| Roxatidine acetate | acetic acid [2-oxo-2-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino]ethyl] ester | 5105 | SMTZFNFIKUPEJC-UHFFFAOYSA-N | CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1 |
| Famciclovir | acetic acid [2-(acetyloxymethyl)-4-(2-amino-9-purinyl)butyl] ester | 3324 | GGXKWVWZWMLJEH-UHFFFAOYSA-N | CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C21)COC(C)=O |
| Benzthiazide | 6-chloro-1,1-dioxo-3-[(phenylmethylthio)methyl]-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide | 2343 | NDTSRXAMMQDVSW-UHFFFAOYSA-N | NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CSCC1=CC=CC=C1)=NS2(=O)=O |
| Gemin A | 2-[5-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy-oxomethyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] ester | 16129624 | ODXMIHPUPFEYDB-HISCDKSNSA-N | O=C(OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OC2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC3C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=C1 |
| Ellagitannin | 3,4,5-trihydroxybenzoic acid [(8R,9S,27R,29S,30R,36R,37S,38S)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] ester | 10033935 | DVBQHEGQMJLCBQ-VFBNLJSFSA-N | CC(=O)CC1(O)C(=O)C=C2C(=O)OC3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC3C4OC(=O)C3=CC(O)=C(O)C4=C3C2C1(O)O4 |
| Daidzin | 3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 107971 | KYQZWONCHDNPDP-QNDFHXLGSA-N | O=C1C(C2=CC=C(O)C=C2)=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12 |
| Myricetin | 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one | 5281672 | IKMDFBPHZNJCSN-UHFFFAOYSA-N | O=C1C(O)=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| Oroxindin | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-8-methoxy-4-oxo-2-phenyl-1-benzopyran-7-yl)oxy]-2-oxanecarboxylic acid | 3084961 | LNOHXHDWGCMVCO-NTKSAMNMSA-N | COC1=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=CC=C1)=CC2=O |
| 3,5,7-trimethoxyflavone | 3,5,7-trimethoxy-2-phenyl-1-benzopyran-4-one | 117900 | CBTHKWVPSIGKMI-UHFFFAOYSA-N | COC1=CC(OC)=C2C(=O)C(OC)=C(C3=CC=CC=C3)OC2=C1 |
| 4H-1-Benzopyran-4-one, 5-hydroxy-3,7-dimethoxy-2-phenyl | 5-hydroxy-3,7-dimethoxy-2-phenyl-1-benzopyran-4-one | 5748697 | OYCOUDKDRFJOCP-UHFFFAOYSA-N | COC1=CC(O)=C2C(=O)C(OC)=C(C3=CC=CC=C3)OC2=C1 |
| Diosmin | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one | 5281613 | GZSOSUNBTXMUFQ-YFAPSIMESA-N | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C1O |
| Dihydrodaidzein | 7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 176907 | JHYXBPPMXZIHKG-UHFFFAOYSA-N | O=C1C2=CC=C(O)C=C2OCC1C1=CC=C(O)C=C1 |
| Tectochrysin | 5-hydroxy-7-methoxy-2-phenyl-1-benzopyran-4-one | 5281954 | IRZVHDLBAYNPCT-UHFFFAOYSA-N | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
| 7-Hydroxy-5-methoxy-2-phenyl-chromen-4-one | 7-hydroxy-5-methoxy-2-phenyl-1-benzopyran-4-one | 5490127 | JVEMWXSMSUNXSD-UHFFFAOYSA-N | COC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=CC=C1)O2 |
| Baicalin | (2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 64982 | IKIIZLYTISPENI-ZFORQUDYSA-N | O=C(O)C1OC(OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O |
| Tacrolimus | (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone | 445643 | QJJXYPPXXYFBGM-LFZNUXCKSA-N | C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC |
| Genistin | 5-hydroxy-3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 5281377 | ZCOLJUOHXJRHDI-CMWLGVBASA-N | O=C1C(C2=CC=C(O)C=C2)=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12 |
| Biochanin A | 5,7-dihydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one | 5280373 | WUADCCWRTIWANL-UHFFFAOYSA-N | COC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=C1 |
| 3,5,7,4'-Tetramethoxyflavone | 3,5,7-trimethoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one | 631095 | YZWIIEJLESXODL-UHFFFAOYSA-N | COC1=CC=C(C2=C(OC)C(=O)C3=C(OC)C=C(OC)C=C3O2)C=C1 |
| Robinin | 5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one | 5281693 | PEFASEPMJYRQBW-HKWQTAEVSA-N | CC1OC(OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C(O)C(O)C2O)C(O)C(O)C1O |
| Calycosin 7-O-glucoside | 3-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 5318267 | WACBUPFEGWUGPB-MIUGBVLSSA-N | COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC=C3C2=O)C=C1O |
| Clofazimine | N,5-bis(4-chlorophenyl)-3-propan-2-ylimino-2-phenazinamine | 2794 | WDQPAMHFFCXSNU-UHFFFAOYSA-N | CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C2=CC=C(Cl)C=C2)C=C1NC1=CC=C(Cl)C=C1 |
| 4',5,7-Trimethoxyflavone | 5,7-dimethoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one | 79730 | ZXJJBDHPUHUUHD-UHFFFAOYSA-N | COC1=CC=C(C2=CC(=O)C3=C(OC)C=C(OC)C=C3O2)C=C1 |
| Apigenin 7,4'-dimethyl ether | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one | 5281601 | LZERJKGWTQYMBB-UHFFFAOYSA-N | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC)C=C3O2)C=C1 |
| Rutin | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one | 5280805 | IKGXIBQEEMLURG-NVPNHPEKSA-N | CC1OC(OCC2OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C(O)C(O)C1O |
| Isoquercitrin | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 5280804 | OVSQVDMCBVZWGM-QSOFNFLRSA-N | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| 3,5,7,3',4'-pentamethoxyflavone | 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-1-benzopyran-4-one | 97332 | ALGDHWVALRSLBT-UHFFFAOYSA-N | COC1=CC(OC)=C2C(=O)C(OC)=C(C3=CC=C(OC)C(OC)=C3)OC2=C1 |
| Budesonide | (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxy-1-oxoethyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-16-one | 5281004 | VOVIALXJUBGFJZ-KWVAZRHASA-N | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 |
| Ayanin | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-1-benzopyran-4-one | 5280682 | KPCRYSMUMBNTCK-UHFFFAOYSA-N | COC1=CC(O)=C2C(=O)C(OC)=C(C3=CC=C(OC)C(O)=C3)OC2=C1 |
| Retusin | 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-1-benzopyran-4-one | 5352005 | HHGPYJLEJGNWJA-UHFFFAOYSA-N | COC1=CC(O)=C2C(=O)C(OC)=C(C3=CC=C(OC)C(OC)=C3)OC2=C1 |
| Quercetin-4'-o-glucoside | 3,5,7-trihydroxy-2-[3-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-benzopyran-4-one | 12442954 | OIUBYZLTFSLSBY-UHFFFAOYSA-N | O=C1C(O)=C(C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| N,N-Didesmethyldiltiazem | acetic acid [(2S,3S)-5-(2-aminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester | 10000220 | ITPLTCJNLBCHHJ-MOPGFXCFSA-N | COC1=CC=C(C2SC3=CC=CC=C3N(CCN)C(=O)C2OC(C)=O)C=C1 |
| Quercetin 3,4'-diglucoside | 5,7-dihydroxy-2-[3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 5320835 | RPVIQWDFJPYNJM-DEFKTLOSSA-N | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| Prednisolone | (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one | 5755 | OIGNJSKKLXVSLS-VWUMJDOOSA-N | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO |
| Thioguanine | 2-amino-3,7-dihydropurine-6-thione | 2723601 | WYWHKKSPHMUBEB-UHFFFAOYSA-N | NC1=NC(=S)C2=C(N=C[NH]2)[NH]1 |
| Lactulose | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)-3-oxolanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 11333 | JCQLYHFGKNRPGE-FCVZTGTOSA-N | OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O |
| Chlorogenic acid | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid | 1794427 | CWVRJTMFETXNAD-JUHZACGLSA-N | O=C(C=CC1=CC=C(O)C(O)=C1)OC1CC(O)(C(=O)O)CC(O)C1O |
| Sorivudine | 5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione | 5282192 | GCQYYIHYQMVWLT-HQNLTJAPSA-N | O=C1[NH]C(=O)N(C2OC(CO)C(O)C2O)C=C1C=CBr |
| Apigenin | 5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one | 5280443 | KZNIFHPLKGYRTM-UHFFFAOYSA-N | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
| Levametabol II | 3-hydroxy-1-[2-[2-(3-hydroxy-2-oxo-4-phenyl-1-imidazolidinyl)ethyldisulfanyl]ethyl]-4-phenyl-2-imidazolidinone | 101609861 | INJHCJQTYRNUTC-UHFFFAOYSA-N | O=C1N(CCSSCCN2CC(C3=CC=CC=C3)N(O)C2=O)CC(C2=CC=CC=C2)N1O |
| Vilazodone | 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-benzofurancarboxamide | 6918314 | SGEGOXDYSFKCPT-UHFFFAOYSA-N | N#CC1=CC=C2[NH]C=C(CCCCN3CCN(C4=CC=C5OC(C(N)=O)=CC5=C4)CC3)C2=C1 |
| Celecoxib | 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide | 2662 | RZEKVGVHFLEQIL-UHFFFAOYSA-N | CC1=CC=C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(N)(=O)=O)C=C2)C=C1 |
| Hydrocortisone | (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one | 5754 | JYGXADMDTFJGBT-VWUMJDOOSA-N | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO |
| Levamisole | (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole | 26879 | HLFSDGLLUJUHTE-SNVBAGLBSA-N | C1=CC=C(C2CN3CCSC3=N2)C=C1 |
| Chenodeoxycholic acid | (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | 10133 | RUDATBOHQWOJDD-BSWAIDMHSA-N | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C |
| Ursodeoxycholic acid | (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | 31401 | RUDATBOHQWOJDD-UZVSRGJWSA-N | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C |
| Arctigenin | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone | 64981 | NQWVSMVXKMHKTF-JKSUJKDBSA-N | COC1=CC(CC2C(=O)OCC2CC2=CC=C(OC)C(OC)=C2)=CC=C1O |
| Geniposide | (1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester | 107848 | IBFYXTRXDNAPMM-BVTMAQQCSA-N | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12 |
| Naringin | (2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 442428 | DFPMSGMNTNDNHN-ZPHOTFPESA-N | CC1OC(OC2C(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O |
| Caffeic acid | (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid | 689043 | QAIPRVGONGVQAS-DUXPYHPUSA-N | O=C(O)C=CC1=CC=C(O)C(O)=C1 |
| Luteolin | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one | 5280445 | IQPNAANSBPBGFQ-UHFFFAOYSA-N | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| Glycitein | 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-1-benzopyran-4-one | 5317750 | DXYUAIFZCFRPTH-UHFFFAOYSA-N | COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O)C=C1)C2=O |
| Caftaric acid | (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3-hydroxybutanedioic acid | 6440397 | SWGKAHCIOQPKFW-JTNORFRNSA-N | O=C(C=CC1=CC=C(O)C(O)=C1)OC(C(=O)O)C(O)C(=O)O |
| Quercetin | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one | 5280343 | REFJWTPEDVJJIY-UHFFFAOYSA-N | O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
| Duloxetine | (3S)-N-methyl-3-(1-naphthalenyloxy)-3-thiophen-2-yl-1-propanamine | 60835 | ZEUITGRIYCTCEM-KRWDZBQOSA-N | CNCCC(OC1=CC=CC2=CC=CC=C12)C1=CC=CS1 |
| Cholest-4-en-3-one | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | 91477 | NYOXRYYXRWJDKP-GYKMGIIDSA-N | CC(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
| Picosulfuric acid | sulfuric acid [4-[2-pyridinyl-(4-sulfooxyphenyl)methyl]phenyl] ester | 5243 | UJIDKYTZIQTXPM-UHFFFAOYSA-N | O=S(=O)(O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C1 |
| Zonisamide | 1,2-benzoxazol-3-ylmethanesulfonamide | 5734 | UBQNRHZMVUUOMG-UHFFFAOYSA-N | NS(=O)(=O)CC1=NOC2=CC=CC=C12 |
| Tolcapone | (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone | 4659569 | MIQPIUSUKVNLNT-UHFFFAOYSA-N | CC1=CC=C(C(=O)C2=CC(O)=C(O)C([N+](=O)[O-])=C2)C=C1 |
| Clonazepam | 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one | 2802 | DGBIGWXXNGSACT-UHFFFAOYSA-N | O=C1CN=C(C2=CC=CC=C2Cl)C2=CC([N+](=O)[O-])=CC=C2N1 |
| Trans-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol | 445154 | LUKBXSAWLPMMSZ-OWOJBTEDSA-N | OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1 |
| Dihydroresveratrol | 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol | 185914 | HITJFUSPLYBJPE-UHFFFAOYSA-N | OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 |
| Daidzein | 7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one | 5281708 | ZQSIJRDFPHDXIC-UHFFFAOYSA-N | O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC=C12 |
| Metronidazole | 2-(2-methyl-5-nitro-1-imidazolyl)ethanol | 4173 | VAOCPAMSLUNLGC-UHFFFAOYSA-N | CC1=NC=C([N+](=O)[O-])N1CCO |
| Risperidone | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | 5073 | RAPZEAPATHNIPO-UHFFFAOYSA-N | CC1=C(CCN2CCC(C3=NOC4=CC(F)=CC=C34)CC2)C(=O)N2CCCCC2=N1 |
| N-Desmethyldiltiazem | acetic acid [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester | 107891 | YOMLDISQSWWYOT-UXHICEINSA-N | CNCCN1C(=O)C(OC(C)=O)C(C2=CC=C(OC)C=C2)SC2=CC=CC=C21 |
| Naproxen Methyl Ester | (2S)-2-(6-methoxy-2-naphthalenyl)propanoic acid methyl ester | 9899603 | ZFYFBPCRUQZGJE-JTQLQIEISA-N | COC(=O)C(C)C1=CC=C2C=C(OC)C=CC2=C1 |
| Ranitidine | (E)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine | 3001055 | VMXUWOKSQNHOCA-UKTHLTGXSA-N | CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(CN(C)C)O1 |
| Omeprazole | 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole | 4594 | SUBDBMMJDZJVOS-UHFFFAOYSA-N | COC1=CC=C2N=C(S(=O)CC3=NC=C(C)C(OC)=C3C)[NH]C2=C1 |
| Piceatannol | 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol | 667639 | CDRPUGZCRXZLFL-OWOJBTEDSA-N | OC1=CC(O)=CC(C=CC2=CC=C(O)C(O)=C2)=C1 |
| Nifedipine | 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester | 4485 | HYIMSNHJOBLJNT-UHFFFAOYSA-N | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-] |
| Misonidazole | 1-methoxy-3-(2-nitro-1-imidazolyl)-2-propanol | 26105 | OBBCSXFCDPPXOL-UHFFFAOYSA-N | COCC(O)CN1C=CN=C1[N+](=O)[O-] |
| Curcumin | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione | 969516 | VFLDPWHFBUODDF-FCXRPNKRSA-N | COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O |
| 6-Nitrobenzo[a]pyrene | 6-nitrobenzo[a]pyrene | 44374 | NMMAFYSZGOFZCM-UHFFFAOYSA-N | O=[N+]([O-])C1=C2C=CC=CC2=C2C=CC3=CC=CC4=CC=C1C2=C43 |
| Lovastatin acid | (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid | 64727 | QLJODMDSTUBWDW-BXMDZJJMSA-N | CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21 |
| Amygdalin | (2R)-2-phenyl-2-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile | 656495 | XUCIJNAGGSZNQT-VEXRWARGSA-N | N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1=CC=CC=C1 |
| 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine | 3-methyl-2-imidazo[4,5-f]quinolinamine | 53462 | ARZWATDYIYAUTA-UHFFFAOYSA-N | CN1C(N)=NC2=C3C=CC=NC3=CC=C21 |
| Irinotecan | 4-(1-piperidinyl)-1-piperidinecarboxylic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester | 60838 | UWKQSNNFCGGAFS-XIFFEERXSA-N | CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(N4CCCCC4)CC3)C=C12 |
| Amiodarone | (2-butyl-3-benzofuranyl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone | 2157 | IYIKLHRQXLHMJQ-UHFFFAOYSA-N | CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 |
| Nizatidine | (E)-N1'-[2-[[2-[(dimethylamino)methyl]-4-thiazolyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine | 3033637 | SGXXNSQHWDMGGP-IZZDOVSWSA-N | CNC(=C[N+](=O)[O-])NCCSCC1=CSC(CN(C)C)=N1 |
| Kaempferol | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one | 5280863 | IYRMWMYZSQPJKC-UHFFFAOYSA-N | O=C1C(O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
| Shikonin | 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione | 479503 | NEZONWMXZKDMKF-SNVBAGLBSA-N | CC(C)=CCC(O)C1=CC(=O)C2=C(O)C=CC(O)=C2C1=O |
| Flunitrazepam | 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one | 3380 | PPTYJKAXVCCBDU-UHFFFAOYSA-N | CN1C(=O)CN=C(C2=CC=CC=C2F)C2=CC([N+](=O)[O-])=CC=C21 |
| Digoxin | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | 2724385 | LTMHDMANZUZIPE-PUGKRICDSA-N | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O |
| Fluphenazine | 2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]propyl]-1-piperazinyl]ethanol | 3372 | PLDUPXSUYLZYBN-UHFFFAOYSA-N | OCCN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C(F)(F)F)C=C32)CC1 |
| Epacadostat | N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide | 135564890 | FBKMWOJEPMPVTQ-UHFFFAOYSA-N | NS(=O)(=O)NCCNC1=NON=C1C(=NC1=CC=C(F)C(Br)=C1)NO |
| Tetrahydrodaidzein | 4-hydroxy-3-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1-benzopyran-7-one | 129651510 | QFXXJMITDXIRBB-UHFFFAOYSA-N | O=C1C=C2OCC(C3=CC=C(O)C=C3)C(O)=C2CC1 |
| Nicotine 1-N-oxide | 3-(1-methyl-1-oxido-2-pyrrolidin-1-iumyl)pyridine | 409 | RWFBQHICRCUQJJ-UHFFFAOYSA-N | C[N+]1([O-])CCCC1C1=CC=CN=C1 |
| Nitrazepam | 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | 4506 | KJONHKAYOJNZEC-UHFFFAOYSA-N | O=C1CN=C(C2=CC=CC=C2)C2=CC([N+](=O)[O-])=CC=C2N1 |
| Sulphinpyrazone | 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione | 5342 | MBGGBVCUIVRRBF-UHFFFAOYSA-N | O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)N1C1=CC=CC=C1 |
| Bromazepam | 7-bromo-5-(2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one | 2441 | VMIYHDSEFNYJSL-UHFFFAOYSA-N | O=C1CN=C(C2=CC=CC=N2)C2=CC(Br)=CC=C2N1 |
| Pinoresinol diglucoside | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 174003 | ZJSJQWDXAYNLNS-FUPWJLLWSA-N | COC1=CC(C2OCC3C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC=C1OC1OC(CO)C(O)C(O)C1O |
| Paliperidone | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | 115237 | PMXMIIMHBWHSKN-UHFFFAOYSA-N | CC1=C(CCN2CCC(C3=NOC4=CC(F)=CC=C34)CC2)C(=O)N2CCCC(O)C2=N1 |
| Methotrexate | (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid | 126941 | FBOZXECLQNJBKD-ZDUSSCGKSA-N | CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1 |
| Hesperidin | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one | 10621 | QUQPHWDTPGMPEX-QJBIFVCTSA-N | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C1O |
| Hesperetin | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 72281 | AIONOLUJZLIMTK-AWEZNQCLSA-N | COC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O |
| Ginsenoside Rk1 | (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 11499198 | KWDWBAISZWOAHD-MHOSXIPRSA-N | C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Picomonosulfate | sulfuric acid [4-[(4-hydroxyphenyl)-(2-pyridinyl)methyl]phenyl] ester | 208582 | GZBRDXXUGWPICA-UHFFFAOYSA-N | O=S(=O)(O)OC1=CC=C(C(C2=CC=C(O)C=C2)C2=CC=CC=N2)C=C1 |
| Mesalamine | 5-amino-2-hydroxybenzoic acid | 4075 | KBOPZPXVLCULAV-UHFFFAOYSA-N | NC1=CC=C(O)C(C(=O)O)=C1 |
| Secoisolariciresinol diglucoside | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 9917980 | SBVBJPHMDABKJV-PGCJWIIOSA-N | COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O |
| Arctiin | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl]-2-oxolanone | 100528 | XOJVHLIYNSOZOO-SWOBOCGESA-N | COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC |
| Lovastatin | (2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester | 53232 | PCZOHLXUXFIOCF-BXMDZJJMSA-N | CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 |
| Isosorbide dinitrate | nitric acid [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ester | 6883 | MOYKHGMNXAOIAT-JGWLITMVSA-N | O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12 |
| Beclometasone dipropionate | propanoic acid [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(1-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester | 21700 | KUVIULQEHSCUHY-XYWKZLDCSA-N | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C |
| Cortisone acetate | acetic acid [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester | 5745 | ITRJWOMZKQRYTA-RFZYENFJSA-N | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C |
| 2-Amino-3-methylimidazo-(4,5-f)quinoline N-glucuronide | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3-methyl-2-imidazo[4,5-f]quinolinyl)amino]-2-oxanecarboxylic acid | 3035934 | YLRCRCCBJUCMKF-SBJFKYEJSA-N | CN1C(NC2OC(C(=O)O)C(O)C(O)C2O)=NC2=C3C=CC=NC3=CC=C21 |
| N-Nitrosopyrrolidine | 1-nitrosopyrrolidine | 13591 | WNYADZVDBIBLJJ-UHFFFAOYSA-N | O=NN1CCCC1 |
| Altretamine | N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine | 2123 | UUVWYPNAQBNQJQ-UHFFFAOYSA-N | CN(C)C1=NC(N(C)C)=NC(N(C)C)=N1 |
| Amphetamine | 1-phenyl-2-propanamine | 3007 | KWTSXDURSIMDCE-UHFFFAOYSA-N | CC(N)CC1=CC=CC=C1 |
| 6-Nitrosobenzo(a)pyrene | 6-nitrosobenzo[a]pyrene | 119358 | ICRDTHCKNWXAFG-UHFFFAOYSA-N | O=NC1=C2C=CC=CC2=C2C=CC3=CC=CC4=CC=C1C2=C43 |
| Syringic acid | 4-hydroxy-3,5-dimethoxybenzoic acid | 10742 | JMSVCTWVEWCHDZ-UHFFFAOYSA-N | COC1=CC(C(=O)O)=CC(OC)=C1O |
| 1-Nitropyrene | 1-nitropyrene | 21694 | ALRLPDGCPYIVHP-UHFFFAOYSA-N | O=[N+]([O-])C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 |
| Ferulic acid | (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid | 445858 | KSEBMYQBYZTDHS-HWKANZROSA-N | COC1=CC(C=CC(=O)O)=CC=C1O |
| 1,3-Dinitroglycerin | nitric acid (2-hydroxy-3-nitrooxypropyl) ester | 12200 | ASIGVDLTBLZXNC-UHFFFAOYSA-N | O=[N+]([O-])OCC(O)CO[N+](=O)[O-] |
| Glyceryl trinitrate | nitric acid 1,3-dinitrooxypropan-2-yl ester | 4510 | SNIOPGDIGTZGOP-UHFFFAOYSA-N | O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] |
| Fludrocortisone acetate | acetic acid [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester | 225609 | SYWHXTATXSMDSB-GSLJADNHSA-N | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C |
| Levodopa | (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid | 6047 | WTDRDQBEARUVNC-LURJTMIESA-N | NC(CC1=CC=C(O)C(O)=C1)C(=O)O |
| N-Nitrosodiphenylamine | N,N-diphenylnitrous amide | 6838 | UBUCNCOMADRQHX-UHFFFAOYSA-N | O=NN(C1=CC=CC=C1)C1=CC=CC=C1 |
| 3,4-Dinitrotoluene | 4-methyl-1,2-dinitrobenzene | 11883 | INYDMNPNDHRJQJ-UHFFFAOYSA-N | CC1=CC=C([N+](=O)[O-])C([N+](=O)[O-])=C1 |
| 2,3-Dinitrotoluene | 1-methyl-2,3-dinitrobenzene | 11761 | DYSXLQBUUOPLBB-UHFFFAOYSA-N | CC1=CC=CC([N+](=O)[O-])=C1[N+](=O)[O-] |
| Berberine | 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaene | 2353 | YBHILYKTIRIUTE-UHFFFAOYSA-N | COC1=CC=C2C=C3C4=CC5=C(C=C4CC[N+]3=CC2=C1OC)OCO5 |
| Prunasin | (2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]acetonitrile | 119033 | ZKSZEJFBGODIJW-GMDXDWKASA-N | N#CC(OC1OC(CO)C(O)C(O)C1O)C1=CC=CC=C1 |
| Malvidin | 2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3,5,7-triol | 159287 | KZMACGJDUUWFCH-UHFFFAOYSA-O | COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(OC)=C1O |
| Naringenin | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 439246 | FTVWIRXFELQLPI-ZDUSSCGKSA-N | O=C1CC(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
| Epicatechin | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 72276 | PFTAWBLQPZVEMU-UKRRQHHQSA-N | OC1=CC(O)=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=C1 |
| 5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 932 | FTVWIRXFELQLPI-UHFFFAOYSA-N | O=C1CC(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
| Phenacetin | N-(4-ethoxyphenyl)acetamide | 4754 | CPJSUEIXXCENMM-UHFFFAOYSA-N | CCOC1=CC=C(NC(C)=O)C=C1 |
| Iloperidone | 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone | 71360 | XMXHEBAFVSFQEX-UHFFFAOYSA-N | COC1=CC(C(C)=O)=CC=C1OCCCN1CCC(C2=NOC3=CC(F)=CC=C23)CC1 |
| Peonidin | 2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium-3,5,7-triol | 441773 | XFDQJKDGGOEYPI-UHFFFAOYSA-O | COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC=C1O |
| 2,4-Dinitrotoluene | 1-methyl-2,4-dinitrobenzene | 8461 | RMBFBMJGBANMMK-UHFFFAOYSA-N | CC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-] |
| Melamine | 1,3,5-triazine-2,4,6-triamine | 7955 | JDSHMPZPIAZGSV-UHFFFAOYSA-N | NC1=NC(N)=NC(N)=N1 |
| Phenobarbital | 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione | 4763 | DDBREPKUVSBGFI-UHFFFAOYSA-N | CCC1(C2=CC=CC=C2)C(=O)NC(=O)NC1=O |
| N-Nitrosodimethylamine | N,N-dimethylnitrous amide | 6124 | UMFJAHHVKNCGLG-UHFFFAOYSA-N | CN(C)N=O |
| Cyclamic acid | cyclohexylsulfamic acid | 7533 | HCAJEUSONLESMK-UHFFFAOYSA-N | O=S(=O)(O)NC1CCCCC1 |
| Trifluridine | 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-(trifluoromethyl)pyrimidine-2,4-dione | 6256 | VSQQQLOSPVPRAZ-RRKCRQDMSA-N | O=C1[NH]C(=O)N(C2CC(O)C(CO)O2)C=C1C(F)(F)F |
| Azathioprine | 6-[(3-methyl-5-nitro-4-imidazolyl)thio]-7H-purine | 2265 | LMEKQMALGUDUQG-UHFFFAOYSA-N | CN1C=NC([N+](=O)[O-])=C1SC1=NC=NC2=C1[NH]C=N2 |
| Sulphinpyrazone sulfid | 1,2-diphenyl-4-[2-(phenylthio)ethyl]pyrazolidine-3,5-dione | 77327 | PLGXGMUJUXKCDD-UHFFFAOYSA-N | O=C1C(CCSC2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)N1C1=CC=CC=C1 |
| Succinylsulfathiazole | 4-oxo-4-[4-(2-thiazolylsulfamoyl)anilino]butanoic acid | 5315 | SKVLYVHULOWXTD-UHFFFAOYSA-N | O=C(O)CCC(=O)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1 |
| lorazepam | 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one | 3958 | DIWRORZWFLOCLC-UHFFFAOYSA-N | O=C1NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O |
| Sulfasalazine | 2-hydroxy-5-[4-(2-pyridinylsulfamoyl)phenyl]azobenzoic acid | 5339 | NCEXYHBECQHGNR-UHFFFAOYSA-N | O=C(O)C1=CC(N=NC2=CC=C(S(=O)(=O)NC3=CC=CC=N3)C=C2)=CC=C1O |
| Prontosil | 4-(2,4-diaminophenyl)azobenzenesulfonamide | 66895 | ABBQGOCHXSPKHJ-UHFFFAOYSA-N | NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1 |
| Neoprontosil | 6-acetamido-4-hydroxy-3-(4-sulfamoylphenyl)azonaphthalene-2,7-disulfonic acid | 8625 | RALNLQYPLYWQRT-UHFFFAOYSA-N | CC(=O)NC1=CC2=C(O)C(N=NC3=CC=C(S(N)(=O)=O)C=C3)=C(S(=O)(=O)O)C=C2C=C1S(=O)(=O)O |
| Mycophenolate mofetil | (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester | 5281078 | RTGDFNSFWBGLEC-SYZQJQIISA-N | COC1=C(C)C2=C(C(=O)OC2)C(O)=C1CC=C(C)CCC(=O)OCCN1CCOCC1 |
| Misoprostol | 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid methyl ester | 5282381 | OJLOPKGSLYJEMD-URPKTTJQSA-N | CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC |
| Olsalazine | 5-(3-carboxy-4-hydroxyphenyl)azo-2-hydroxybenzoic acid | 22419 | QQBDLJCYGRGAKP-UHFFFAOYSA-N | O=C(O)C1=CC(N=NC2=CC=C(O)C(C(=O)O)=C2)=CC=C1O |
| Balsalazide | 5-[4-[(2-carboxyethylamino)-oxomethyl]phenyl]azo-2-hydroxybenzoic acid | 54585 | IPOKCKJONYRRHP-UHFFFAOYSA-N | O=C(O)CCNC(=O)C1=CC=C(N=NC2=CC=C(O)C(C(=O)O)=C2)C=C1 |
| Ipsalazide | 5-[4-[(carboxymethylamino)-oxomethyl]phenyl]azo-2-hydroxybenzoic acid | 72003 | CQSRTOJJBONKMC-UHFFFAOYSA-N | O=C(O)CNC(=O)C1=CC=C(N=NC2=CC=C(O)C(C(=O)O)=C2)C=C1 |
| Losartan N2-glucuronide | (2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)-1-imidazolyl]methyl]phenyl]phenyl]-2-tetrazolyl]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 49849772 | NGFMQMUIOUSHGR-RTCYWULBSA-N | CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C2=CC=CC=C2C2=NN(C3OC(C(=O)O)C(O)C(O)C3O)N=N2)C=C1 |
| Loperamide oxide | 4-[4-(4-chlorophenyl)-4-hydroxy-1-oxido-1-piperidin-1-iumyl]-N,N-dimethyl-2,2-diphenylbutanamide | 71421 | KXVSBTJVTUVNPM-UHFFFAOYSA-N | CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(C2=CC=C(Cl)C=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1 |
| Nilutamide | 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione | 4493 | XWXYUMMDTVBTOU-UHFFFAOYSA-N | CC1(C)NC(=O)N(C2=CC=C([N+](=O)[O-])C(C(F)(F)F)=C2)C1=O |
| Ketoprofen glucuronide | (2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)-1-oxopropoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 131281 | PBTXSZZKPHBHMA-LYFYOZKASA-N | CC(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C1=CC=CC(C(=O)C2=CC=CC=C2)=C1 |
| Pinoresinol | 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol | 73399 | HGXBRUKMWQGOIE-AFHBHXEDSA-N | COC1=CC(C2OCC3C(C4=CC=C(O)C(OC)=C4)OCC23)=CC=C1O |
| Irbesartan glucuronide | 6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-2-tetrazolyl]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 75304437 | FVBDVTHTYLLSQE-UHFFFAOYSA-N | CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN(C3OC(C(=O)O)C(O)C(O)C3O)N=N2)C=C1 |
| Indomethacin acyl-B-D-glucuronide | (2S,3S,4S,5R,6S)-6-[2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-1-oxoethoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 70691027 | QCBWEVBGELGABM-CZLVRFMKSA-N | COC1=CC=C2C(=C1)C(CC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1 |
| Hydrocortisone acetate | acetic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester | 5744 | ALEXXDVDDISNDU-JZYPGELDSA-N | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C |
| Flucytosine | 6-amino-5-fluoro-1H-pyrimidin-2-one | 3366 | XRECTZIEBJDKEO-UHFFFAOYSA-N | NC1=C(F)C=NC(=O)[NH]1 |
| Doxifluridine | 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-oxolanyl]-5-fluoropyrimidine-2,4-dione | 18343 | ZWAOHEXOSAUJHY-ZIYNGMLESA-N | CC1OC(N2C=C(F)C(=O)[NH]C2=O)C(O)C1O |
| Glycyrrhizic acid | (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 14982 | LPLVUJXQOOQHMX-QWBHMCJMSA-N | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
| Diclofenac acyl glucuronide | (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]-1-oxoethoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 16084218 | JXIKYYSIYCILNG-HBWRTXEVSA-N | O=C(CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl)OC1OC(C(=O)O)C(O)C(O)C1O |
| Methamphetamine | (2S)-N-methyl-1-phenyl-2-propanamine | 10836 | MYWUZJCMWCOHBA-VIFPVBQESA-N | CNC(C)CC1=CC=CC=C1 |
| Oxazepam | 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | 4616 | ADIMAYPTOBDMTL-UHFFFAOYSA-N | O=C1NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=NC1O |
| Norethindrone acetate | acetic acid [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester | 5832 | IMONTRJLAWHYGT-ZCPXKWAGSA-N | C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C |
| Nicardipine | 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-[methyl-(phenylmethyl)amino]ethyl] ester | 4474 | ZBBHBTPTTSWHBA-UHFFFAOYSA-N | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1 |
| Nitisinone | 2-[[2-nitro-4-(trifluoromethyl)phenyl]-oxomethyl]cyclohexane-1,3-dione | 115355 | OUBCNLGXQFSTLU-UHFFFAOYSA-N | O=C1CCCC(=O)C1C(=O)C1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-] |
| Phenylalanine | (2S)-2-amino-3-phenylpropanoic acid | 6140 | COLNVLDHVKWLRT-QMMMGPOBSA-N | NC(CC1=CC=CC=C1)C(=O)O |
| Tyrosine | (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid | 6057 | OUYCCCASQSFEME-QMMMGPOBSA-N | NC(CC1=CC=C(O)C=C1)C(=O)O |
| Candesartan O-glucuronide | (2S,3S,4S,5R)-6-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-benzimidazolyl]-oxomethoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 131769984 | IQMPSFXZXNRDMY-GPKAUORGSA-N | CCOC1=NC2=CC=CC(C(=O)OC3OC(C(=O)O)C(O)C(O)C3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1 |
| Choline | 2-hydroxyethyl(trimethyl)ammonium | 305 | OEYIOHPDSNJKLS-UHFFFAOYSA-N | C[N+](C)(C)CCO |
| 4-Nitrobenzoic acid | 4-nitrobenzoic acid | 6108 | OTLNPYWUJOZPPA-UHFFFAOYSA-N | O=C(O)C1=CC=C([N+](=O)[O-])C=C1 |
| Simvastatin | 2,2-dimethylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester | 54454 | RYMZZMVNJRMUDD-HGQWONQESA-N | CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 |
| 3,4-Dihydroxy-5-methoxybenzoic acid | 3,4-dihydroxy-5-methoxybenzoic acid | 19829 | KWCCUYSXAYTNKA-UHFFFAOYSA-N | COC1=CC(C(=O)O)=CC(O)=C1O |
| Pelargonidin | 2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,7-triol | 440832 | XVFMGWDSJLBXDZ-UHFFFAOYSA-O | OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1 |
| Catechin | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 9064 | PFTAWBLQPZVEMU-DZGCQCFKSA-N | OC1=CC(O)=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=C1 |
| 3-Hydroxycinnamic acid | (E)-3-(3-hydroxyphenyl)-2-propenoic acid | 637541 | KKSDGJDHHZEWEP-SNAWJCMRSA-N | O=C(O)C=CC1=CC=CC(O)=C1 |
| Vanillic acid | 4-hydroxy-3-methoxybenzoic acid | 8468 | WKOLLVMJNQIZCI-UHFFFAOYSA-N | COC1=CC(C(=O)O)=CC=C1O |
| Nitrofurantoin | 1-[(E)-(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione | 6604200 | NXFQHRVNIOXGAQ-YCRREMRBSA-N | O=C1CN(N=CC2=CC=C([N+](=O)[O-])O2)C(=O)N1 |
| Cyanidin | 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,7-triol | 128861 | VEVZSMAEJFVWIL-UHFFFAOYSA-O | OC1=CC(O)=C2C=C(O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1 |
| Prasugrel | acetic acid [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] ester | 6918456 | DTGLZDAWLRGWQN-UHFFFAOYSA-N | CC(=O)OC1=CC2=C(CCN(C(C(=O)C3CC3)C3=CC=CC=C3F)C2)S1 |
| Probenecid | 4-(dipropylsulfamoyl)benzoic acid | 4911 | DBABZHXKTCFAPX-UHFFFAOYSA-N | CCCN(CCC)S(=O)(=O)C1=CC=C(C(=O)O)C=C1 |
| Rifabutin | acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]yl] ester | 135398743 | ZWBTYMGEBZUQTK-PVLSIAFMSA-N | COC1C=COC2(C)OC3=C(C2=O)C2=C4NC5(CCN(CC(C)C)CC5)N=C4C(=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(O)=C2C(O)=C3C |
| Sulfamethoxazole | 4-amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide | 5329 | JLKIGFTWXXRPMT-UHFFFAOYSA-N | CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 |
| Megestrol | (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one | 19090 | VXIMPSPISRVBPZ-NWUMPJBXSA-N | CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C |
| Camylofine dihydrochloride | 2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester;dihydrochloride | 23724817 | ZHRVNCCPAKIGRH-UHFFFAOYSA-N | CCN(CC)CCNC(C(=O)OCCC(C)C)C1=CC=CC=C1.Cl.Cl |
| Methylprednisolone | (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one | 6741 | VHRSUDSXCMQTMA-PJHHCJLFSA-N | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 |
| Pantoprazole | 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole | 4679 | IQPSEEYGBUAQFF-UHFFFAOYSA-N | COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3[NH]2)=C1OC |
| Progesterone | (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | 5994 | RJKFOVLPORLFTN-LEKSSAKUSA-N | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
| Racecadotril | 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester | 107751 | ODUOJXZPIYUATO-UHFFFAOYSA-N | CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1 |
| Fluoxetine | N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine | 3386 | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | CNCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1 |
| Zidovudine | 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione | 35370 | HBOMLICNUCNMMY-XLPZGREQSA-N | CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)[NH]C1=O |
