smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(-c2nn(Cc3ccccc3)c3ccccc32)cc1 ZINC000013864650 201920254 /nfs/dbraw/zinc/92/02/54/201920254.db2.gz LTEBBLMZCSMKFF-UHFFFAOYSA-N -1 0 328.371 4.450 1 0 EIAFRM Cc1ccc(-c2ccc(-c3cc(C(N)=O)cc(C(=O)[O-])c3)cc2)cc1 ZINC000014960636 201944547 /nfs/dbraw/zinc/94/45/47/201944547.db2.gz DLRKWTKJHPRPPF-UHFFFAOYSA-N -1 0 331.371 4.126 1 0 EIAFRM CCCOC(=O)c1[n-]c(Cl)c(C(=O)O[C@@H](C)C(C)(C)C)c1C ZINC000026254097 202139781 /nfs/dbraw/zinc/13/97/81/202139781.db2.gz FSVMPHLKSONXJU-JTQLQIEISA-N -1 0 329.824 4.135 1 0 EIAFRM O=C([O-])COc1ccc2c(-c3ccc(Cl)cc3)noc2c1Cl ZINC000027438225 202155038 /nfs/dbraw/zinc/15/50/38/202155038.db2.gz KSQRGWNVFAVYTB-UHFFFAOYSA-N -1 0 338.146 4.265 1 0 EIAFRM O=C([O-])CCCOc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000028221919 202166361 /nfs/dbraw/zinc/16/63/61/202166361.db2.gz MYSHIWFTLJUGST-UHFFFAOYSA-N -1 0 337.375 4.057 1 0 EIAFRM CC(C)(CC(=O)[O-])Cc1nc2ccccc2n1Cc1ccc(F)cc1 ZINC000028219928 202166409 /nfs/dbraw/zinc/16/64/09/202166409.db2.gz APCHSEYNTSRCIY-UHFFFAOYSA-N -1 0 340.398 4.267 1 0 EIAFRM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1nc(-c2ccccc2)co1 ZINC000028525629 202172564 /nfs/dbraw/zinc/17/25/64/202172564.db2.gz JTLATYLNDGVHFD-UHFFFAOYSA-N -1 0 348.811 4.104 1 0 EIAFRM CCCCC[C@@H](O)/C=C/C=C/C=C/[C@@H](O)C/C=C/CCCC(=O)[O-] ZINC000033822367 202270755 /nfs/dbraw/zinc/27/07/55/202270755.db2.gz NNPWRKSGORGTIM-BLATTWQPSA-N -1 0 336.472 4.158 1 0 EIAFRM CCC[C@@H](CC1(C(=O)Nc2cccc(CC)n2)CCCC1)C(=O)[O-] ZINC000035965436 202310889 /nfs/dbraw/zinc/31/08/89/202310889.db2.gz XQGIVVYXGDZTKU-AWEZNQCLSA-N -1 0 332.444 4.034 1 0 EIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1ccccc1Cl ZINC000040423162 202438651 /nfs/dbraw/zinc/43/86/51/202438651.db2.gz AFEIVIYLCPBBNV-MRXNPFEDSA-N -1 0 336.774 4.454 1 0 EIAFRM CC[C@H](C)[C@H](Nc1nc(-c2ccccc2)nc2ccccc21)C(=O)[O-] ZINC000040861543 202465689 /nfs/dbraw/zinc/46/56/89/202465689.db2.gz OUAXOKJLGYRLOG-GUYCJALGSA-N -1 0 335.407 4.208 1 0 EIAFRM O=C([O-])c1ccccc1NC(=O)CCc1ccc(-c2ccccn2)cc1 ZINC000028863430 212640507 /nfs/dbraw/zinc/64/05/07/212640507.db2.gz KEWCUKDYRDSPHI-UHFFFAOYSA-N -1 0 346.386 4.018 1 0 EIAFRM CC(C)(Sc1nc2ccc(Br)cc2s1)C(=O)[O-] ZINC000045284361 202547924 /nfs/dbraw/zinc/54/79/24/202547924.db2.gz ZGCGIQKSHFUFDE-UHFFFAOYSA-N -1 0 332.244 4.014 1 0 EIAFRM O=C([O-])c1csc(-n2nc(C3=CCCCC3)c3ccccc32)n1 ZINC000103254826 204070928 /nfs/dbraw/zinc/07/09/28/204070928.db2.gz NHNVUSSWWHEXGI-UHFFFAOYSA-N -1 0 325.393 4.138 1 0 EIAFRM C[C@]12CCC[C@H]1[C@@H]1CCc3cc(OS(=O)(=O)[O-])ccc3[C@@H]1CC2 ZINC000004095891 560193600 /nfs/dbraw/zinc/19/36/00/560193600.db2.gz KFFRVXQLZSOXIX-XWTMOSNGSA-N -1 0 336.453 4.114 1 0 in-vitro EIAFRM CCCCc1c([O-])c2cccnc2n(-c2cccc(Cl)c2C)c1=O ZINC000100818287 219107970 /nfs/dbraw/zinc/10/79/70/219107970.db2.gz DKAUYZSOTAJAMK-UHFFFAOYSA-N -1 0 342.826 4.396 1 0 EIAFRM C[C@@H](/C=C(\Cl)C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1 ZINC000013488971 201897801 /nfs/dbraw/zinc/89/78/01/201897801.db2.gz AKSSTIAESQSRMK-CMHHUMAZSA-N -1 0 329.783 4.250 1 0 EIAFRM COc1ccc2c(c1)n(Cc1ccccc1)nc2-c1ccc(C(=O)[O-])o1 ZINC000013864644 201919791 /nfs/dbraw/zinc/91/97/91/201919791.db2.gz PEHVEOPLWVVLAE-UHFFFAOYSA-N -1 0 348.358 4.051 1 0 EIAFRM CC(C)(Oc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)[O-] ZINC000026402984 202142247 /nfs/dbraw/zinc/14/22/47/202142247.db2.gz UAZCOOYMWDLPRN-UHFFFAOYSA-N -1 0 348.786 4.226 1 0 EIAFRM CCC/C=C/COC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026387205 202142949 /nfs/dbraw/zinc/14/29/49/202142949.db2.gz VYMTVUHJJJHELN-XFTSCBPYSA-N -1 0 336.472 4.354 1 0 EIAFRM O=C([O-])COc1ccc2c(-c3ccccc3Cl)noc2c1Cl ZINC000028757429 202176259 /nfs/dbraw/zinc/17/62/59/202176259.db2.gz VTJLYUYGAPUJAA-UHFFFAOYSA-N -1 0 338.146 4.265 1 0 EIAFRM O=C([O-])c1nc(-c2cc(Cl)cc(Cl)c2)oc1C(F)(F)F ZINC000028365976 202170586 /nfs/dbraw/zinc/17/05/86/202170586.db2.gz ZYYKUESCAFUOMC-UHFFFAOYSA-N -1 0 326.057 4.365 1 0 EIAFRM CC(C)(CC(=O)[O-])c1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000040631591 202456574 /nfs/dbraw/zinc/45/65/74/202456574.db2.gz CQEFFLTWWJUHDY-UHFFFAOYSA-N -1 0 342.826 4.490 1 0 EIAFRM O=C([O-])c1cn(Cc2ccc3ccccc3c2)c2cccc(F)c2c1=O ZINC000068247072 202959575 /nfs/dbraw/zinc/95/95/75/202959575.db2.gz GAANBNFCVDWWGH-UHFFFAOYSA-N -1 0 347.345 4.040 1 0 EIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)c(-c2ccc(O)cc2)c1 ZINC000072107542 203162905 /nfs/dbraw/zinc/16/29/05/203162905.db2.gz BDIATJTVVGGVGF-SUMWQHHRSA-N -1 0 338.403 4.159 1 0 EIAFRM Cc1cccc2sc(-n3[n-]c4c(c3=O)-c3ccccc3CC4)nc21 ZINC000101463421 204008086 /nfs/dbraw/zinc/00/80/86/204008086.db2.gz ISWQZYKWVKRUPV-UHFFFAOYSA-N -1 0 333.416 4.262 1 0 EIAFRM CCCCc1c([O-])c2cccnc2n(-c2ccccc2SC)c1=O ZINC000102187343 204034490 /nfs/dbraw/zinc/03/44/90/204034490.db2.gz VLTZQJJFLISSRB-UHFFFAOYSA-N -1 0 340.448 4.156 1 0 EIAFRM C[C@@H]1CC[C@@]23CO[C@@H](C=C2C(=O)[O-])C[C@@H]3[C@@]1(C)CCc1ccoc1 ZINC000038321699 291008965 /nfs/dbraw/zinc/00/89/65/291008965.db2.gz YNNJQADRYQOWDM-SYOYXXOUSA-N -1 0 330.424 4.065 1 0 biogenic,in-vitro EIAFRM COc1c(=O)c2cc(C(=O)[O-])ccc2oc1-c1ccc(C(C)C)cc1 ZINC000026993896 202152063 /nfs/dbraw/zinc/15/20/63/202152063.db2.gz MPRCFZJQAKUULA-UHFFFAOYSA-N -1 0 338.359 4.290 1 0 EIAFRM CCC[C@@H](CC1(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CCCC1)C(=O)[O-] ZINC000028640160 202173703 /nfs/dbraw/zinc/17/37/03/202173703.db2.gz KPRMIIXESGBWDG-KSZLIROESA-N -1 0 343.467 4.110 1 0 EIAFRM O=C(Nc1ccccc1)c1ccc([O-])c2nc(-c3ccccc3)[nH]c21 ZINC000028950401 202179461 /nfs/dbraw/zinc/17/94/61/202179461.db2.gz ZWSLNVNNPVKSIC-UHFFFAOYSA-N -1 0 329.359 4.188 1 0 EIAFRM COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(=O)[O-])ccc3o2)c1 ZINC000029237738 202182723 /nfs/dbraw/zinc/18/27/23/202182723.db2.gz GFSAUBIHROCKGR-UHFFFAOYSA-N -1 0 346.726 4.025 1 0 EIAFRM Cc1cc(NC(=O)Nc2ccc(F)cc2C(=O)[O-])c2ccccc2n1 ZINC000035049764 202284913 /nfs/dbraw/zinc/28/49/13/202284913.db2.gz WZMKNBPBMYEHLJ-UHFFFAOYSA-N -1 0 339.326 4.025 1 0 EIAFRM C/C=C(\C)[C@H]1C(C)=C[C@H]2[C@H](O)CC[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)[O-] ZINC000035034286 202285611 /nfs/dbraw/zinc/28/56/11/202285611.db2.gz KNDPLJZJPQWOMQ-XLSWVBTGSA-N -1 0 330.468 4.365 1 0 EIAFRM COc1ccccc1Cn1c2c(c3cccc(C(=O)[O-])c31)CCCC2 ZINC000038421694 202402642 /nfs/dbraw/zinc/40/26/42/202402642.db2.gz PRLDJZZDMORTAQ-UHFFFAOYSA-N -1 0 335.403 4.275 1 0 EIAFRM C[C@@H]1CC[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 ZINC000013401980 201057785 /nfs/dbraw/zinc/05/77/85/201057785.db2.gz FEOFLRVZBOQGQA-MPRPZVOOSA-N -1 0 332.440 4.113 1 0 EIAFRM O=C([O-])CCc1ccc(OCc2ccccc2Br)cc1 ZINC000071318341 203092670 /nfs/dbraw/zinc/09/26/70/203092670.db2.gz CXZKGBUZPTVWRP-UHFFFAOYSA-N -1 0 335.197 4.045 1 0 EIAFRM O=C([O-])COc1ccc(C(F)(F)F)cc1-c1ccc(Cl)cc1 ZINC000071340387 203093846 /nfs/dbraw/zinc/09/38/46/203093846.db2.gz DIPRPJOBKLUDNB-UHFFFAOYSA-N -1 0 330.689 4.489 1 0 EIAFRM O=C([O-])C[C@@H](Cc1nc2cc(F)ccc2[nH]1)c1ccc(Cl)cc1 ZINC000072116255 203163954 /nfs/dbraw/zinc/16/39/54/203163954.db2.gz XNAHGULMSKVKPJ-LLVKDONJSA-N -1 0 332.762 4.156 1 0 EIAFRM O=C([O-])c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1O ZINC000073139165 203257901 /nfs/dbraw/zinc/25/79/01/203257901.db2.gz WAOQWEOCFKCHFT-UHFFFAOYSA-N -1 0 337.253 4.142 1 0 EIAFRM Cc1c(C(=O)c2cccc3ccccc32)c(C)n(C)c1CCC(=O)[O-] ZINC000073222809 203260538 /nfs/dbraw/zinc/26/05/38/203260538.db2.gz BZAKZZBYCZHQOV-UHFFFAOYSA-N -1 0 335.403 4.043 1 0 EIAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1 ZINC000073313868 203264386 /nfs/dbraw/zinc/26/43/86/203264386.db2.gz HFMTXPZDYAOPOI-CQSZACIVSA-N -1 0 344.716 4.434 1 0 EIAFRM Cc1c(CC(=O)[O-])c2ccccc2n1Cc1ccc(O)c(C(C)C)c1 ZINC000103239838 204068810 /nfs/dbraw/zinc/06/88/10/204068810.db2.gz KSFDKGYUJXZKTH-UHFFFAOYSA-N -1 0 337.419 4.454 1 0 EIAFRM O=C([O-])c1c(O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000103252006 204069601 /nfs/dbraw/zinc/06/96/01/204069601.db2.gz XRAHXESSIMTFKW-UHFFFAOYSA-N -1 0 333.343 4.010 1 0 EIAFRM CCCCC/C=C/C/C=C/C/C=C/C[C@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000033822362 257691764 /nfs/dbraw/zinc/69/17/64/257691764.db2.gz GFNYAPAJUNPMGH-ZEUFVYBQSA-N -1 0 338.488 4.382 1 0 EIAFRM CCCCC/C=C\C[C@@H]1O[C@@H]1[C@H](O)/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496411 571695253 /nfs/dbraw/zinc/69/52/53/571695253.db2.gz DWNBPRRXEVJMPO-PNMSFAEXSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM CC(C)=CCC/C(=C/CC/C(=C/CC/C(C)=C\CO)CO)C(=O)[O-] ZINC000150202279 290690867 /nfs/dbraw/zinc/69/08/67/290690867.db2.gz XVPUGZPKHJALRX-QIZBNSCRSA-N -1 0 336.472 4.162 1 0 biogenic EIAFRM CC1(C)C=Cc2cc(-c3coc4cc([O-])ccc4c3=O)cc(O)c2O1 ZINC000014658663 291005882 /nfs/dbraw/zinc/00/58/82/291005882.db2.gz XOMNYGJNLZNDOL-UHFFFAOYSA-N -1 0 336.343 4.055 1 0 biogenic,in-vitro EIAFRM Cc1cc(O)cc2c1N=C(c1ccc([O-])c(Br)c1)[C@H](C)O2 ZINC000026392041 202142798 /nfs/dbraw/zinc/14/27/98/202142798.db2.gz WWJZJWIIIZNMSR-VIFPVBQESA-N -1 0 348.196 4.070 1 0 EIAFRM O=C([O-])C[C@@H]1CCCc2c3cc(F)ccc3n(Cc3cccnc3)c21 ZINC000028109126 202165699 /nfs/dbraw/zinc/16/56/99/202165699.db2.gz CTTXJPIPQATLAA-AWEZNQCLSA-N -1 0 338.382 4.118 1 0 EIAFRM CC[C@@]1(CCC(=O)[O-])Cc2cc(OCc3ccccc3)ccc2C1=O ZINC000028230656 202166216 /nfs/dbraw/zinc/16/62/16/202166216.db2.gz KRBNSDATJGIUCB-OAQYLSRUSA-N -1 0 338.403 4.266 1 0 EIAFRM CCC[C@H](CC1(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CCCC1)C(=O)[O-] ZINC000028640163 202173805 /nfs/dbraw/zinc/17/38/05/202173805.db2.gz KPRMIIXESGBWDG-KURKYZTESA-N -1 0 343.467 4.110 1 0 EIAFRM COc1ccc(C[C@H](c2cccc3ccccc32)[P@@](=O)([O-])O)cc1 ZINC000029482900 202187559 /nfs/dbraw/zinc/18/75/59/202187559.db2.gz UZPSPPXMCYKFAI-LJQANCHMSA-N -1 0 342.331 4.310 1 0 EIAFRM COc1ccc(C[C@@H](c2cccc3ccccc32)[P@@](=O)([O-])O)cc1 ZINC000029482897 202188087 /nfs/dbraw/zinc/18/80/87/202188087.db2.gz UZPSPPXMCYKFAI-IBGZPJMESA-N -1 0 342.331 4.310 1 0 EIAFRM CC(C)Oc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=CC(=O)O2)cc1 ZINC000035013123 202284042 /nfs/dbraw/zinc/28/40/42/202284042.db2.gz AOHJXXIVPFBPJN-NRFANRHFSA-N -1 0 344.451 4.242 1 0 EIAFRM Cc1c(CC(=O)[O-])c2cccnc2n1Cc1ccc(C(F)(F)F)cc1 ZINC000035996102 202311557 /nfs/dbraw/zinc/31/15/57/202311557.db2.gz HHBHAJJFIBUNBJ-UHFFFAOYSA-N -1 0 348.324 4.039 1 0 EIAFRM CCCCC/C=C/C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000256164320 201192460 /nfs/dbraw/zinc/19/24/60/201192460.db2.gz VNYSSYRCGWBHLG-FPFJHGTJSA-N -1 0 336.472 4.158 1 0 in-vitro EIAFRM CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1 ZINC000014806874 201366000 /nfs/dbraw/zinc/36/60/00/201366000.db2.gz GYSDUVRPSWKYDJ-SFHVURJKSA-N -1 0 340.375 4.149 1 0 endogenous,in-man EIAFRM CCCCCCC(=O)N[C@H](c1cccc2ccccc21)[P@@](=O)([O-])O ZINC000071334508 203092552 /nfs/dbraw/zinc/09/25/52/203092552.db2.gz SUUYUYRUIANEGM-SFHVURJKSA-N -1 0 349.367 4.103 1 0 EIAFRM O=C([O-])c1cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n1O ZINC000073139167 203257775 /nfs/dbraw/zinc/25/77/75/203257775.db2.gz JTVQZHGFLRTDFC-UHFFFAOYSA-N -1 0 337.253 4.142 1 0 EIAFRM CCCCC[C@@H](O)/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000006592213 560206235 /nfs/dbraw/zinc/20/62/35/560206235.db2.gz PUIBPGHAXSCVRF-UQPQFNMUSA-N -1 0 336.472 4.424 1 0 in-vitro EIAFRM CCCCC[C@@H](O)/C=C/C1=CCC(=O)[C@H]1CCCCCCC(=O)[O-] ZINC000014680654 560224258 /nfs/dbraw/zinc/22/42/58/560224258.db2.gz PUIBPGHAXSCVRF-PLUODVSUSA-N -1 0 336.472 4.424 1 0 in-vitro EIAFRM O=C([O-])Cn1cc(Cc2nc3c(cccc3F)s2)c2ccccc21 ZINC000011536147 201809793 /nfs/dbraw/zinc/80/97/93/201809793.db2.gz VMWZIBFOMSVTEY-UHFFFAOYSA-N -1 0 340.379 4.066 1 0 EIAFRM Cc1ccc(C(=O)[O-])c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000013531798 201898559 /nfs/dbraw/zinc/89/85/59/201898559.db2.gz YQBNJPBGLONCRL-UHFFFAOYSA-N -1 0 338.285 4.356 1 0 EIAFRM [O-]c1c(Cl)cc(Cn2c3cccnc3nc2C2CC2)cc1Cl ZINC000026272061 202141428 /nfs/dbraw/zinc/14/14/28/202141428.db2.gz ZKDHHVQDODRVIJ-UHFFFAOYSA-N -1 0 334.206 4.369 1 0 EIAFRM Cc1cc(O)cc2c1N=C(c1ccc([O-])c(Br)c1)[C@@H](C)O2 ZINC000026392045 202143041 /nfs/dbraw/zinc/14/30/41/202143041.db2.gz WWJZJWIIIZNMSR-SECBINFHSA-N -1 0 348.196 4.070 1 0 EIAFRM O=C([O-])c1ccccc1Nc1cccc(OC(F)(F)C(F)F)c1 ZINC000028258777 202167885 /nfs/dbraw/zinc/16/78/85/202167885.db2.gz WCIPOEPOMTWEQO-UHFFFAOYSA-N -1 0 329.249 4.365 1 0 