mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC=C(CC(N)C(O)=O)C=C1</smiles> is A tyrosine derivative that is tyrosine in which the hydroxy group at position 4 of the phenyl ring is substituted by a methoxy group. Its functional parent is tyrosine. It is also related to or classified as monomethoxybenzene, tyrosine derivative.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-methylumbelliferone sulfate.
The molecule <smiles>C1=CC=CC=C1C\C=N\O</smiles> is A phenylacetaldehyde oxime in which the oxime moiety has E configuration. It is also related to or classified as phenylacetaldehyde oxime .
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is 5,6,7,8-tetrahydrofolyl-L-glutamic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as tetrahydrofolyl glutamate.
The molecule <smiles>C[C@H]1CNCCC2=C1C=C(C=C2)Cl.C[C@H]1CNCCC2=C1C=C(C=C2)Cl.O.Cl.Cl</smiles> is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.
The molecule <smiles>OC1=CC=CC2=C1[N+]([O-])=CC=C2</smiles> is A quinoline N-oxide carrying a hydroxy substituent at position 8. Its functional parent is quinolin-8-ol. It is a conjugate acid of 8-hydroxyquinoline N-oxide(1-). It is also related to or classified as quinoline N-oxide, monohydroxyquinoline.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@@H](CO)O[C@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCC)O[C@@H]1CO</smiles> is LMG-4. It has the role of metabolite. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>CN1CC2=CCO[C@H]3CC(=O)N4[C@H]5[C@H]3[C@H]2CC(=O)[C@@]5(C[C@@H]1O)C6=CC=CC=C64</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a hemiaminal.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> is (2S,3R,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(OC1=C(C(O)=CC(=C1)CCCCCCC)CCCCCC)/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(OC)=CC=C2</smiles> is Arcuflavin B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C</smiles> is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid.
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone. It is also related to or classified as beta-D-glucoside . It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as acetate ester . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>NC(=N)NCCCCNP(O)(O)=O</smiles> is N(4)-phosphoagmatine. Its functional parent is agmatine. It is a conjugate acid of N(4)-phosphonatoagmatine(1-). It is also related to or classified as phosphoramide.
The molecule <smiles>CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.
The molecule <smiles>[H]n1cc(C2=N[C@H](CS2)C([O-])=O)c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is uroporphyrin III. It has the role of human metabolite. It is a conjugate acid of uroporphyrin III(8-). It is also related to or classified as uroporphyrin.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. Its functional parent is maltose. Its functional parent is alpha-lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>Oc1ccc(C(=O)CCc2ccc(Oc3ccc(CCC(=O)c4ccc(O)cc4O)cc3O)cc2)c(O)c1</smiles> is A member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has the role of metabolite. It has the role of nerve growth factor stimulator. It is also related to or classified as resorcinols, aromatic ether, dihydrochalcones.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNCC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl</smiles> is a hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine hydrochloride.
The molecule <smiles>C1[C@@]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose.
The molecule <smiles>COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. 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 anthraquinone, aromatic ester.
The molecule <smiles>CC(C(=O)OC)O</smiles> is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester.
The molecule <smiles>C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.
The molecule <smiles>O=C1OC(=O)C2=C1C(CC=3C(=O)OC(C3CC(C2)(O)CCCC)=O)CCCCC</smiles> is Scytalidin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1cc(ccc1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has the role of metabolite. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is trans-caffeic acid. Its functional parent is vanillic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyphenol, cinnamate ester, O-acyl carbohydrate.
The molecule <smiles>CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl</smiles> is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It derives from a clofibric acid.
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)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003.
The molecule <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as monohydroxyanthraquinone.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NCC(=O)N</smiles> is a glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. It is a nucleoside analogue, a glycine derivative and an amino acid amide. It derives from an adenosine.
The molecule <smiles>COc1c(OC)c2Sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3Sc2c(CCN(C)C)c1SC</smiles> is A member of the class of  thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as aromatic ether, aryl sulfide, tertiary amino compound, thianthrenes.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C</smiles> is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.
The molecule <smiles>COC(=O)/C=C/C(=O)NCC(C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-methionine and a 3-aminoalanine.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
The molecule <smiles>Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O</smiles> is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=O)C</smiles> is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.
The molecule <smiles>Nc1ccc2[nH]c3ccccc3c(=O)c2c1</smiles> is 2-Aminoacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COc1c(OC)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc2c(CCN(C)C)c1SC</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound, aromatic ether, aryl sulfide, organosulfur heterocyclic compound, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-galactose.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N</smiles> is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion.
The molecule <smiles>Cc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> is myo-2-inosose. Its functional parent is scyllo-inositol. It is also related to or classified as pentahydroxycyclohexanone.
The molecule <smiles>CCC(=NNC1=NC(=CS1)C2=CC=C(C=C2)Cl)CC</smiles> is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O</smiles> is 6-((18)F)fluoro-L-dopa.  It is also related to or classified as 6-fluoro-L-dopa . It is also related to or classified as (18)F radiopharmaceutical.
The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)C=NC=C3</smiles> is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.
The molecule <smiles>COc1c(OC)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c(CCN(C)C)c1SC</smiles> is an  organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as aromatic ether, aryl sulfide, organosulfur heterocyclic compound, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O</smiles> is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin.
The molecule <smiles>[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12</smiles> is (S)-dihydrocamalexic acid. It is a conjugate acid of (S)-dihydrocamalexate. It is also related to or classified as dihydrocamalexic acid .
The molecule <smiles>C1=C(NC(=N1)CCC(C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine.
The molecule <smiles>COc1c(C)c(O)cc2C(=O)c3cc(O)ccc3C(=O)c12</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite.  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as aromatic ether.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9R,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32</smiles> is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.
The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(=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 tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C</smiles> is zwitterionic form of E64, a compound isolated from Aspergillus japonicus, resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>[H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has the role of metabolite. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as aldehyde . It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5R,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC</smiles> is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is a dimethoxyflavanone, an extended flavonoid and an organic heterotricyclic compound.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O)O</smiles> is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is A tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine.
The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of O-methyl-L-tyrosine. The major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .