mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C=C3C(=O)N=C(S3)N</smiles> is 4-acetamidobenzenesulfonic acid [3-[(2-amino-4-oxo-5-thiazolylidene)methyl]phenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1C(N)C</smiles> is SU-1. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> is LSM-39706. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has the role of metabolite. It has the role of bone density conservation agent. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as diol . It is also related to or classified as hydroxycalciol . It is also related to or classified as D3 vitamins.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O</smiles> is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.
The molecule <smiles>C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C</smiles> is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether.
The molecule <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]C1</smiles> is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N</smiles> is A member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as organofluorine compound .  It is also related to or classified as acetylenic compound . It is also related to or classified as methoxybenzenes, monochlorobenzenes.
The molecule <smiles>S(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(O)=C3</smiles> is 5'-O-Desmethyl omeprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has the role of epitope. It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCNC(C)CC1=CC(=CC=C1)C(F)(F)F</smiles> is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
The molecule <smiles>CC1=C(C=C(C=C1)C2=NN=C(O2)C)C3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C#N</smiles> is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.
The molecule <smiles>CCC(=[NH2+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the imino group of 2-iminobutanoic acid. It is also related to or classified as a 2-iminiocarboxylate . It is also related to or classified as zwitterion .
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39709. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C(CCCNC(=N)N)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is valeric acid. It is a conjugate acid of 5-guanidino-2-oxopentanoate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C/1(\C(N(N=C1C2=CC=CC=C2)C3=CC=CC(=C3)C(O)=O)=O)=C\C4=CC=C(C=C4)C5=CC=CC=C5</smiles> is 3-[(4Z)-5-Oxo-3-phenyl-4-[(4-phenylphenyl)methylidene]pyrazol-1-yl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CCC(=O)O</smiles> is a sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
The molecule <smiles>O(C=1C=C(NC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)O)C</smiles> is Avenanthramide A2. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(NC(CCC(C(=O)O)N)=O)(C[Se]C)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is glutamic acid. Its functional parent is Se-methylselenocysteine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H](OC1=CC(=CC(F)=C1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)C1=CC=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-acetamido-3-fluoro-5-[(1S)-1-phenylethoxy]benzoic acid with the amino group of trans-4-aminocyclohexanol. It is a potent pan-BD2 bromodomain inhibitor. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of antineoplastic agent. It is also related to or classified as secondary carboxamide .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as acetamides, benzamides, cyclohexanols, aromatic ether, benzenes.
The molecule <smiles>OC(=O)CNC(=O)c1ccccc1</smiles> is an N-acylglycine in which the acyl group is specified as benzoyl. It has the role of uremic toxin. It has the role of human blood serum metabolite. It is a conjugate acid of N-benzoylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>O=C1N(CCN1CC(=O)NCCC)CC2=CC=CC=C2</smiles> is 2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-propylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N[C@@H](CCC(=O)NCCC#N)C(O)=O</smiles> is A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group. It has the role of mouse metabolite. Its functional parent is beta-aminopropionitrile. It is also related to or classified as secondary carboxamide .  It is also related to or classified as aliphatic nitrile . It is also related to or classified as L-glutamine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy saturated fatty acid anion, a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite. Its functional parent is calcitriol. It is a conjugate acid of calcitriol 25-O-(beta-D-glucuronate). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, D3 vitamins.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O</smiles> is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.
The molecule <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O</smiles> is A seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic. It has the role of drug allergen.  It is also related to or classified as secondary alcohol . It is also related to or classified as triol, seco-cholestane, hydroxy seco-steroid, cyclopropanes.
The molecule <smiles>CCCCCCCCC=C</smiles> is an alkene that is decane containing one double bond at position 1. It has the role of metabolite. It is also related to or classified as alkene .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (8R,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)O)O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. Its functional parent is trans-chalcone. It is a conjugate acid of 4-O-methylxanthohumol(1-). It is also related to or classified as chalcones . It is also related to or classified as resorcinols, aromatic ether.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a dihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-glucoside. It derives from an apigenin. It is an enantiomer of an apigenin 7-O-beta-D-glucoside.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid.
The molecule <smiles>C(CCCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.
The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O</smiles> is the 4-nitroanilide of N-benzoyl-D-arginine. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-benzoyl-D-arginines, C-nitro compound.
The molecule <smiles>C/1(C=C2C(=C\C1=N\NC(N)=O)CC(S(=O)(=O)[O-])N2C)=O.[Na+].O.O.O</smiles> is carbazochrome sodium sulfonate. Its functional parent is carbazochrome.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as indoles.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)N(C1)CC(=O)N</smiles> is Piracetam. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)C</smiles> is 5-methoxy-3-methyl-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses. It has the role of anti-inflammatory drug. It has the role of anti-asthmatic drug. It has the role of anti-allergic agent. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of drug allergen. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as glucocorticoid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O</smiles> is a threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C</smiles> is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C(C(C(O4)O)CCO)C(=C3C2=O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])[H])C</smiles> is Alanine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>OC(=O)CNC(=O)OCc1ccccc1</smiles> is A derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of N-benzyloxycarbonylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Alanine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.