| Allopurinol | 1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one | 135401907 | OFCNXPDARWKPPY-UHFFFAOYSA-N | O=C1[NH]C=NC2=C1C=N[NH]2 |
| Bisacodyl | acetic acid [4-[(4-acetyloxyphenyl)-(2-pyridinyl)methyl]phenyl] ester | 2391 | KHOITXIGCFIULA-UHFFFAOYSA-N | CC(=O)OC1=CC=C(C(C2=CC=C(OC(C)=O)C=C2)C2=CC=CC=N2)C=C1 |
| Dolasetron | 1H-indole-3-carboxylic acid [(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] ester | 3033818 | UKTAZPQNNNJVKR-AKJUYKBHSA-N | O=C(OC1CC2CC3CC(C1)N2CC3=O)C1=C[NH]C2=CC=CC=C12 |
| Epigallocatechin | (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | 72277 | XMOCLSLCDHWDHP-IUODEOHRSA-N | OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C(O)=C3)OC2=C1 |
| Exemestane | (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione | 60198 | BFYIZQONLCFLEV-DAELLWKTSA-N | C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
| Nimodipine | 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-propan-2-yl ester | 4497 | UIAGMCDKSXEBJQ-UHFFFAOYSA-N | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C1 |
| Capsaicin | (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide | 1548943 | YKPUWZUDDOIDPM-SOFGYWHQSA-N | COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O |
| Rebamipide | 2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid | 5042 | ALLWOAVDORUJLA-UHFFFAOYSA-N | O=C(NC(CC1=CC(=O)[NH]C2=CC=CC=C12)C(=O)O)C1=CC=C(Cl)C=C1 |
| Rizatriptan benzoate | benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine | 77997 | JPRXYLQNJJVCMZ-UHFFFAOYSA-N | CN(C)CCC1=C[NH]C2=CC=C(CN3C=NC=N3)C=C12.O=C(O)C1=CC=CC=C1 |
| Nitrendipine | 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-ethyl ester O3-methyl ester | 4507 | PVHUJELLJLJGLN-UHFFFAOYSA-N | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1 |
| Sulpiride | N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide | 5355 | BGRJTUBHPOOWDU-UHFFFAOYSA-N | CCN1CCCC1CNC(=O)C1=CC(S(N)(=O)=O)=CC=C1OC |
| Tenatoprazole | 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine | 636411 | ZBFDAUIVDSSISP-UHFFFAOYSA-N | COC1=CC=C2[NH]C(S(=O)CC3=NC=C(C)C(OC)=C3C)=NC2=N1 |
| Thiothixene | (9Z)-N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-2-thioxanthenesulfonamide | 941651 | GFBKORZTTCHDGY-UWVJOHFNSA-N | CN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(S(=O)(=O)N(C)C)C=C23)CC1 |
| Tranilast | 2-[[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid | 5282230 | NZHGWWWHIYHZNX-CSKARUKUSA-N | COC1=CC=C(C=CC(=O)NC2=CC=CC=C2C(=O)O)C=C1OC |
| Capecitabine | N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-oxolanyl]-5-fluoro-2-oxo-4-pyrimidinyl]carbamic acid pentyl ester | 60953 | GAGWJHPBXLXJQN-UORFTKCHSA-N | CCCCCOC(=O)NC1=NC(=O)N(C2OC(C)C(O)C2O)C=C1F |
| Trimebutine maleate | (Z)-2-butenedioic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester | 5388977 | FSRLGULMGJGKGI-BTJKTKAUSA-N | CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)C.O=C(O)C=CC(=O)O |
| Trimetazidine dihydrochloride | 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine;dihydrochloride | 83201 | VYFLPFGUVGMBEP-UHFFFAOYSA-N | COC1=CC=C(CN2CCNCC2)C(OC)=C1OC.Cl.Cl |
| Valsartan | (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid | 60846 | ACWBQPMHZXGDFX-QFIPXVFZSA-N | CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(C(=O)O)C(C)C |
| Vinpocetine | (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid ethyl ester | 443955 | DDNCQMVWWZOMLN-IRLDBZIGSA-N | CCOC(=O)C1=CC2(CC)CCCN3CCC4=C(C32)N1C1=CC=CC=C41 |
| Diacetamate | acetic acid (4-acetamidophenyl) ester | 17499 | UJAOSPFULOFZRR-UHFFFAOYSA-N | CC(=O)NC1=CC=C(OC(C)=O)C=C1 |
| Ergonovine maleate | (6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-2-butenedioic acid | 6437065 | YREISLCRUMOYAY-IIPCNOPRSA-N | CC(CO)NC(=O)C1C=C2C3=CC=CC4=C3C(=C[NH]4)CC2N(C)C1.O=C(O)C=CC(=O)O |
| Entacapone | (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide | 5281081 | JRURYQJSLYLRLN-BJMVGYQFSA-N | CCN(CC)C(=O)C(C#N)=CC1=CC(O)=C(O)C([N+](=O)[O-])=C1 |
| Mevastatin | (2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester | 64715 | AJLFOPYRIVGYMJ-INTXDZFKSA-N | CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 |
| Lofexidine | 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole | 30668 | KSMAGQUYOIHWFS-UHFFFAOYSA-N | CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1 |
| Melphalan | (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid | 460612 | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | NC(CC1=CC=C(N(CCCl)CCCl)C=C1)C(=O)O |
| Poncirin | (2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one | 442456 | NLAWPKPYBMEWIR-SKYQDXIQSA-N | COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1 |
| Methsuximide | 1,3-dimethyl-3-phenylpyrrolidine-2,5-dione | 6476 | AJXPJJZHWIXJCJ-UHFFFAOYSA-N | CN1C(=O)CC(C)(C2=CC=CC=C2)C1=O |
| Methylphenidate | 2-phenyl-2-(2-piperidinyl)acetic acid methyl ester | 4158 | DUGOZIWVEXMGBE-UHFFFAOYSA-N | COC(=O)C(C1=CC=CC=C1)C1CCCCN1 |
| Methysergide maleate | (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-2-butenedioic acid | 5281073 | LWYXFDXUMVEZKS-ZVFOLQIPSA-N | CCC(CO)NC(=O)C1C=C2C3=CC=CC4=C3C(=CN4C)CC2N(C)C1.O=C(O)C=CC(=O)O |
| Metitepine maleate | (Z)-2-butenedioic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine | 5358812 | IWDBEHWZGDSFHR-BTJKTKAUSA-N | CSC1=CC=C2SC3=CC=CC=C3CC(N3CCN(C)CC3)C2=C1.O=C(O)C=CC(=O)O |
| Nafronyl oxalate | 2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester;oxalic acid | 312915 | SSAJNPNVUYMUCI-UHFFFAOYSA-N | CCN(CC)CCOC(=O)C(CC1=CC=CC2=CC=CC=C12)CC1CCCO1.O=C(O)C(=O)O |
| Naftopidil | 1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol | 4418 | HRRBJVNMSRJFHQ-UHFFFAOYSA-N | COC1=CC=CC=C1N1CCN(CC(O)COC2=CC=CC3=CC=CC=C23)CC1 |
| Naloxone | (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one | 5284596 | UZHSEJADLWPNLE-GRGSLBFTSA-N | C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=O)CCC3(O)C1C5 |
| Tinidazole | 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole | 5479 | HJLSLZFTEKNLFI-UHFFFAOYSA-N | CCS(=O)(=O)CCN1C([N+](=O)[O-])=CN=C1C |
| Neostigmine bromide | [3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium;bromide | 8246 | LULNWZDBKTWDGK-UHFFFAOYSA-M | CN(C)C(=O)OC1=CC=CC([N+](C)(C)C)=C1.[Br-] |
| Nicergoline | 5-bromo-3-pyridinecarboxylic acid [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl ester | 34040 | YSEXMKHXIOCEJA-FVFQAYNVSA-N | COC12CC(COC(=O)C3=CN=CC(Br)=C3)CN(C)C1CC1=CN(C)C3=CC=CC2=C13 |
| Norgestimate | acetic acid [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester | 6540478 | KIQQMECNKUGGKA-NMYWJIRASA-N | C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC |
| Noscapine | (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one | 275196 | AKNNEGZIBPJZJG-MSOLQXFVSA-N | COC1=CC=C2C(=C1OC)C(=O)OC2C1C2=C(OC)C3=C(C=C2CCN1C)OCO3 |
| Olmesartan medoxomil | 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester | 130881 | UQGKUQLKSCSZGY-UHFFFAOYSA-N | CCCC1=NC(C(C)(C)O)=C(C(=O)OCC2=C(C)OC(=O)O2)N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1 |
| Orphenadrine citrate | N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid | 83823 | MMMNTDFSPSQXJP-UHFFFAOYSA-N | CC1=CC=CC=C1C(OCCN(C)C)C1=CC=CC=C1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
| Paclitaxel | benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester | 36314 | RCINICONZNJXQF-MZXODVADSA-N | CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C |
| Papaverine | 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline | 4680 | XQYZDYMELSJDRZ-UHFFFAOYSA-N | COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC |
| Penbutolol sulfate | (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)-2-propanol;sulfuric acid | 38010 | FEDSNBHHWZEYTP-ZFQYHYQMSA-N | CC(C)(C)NCC(O)COC1=CC=CC=C1C1CCCC1.CC(C)(C)NCC(O)COC1=CC=CC=C1C1CCCC1.O=S(=O)(O)O |
| Pericyazine | 10-[3-(4-hydroxy-1-piperidinyl)propyl]-2-phenothiazinecarbonitrile | 4747 | LUALIOATIOESLM-UHFFFAOYSA-N | N#CC1=CC=C2SC3=CC=CC=C3N(CCCN3CCC(O)CC3)C2=C1 |
| Primaquine | N4-(6-methoxy-8-quinolinyl)pentane-1,4-diamine | 4908 | INDBQLZJXZLFIT-UHFFFAOYSA-N | COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 |
| Pidotimod | (4R)-3-[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid | 65944 | UUTKICFRNVKFRG-WDSKDSINSA-N | O=C1CCC(C(=O)N2CSCC2C(=O)O)N1 |
| Pranoprofen | 2-(5H-[1]benzopyrano[2,3-b]pyridin-7-yl)propanoic acid | 4888 | TVQZAMVBTVNYLA-UHFFFAOYSA-N | CC(C(=O)O)C1=CC=C2OC3=NC=CC=C3CC2=C1 |