EIAFRM O=C([O-])/C(=C/c1ccc(-c2ccccc2)s1)NC(=O)c1ccccc1 ZINC000028522860 202171196 /nfs/dbraw/zinc/17/11/96/202171196.db2.gz KJOXYZTUBCHENZ-LGMDPLHJSA-N -1 0 349.411 4.271 1 0 EIAFRM CC(C)=CCC/C(C)=C/COc1cc(O)c(C(C)=O)c(O)c1C(=O)[O-] ZINC000029042023 202180125 /nfs/dbraw/zinc/18/01/25/202180125.db2.gz ZGFQJNBMOZVGKO-XYOKQWHBSA-N -1 0 348.395 4.070 1 0 EIAFRM Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2[nH]cnc2c1C(=O)[O-] ZINC000029334541 202185854 /nfs/dbraw/zinc/18/58/54/202185854.db2.gz OFCYZVMXXDRSCK-UHFFFAOYSA-N -1 0 347.349 4.438 1 0 EIAFRM CCCCc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1 ZINC000029464421 202186763 /nfs/dbraw/zinc/18/67/63/202186763.db2.gz FQBYYGDIAZGNSO-UHFFFAOYSA-N -1 0 339.844 4.189 1 0 EIAFRM C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@@H]1CC[C@@]13COC(=O)[C@@](C)(CC[C@@H]21)C3 ZINC000040878493 202466527 /nfs/dbraw/zinc/46/65/27/202466527.db2.gz FUMGUTQYADOMBS-XYTVEFIISA-N -1 0 334.456 4.027 1 0 EIAFRM CC(C)[C@]1(c2ccc(-c3ccc4ccccc4c3)nc2)OC(=O)[N-]C1=O ZINC000071405052 203093396 /nfs/dbraw/zinc/09/33/96/203093396.db2.gz HVAVJPXFXQIGPR-OAQYLSRUSA-N -1 0 346.386 4.020 1 0 EIAFRM Cc1c(C(=O)c2ccc3ccccc3c2)c(C)n(C)c1CCC(=O)[O-] ZINC000073220537 203260833 /nfs/dbraw/zinc/26/08/33/203260833.db2.gz LSBHCUCWHRVIAC-UHFFFAOYSA-N -1 0 335.403 4.043 1 0 EIAFRM CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)[O-])cc1OC2(C)C ZINC000103230247 204068197 /nfs/dbraw/zinc/06/81/97/204068197.db2.gz CFBWMYNYLABPKP-ZIAGYGMSSA-N -1 0 330.424 4.365 1 0 EIAFRM CCCCCOc1ccc(COc2cccc(O)c2C(=O)[O-])cc1 ZINC000103244748 204068743 /nfs/dbraw/zinc/06/87/43/204068743.db2.gz UZOYPXGVPCFFKD-UHFFFAOYSA-N -1 0 330.380 4.238 1 0 EIAFRM CCC[C@]1(CC)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O ZINC000138567738 205545578 /nfs/dbraw/zinc/54/55/78/205545578.db2.gz KEUJJTRTIUPKJJ-MRXNPFEDSA-N -1 0 345.222 4.392 1 0 EIAFRM CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@H]1CCCCCCC(=O)[O-] ZINC000014680655 560224217 /nfs/dbraw/zinc/22/42/17/560224217.db2.gz PUIBPGHAXSCVRF-UAIJGWENSA-N -1 0 336.472 4.424 1 0 in-vitro EIAFRM COc1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)c1 ZINC000040913714 581100263 /nfs/dbraw/zinc/10/02/63/581100263.db2.gz KUEGCJXOXVQDNU-UHFFFAOYSA-N -1 0 335.403 4.275 1 0 EIAFRM CCCc1c2onc(C(F)(F)F)c2ccc1OC(C)(C)C(=O)[O-] ZINC000012358566 201841345 /nfs/dbraw/zinc/84/13/45/201841345.db2.gz JYSPMAJXLWXDMZ-UHFFFAOYSA-N -1 0 331.290 4.041 1 0 EIAFRM CCCCc1ncc(/C=C(\C)C(=O)[O-])n1Cc1ccccc1Cl ZINC000013728083 201912278 /nfs/dbraw/zinc/91/22/78/201912278.db2.gz AMJFHPJFNAOTEM-JLHYYAGUSA-N -1 0 332.831 4.415 1 0 EIAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(C)cc2)c1C ZINC000013782412 201916072 /nfs/dbraw/zinc/91/60/72/201916072.db2.gz KOIOXZPPAMBEIL-UHFFFAOYSA-N -1 0 342.420 4.068 1 0 EIAFRM Cc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)[O-] ZINC000035839788 202310849 /nfs/dbraw/zinc/31/08/49/202310849.db2.gz RPTJDWOOXCUQHW-UHFFFAOYSA-N -1 0 332.812 4.234 1 0 EIAFRM O=C([O-])c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1 ZINC000012479968 207153002 /nfs/dbraw/zinc/15/30/02/207153002.db2.gz OUSNVUHNJNKFDM-UHFFFAOYSA-N -1 0 334.253 4.121 3 0 EIAFRM O=c1oc2ccccc2c([O-])c1CCCOc1cccc(Cl)c1 ZINC000013738203 201913382 /nfs/dbraw/zinc/91/33/82/201913382.db2.gz CPKNYKBLZUNQBK-UHFFFAOYSA-N -1 0 330.767 4.164 1 0 EIAFRM CC(C)(C(=O)[O-])c1ccc2c(c1)OC[C@H](CC1CCCCC1)[C@H]2O ZINC000026386871 202143004 /nfs/dbraw/zinc/14/30/04/202143004.db2.gz QRMZWBAOYPUHHL-KBXCAEBGSA-N -1 0 332.440 4.061 1 0 EIAFRM CCCCC[C@H](O)/C=C/[C@@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027999195 202164056 /nfs/dbraw/zinc/16/40/56/202164056.db2.gz CTHZICXYLKQMKI-KVUCQPOXSA-N -1 0 336.472 4.280 1 0 EIAFRM CCCCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[n-]1 ZINC000028218717 202166954 /nfs/dbraw/zinc/16/69/54/202166954.db2.gz TWFAAJVSGLATQX-UHFFFAOYSA-N -1 0 340.448 4.318 1 0 EIAFRM O=S(=O)([N-]c1cccc2cc(Cl)[nH]c21)c1ccc(Cl)cc1 ZINC000028233847 202167986 /nfs/dbraw/zinc/16/79/86/202167986.db2.gz BZEQMUFZZLPAIO-UHFFFAOYSA-N -1 0 341.219 4.276 1 0 EIAFRM COc1ccc(Nc2c3ccccc3sc2C(=O)[O-])c(OC)c1 ZINC000028571753 202173193 /nfs/dbraw/zinc/17/31/93/202173193.db2.gz IWBWEHVQZUCRHG-UHFFFAOYSA-N -1 0 329.377 4.360 1 0 EIAFRM Cn1cnc2c1nc(-c1ccc(-c3ccccc3)cc1)cc2C(=O)[O-] ZINC000029334681 202185583 /nfs/dbraw/zinc/18/55/83/202185583.db2.gz ATVQTGSNSPKSCA-UHFFFAOYSA-N -1 0 329.359 4.001 1 0 EIAFRM CC(C)N(C(=O)Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(C)C ZINC000029415750 202186634 /nfs/dbraw/zinc/18/66/34/202186634.db2.gz LROMQXPYSHCVKX-UHFFFAOYSA-N -1 0 339.435 4.240 1 0 EIAFRM CCC[C@@H](CC1(C(=O)N[C@H](C)c2ccccc2)CCCC1)C(=O)[O-] ZINC000034803253 202278201 /nfs/dbraw/zinc/27/82/01/202278201.db2.gz SHLVYFJZGOGWOK-WBVHZDCISA-N -1 0 331.456 4.315 1 0 EIAFRM CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3O)oc2cc1[O-] ZINC000073165352 203258924 /nfs/dbraw/zinc/25/89/24/203258924.db2.gz CFFDERDYMIPGLR-UHFFFAOYSA-N -1 0 338.359 4.086 1 0 EIAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1 ZINC000073313865 203264534 /nfs/dbraw/zinc/26/45/34/203264534.db2.gz HFMTXPZDYAOPOI-AWEZNQCLSA-N -1 0 344.716 4.434 1 0 EIAFRM C[C@@H]1C[C@H](Cc2ccccc2)[C@@H]2CC3=C(C(=O)[O-])[C@@H](O)C[C@@]31C2(C)C ZINC000085549088 291008967 /nfs/dbraw/zinc/00/89/67/291008967.db2.gz PYLONMJJKDMLCG-RPOQZOKWSA-N -1 0 340.463 4.063 1 0 biogenic,in-vitro EIAFRM O=C([O-])[C@H]1Cc2cc(Cc3cccs3)c(Cl)c(Cl)c2O1 ZINC000027991114 202163407 /nfs/dbraw/zinc/16/34/07/202163407.db2.gz UPSZYRSIIIRPCZ-SNVBAGLBSA-N -1 0 329.204 4.034 1 0 EIAFRM O=C([O-])[C@H](Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1 ZINC000040895509 202466549 /nfs/dbraw/zinc/46/65/49/202466549.db2.gz OKBASBXKPLMJNO-AWEZNQCLSA-N -1 0 344.716 4.434 1 0 EIAFRM C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@H]1CC[C@@]13COC(=O)[C@@](C)(CC[C@@H]21)C3 ZINC000040878486 202466745 /nfs/dbraw/zinc/46/67/45/202466745.db2.gz FUMGUTQYADOMBS-QVUQGWAFSA-N -1 0 334.456 4.027 1 0 EIAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1NC(=O)c1ccccc1 ZINC000027523447 201386802 /nfs/dbraw/zinc/38/68/02/201386802.db2.gz YAMLCRLUYWIFGV-UHFFFAOYSA-N -1 0 349.173 