mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CC(=O)NCCCC[C@@H](CO)NC(C[C@@H](C)[N+]#[C-])=O)[N+]#[C-]</smiles> is major species at pH 7.3. It is also related to or classified as an isonitrile lipopeptide .
The molecule <smiles>C1(=CC=CC2=C1C(C=3[C@H]([C@H](C(=CC3O2)C)O)C(O)=O)=O)O</smiles> is A member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has the role of fungal metabolite.  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, xanthones.
The molecule <smiles>C12=C3C=CC(OC3=CC(=C1C(C[C@H](O2)C=4C=CC(=CC4)OC)=O)OC)(C)C</smiles> is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has the role of plant metabolite. It is also related to or classified as polyketide .  It is also related to or classified as flavanones . It is also related to or classified as organic heterotricyclic compound, aromatic ether, extended flavonoid, aromatic ketone.
The molecule <smiles>C1(=CC=CC=C1OC)C(NS(C2=CC=C(C=C2)C(=O)NC3CC3)(=O)=O)=O</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the sulfonamide nitrogen of p-(cyclopropylaminocarbonyl)benzenesulfonamide with the carboxy group of O-methylsalicylic acid. It is a herbicide safener, used in conjunction with the Bayer herbicide tembotrione. It has the role of herbicide safener. Its functional parent is O-methylsalicylic acid.  It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as cyclopropanes.
The molecule <smiles>COc1c(O)ccc2c1oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1c2=O</smiles> is A C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a  C-glycosyl linkage. It has the role of plant metabolite. It is also related to or classified as C-glycosyl compound, polyphenol, aromatic ether, xanthones.
The molecule <smiles>Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1</smiles> is the hydrochloride salt of (S)-cyclopentolate. It is also related to or classified as cyclopentolate hydrochloride, hydrochloride.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)[O-]</smiles> is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
The molecule <smiles>C=1(C=C(C=C(C1C(C2=C(C=CC=C2C(O)=O)O)=O)O)C)O</smiles> is A member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has the role of fungal metabolite. It is also related to or classified as benzoic acids, benzophenones, monocarboxylic acid, resorcinols.
The molecule <smiles>COc1ccccc1C(O)=O</smiles> is A  methoxybenzoic acid that is the methyl ether of salicylic acid. It has the role of non-steroidal anti-inflammatory drug. It has the role of flavouring agent. It is a conjugate acid of O-methylsalicylate. It is also related to or classified as methoxybenzoic acid.
The molecule <smiles>C1[C@@]2([C@]3(C=C[C@]4(C(=C3CC[C@@]2(C=CC1)[H])CC[C@@]4([C@H](C)CCC(O)=O)[H])C)[H])C</smiles> is A C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is also related to or classified as C24-steroid, 5beta steroid, steroid acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC(C)C)C</smiles> is ImDKP. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as glycoside .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an alpha-L-rhamnoside and a quercetin O-glycoside. It derives from a beta-D-allose.
The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\CCCCCCCC)O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 8 of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 18:1 . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. Its functional parent is quinovose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H][C@]12CN3CCC4=C(NC5=C4C=CC=C5)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate of ursocholic acid. It has a role as a human metabolite and a rat metabolite. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A beta-L-Fucp-(1->2)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose. Its functional parent is beta-L-fucose. It is also related to or classified as beta-L-Fucp-(1->2)-D-Galp .
The molecule <smiles>C[C@@](CCO)(CC(=O)[O-])O</smiles> is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate.
The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)O)C)[C@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C/C</smiles> is O-demethylpaulomycin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C[C@@H](C)[N+]#[C-])=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as (3R)-3-isocyanoyl-fatty acid adenylate(1-) .
The molecule <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of ajmalicine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. It is a methyl-branched fatty acid, a long-chain fatty acid and a branched-chain saturated fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoate.
The molecule <smiles>[Cl-].[Cl-].[Cl-].[H]C(=O)O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])OC([H])=O</smiles> is A binuclear oxo-bridged Ru compound that selectively inhibits mitochondrial calcium uniporter mediated Ca(2+)-uptake with nanomolar potency in cells. It has the role of mitochondrial calcium uniporter inhibitor. It has the role of calcium channel blocker. It has the role of cardioprotective agent. It is also related to or classified as ruthenium coordination entity.
The molecule <smiles>Br[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and bromine atoms. It has the role of mouse metabolite. It is a conjugate acid of bromide.  It is also related to or classified as hydrogen halide . It is also related to or classified as gas molecular entity, mononuclear parent hydride.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-mannose. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is A heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid, organic heteropentacyclic compound.
The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c1O</smiles> is Filixic acid BBB. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O</smiles> is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside derivative that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-glucose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, glycosyl glycoside derivative.
The molecule <smiles>ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\C=C\CN4CCCCC4)=C(OC)C3)C=CC1F</smiles> is A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has the role of antineoplastic agent. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as secondary carboxamide .     It is also related to or classified as enamide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, quinazolines, secondary amino compound, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(\C=C\C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as (2E)-2-fatty-enoyladenylate(1-) .
The molecule <smiles>C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of tetrahydroalstonine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F</smiles> is the hydrochloride salt of fenfluramine. 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 hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has the role of serotonergic agonist. It has the role of appetite depressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride, organoammonium salt.
The molecule <smiles>[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has the role of serotonergic agonist. It has the role of appetite depressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as fenfluramine hydrochloride .
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->3)-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->3)-Glcp .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate It is a conjugate base of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>OC(=O)CC1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by nitro, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has the role of hapten. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as dinitrophenol . It is also related to or classified as phenylacetic acids.
The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O</smiles> is A methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has the role of plant metabolite. It is a conjugate acid of 3,5-dimethoxybenzoate. It is also related to or classified as methoxybenzoic acid.
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)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.
The molecule <smiles>O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It is also related to or classified as hydrate.
The molecule <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCCCCCC[C@H](C=C1C)C)CC)COC)CCC</smiles> is Megovalicin G. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)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)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide unit consisting of N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and (at the reducing end) N-acetyl-D-glucosamine residues all linked (1->3), to the beta-galactosyl residue is linked also (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O</smiles> is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.
The molecule <smiles>O=C1OC2=C(C=CC(=C2)O[C@H]3OC([C@@H](OC)[C@@H]([C@@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC=C(C)C)O</smiles> is TPU-0031-A.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O</smiles> is mitomycin C. It has the role of alkylating agent. It has the role of antineoplastic agent. It is a conjugate acid of mitomycin C(1-). It is also related to or classified as mitomycin.
The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. Its functional parent is 3,5-dimethoxybenzoic acid. Its functional parent is (-)-borneol. It is also related to or classified as monoterpenoid, benzoate ester, carbobicyclic compound, dimethoxybenzene.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is alpha-D-glucosamine. It is also related to or classified as primary amino compound, glycosyl glycoside derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as an algal metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as organic cation, xanthene dye.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CO)CO</smiles> is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol.
The molecule <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)OC</smiles> is A cinnamate ester that is the methyl ester of 4-coumaric acid. It has the role of antifungal agent. It has the role of melanin synthesis inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is 4-coumaric acid. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as cinnamate ester.
The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC(F)(F)F)Cl)=O</smiles> is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.  It is also related to or classified as ether . It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound . It is also related to or classified as beta-triketone, cyclic ketone, aromatic ketone, monochlorobenzenes.
The molecule <smiles>CCC(C)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. Its functional parent is valerate.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as branched-chain keto acid anion.