| Procarbazine | 4-[(methylhydrazo)methyl]-N-propan-2-ylbenzamide | 4915 | CPTBDICYNRMXFX-UHFFFAOYSA-N | CNNCC1=CC=C(C(=O)NC(C)C)C=C1 |
| Diphenylpyraline | 4-(diphenylmethyl)oxy-1-methylpiperidine | 3103 | OWQUZNMMYNAXSL-UHFFFAOYSA-N | CN1CCC(OC(C2=CC=CC=C2)C2=CC=CC=C2)CC1 |
| Ethopropazine | N,N-diethyl-1-(10-phenothiazinyl)-2-propanamine | 3290 | CDOZDBSBBXSXLB-UHFFFAOYSA-N | CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C21 |
| Ethoxzolamide | 6-ethoxy-1,3-benzothiazole-2-sulfonamide | 3295 | OUZWUKMCLIBBOG-UHFFFAOYSA-N | CCOC1=CC=C2N=C(S(N)(=O)=O)SC2=C1 |
| Famprofazone | 1-methyl-5-[[methyl(1-phenylpropan-2-yl)amino]methyl]-2-phenyl-4-propan-2-yl-3-pyrazolone | 3326 | GNUXVOXXWGNPIV-UHFFFAOYSA-N | CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C2=CC=CC=C2)C1=O |
| Fenofibrate | 2-[4-[(4-chlorophenyl)-oxomethyl]phenoxy]-2-methylpropanoic acid propan-2-yl ester | 3339 | YMTINGFKWWXKFG-UHFFFAOYSA-N | CC(C)OC(=O)C(C)(C)OC1=CC=C(C(=O)C2=CC=C(Cl)C=C2)C=C1 |
| Fenspiride | 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one | 3344 | FVNFBBAOMBJTST-UHFFFAOYSA-N | O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1 |
| Gliclazide | 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea | 3475 | BOVGTQGAOIONJV-UHFFFAOYSA-N | CC1=CC=C(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)C=C1 |
| Dasatinib | N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide | 3062316 | ZBNZXTGUTAYRHI-UHFFFAOYSA-N | CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCO)CC2)=N1 |
| Vorinostat | N'-hydroxy-N-phenyloctanediamide | 5311 | WAEXFXRVDQXREF-UHFFFAOYSA-N | O=C(CCCCCCC(=O)NC1=CC=CC=C1)NO |
| Idebenone | 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione | 3686 | JGPMMRGNQUBGND-UHFFFAOYSA-N | COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O |
| Irsogladine maleate | (Z)-2-butenedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine | 5282435 | PJLVTVAIERNDEQ-BTJKTKAUSA-N | NC1=NC(N)=NC(C2=CC(Cl)=CC=C2Cl)=N1.O=C(O)C=CC(=O)O |
| Chlormezanone | 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one | 2717 | WEQAYVWKMWHEJO-UHFFFAOYSA-N | CN1C(=O)CCS(=O)(=O)C1C1=CC=C(Cl)C=C1 |
| Clemastine fumarate | (E)-2-butenedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine | 5281069 | PMGQWSIVQFOFOQ-YKVZVUFRSA-N | CN1CCCC1CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1.O=C(O)C=CC(=O)O |
| Clemizole | 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)benzimidazole | 2782 | CJXAEXPPLWQRFR-UHFFFAOYSA-N | ClC1=CC=C(CN2C(CN3CCCC3)=NC3=CC=CC=C32)C=C1 |
| Cyproterone acetate | acetic acid [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] ester | 9880 | UWFYSQMTEOIJJG-FDTZYFLXSA-N | CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C |
| Danazol | (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol | 28417 | POZRVZJJTULAOH-LHZXLZLDSA-N | C#CC1(O)CCC2C3CCC4=CC5=C(C=NO5)CC4(C)C3CCC21C |
| Deflazacort | acetic acid [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-6,14,17-trien-8-yl]-2-oxoethyl] ester | 189821 | FBHSPRKOSMHSIF-GRMWVWQJSA-N | CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C |
| Diflorasone diacetate | acetic acid [2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester | 71414 | BOBLHFUVNSFZPJ-JOYXJVLSSA-N | CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C |
| Bezafibrate | 2-[4-[2-[[(4-chlorophenyl)-oxomethyl]amino]ethyl]phenoxy]-2-methylpropanoic acid | 39042 | IIBYAHWJQTYFKB-UHFFFAOYSA-N | CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(=O)O |
| Phenazopyridine | 3-phenyldiazenylpyridine-2,6-diamine | 4756 | QPFYXYFORQJZEC-UHFFFAOYSA-N | NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1 |
| Triclosan glucuronide | (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 71752714 | DNYVWBJVOYZRCX-RNGZQALNSA-N | O=C(O)C1OC(OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)C(O)C(O)C1O |
| Triclosan sulfate | sulfuric acid [5-chloro-2-(2,4-dichlorophenoxy)phenyl] ester | 67606152 | ZPFYUMPBKRRSTR-UHFFFAOYSA-N | O=S(=O)(O)OC1=CC(Cl)=CC=C1OC1=CC=C(Cl)C=C1Cl |
| p-cresol glucuronide | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)-2-oxanecarboxylic acid | 154035 | JPAUCQAJHLSMQW-XPORZQOISA-N | CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1 |
| theaflavin-3, 3'-digallate | 3,4,5-trihydroxybenzoic acid [(2R,3R)-2-[1-[(2S,3S)-5,7-dihydroxy-3-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-8-benzo[7]annulenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester | 136277567 | ZEASWHWETFMWCV-VRCJZDCUSA-N | O=C(OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
| theaflavin-3-gallate | 3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-8-benzo[7]annulenyl]-3,4-dihydro-2H-1-benzopyran-3-yl] ester | 169167 | KMJPKUVSXFVQGZ-WQLSNUALSA-N | O=C(OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C2=C1)C1=CC(O)=C(O)C(O)=C1 |
| gallic acid | 3,4,5-trihydroxybenzoic acid | 370 | LNTHITQWFMADLM-UHFFFAOYSA-N | O=C(O)C1=CC(O)=C(O)C(O)=C1 |
| Malvidin-3-glucoside | (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 443652 | PXUQTDZNOHRWLI-OXUVVOBNSA-O | COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O |
| Genistein | 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one | 5280961 | TZBJGXHYKVUXJN-UHFFFAOYSA-N | O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12 |
| Ganoderic acid A | (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid | 471002 | DYOKDAQBNHPJFD-JNTBEZBXSA-N | CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O |
| Ganoderic Acid C2 | (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid | 57396771 | RERVSJVGWKIGTJ-RQLZKMEDSA-N | CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O |
| 1-(3', 4'-dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol | 2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol | 21722175 | OFUFTNROAPAIQL-UHFFFAOYSA-N | OC1=CC(O)=C(CC(O)CC2=CC=C(O)C(O)=C2)C(O)=C1 |
| Carbetapentane citrate | 2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester | 90010 | AKJDEXBCRLOVTH-UHFFFAOYSA-N | CCN(CC)CCOCCOC(=O)C1(C2=CC=CC=C2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
| Deoxynivalenol 3-glucoside | (1S,2R,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol | 71312509 | ZAXZBJSXSOISTF-RZHXSNCESA-N | CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O)C31CO1 |
| Deoxynivalenol | (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one | 40024 | LINOMUASTDIRTM-QGRHZQQGSA-N | CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O |
| flurbiprofen | 2-(3-fluoro-4-phenylphenyl)propanoic acid | 3394 | SYTBZMRGLBWNTM-UHFFFAOYSA-N | CC(C(=O)O)C1=CC=C(C2=CC=CC=C2)C(F)=C1 |
| Flurbiprofen amide | 2-(3-fluoro-4-phenylphenyl)propanamide | 9837706 | MRGROCIVLXFMNN-UHFFFAOYSA-N | CC(C(N)=O)C1=CC=C(C2=CC=CC=C2)C(F)=C1 |
| warfarin | 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one | 54678486 | PJVWKTKQMONHTI-UHFFFAOYSA-N | CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O |
| Dihydroxanthohumol | 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone | 10450920 | SVTCZHIDEDUTBH-UHFFFAOYSA-N | COC1=CC(O)=C(CC=C(C)C)C(O)=C1C(=O)CCC1=CC=C(O)C=C1 |
| 4-Hydroxywarfarin | 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]-1-benzopyran-2-one | 54682146 | RRZWAMPDGRWRPF-UHFFFAOYSA-N | CC(=O)CC(C1=CC=C(O)C=C1)C1=C(O)C2=CC=CC=C2OC1=O |
| Benzo[a]pyrene | benzo[a]pyrene | 2336 | FMMWHPNWAFZXNH-UHFFFAOYSA-N | C1=CC=C2C(=C1)C=C1C=CC3=CC=CC4=CC=C2C1=C34 |
| 2,4,5-Trichlorobiphenyl | 1,2,4-trichloro-5-phenylbenzene | 27514 | VGVIKVCCUATMNG-UHFFFAOYSA-N | ClC1=CC(Cl)=C(C2=CC=CC=C2)C=C1Cl |
| Bismuth | bismuth | 5359367 | JCXGWMGPZLAOME-UHFFFAOYSA-N | [Bi] |
| Dichlorodiphenyltrichloroethane | 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene | 3036 | YVGGHNCTFXOJCH-UHFFFAOYSA-N | ClC1=CC=C(C(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl)C=C1 |
| mercuric | dichloromercury | 24085 | LWJROJCJINYWOX-UHFFFAOYSA-L | Cl[Hg]Cl |
| arsenic acid | arsoric acid | 234 | DJHGAFSJWGLOIV-UHFFFAOYSA-N | O=[As](O)(O)O |
| carnitine | 3-hydroxy-4-(trimethylammonio)butanoate | 288 | PHIQHXFUZVPYII-UHFFFAOYSA-N | C[N+](C)(C)CC(O)CC(=O)[O-] |
| Desmethylxanthohumol | (E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-propen-1-one | 6443339 | FUSADYLVRMROPL-UXBLZVDNSA-N | CC(C)=CCC1=C(O)C=C(O)C(C(=O)C=CC2=CC=C(O)C=C2)=C1O |
| Linoleic Acid | (9Z,12Z)-octadeca-9,12-dienoic acid | 5280450 | OYHQOLUKZRVURQ-HZJYTTRNSA-N | CCCCCC=CCC=CCCCCCCCC(=O)O |