4.425 1 0 EIAFRM Cc1cccc(Nc2c3cnn(-c4ccccc4)c3ncc2C(=O)[O-])c1 ZINC000045495904 202552550 /nfs/dbraw/zinc/55/25/50/202552550.db2.gz KDOAJWFFACTQJC-UHFFFAOYSA-N -1 0 344.374 4.171 1 0 EIAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)c(-c2ccc(O)cc2)c1 ZINC000072107543 203162168 /nfs/dbraw/zinc/16/21/68/203162168.db2.gz BDIATJTVVGGVGF-CXAGYDPISA-N -1 0 338.403 4.159 1 0 EIAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(O)cc2)c1 ZINC000072107541 203162704 /nfs/dbraw/zinc/16/27/04/203162704.db2.gz BDIATJTVVGGVGF-DYVFJYSZSA-N -1 0 338.403 4.159 1 0 EIAFRM Cc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1 ZINC000072116804 203163813 /nfs/dbraw/zinc/16/38/13/203163813.db2.gz ORVSSCKYAQGGMG-CYBMUJFWSA-N -1 0 328.799 4.326 1 0 EIAFRM COc1ccc(Cc2[n-]n3c(nc(C)cc3=O)c2-c2ccccc2)cc1 ZINC000101591253 204013005 /nfs/dbraw/zinc/01/30/05/204013005.db2.gz VVLXTJIUCQTDIV-UHFFFAOYSA-N -1 0 345.402 4.010 1 0 EIAFRM O=c1c2c([n-]n1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2 ZINC000101463410 219128230 /nfs/dbraw/zinc/12/82/30/219128230.db2.gz ZQJUJMXDLRLPPN-UHFFFAOYSA-N -1 0 337.379 4.092 1 0 EIAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccc(O)cc1 ZINC000068245902 215293006 /nfs/dbraw/zinc/29/30/06/215293006.db2.gz JSBOHMYHRMOLNZ-CJNGLKHVSA-N -1 0 338.403 4.159 1 0 EIAFRM CC1(C)C=Cc2c([O-])cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O1 ZINC000014883690 291005846 /nfs/dbraw/zinc/00/58/46/291005846.db2.gz GHUQHFLVTXMEHU-UHFFFAOYSA-N -1 0 336.343 4.055 1 0 biogenic,in-vitro EIAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(C4CCCC4)c3[nH]c21 ZINC000039198782 213231398 /nfs/dbraw/zinc/23/13/98/213231398.db2.gz OEDDWYFPLHBBRN-HXUWFJFHSA-N -1 0 327.424 4.478 1 0 EIAFRM CC(C)[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000038694663 213221089 /nfs/dbraw/zinc/22/10/89/213221089.db2.gz KCSVKOJCUGKGDT-MRXNPFEDSA-N -1 0 342.222 4.373 1 0 EIAFRM CC[C@]12CCCn3c(C(=O)[O-])cc(c31)-c1ccccc1NC(=O)CC2 ZINC000026267732 212512676 /nfs/dbraw/zinc/51/26/76/212512676.db2.gz NUBZLSRRKKYDFW-HXUWFJFHSA-N -1 0 338.407 4.027 1 0 EIAFRM O=C([O-])[C@@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F ZINC000073311167 216377314 /nfs/dbraw/zinc/37/73/14/216377314.db2.gz YAQRTSUWRLFVKP-CQSZACIVSA-N -1 0 329.154 4.207 1 0 EIAFRM C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OS(=O)(=O)[O-])ccc3[C@@H]1CC2 ZINC000004095890 560193629 /nfs/dbraw/zinc/19/36/29/560193629.db2.gz KFFRVXQLZSOXIX-MHORFTMASA-N -1 0 336.453 4.114 1 0 in-vitro EIAFRM O=C(c1cccc(Cc2ccccc2)c1)c1ncc2cccnc2c1[O-] ZINC000006580963 581101713 /nfs/dbraw/zinc/10/17/13/581101713.db2.gz KOIRVGGHXVYBOP-UHFFFAOYSA-N -1 0 340.382 4.157 1 0 EIAFRM CCCN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@@H]1c1cc2ccccc2o1 ZINC000040936935 213401242 /nfs/dbraw/zinc/40/12/42/213401242.db2.gz XGUTZVCDZRFSRE-MOPGFXCFSA-N -1 0 349.386 4.208 1 0 EIAFRM Cc1ccc(-c2cn(CCC(=O)[O-])c(-c3ccc(Cl)nc3)n2)cc1 ZINC000036387383 213093368 /nfs/dbraw/zinc/09/33/68/213093368.db2.gz VBFLHMSEXKWZTK-UHFFFAOYSA-N -1 0 341.798 4.049 3 0 EIAFRM O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c[nH]nc2c1[O-] ZINC000036185166 213075906 /nfs/dbraw/zinc/07/59/06/213075906.db2.gz XOSDBCNLJLOERI-UHFFFAOYSA-N -1 0 345.358 4.313 1 0 EIAFRM O=C([O-])c1c(O)c(Cc2ccccc2)nc2c1ccc1c2CCCC1 ZINC000035087205 213008773 /nfs/dbraw/zinc/00/87/73/213008773.db2.gz HYAFJLPIAGSFTH-UHFFFAOYSA-N -1 0 333.387 4.108 1 0 EIAFRM O=C([O-])c1ccc(C(=O)c2ccc(NCc3ccccc3)cc2)cc1 ZINC000013679783 211608054 /nfs/dbraw/zinc/60/80/54/211608054.db2.gz HTOJJEGICHZIJA-UHFFFAOYSA-N -1 0 331.371 4.228 1 0 in-vivo EIAFRM CCC/C=C\COC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000166565206 528979201 /nfs/dbraw/zinc/97/92/01/528979201.db2.gz VYMTVUHJJJHELN-PFCJTZRESA-N -1 0 336.472 4.354 1 0 EIAFRM CCCCC/C=C\C[C@H](O)CC/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000085588770 571783710 /nfs/dbraw/zinc/78/37/10/571783710.db2.gz NKUPFHTVILUPKF-RNEQFKNCSA-N -1 0 338.488 4.382 1 0 endogenous,in-man EIAFRM COc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)[O-])cc1 ZINC000066124454 215014019 /nfs/dbraw/zinc/01/40/19/215014019.db2.gz CMAMTXWAMDNQKU-UHFFFAOYSA-N -1 0 347.370 4.313 1 0 EIAFRM C[C@@H]1CC[C@@]2(C)C(C(=O)[O-])=CC[C@H](O)[C@@H]2[C@@]1(C)CCc1ccoc1 ZINC000040880321 213397465 /nfs/dbraw/zinc/39/74/65/213397465.db2.gz FMOMDZQOXKGTDA-MWEXJPOMSA-N -1 0 332.440 4.047 1 0 EIAFRM C[C@H]1CC[C@]2(C)C(C(=O)[O-])=CCC[C@H]2[C@]1(C)CCC1=CCOC1=O ZINC000095910135 291009089 /nfs/dbraw/zinc/00/90/89/291009089.db2.gz WUUOACSBQPHDQM-DYLQCGAMSA-N -1 0 332.440 4.113 1 0 biogenic,in-vitro EIAFRM CC/C(=C\c1ccc(OCCCC(=O)[O-])c(Cl)c1Cl)[N+](=O)[O-] ZINC000039202448 213231403 /nfs/dbraw/zinc/23/14/03/213231403.db2.gz UVGYHIYZGDLXQU-CSKARUKUSA-N -1 0 348.182 4.265 1 0 EIAFRM CSCSC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000028114186 212600628 /nfs/dbraw/zinc/60/06/28/212600628.db2.gz WWCOUQDEXRRTEL-MXKMQCGYSA-N -1 0 330.515 4.035 1 0 EIAFRM C=C[C@](C)(O)CC/C=C(\CO)CC/C=C(/CCC=C(C)C)C(=O)[O-] ZINC000150247621 560045352 /nfs/dbraw/zinc/04/53/52/560045352.db2.gz ACCLBNYEFRAUCK-BIDMWUBCSA-N -1 0 336.472 4.160 1 0 biogenic EIAFRM CCCCC/C=C\C[C@@H](O)/C=C/C=C/CC[C@H](O)CCCC(=O)[O-] ZINC000085589178 571784277 /nfs/dbraw/zinc/78/42/77/571784277.db2.gz ZMZNVSWCIRFLBV-GRXSAWGRSA-N -1 0 338.488 4.382 1 0 endogenous,in-man EIAFRM CCOc1ccccc1-c1nc2c(C3CCCC3)noc2c(=O)[n-]1 ZINC000028357750 581098248 /nfs/dbraw/zinc/09/82/48/581098248.db2.gz GOESVWYTXYEMCF-UHFFFAOYSA-N -1 0 325.368 4.047 1 0 EIAFRM O=C([O-])c1ccc2c(c1)nc(C(=O)c1ccccc1)n2C1CCCCC1 ZINC000003626280 210068861 /nfs/dbraw/zinc/06/88/61/210068861.db2.gz WOILRKOBFRPLGV-UHFFFAOYSA-N -1 0 348.402 4.471 1 0 EIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)COC4=O ZINC000040878489 213396249 /nfs/dbraw/zinc/39/62/49/213396249.db2.gz FUMGUTQYADOMBS-VJMZCAKNSA-N -1 0 334.456 4.027 1 0 EIAFRM CCc1ccc2c(c1)nc(Cc1ccc(Cl)cc1)c(O)c2C(=O)[O-] ZINC000035087097 213008106 /nfs/dbraw/zinc/00/81/06/213008106.db2.gz DDCPBUQLRUHUEZ-UHFFFAOYSA-N -1 0 341.794 4.445 1 0 EIAFRM C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@H]1CC[C@@]13COC(=O)[C@@](C)(CC[C@H]21)C3 ZINC000040878482 213395944 /nfs/dbraw/zinc/39/59/44/213395944.db2.gz FUMGUTQYADOMBS-JSTLVUAASA-N -1 0 334.456 4.027 1 0 EIAFRM CCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2[O-])cc1 ZINC000040834086 213391569 /nfs/dbraw/zinc/39/15/69/213391569.db2.gz BCECDLBGKYFWCS-UHFFFAOYSA-N -1 0 342.416 4.036 1 0 in-vivo EIAFRM Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1CC(=O)[O-] ZINC000013742561 211628891 /nfs/dbraw/zinc/62/88/91/211628891.db2.gz OGRNQSOOCDQSLQ-UHFFFAOYSA-N -1 0 343.382 4.419 1 0 EIAFRM Cc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccccc3)n2)c1 ZINC000006748967 210700739 /nfs/dbraw/zinc/70/07/39/210700739.db2.gz PGULECPVLKBULQ-UHFFFAOYSA-N -1 0 329.359 4.299 1 0 EIAFRM CCCO[C@@H]1CC[C@H](C)[C@]2(Cc3cc(C(=O)[O-])ccc3O2)C1(C)C ZINC000049793170 214033194 /nfs/dbraw/zinc/03/31/94/214033194.db2.gz QNSBKYJIWTUIDR-WSXQUGQNSA-N -1 0 332.440 4.310 1 0 EIAFRM O=C([O-])c1ccc2c(c1)/C(=C\Cc1cccnc1)c1ccccc1CO2 ZINC000003801387 210075835 /nfs/dbraw/zinc/07/58/35/210075835.db2.gz XVVJIPXFEVFWKZ-OCKHKDLRSA-N -1 0 343.382 4.347 1 0 EIAFRM O=S(=O)([N-]c1cccc2c(-c3ccncc3)c[nH]c21)c1ccccc1 ZINC000036338563 213085318 /nfs/dbraw/zinc/08/53/18/213085318.db2.gz CUXHGUUKNRNHJA-UHFFFAOYSA-N -1 0 349.415 4.031 1 0 EIAFRM Cc1cccc2c1nc(Cc1ccc(Cl)cc1)c(O)c2C(=O)[O-] ZINC000035087219 213008704 /nfs/dbraw/zinc/00/87/04/213008704.db2.gz FILLRRQNVUEIMK-UHFFFAOYSA-N -1 0 327.767 4.191 1 0 EIAFRM Cc1nc(-c2nc3ccccc3n2Cc2ccccc2)sc1C(=O)[O-] ZINC000066079203 215007738 /nfs/dbraw/zinc/00/77/38/215007738.db2.gz XYBIQSDPXYWLPJ-UHFFFAOYSA-N -1 0 349.415 4.215 1 0 EIAFRM Cc1ccc2c(c1)nc(Cc1ccc(Cl)cc1)c(O)c2C(=O)[O-] ZINC000035087095 213008572 /nfs/dbraw/zinc/00/85/72/213008572.db2.gz OHCGIWAHICQNMP-UHFFFAOYSA-N -1 0 327.767 4.191 1 0 EIAFRM O=C([O-])c1c(O)c(Cc2ccc(Cl)cc2)nc2c(F)cccc21 ZINC000035087225 213008355 /nfs/dbraw/zinc/00/83/55/213008355.db2.gz UQCNFCDPVUBUEZ-UHFFFAOYSA-N -1 0 331.730 4.022 1 0 EIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(O)cc2)c1 ZINC000072107540 216009101 /nfs/dbraw/zinc/00/91/01/216009101.db2.gz BDIATJTVVGGVGF-GUYCJALGSA-N -1 0 338.403 4.159 1 0 EIAFRM Cc1ccc(-c2oc3ccc(C(=O)[O-])cc3c(=O)c2OC(C)C)cc1 ZINC000027076268 212545467 /nfs/dbraw/zinc/54/54/67/212545467.db2.gz RBAFXLCBAWECBG-UHFFFAOYSA-N -1 0 338.359 4.254 1 0 EIAFRM Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)cc2oc(C(C)C)cc21 ZINC000073170144 216360158 /nfs/dbraw/zinc/36/01/58/216360158.db2.gz YQHBTAAUQCWHOC-UHFFFAOYSA-N -1 0 332.787 4.461 1 0 EIAFRM O=C([O-])c1c(F)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000096938310 218903730 /nfs/dbraw/zinc/90/37/30/218903730.db2.gz FVRHIUBDAOXDAW-UHFFFAOYSA-N -1 0 335.334 4.443 1 0 EIAFRM CCc1cccc(C)c1NC(=O)C(=O)C=C([O-])c1ccc(Cl)s1 ZINC000102980995 219245991 /nfs/dbraw/zinc/24/59/91/219245991.db2.gz IREFLQCAAHMAHE-UHFFFAOYSA-N -1 0 349.839 4.053 1 0 EIAFRM O=C(C=C([O-])c1ccc(F)cc1F)c1cccc(Br)c1 ZINC000103223606 219271906 /nfs/dbraw/zinc/27/19/06/219271906.db2.gz BDRUZWMWJSAMMY-UHFFFAOYSA-N -1 0 339.135 4.183 1 0 EIAFRM O=C([O-])c1cnc2c(cnn2-c2ccccc2)c1Nc1ccc(F)cc1 ZINC000040835410 213391884 /nfs/dbraw/zinc/39/18/84/213391884.db2.gz PNYAIMLNLNUQGR-UHFFFAOYSA-N -1 0 348.337 4.001 1 0 EIAFRM CC(=O)c1c(O)c2c(F)ccc(F)c2nc1Nc1ccc(Cl)cc1 ZINC000040423711 213303060 /nfs/dbraw/zinc/30/30/60/213303060.db2.gz SQWZMEYHEZXKSQ-UHFFFAOYSA-N -1 0 348.736 4.406 1 0 EIAFRM C[C@@H]1CC[C@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=CCOC1=O ZINC000085841817 291008962 /nfs/dbraw/zinc/00/89/62/291008962.db2.gz WUUOACSBQPHDQM-LONLNUGOSA-N -1 0 332.440 4.113 1 0 biogenic,in-vitro EIAFRM O=C([O-])c1c(O)c(Cc2cccs2)nc2c1ccc1c2CCCC1 ZINC000035087210 213008635 /nfs/dbraw/zinc/00/86/35/213008635.db2.gz DRQWEKMQLVAMMX-UHFFFAOYSA-N -1 0 339.416 4.170 1 0 EIAFRM CCOc1cccc2c1nc(-c1ccc(Cl)cc1)c(O)c2C(=O)[O-] ZINC000035086867 213008242 /nfs/dbraw/zinc/00/82/42/213008242.db2.gz BKYNOIWCTQXJLI-UHFFFAOYSA-N -1 0 343.766 4.358 1 0 EIAFRM Cc1ccc(Cn2c3ccccc3nc2CC(C)(C)CC(=O)[O-])cc1 ZINC000034412304 212978224 /nfs/dbraw/zinc/97/82/24/212978224.db2.gz OFORMIHOOFIZNA-UHFFFAOYSA-N -1 0 336.435 4.436 1 0 EIAFRM O=C([O-])C[C@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000095579069 218439688 /nfs/dbraw/zinc/43/96/88/218439688.db2.gz GLZJNUJIBZKEJY-AWEZNQCLSA-N -1 0 347.208 4.280 1 0 EIAFRM O=C([O-])c1cn(-c2ccc(-c3ccccc3)cc2)c2ccccc2c1=O ZINC000096906827 218897599 /nfs/dbraw/zinc/89/75/99/218897599.db2.gz RQLGJRRMRIPLQC-UHFFFAOYSA-N -1 0 341.366 4.356 1 0 EIAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(COc2ccccc2)cc1 ZINC000045285026 581101620 /nfs/dbraw/zinc/10/16/20/581101620.db2.gz JLLUPEVJHDHQCE-NRFANRHFSA-N -1 0 348.398 4.340 1 0 EIAFRM O=C([O-])c1cnc2c(cnn2-c2ccccc2)c1Nc1ccccc1F ZINC000040873460 213396017 /nfs/dbraw/zinc/39/60/17/213396017.db2.gz DXCAOQUCTIIDTG-UHFFFAOYSA-N -1 0 348.337 4.001 1 0 EIAFRM CCC/C=C/CC[C@H](O)CC[C@H](O)CCCCCCCC(=O)[O-] ZINC000013335568 291005863 /nfs/dbraw/zinc/00/58/63/291005863.db2.gz RQJUILPBCUMSNT-UKZKYTFVSA-N -1 0 328.493 4.440 1 0 biogenic,in-vitro EIAFRM C[C@@H]1CC[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CC[C@@H]1CCOC1=O ZINC000013403258 291008963 /nfs/dbraw/zinc/00/89/63/291008963.db2.gz KLTOIXCFCZRIFD-VJWDDSFOSA-N -1 0 334.456 4.193 1 0 biogenic,in-vitro EIAFRM CC[C@@]1(CC(=O)[O-])OCCc2c3ccc(Cl)c(Cl)c3[nH]c21 ZINC000039198791 213231591 /nfs/dbraw/zinc/23/15/91/213231591.db2.gz OSSZNHLRWQUJNG-HNNXBMFYSA-N -1 0 328.195 4.127 1 0 EIAFRM CC(C)(C)c1cc(-c2nc(=NC#N)s[n-]2)cc(C(C)(C)C)c1O ZINC000013727695 211623705 /nfs/dbraw/zinc/62/37/05/211623705.db2.gz RMARUWMZUTXBJC-UHFFFAOYSA-N -1 0 330.457 4.399 1 0 EIAFRM COc1c(C([O-])=CC(=O)c2ccccc2)ccc2c1C=CC(C)(C)O2 ZINC000155699902 560044273 /nfs/dbraw/zinc/04/42/73/560044273.db2.gz QFTWSMLVOZYJPP-UHFFFAOYSA-N -1 0 336.387 4.335 1 0 biogenic,in-vitro EIAFRM COc1cc(Cl)c(Nc2ccccc2CC(=O)[O-])c(Cl)c1O ZINC000005998807 560204175 /nfs/dbraw/zinc/20/41/75/560204175.db2.gz YALZBLAHGKGDMB-UHFFFAOYSA-N -1 0 342.178 4.078 1 0 in-vitro EIAFRM CCCCC[C@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496423 571695300 /nfs/dbraw/zinc/69/53/00/571695300.db2.gz WLMZMBKVRPUYIG-BUWRLEMKSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM CCCCc1c([O-])c2cc3c(nc2n(-c2ccccc2)c1=O)CCCC3 