DKEFRM C=C(C)[C@H]1CC[C@H](C)[C@@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)[O-])C1 ZINC000195515535 201397216 /nfs/dbraw/zinc/39/72/16/201397216.db2.gz ICHOXYDNXCNWBS-IFLVHQMJSA-N -1 0 314.469 5.705 1 30 DKEFRM C=C(C)[C@H]1CC[C@H](C)[C@H](/C=C/C(C)=C\C=C/C(C)=C/C(=O)[O-])C1 ZINC000195515537 201396552 /nfs/dbraw/zinc/39/65/52/201396552.db2.gz ICHOXYDNXCNWBS-IUNNKENKSA-N -1 0 314.469 5.705 1 30 DKEFRM C=C[C@]1(C)CCC2=C(CC[C@H]3[C@@]2(C)CCC[C@]3(C)C(=O)[O-])C1 ZINC000230083262 571852698 /nfs/dbraw/zinc/85/26/98/571852698.db2.gz BFPAVSSBPLQXJZ-RNQOJCNYSA-N -1 0 302.458 5.350 1 30 endogenous,in-man DKEFRM C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]12C ZINC000230097548 571853343 /nfs/dbraw/zinc/85/33/43/571853343.db2.gz JEGUVXRNDRXUDN-UMGGQSCQSA-N -1 0 302.458 5.372 1 30 endogenous,in-man DKEFRM C=C1CC[C@H]2[C@@]3(C)C[C@H]3CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)[O-] ZINC000238766566 563515437 /nfs/dbraw/zinc/51/54/37/563515437.db2.gz PCLDEDSUWNZZDJ-BDBJVFIPSA-N -1 0 302.458 5.206 1 30 DKEFRM C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]12C ZINC000013660272 181874872 /nfs/dbraw/zinc/87/48/72/181874872.db2.gz YGBZFOQXPOGACY-WTLUHJFESA-N -1 0 302.458 5.372 3 30 DKEFRM