| Amaranth | trisodium;3-hydroxy-4-[(4-sulfonato-1-naphthalenyl)azo]naphthalene-2,7-disulfonate | 13506 | WLDHEUZGFKACJH-UHFFFAOYSA-K | O=S(=O)([O-])C1=CC=C2C(N=NC3=CC=C(S(=O)(=O)[O-])C4=CC=CC=C34)=C(O)C(S(=O)(=O)[O-])=CC2=C1.[Na+].[Na+].[Na+] |
| Potassium oxonate | potassium;4,6-dioxo-1H-1,3,5-triazine-2-carboxylate | 2723920 | IAPCTXZQXAVYNG-UHFFFAOYSA-M | O=C([O-])C1=NC(=O)[NH]C(=O)[NH]1.[K+] |
| Deleobuvir | (E)-3-[2-[1-[[[2-(5-bromo-2-pyrimidinyl)-3-cyclopentyl-1-methyl-6-indolyl]-oxomethyl]amino]cyclobutyl]-3-methyl-5-benzimidazolyl]-2-propenoic acid | 56948249 | BMAIGAHXAJEULY-UKTHLTGXSA-N | CN1C(C2(NC(=O)C3=CC=C4C(C5CCCC5)=C(C5=NC=C(Br)C=N5)N(C)C4=C3)CCC2)=NC2=CC=C(C=CC(=O)O)C=C21 |
| doxorubicin | (7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | 31703 | AOJJSUZBOXZQNB-TZSSRYMLSA-N | COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2=O |
| 7-deoxydoxorubicinone | (9R)-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | 83958 | QHGFPRZWWKUHKF-OAQYLSRUSA-N | COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3)C(O)=C1C2=O |
| Oxyresveratrol | 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol | 5281717 | PDHAOJSHSJQANO-OWOJBTEDSA-N | OC1=CC(O)=CC(C=CC2=CC=C(O)C=C2O)=C1 |
| aesculin | 7-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one | 5281417 | XHCADAYNFIFUHF-TVKJYDDYSA-N | O=C1C=CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1 |
| arbutin | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol | 440936 | BJRNKVDFDLYUGJ-RMPHRYRLSA-N | OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O |
| 8-((beta-D-Glucopyranosyl)oxy)quinoline | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(8-quinolinyloxy)oxane-3,4,5-triol | 152983 | BWMXDESAZVPVGR-GSZWNOCJSA-N | OCC1OC(OC2=CC=CC3=CC=CN=C23)C(O)C(O)C1O |
| Puerarin | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one | 5281807 | HKEAFJYKMMKDOR-VPRICQMDSA-N | O=C1C(C2=CC=C(O)C=C2)=COC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=CC=C12 |
| Aflatoxin B1 | (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione | 186907 | OQIQSTLJSLGHID-WNWIJWBNSA-N | COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C=COC1O2 |
| Butyl paraben | 4-hydroxybenzoic acid butyl ester | 7184 | QFOHBWFCKVYLES-UHFFFAOYSA-N | CCCCOC(=O)C1=CC=C(O)C=C1 |
| Spironolactone | ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]yl] ester | 5833 | LXMSZDCAJNLERA-ZHYRCANASA-N | CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12 |
| Oxalate | oxalate | 71081 | MUBZPKHOEPUJKR-UHFFFAOYSA-L | O=C([O-])C(=O)[O-] |
| 5-O-caffeoylquinic acid | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid | 5280633 | CWVRJTMFETXNAD-NXLLHMKUSA-N | O=C(C=CC1=CC=C(O)C(O)=C1)OC1CC(O)(C(=O)O)CC(O)C1O |
| caffeoyl-o-quinone | 3-(3,4-dioxo-1-cyclohexa-1,5-dienyl)propanoic acid | 13760329 | AEFCXEUJWYQCLS-UHFFFAOYSA-N | O=C(O)CCC1=CC(=O)C(=O)C=C1 |
| Formononetin | 7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one | 5280378 | HKQYGTCOTHHOMP-UHFFFAOYSA-N | COC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1 |
| Coumaroyl quinic acid | 1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid | 6124211 | XWRHBGVVCOSNKO-ZZXKWVIFSA-N | O=C(C=CC1=CC=C(O)C=C1)OC1C(O)CC(O)(C(=O)O)CC1O |
| p-coumaric acid | (E)-3-(4-hydroxyphenyl)-2-propenoic acid | 637542 | NGSWKAQJJWESNS-ZZXKWVIFSA-N | O=C(O)C=CC1=CC=C(O)C=C1 |
| Dihydrocaffeic acid | 3-(3,4-dihydroxyphenyl)propanoic acid | 348154 | DZAUWHJDUNRCTF-UHFFFAOYSA-N | O=C(O)CCC1=CC=C(O)C(O)=C1 |
| 3-(3'-Hydroxyphenyl)propanoic acid | 3-(3-hydroxyphenyl)propanoic acid | 91 | QVWAEZJXDYOKEH-UHFFFAOYSA-N | O=C(O)CCC1=CC=CC(O)=C1 |
| Sudan I | 1-phenyldiazenyl-2-naphthalenol | 13297 | MRQIXHXHHPWVIL-UHFFFAOYSA-N | OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1 |
| Eltrombopag | 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]azo]-2-hydroxyphenyl]benzoic acid | 135449332 | SVOQIEJWJCQGDQ-UHFFFAOYSA-N | CC1=CC=C(N2[NH]C(C)=C(N=NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C2=O)C=C1C |
| Ginsenoside Rf | (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 441922 | UZIOUZHBUYLDHW-XUBRWZAZSA-N | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C |
| Sudan II | 1-(2,4-dimethylphenyl)azo-2-naphthalenol | 18386 | JBTHDAVBDKKSRW-UHFFFAOYSA-N | CC1=CC=C(N=NC2=C(O)C=CC3=CC=CC=C23)C(C)=C1 |
| Sudan III | 1-(4-phenyldiazenylphenyl)azo-2-naphthalenol | 62331 | FHNINJWBTRXEBC-UHFFFAOYSA-N | OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(N=NC2=CC=CC=C2)C=C1 |
| Carisoprodol | N-propan-2-ylcarbamic acid [2-(carbamoyloxymethyl)-2-methylpentyl] ester | 2576 | OFZCIYFFPZCNJE-UHFFFAOYSA-N | CCCC(C)(COC(N)=O)COC(=O)NC(C)C |
| Ginsenoside Rg1 | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 441923 | YURJSTAIMNSZAE-HHNZYBFYSA-N | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C |
| Sudan IV | 1-[2-methyl-4-(2-methylphenyl)azophenyl]azo-2-naphthalenol | 62330 | RCTGMCJBQGBLKT-UHFFFAOYSA-N | CC1=CC=CC=C1N=NC1=CC=C(N=NC2=C(O)C=CC3=CC=CC=C23)C(C)=C1 |
| Ginsenoside Rc | (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 12855889 | JDCPEKQWFDWQLI-LUQKBWBOSA-N | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Para Red | 1-(4-nitrophenyl)azo-2-naphthalenol | 22917 | WOTPFVNWMLFMFW-UHFFFAOYSA-N | O=[N+]([O-])C1=CC=C(N=NC2=C(O)C=CC3=CC=CC=C23)C=C1 |
| Ginsenoside Rb2 | (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 6917976 | NODILNFGTFIURN-GZPRDHCNSA-N | CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Ginsenoside Rg3 | (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 9918693 | RWXIFXNRCLMQCD-JBVRGBGGSA-N | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Allura Red AC | disodium;6-hydroxy-5-(2-methoxy-5-methyl-4-sulfonatophenyl)azo-2-naphthalenesulfonate | 33258 | CEZCCHQBSQPRMU-UHFFFAOYSA-L | COC1=CC(S(=O)(=O)[O-])=C(C)C=C1N=NC1=C(O)C=CC2=CC(S(=O)(=O)[O-])=CC=C12.[Na+].[Na+] |
| Sunset Yellow | disodium;6-hydroxy-5-(4-sulfonatophenyl)azo-2-naphthalenesulfonate | 17730 | OIQPTROHQCGFEF-UHFFFAOYSA-L | O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=CC3=CC(S(=O)(=O)[O-])=CC=C23)C=C1.[Na+].[Na+] |
| Acecainide | 4-acetamido-N-[2-(diethylamino)ethyl]benzamide | 4342 | KEECCEWTUVWFCV-UHFFFAOYSA-N | CCN(CC)CCNC(=O)C1=CC=C(NC(C)=O)C=C1 |
| Ginsenoside Rb1 | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 9898279 | GZYPWOGIYAIIPV-JBDTYSNRSA-N | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Diltiazem | acetic acid [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester | 39186 | HSUGRBWQSSZJOP-RTWAWAEBSA-N | COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)C)C(=O)C2OC(C)=O)C=C1 |
| 7-(4-Hydroxy-3-nitrobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione | 355503 | LLWMYLUVPAFKNJ-UHFFFAOYSA-N | CN1C(=O)C2=C(N=CN2CC2=CC=C(O)C([N+](=O)[O-])=C2)N(C)C1=O |
| Nabumetone | 4-(6-methoxy-2-naphthalenyl)-2-butanone | 4409 | BLXXJMDCKKHMKV-UHFFFAOYSA-N | COC1=CC=C2C=C(CCC(C)=O)C=CC2=C1 |
| Secoisolariciresinol | (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol | 65373 | PUETUDUXMCLALY-HOTGVXAUSA-N | COC1=CC(CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O |
| Xanthohumol | (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one | 639665 | ORXQGKIUCDPEAJ-YRNVUSSQSA-N | COC1=CC(O)=C(CC=C(C)C)C(O)=C1C(=O)C=CC1=CC=C(O)C=C1 |
| Alprenolol | 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)-2-propanol | 2119 | PAZJSJFMUHDSTF-UHFFFAOYSA-N | C=CCC1=CC=CC=C1OCC(O)CNC(C)C |
| Thunalbene | 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol | 25756094 | VANIIUGEHGLNHB-AATRIKPKSA-N | COC1=CC(O)=CC(C=CC2=CC=CC(O)=C2)=C1 |
| O-Desmethyldiltiazem | acetic acid [5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester | 13100707 | ALISTFINEQANJP-UHFFFAOYSA-N | CC(=O)OC1C(=O)N(CCN(C)C)C2=CC=CC=C2SC1C1=CC=C(O)C=C1 |
| Demethoxycurcumin | (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione | 5469424 | HJTVQHVGMGKONQ-LUZURFALSA-N | COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O |
| Gemcitabine | 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone | 60750 | SDUQYLNIPVEERB-QPPQHZFASA-N | NC1=NC(=O)N(C2OC(CO)C(O)C2(F)F)C=C1 |
| Bis-demethoxycurcumin | (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione | 5315472 | PREBVFJICNPEKM-YDWXAUTNSA-N | O=C(C=CC1=CC=C(O)C=C1)CC(=O)C=CC1=CC=C(O)C=C1 |
| Dantrolene | 1-[(E)-[5-(4-nitrophenyl)-2-furanyl]methylideneamino]imidazolidine-2,4-dione | 6914273 | OZOMQRBLCMDCEG-VIZOYTHASA-N | O=C1CN(N=CC2=CC=C(C3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N1 |