ZINC000100814863 219107747 /nfs/dbraw/zinc/10/77/47/219107747.db2.gz QJZFPBRFUZGYRP-UHFFFAOYSA-N -1 0 348.446 4.313 1 0 EIAFRM Cc1ccc2nc(-n3[n-]c4c(c3=O)-c3ccccc3CC4)sc2c1 ZINC000101463405 219128482 /nfs/dbraw/zinc/12/84/82/219128482.db2.gz JKBISHTZYGQVHN-UHFFFAOYSA-N -1 0 333.416 4.262 1 0 EIAFRM COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@@H]4C(=O)[O-])CC[C@H]12 ZINC000040392379 213296429 /nfs/dbraw/zinc/29/64/29/213296429.db2.gz YDAVVXOXSSFVPF-WNJXIGSNSA-N -1 0 348.483 4.273 1 0 EIAFRM CC[C@@]1(CC(=O)[O-])OCCc2c3cccc(C4CCCC4)c3[nH]c21 ZINC000039198781 213231639 /nfs/dbraw/zinc/23/16/39/213231639.db2.gz OEDDWYFPLHBBRN-FQEVSTJZSA-N -1 0 327.424 4.478 1 0 EIAFRM O=C([O-])CSc1ncnc2cc(-c3ccc(Cl)s3)sc21 ZINC000072126223 216017559 /nfs/dbraw/zinc/01/75/59/216017559.db2.gz UOAGMKONDXWVFY-UHFFFAOYSA-N -1 0 342.854 4.250 1 0 EIAFRM O=C([O-])c1cc(C2CCCCC2)c(=O)n2c3ccccc3sc12 ZINC000073198151 216362235 /nfs/dbraw/zinc/36/22/35/216362235.db2.gz AQLJMXCGEZWANW-UHFFFAOYSA-N -1 0 327.405 4.260 1 0 EIAFRM O=C([O-])[C@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F ZINC000073311164 216376248 /nfs/dbraw/zinc/37/62/48/216376248.db2.gz YAQRTSUWRLFVKP-AWEZNQCLSA-N -1 0 329.154 4.207 1 0 EIAFRM Cc1c(Cl)c2c(cc1OCC(=O)[O-])C[C@](C)(C1CCCC1)C2=O ZINC000138567997 223706702 /nfs/dbraw/zinc/70/67/02/223706702.db2.gz RGDTZOFUAADBNT-GOSISDBHSA-N -1 0 336.815 4.047 1 0 EIAFRM Cc1c(CC(=O)[O-])c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1 ZINC000095581450 218440427 /nfs/dbraw/zinc/44/04/27/218440427.db2.gz UEEDYBNIUXWFAP-UHFFFAOYSA-N -1 0 345.757 4.058 1 0 EIAFRM O=C([O-])Cn1cc(Cc2nc3cc(F)ccc3s2)c2ccccc21 ZINC000003814350 210077420 /nfs/dbraw/zinc/07/74/20/210077420.db2.gz UXEQTQLGTPBEQZ-UHFFFAOYSA-N -1 0 340.379 4.066 1 0 EIAFRM O=C([O-])c1cc2c(cc1O)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC2 ZINC000034893475 212995201 /nfs/dbraw/zinc/99/52/01/212995201.db2.gz SXSWWKXSPAYACR-UHFFFAOYSA-N -1 0 347.292 4.356 1 0 EIAFRM COc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1 ZINC000072116806 216012927 /nfs/dbraw/zinc/01/29/27/216012927.db2.gz QTMRMRURIQFHFC-GFCCVEGCSA-N -1 0 344.798 4.026 1 0 EIAFRM CC(=O)n1c2ccc(Cl)cc2c(-c2ccccc2F)c1C(=O)[O-] ZINC000072183316 216067084 /nfs/dbraw/zinc/06/70/84/216067084.db2.gz CHVFRZNAIGLLFS-UHFFFAOYSA-N -1 0 331.730 4.459 1 0 EIAFRM O=C([O-])c1cc2ccccc2n1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000013588864 211586856 /nfs/dbraw/zinc/58/68/56/211586856.db2.gz KLTRLRRDRBLTSB-UHFFFAOYSA-N -1 0 334.158 4.335 1 0 EIAFRM CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@H](O)C/C=C\CCCC(=O)[O-] ZINC000012496405 211393217 /nfs/dbraw/zinc/39/32/17/211393217.db2.gz SGTUOBURCVMACZ-NGSXCRDOSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM O=C([O-])Cn1cc(Cc2nc3ccc(F)cc3s2)c2ccccc21 ZINC000011536146 211221574 /nfs/dbraw/zinc/22/15/74/211221574.db2.gz DYNHZTFLLXJYDQ-UHFFFAOYSA-N -1 0 340.379 4.066 1 0 EIAFRM COC(=O)c1ccc(Sc2c(C(=O)[O-])[nH]c3cccc(C)c32)cc1 ZINC000095580731 218440471 /nfs/dbraw/zinc/44/04/71/218440471.db2.gz WEDROMYEGIOBHY-UHFFFAOYSA-N -1 0 341.388 4.112 1 0 EIAFRM Cc1ccc(-c2[n-][nH]c(=O)c2Cc2c(O)ccc3cc(C)ccc32)cc1 ZINC000169311768 534160889 /nfs/dbraw/zinc/16/08/89/534160889.db2.gz IIOBVERSTCVLGU-UHFFFAOYSA-N -1 0 344.414 4.436 1 0 EIAFRM CC(C)CC(=O)c1c(O)cc([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000013335117 560105276 /nfs/dbraw/zinc/10/52/76/560105276.db2.gz GKEWZBRIASMMCY-UHFFFAOYSA-N -1 0 338.359 4.100 1 0 biogenic,in-vivo EIAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(COc2ccccc2)cc1 ZINC000045285028 581101663 /nfs/dbraw/zinc/10/16/63/581101663.db2.gz JLLUPEVJHDHQCE-OAQYLSRUSA-N -1 0 348.398 4.340 1 0 EIAFRM COc1cc(OC)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])c(OC)c1 ZINC000066080482 215008298 /nfs/dbraw/zinc/00/82/98/215008298.db2.gz QOERSILUVNMDPG-PIKGMIDQSA-N -1 0 344.407 4.259 1 0 EIAFRM O=C(C=C([O-])c1ccc(F)cc1F)c1ccc(Br)cc1 ZINC000103221596 219271218 /nfs/dbraw/zinc/27/12/18/219271218.db2.gz UUYUFNBVOGOAHL-UHFFFAOYSA-N -1 0 339.135 4.183 1 0 EIAFRM Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)[O-])c(O)c21 ZINC000036350462 213088117 /nfs/dbraw/zinc/08/81/17/213088117.db2.gz IEHJRJWSICTKNL-UHFFFAOYSA-N -1 0 325.364 4.500 1 0 EIAFRM COc1ccc(C(=O)c2coc3cc(Br)c([O-])cc32)cc1 ZINC000072177501 216066116 /nfs/dbraw/zinc/06/61/16/216066116.db2.gz XQXMVCAEQOYQNK-UHFFFAOYSA-N -1 0 347.164 4.141 1 0 EIAFRM CCCc1cc2cc(Cl)cc(Cn3nc(C(=O)[O-])cc3C)c2o1 ZINC000073169446 216359647 /nfs/dbraw/zinc/35/96/47/216359647.db2.gz AFJWGPROQZBGGB-UHFFFAOYSA-N -1 0 332.787 4.290 1 0 EIAFRM CCCCC/C=C\C[C@@H]1O[C@@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496408 211393535 /nfs/dbraw/zinc/39/35/35/211393535.db2.gz DWNBPRRXEVJMPO-MCRRFWBCSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM O=C([O-])Cc1sc(Cc2ccccc2)nc1-c1ccc(F)cc1 ZINC000045385064 213732247 /nfs/dbraw/zinc/73/22/47/213732247.db2.gz COPLCTBTJHNETJ-UHFFFAOYSA-N -1 0 327.380 4.167 1 0 EIAFRM O=C([O-])c1c(O)c(CCc2ccccc2)nc2c1ccc1c2CCCC1 ZINC000034504384 212978341 /nfs/dbraw/zinc/97/83/41/212978341.db2.gz ZZWCPLYCLOSYDE-UHFFFAOYSA-N -1 0 347.414 4.303 1 0 EIAFRM COc1ccc(C(=O)c2coc3ccc([O-])c(Br)c32)cc1 ZINC000072177502 216066100 /nfs/dbraw/zinc/06/61/00/216066100.db2.gz QZMLXBQIAHGMMZ-UHFFFAOYSA-N -1 0 347.164 4.141 1 0 EIAFRM CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O ZINC000005195832 560201308 /nfs/dbraw/zinc/20/13/08/560201308.db2.gz PFQMUQWFRINBBG-UHFFFAOYSA-N -1 0 338.359 4.086 1 0 biogenic,in-vitro EIAFRM O=C(c1cc(Cc2ccccc2)ccn1)c1ccc2cccnc2c1[O-] ZINC000005934297 581101760 /nfs/dbraw/zinc/10/17/60/581101760.db2.gz WEIXAGQRLZTLOV-UHFFFAOYSA-N -1 0 340.382 4.157 1 0 EIAFRM COc1ccc(-c2nc(/C=C/C(=O)[O-])cn2C2CCCCC2)cc1 ZINC000035001682 213003980 /nfs/dbraw/zinc/00/39/80/213003980.db2.gz QJVFARUNWXSAHW-FMIVXFBMSA-N -1 0 326.396 4.162 1 0 EIAFRM CC[C@@H](O)c1cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2s1 ZINC000026394668 212517875 /nfs/dbraw/zinc/51/78/75/212517875.db2.gz AKYAGMZSDFCEHA-SSDOTTSWSA-N -1 0 335.208 4.115 1 0 EIAFRM O=C([O-])CCc1ccc(NCc2cccc(Br)c2)cc1 ZINC000014978978 211784103 /nfs/dbraw/zinc/78/41/03/211784103.db2.gz