| Isoflavone | 3-phenyl-1-benzopyran-4-one | 72304 | GOMNOOKGLZYEJT-UHFFFAOYSA-N | O=C1C(C2=CC=CC=C2)=COC2=CC=CC=C12 |
| Oxypyrrolnitrin | 4-chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol | 53439920 | HCTYUKFXOOTSDB-UHFFFAOYSA-N | O=[N+]([O-])C1=C(Cl)C=CC(O)=C1C1=C[NH]C=C1Cl |
| tartrazine | trisodium;5-oxo-1-(4-sulfonatophenyl)-4-(4-sulfonatophenyl)azo-4H-pyrazole-3-carboxylate | 164825 | UJMBCXLDXJUMFB-UHFFFAOYSA-K | O=C([O-])C1=NN(C2=CC=C(S(=O)(=O)[O-])C=C2)C(=O)C1N=NC1=CC=C(S(=O)(=O)[O-])C=C1.[Na+].[Na+].[Na+] |
| Methyl Red | 2-[4-(dimethylamino)phenyl]azobenzoic acid | 10303 | CEQFOVLGLXCDCX-UHFFFAOYSA-N | CN(C)C1=CC=C(N=NC2=CC=CC=C2C(=O)O)C=C1 |
| Methyl Orange | sodium;4-[4-(dimethylamino)phenyl]azobenzenesulfonate | 23673835 | STZCRXQWRGQSJD-UHFFFAOYSA-M | CN(C)C1=CC=C(N=NC2=CC=C(S(=O)(=O)[O-])C=C2)C=C1.[Na+] |
| Ponceau BS | disodium;2-[(2-hydroxy-1-naphthalenyl)azo]-5-(4-sulfonatophenyl)azobenzenesulfonate | 20170 | VVAVKBBTPWYADW-UHFFFAOYSA-L | O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=CC4=CC=CC=C34)C(S(=O)(=O)[O-])=C2)C=C1.[Na+].[Na+] |
| Ponceau S | tetrasodium;3-hydroxy-4-[2-sulfonato-4-(4-sulfonatophenyl)azophenyl]azonaphthalene-2,7-disulfonate | 2723873 | KQHKSGRIBYJYFX-UHFFFAOYSA-J | O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C(S(=O)(=O)[O-])=CC4=CC(S(=O)(=O)[O-])=CC=C34)C(S(=O)(=O)[O-])=C2)C=C1.[Na+].[Na+].[Na+].[Na+] |
| Trypan Blue | tetrasodium;5-amino-3-[4-[4-[(8-amino-1-hydroxy-3,6-disulfonato-2-naphthalenyl)azo]-3-methylphenyl]-2-methylphenyl]azo-4-hydroxynaphthalene-2,7-disulfonate | 6296 | GLNADSQYFUSGOU-UHFFFAOYSA-J | CC1=CC(C2=CC=C(N=NC3=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])C=C(N)C4=C3O)C(C)=C2)=CC=C1N=NC1=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C=C(N)C2=C1O.[Na+].[Na+].[Na+].[Na+] |
| 8-Prenylnaringenin | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-1-benzopyran-4-one | 480764 | LPEPZZAVFJPLNZ-SFHVURJKSA-N | CC(C)=CCC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)CC2=O |
| Direct Blue 15 | tetrasodium;5-amino-3-[4-[4-[(8-amino-1-hydroxy-3,6-disulfonato-2-naphthalenyl)azo]-3-methoxyphenyl]-2-methoxyphenyl]azo-4-hydroxynaphthalene-2,7-disulfonate | 17059 | OLSOUGWNONTDCK-UHFFFAOYSA-J | COC1=CC(C2=CC=C(N=NC3=C(S(=O)(=O)[O-])C=C4C=C(S(=O)(=O)[O-])C=C(N)C4=C3O)C(OC)=C2)=CC=C1N=NC1=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C=C(N)C2=C1O.[Na+].[Na+].[Na+].[Na+] |
| Eriochrome Black T | sodium;3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]-7-nitro-1-naphthalenesulfonate | 135465089 | AMMWFYKTZVIRFN-UHFFFAOYSA-M | O=[N+]([O-])C1=CC=C2C(N=NC3=CC=C4C=CC=CC4=C3O)=C(O)C=C(S(=O)(=O)[O-])C2=C1.[Na+] |
| Congo Red | disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthalenyl)azo]phenyl]phenyl]azo-1-naphthalenesulfonate | 11313 | IQFVPQOLBLOTPF-UHFFFAOYSA-L | NC1=C(N=NC2=CC=C(C3=CC=C(N=NC4=CC(S(=O)(=O)[O-])=C5C=CC=CC5=C4N)C=C3)C=C2)C=C(S(=O)(=O)[O-])C2=CC=CC=C12.[Na+].[Na+] |
| Cibacron Brilliant Red | 5-benzamido-3-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo-4-hydroxynaphthalene-2,7-disulfonic acid | 72236 | ZWONWYNZSWOYQC-UHFFFAOYSA-N | O=C(NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC(NC4=NC(Cl)=NC(NC5=CC=C(S(=O)(=O)O)C=C5)=N4)=CC=C3S(=O)(=O)O)C(O)=C12)C1=CC=CC=C1 |
| Artemisinin | (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one | 68827 | BLUAFEHZUWYNDE-NNWCWBAJSA-N | CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 |
| 5,7-Dimethoxyflavone | 5,7-dimethoxy-2-phenyl-1-benzopyran-4-one | 88881 | JRFZSUMZAUHNSL-UHFFFAOYSA-N | COC1=CC(OC)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
| Ellagic acid | 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione | 5281855 | AFSDNFLWKVMVRB-UHFFFAOYSA-N | O=C1OC2=C(O)C(O)=CC3=C2C2=C(OC3=O)C(O)=C(O)C=C12 |
| Ramipril | (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid | 5362129 | HDACQVRGBOVJII-JBDAPHQKSA-N | CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21 |
| Enalapril | (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid | 5388962 | GBXSMTUPTTWBMN-XIRDDKMYSA-N | CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1CCCC1C(=O)O |
| SuIindac | 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid | 1548887 | MLKXDPUZXIRXEP-MFOYZWKCSA-N | CC1=C(CC(=O)O)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)=O)C=C1 |
| Baicalein | 5,6,7-trihydroxy-2-phenyl-1-benzopyran-4-one | 5281605 | FXNFHKRTJBSTCS-UHFFFAOYSA-N | O=C1C=C(C2=CC=CC=C2)OC2=CC(O)=C(O)C(O)=C12 |
| Glycitin | 3-(4-hydroxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one | 187808 | OZBAVEKZGSOMOJ-MIUGBVLSSA-N | COC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)OC=C(C1=CC=C(O)C=C1)C2=O |
| Morphine-6-glucuronide | (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid | 5360621 | GNJCUHZOSOYIEC-GAROZEBRSA-N | CN1CCC23C4=C5C=CC(O)=C4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 |
| Pedunculagin | (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone | 442688 | IYMHVUYNBVWXKH-ZITZVVOASA-N | O=C1OCC2OC(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
| Benzbromarone | (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-3-benzofuranyl)methanone | 2333 | WHQCHUCQKNIQEC-UHFFFAOYSA-N | CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=CC=CC=C2O1 |
| 2-Chloro-5-nitro-N-phenylbenzamide | 2-chloro-5-nitro-N-phenylbenzamide | 644213 | DNTSIBUQMRRYIU-UHFFFAOYSA-N | O=C(NC1=CC=CC=C1)C1=CC([N+](=O)[O-])=CC=C1Cl |
| Coriariin B | 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy-oxomethyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid | 16130319 | JYGFZLCXGAQJNW-UHFFFAOYSA-N | O=C(OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(OC2=C(C(=O)O)C=C(O)C(O)=C2O)=C1 |
| Castalagin | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone | 168165 | UDYKDZHZAKSYCO-UHFFFAOYSA-N | O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC(C2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O)C1OC(=O)C2=C4C(O)=C(O)C(O)=C2C1O |
| Stachyurin | 3,4,5-trihydroxybenzoic acid [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester | 157395 | MMQXBTULXAEKQE-UHFFFAOYSA-N | O=C(OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O)C1=CC(O)=C(O)C(O)=C1 |
| Stenophyllanin A | 3,4,5-trihydroxybenzoic acid [(10R,11R)-10-[(15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester | 101651021 | MRRHAYNXHYEUOD-KJJOKTLFSA-N | O=C(OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)C(O)C2)C1=CC(O)=C(O)C(O)=C1 |
| Salicarinin A | 3,4,5-trihydroxy-2-[[(1R,2R,20R,42S,46S)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-41,43-dioxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoic acid [(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-17-oxo-16-oxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester | 132526732 | ZKFUIZTZBPNHJJ-FZEBOQCJSA-N | O=C(OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1CCC2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC1C3O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)CCC1CC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC(C1CC2=O)C1OC(=O)C2=C4C(O)=C(O)C(O)=C2C1O |
| Agrimoniin | 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy-oxomethyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] ester | 16129621 | BZAFROBDXRJYTQ-JVEQELPQSA-N | O=C(OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C(O)C=C2C(=O)OC2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC3C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC23)=C1 |
| Oenothein B | 3,4,5-trihydroxybenzoic acid [4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] ester | 16129800 | YSLFLCIPPPJEHH-UHFFFAOYSA-N | O=C(OC1C2OC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC4=C(C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OCC3OC(O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5OC5=CC6=C(C(O)=C5O)C5=C(C=C(O)C(O)=C5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C3OC4=O)C1=CC(O)=C(O)C(O)=C1 |
| Potentillin | 3,4,5-trihydroxybenzoic acid [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] ester | 5315734 | SWRFKGRMQVLMKA-MCUYVTBYSA-N | O=C(OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12)C1=CC(O)=C(O)C(O)=C1 |
| Stenophyllinin A | 3,4,5-trihydroxybenzoic acid [10-[(9R)-9-(3,4-dihydroxyphenyl)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester | 100945368 | FWLIWQBWHQWYFE-NYKAFEJXSA-N | O=C(OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(=O)C34OC5=CC(O)=C6CC(O)C(C7=CC=C(O)C(O)=C7)OC6=C5C3C1OC(=O)C24)C1=CC(O)=C(O)C(O)=C1 |