DYTMZTWHJZNJMP-UHFFFAOYSA-N -1 0 334.213 4.078 1 0 EIAFRM O=C(/C=C/c1cc(-c2ccccc2)[nH]c1C(=O)[O-])Nc1ccccc1 ZINC000013778857 211636825 /nfs/dbraw/zinc/63/68/25/211636825.db2.gz KEVIBGGMLMSKMH-VAWYXSNFSA-N -1 0 332.359 4.032 1 0 EIAFRM CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccccc1Cl ZINC000013728056 211623785 /nfs/dbraw/zinc/62/37/85/211623785.db2.gz PQRKWOSQTRDIPE-UHFFFAOYSA-N -1 0 341.238 4.208 1 0 EIAFRM C[C@@]12CCC[C@@H]1[C@@H]1CCc3cc(OS(=O)(=O)[O-])ccc3[C@@H]1CC2 ZINC000004095888 560193594 /nfs/dbraw/zinc/19/35/94/560193594.db2.gz KFFRVXQLZSOXIX-MLHJIOFPSA-N -1 0 336.453 4.114 1 0 in-vitro EIAFRM CC(C)Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1 ZINC000066148381 215016282 /nfs/dbraw/zinc/01/62/82/215016282.db2.gz JKLMAUXPMFIRQB-UHFFFAOYSA-N -1 0 331.799 4.489 1 0 EIAFRM O=C(C=C([O-])c1ccc(F)cc1)CCC(=O)Nc1ccc(Cl)cc1 ZINC000102922790 219241603 /nfs/dbraw/zinc/24/16/03/219241603.db2.gz QLRPFKUVPXCTDC-UHFFFAOYSA-N -1 0 347.773 4.040 1 0 EIAFRM Cc1[n-]n2c(nc(-c3ccccc3Cl)cc2=O)c1-c1ccccc1 ZINC000102996845 219246722 /nfs/dbraw/zinc/24/67/22/219246722.db2.gz NVQYTRCLBBJXJF-UHFFFAOYSA-N -1 0 335.794 4.318 1 0 EIAFRM O=C([O-])CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21 ZINC000040380579 213294826 /nfs/dbraw/zinc/29/48/26/213294826.db2.gz KKLVWUGQXKYUGT-NTUHNPAUSA-N -1 0 332.334 4.181 1 0 EIAFRM C[C@@H](CC(=O)[O-])Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000034412299 212977415 /nfs/dbraw/zinc/97/74/15/212977415.db2.gz HZTFDAHJXDLITP-CYBMUJFWSA-N -1 0 342.826 4.391 1 0 EIAFRM CCCCC[C@@H](O)/C=C/C=C/C=C/[C@H](O)C/C=C/CCCC(=O)[O-] ZINC000033822365 212964836 /nfs/dbraw/zinc/96/48/36/212964836.db2.gz NNPWRKSGORGTIM-KOUCXGGUSA-N -1 0 336.472 4.158 1 0 EIAFRM O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)c1 ZINC000033317400 212924146 /nfs/dbraw/zinc/92/41/46/212924146.db2.gz FIMLBDPZXBRGDH-LFIBNONCSA-N -1 0 331.327 4.138 1 0 EIAFRM 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218436334 /nfs/dbraw/zinc/43/63/34/218436334.db2.gz PFDOQRXZUVJMKP-UHFFFAOYSA-N -1 0 349.217 4.111 1 0 EIAFRM COc1ccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCC3)cc1 ZINC000040827650 213392178 /nfs/dbraw/zinc/39/21/78/213392178.db2.gz UPIRQMWBRGVRHH-UHFFFAOYSA-N -1 0 335.403 4.275 1 0 EIAFRM CCOc1ccc(-c2snnc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000040392358 213296707 /nfs/dbraw/zinc/29/67/07/213296707.db2.gz RFRZSMIYYCXYNL-UHFFFAOYSA-N -1 0 348.811 4.335 1 0 in-vitro EIAFRM CC1(C)C=Cc2c(O)ccc(-c3cc4ccc([O-])cc4oc3=O)c2O1 ZINC000015257358 291005839 /nfs/dbraw/zinc/00/58/39/291005839.db2.gz QOWFWSZIEKUOSQ-UHFFFAOYSA-N -1 0 336.343 4.055 1 0 biogenic,in-vitro EIAFRM O=C([O-])C1=Cc2cc(Cl)c(Cl)c(Cl)c2O[C@H]1C(F)(F)F ZINC000038695420 213220583 /nfs/dbraw/zinc/22/05/83/213220583.db2.gz RHPWOEFSQBYIMW-SECBINFHSA-N -1 0 347.503 4.438 1 0 EIAFRM C[C@]12CC[C@@H]3c4ccc(/C=C/C(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000038482990 213210559 /nfs/dbraw/zinc/21/05/59/213210559.db2.gz WGTDGTMNFZYZOH-INVTVPOESA-N -1 0 326.436 4.001 1 0 EIAFRM CCC[C@H](CC1(C(=O)Nc2cccc(CC)n2)CCCC1)C(=O)[O-] ZINC000035965438 213052398 /nfs/dbraw/zinc/05/23/98/213052398.db2.gz XQGIVVYXGDZTKU-CQSZACIVSA-N -1 0 332.444 4.034 1 0 EIAFRM O=C([O-])COc1ccc(-c2n[nH]c3ccccc32)c(Cl)c1Cl ZINC000028759070 212634851 /nfs/dbraw/zinc/63/48/51/212634851.db2.gz UJDUHZASZXBZNK-UHFFFAOYSA-N -1 0 337.162 4.000 1 0 EIAFRM CC(C)N(C(=O)c1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(C)C ZINC000013534258 211573014 /nfs/dbraw/zinc/57/30/14/211573014.db2.gz FDCNBYNWZUDLOG-UHFFFAOYSA-N -1 0 325.408 4.311 1 0 EIAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(OCc2ccccc2)cc1 ZINC000045285021 581101639 /nfs/dbraw/zinc/10/16/39/581101639.db2.gz GMTQKGJGBNSDQS-NRFANRHFSA-N -1 0 348.398 4.340 1 0 EIAFRM O=c1c2c([n-]n1-c1ccccn1)CCc1cc(-c3ccccc3)ccc1-2 ZINC000101463428 219128220 /nfs/dbraw/zinc/12/82/20/219128220.db2.gz UQEWDIUXVPZRBG-UHFFFAOYSA-N -1 0 339.398 4.406 1 0 EIAFRM CCN(CC)C(=S)Nc1sc(-c2ccccc2)cc1C(=O)[O-] ZINC000042921457 213542011 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O=C([O-])c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)s1 ZINC000096907120 218897331 /nfs/dbraw/zinc/89/73/31/218897331.db2.gz DRMAQGPOUBJNLI-UHFFFAOYSA-N -1 0 341.432 4.455 1 0 EIAFRM CCCCC/C=C/C/C=C/C[C@H](O)[C@@H](O)C/C=C/CCCC(=O)[O-] ZINC000012495904 257692405 /nfs/dbraw/zinc/69/24/05/257692405.db2.gz DCJBINATHQHPKO-HHTYWKFDSA-N -1 0 338.488 4.382 1 0 EIAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(OCc2ccccc2)cc1 ZINC000045285024 581101670 /nfs/dbraw/zinc/10/16/70/581101670.db2.gz GMTQKGJGBNSDQS-OAQYLSRUSA-N -1 0 348.398 4.340 1 0 EIAFRM CC1(c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2)CC1 ZINC000066113049 215014032 /nfs/dbraw/zinc/01/40/32/215014032.db2.gz GXUPXAQVIAICTO-UHFFFAOYSA-N -1 0 329.783 4.342 1 0 EIAFRM Cc1cccc(Nc2cc(Cl)nc(S[C@@H](C)C(=O)[O-])n2)c1C ZINC000040860241 213393071 /nfs/dbraw/zinc/39/30/71/213393071.db2.gz IITOMHQCBQHKGQ-JTQLQIEISA-N -1 0 337.832 4.056 1 0 EIAFRM COc1ccc2[nH]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1 ZINC000072116805 216012597 /nfs/dbraw/zinc/01/25/97/216012597.db2.gz QTMRMRURIQFHFC-LBPRGKRZSA-N -1 0 344.798 4.026 1 0 EIAFRM COc1ccc(-c2cc([O-])c(SCc3ccccc3)c(=O)o2)cc1 ZINC000006484548 210639035 /nfs/dbraw/zinc/63/90/35/210639035.db2.gz LBSDTLGHJQKDCG-UHFFFAOYSA-N -1 0 340.400 4.313 1 0 EIAFRM COc1cc(Cl)c(Nc2ccccc2CC(=O)[O-])c(Cl)c1 ZINC000004128651 210127341 /nfs/dbraw/zinc/12/73/41/210127341.db2.gz QUCMNGZSCKYXDD-UHFFFAOYSA-N -1 0 326.179 4.373 1 0 EIAFRM Cc1c(-c2ccccc2)nn(-c2nc(C(=O)[O-])co2)c1-c1ccccc1 ZINC000103249864 219275554 /nfs/dbraw/zinc/27/55/54/219275554.db2.gz HTMAXVWJKDSGAS-UHFFFAOYSA-N -1 0 345.358 4.201 1 0 EIAFRM CC(C)=CCc1c([O-])ccc2c(=O)c(-c3ccc(O)cc3O)coc21 ZINC000103268575 219280356 /nfs/dbraw/zinc/28/03/56/219280356.db2.gz ZXNZQHNHLFKSFZ-UHFFFAOYSA-N -1 0 338.359 4.086 1 0 EIAFRM CC1(C)C=Cc2cc(-c3cc(=O)c4c(O)cc([O-])cc4o3)ccc2O1 ZINC000015119491 291005913 /nfs/dbraw/zinc/00/59/13/291005913.db2.gz GPXYBBZISZKRAH-UHFFFAOYSA-N -1 0 336.343 4.055 1 0 biogenic,in-vitro EIAFRM CCc1cccc2c1nc(Cc1ccc(Cl)cc1)c(O)c2C(=O)[O-] ZINC000035087130 213007674 /nfs/dbraw/zinc/00/76/74/213007674.db2.gz JCMQCVZCTHXSRM-UHFFFAOYSA-N -1 0 341.794 4.445 1 0 EIAFRM Cc1cccc(-c2noc3c2ccc(OCC(=O)[O-])c3Cl)c1C ZINC000027438220 212558607 /nfs/dbraw/zinc/55/86/07/212558607.db2.gz ZNJOVJITZSVBFY-UHFFFAOYSA-N -1 0 331.755 4.228 1 0 EIAFRM CC/C=C/CCOC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026393769 212517530 /nfs/dbraw/zinc/51/75/30/212517530.db2.gz AEUZMXBITBLKGU-KYUOCLJZSA-N -1 0 336.472 4.354 1 0 EIAFRM Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)cc2cc(C3CC3)oc21 ZINC000073161848 216358571 /nfs/dbraw/zinc/35/85/71/216358571.db2.gz IELJQUDZLQUQEX-UHFFFAOYSA-N -1 0 330.771 4.215 1 0 EIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1cccc(Cl)c1 ZINC000040422650 213301309 /nfs/dbraw/zinc/30/13/09/213301309.db2.gz JUYYJLRJRVONMH-QGZVFWFLSA-N -1 0 336.774 4.454 1 0 EIAFRM CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000038317578 213207723 /nfs/dbraw/zinc/20/77/23/213207723.db2.gz VFGSNLRSCYUGNT-CYBMUJFWSA-N -1 0 334.721 4.330 1 0 EIAFRM O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2[nH]cnc2c1[O-] ZINC000036474089 213099340 /nfs/dbraw/zinc/09/93/40/213099340.db2.gz JKRNBJZHIMUSKU-UHFFFAOYSA-N -1 0 345.358 4.313 1 0 EIAFRM O=C([O-])c1cccc(-c2nc(-c3ccccc3C(F)(F)F)no2)c1 ZINC000072139742 216026607 /nfs/dbraw/zinc/02/66/07/216026607.db2.gz MHRXWHNWJALMJW-UHFFFAOYSA-N -1 0 334.253 4.121 1 0 EIAFRM CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)[O-] ZINC000012496400 211393501 /nfs/dbraw/zinc/39/35/01/211393501.db2.gz SGTUOBURCVMACZ-AYUWUTFTSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM O=C([O-])CCC/C=C\C/C=C/C=C/[C@H](O)C/C=C\CCCCCO ZINC000169365037 226552225 /nfs/dbraw/zinc/55/22/25/226552225.db2.gz NUPDGIJXOAHJRW-DCQUDSMWSA-N -1 0 336.472 4.160 1 0 EIAFRM CCCCC[C@H]1O[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496417 571695427 /nfs/dbraw/zinc/69/54/27/571695427.db2.gz WLMZMBKVRPUYIG-YBNIRDONSA-N -1 0 336.472 4.399 1 0 endogenous,in-man EIAFRM C[C@@H]1C[C@@H](O)[C@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 ZINC000004716541 210258074 /nfs/dbraw/zinc/25/80/74/210258074.db2.gz XWKYXEIGWQYOCY-WNRRLTEBSA-N -1 0 332.440 4.047 1 0 EIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccc(O)cc1 ZINC000068245901 215292766 /nfs/dbraw/zinc/29/27/66/215292766.db2.gz JSBOHMYHRMOLNZ-BBRMVZONSA-N -1 0 338.403 4.159 1 0 EIAFRM O=C([O-])C[C@H](/C=C/CCCCCCCC[C@@H]1C=C(CO)CC1)CO ZINC000085489249 291009545 /nfs/dbraw/zinc/00/95/45/291009545.db2.gz KFPSXIUIQQIXCJ-RWSYTZSNSA-N -1 0 338.488 4.075 1 0 biogenic,in-vitro EIAFRM O=C([O-])COc1cc2c(c(Cl)c1Cl)C(=O)C1(C2)CCCCC1 ZINC000039220341 213232357 /nfs/dbraw/zinc/23/23/57/213232357.db2.gz KFTDMAYNLMIBGK-UHFFFAOYSA-N -1 0 343.206 4.146 1 0 EIAFRM CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)[O-] ZINC000026399442 212518844 /nfs/dbraw/zinc/51/88/44/212518844.db2.gz DAEVZAJWHDCRMJ-UHFFFAOYSA-N -1 0 348.786 4.226 1 0 EIAFRM CCC/C=C/COC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026387200 212518079 /nfs/dbraw/zinc/51/80/79/212518079.db2.gz VYMTVUHJJJHELN-WAKURUPISA-N -1 0 336.472 4.354 1 0 EIAFRM CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(CC)ccc1Cl ZINC000013586485 211587180 /nfs/dbraw/zinc/58/71/80/211587180.db2.gz OSAMVFGPESOETD-GOSISDBHSA-N -1 0 335.831 4.427 1 0 EIAFRM Cc1cccc(C(=O)[O-])c1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013531795 211572844 /nfs/dbraw/zinc/57/28/44/211572844.db2.gz QLBNFCUZJVANCX-UHFFFAOYSA-N -1 0 338.285 4.356 1 0 EIAFRM CC(C)(C)CNc1ncnc2ccc(-c3ccc(C(=O)[O-])o3)cc21 ZINC000066102868 215011344 /nfs/dbraw/zinc/01/13/44/215011344.db2.gz JJPZLWMTFRUOOC-UHFFFAOYSA-N -1 0 325.368 4.046 1 0 EIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)cc1-c1ccc(O)cc1 ZINC000068245903 215292829 /nfs/dbraw/zinc/29/28/29/215292829.db2.gz JSBOHMYHRMOLNZ-XJKSGUPXSA-N -1 0 338.403 4.159 1 0 EIAFRM O=C([O-])c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(F)c1 ZINC000040422864 213301852 /nfs/dbraw/zinc/30/18/52/213301852.db2.gz CDUMSMGLCGECCE-UHFFFAOYSA-N -1 0 348.337 4.001 1 0 EIAFRM CC[C@]1(CC(=O)[O-])OCCc2c3ccc(Cl)c(Cl)c3[nH]c21 ZINC000039198793 213231479 /nfs/dbraw/zinc/23/14/79/213231479.db2.gz OSSZNHLRWQUJNG-OAHLLOKOSA-N -1 0 328.195 4.127 1 0 EIAFRM O=C([O-])C1=Cc2c(Cl)c(Cl)c(Cl)cc2O[C@H]1C(F)(F)F ZINC000038618616 213217766 /nfs/dbraw/zinc/21/77/66/213217766.db2.gz QHJMMUKBGZTMMK-SECBINFHSA-N -1 0 347.503 4.438 1 0 EIAFRM CC(=O)c1c(CC(C)C)c(C(=O)[O-])c(C(F)F)nc1C(F)(F)F ZINC000000267111 209510491 /nfs/dbraw/zinc/51/04/91/209510491.db2.gz JLVNGGXQQLDDSM-UHFFFAOYSA-N -1 0 339.260 4.137 1 0 EIAFRM CCCCC/C=C/C[C@@H](O)[C@H](O)C/C=C\C/C=C\CCCC(=O)[O-] ZINC000025974099 212503720 /nfs/dbraw/zinc/50/37/20/212503720.db2.gz LRPPQRCHCPFBPE-ILJLCKJHSA-N -1 0 338.488 4.382 1 0 EIAFRM CC(=O)c1ccc(Nc2ccc(Br)cc2)c(C(=O)[O-])c1 ZINC000084729076 217637051 /nfs/dbraw/zinc/63/70/51/217637051.db2.gz LLDQSLLXMYITPR-UHFFFAOYSA-N -1 0 334.169 4.094 1 0 EIAFRM O=C([O-])c1cccc2c3c([nH]c21)-c1cc(Br)ccc1C3 ZINC000000027059 208550902 /nfs/dbraw/zinc/55/09/02/208550902.db2.gz AQKAXKVUVCGEFU-UHFFFAOYSA-N -1 0 328.165 4.200 1 0 EIAFRM CCCCC[C@H](O)/C=C/C=C/C/C=C\C=C\[C@H](O)CCCC(=O)[O-] ZINC000169331796 528272194 /nfs/dbraw/zinc/27/21/94/528272194.db2.gz UXGXCGPWGSUMNI-XSGDJZKZSA-N -1 0 336.472 4.158 1 0 EIAFRM Cc1ncn(Nc2cccc(Cl)c2)c1-c1cccc(C(=O)[O-])c1 ZINC000003641422 210071063 /nfs/dbraw/zinc/07/10/63/210071063.db2.gz JLRJCTPMLDASJH-UHFFFAOYSA-N -1 0 327.771 4.085 1 0 EIAFRM Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2C(=O)[O-])n1 ZINC000103233749 219273642 /nfs/dbraw/zinc/27/36/42/219273642.db2.gz IXGZICVBTAXKPM-UHFFFAOYSA-N -1 0 332.359 4.008 1 0 EIAFRM O=C([O-])C1=Cc2c(Cl)c(Cl)c(Cl)cc2O[C@@H]1C(F)(F)F ZINC000038618618 213218299 /nfs/dbraw/zinc/21/82/99/213218299.db2.gz QHJMMUKBGZTMMK-VIFPVBQESA-N -1 0 347.503 4.438 1 0 EIAFRM CCC[C@H](CC1(C(=O)N[C@H](C)c2ccccc2)CCCC1)C(=O)[O-] ZINC000034803256 212990093 /nfs/dbraw/zinc/99/00/93/212990093.db2.gz SHLVYFJZGOGWOK-NVXWUHKLSA-N -1 0 331.456 4.315 1 0 EIAFRM CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc2oc(=S)[n-]c2c1 ZINC000096934830 218901811 /nfs/dbraw/zinc/90/18/11/218901811.db2.gz DGRYYSLCJHQTBD-MRXNPFEDSA-N -1 0 337.404 4.188 1 0 EIAFRM