mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digalactosylceramide and an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)). It derives from a pentacosanoic acid and an alpha-D-Galp-(1->4)-beta-D-Galp.
The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)N</smiles> is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is a member of quinolines, an alpha-amino acid ester, a methyl ester, an aromatic ether and a primary amino compound.
The molecule <smiles>OP(O)(=O)OCC(=O)Cc1c[nH]cn1</smiles> is 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate. It has the role of Escherichia coli metabolite. It is a conjugate acid of 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-). It is also related to or classified as imidazoles, oxoalkyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytriacontanoyl-CoA [(R)-3-hydroxymelissoyl-CoA]; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytriacontanoyl-CoA.
The molecule <smiles>[C@@]12(N3CC[C@H](O1)CCCCCC[C@H]4[C@@]5(O[C@H](CCCCCC[C@H]2CCC3)CCN5CCC4)[H])[H]</smiles> is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has the role of IP3 receptor antagonist. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of marine metabolite. It is also related to or classified as alkaloid .     It is also related to or classified as macrocycle . It is also related to or classified as organonitrogen heterocyclic compound, oxacycle, organic heteropentacyclic compound, tertiary amino compound.
The molecule <smiles>OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is xanthine-8-carboxylic acid. Its functional parent is xanthine. It is a conjugate acid of xanthine-8-carboxylate. It is also related to or classified as purinemonocarboxylic acid.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O)O</smiles> is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4.
The molecule <smiles>CCOC(=O)C1=CN=C(NC1=O)N</smiles> is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.
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=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C(C[C@@H](C(=O)[O-])[NH3+])CN=C(N)NO</smiles> is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is a tautomer of a N(5)-[amino(hydroxyimino)methyl]-L-ornithine.
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide C. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O</smiles> is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It derives from a 4-methylumbelliferone.
The molecule <smiles>[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O</smiles> is a delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-glucono-1,4-lactone. It is a conjugate acid of a D-glucaro-1,4-lactone(1-).
The molecule <smiles>C1=C2NC(=C(C2=CC=C1)CCNC(=O)C)CC=3C=CC=CC3</smiles> is A member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has the role of melatonin receptor antagonist. Its functional parent is tryptamine. It is also related to or classified as acetamides, indoles.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellobiose with an alpha-configuration at the anomeric position. It is also related to or classified as cellobiose .
The molecule <smiles>OCC(O)CO</smiles> is A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has the role of geroprotector. It has the role of osmolyte. It has the role of detergent. It has the role of solvent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is also related to or classified as alditol . It is also related to or classified as triol.
The molecule <smiles>CCCCCCCCC(/C=C/CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 10-hydroperoxy-8E-octadecenoate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCO</smiles> is a hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol It has a role as a Brassica napus metabolite. It is a hexadecanoate ester and a primary alcohol. It derives from an ethylene glycol.
The molecule <smiles>C12=CC=C(C=C1C(=NCC(N2)=O)C=3NC=CC3)Cl</smiles> is A 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has the role of RUNX1 inhibitor. It has the role of HIV-1 Tat inhibitor. It has the role of antineoplastic agent. It has the role of anti-HIV-1 agent.   It is also related to or classified as organochlorine compound . It is also related to or classified as pyrroles, 1,4-benzodiazepinone.
The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC</smiles> is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a propanoate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
The molecule <smiles>[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of eletriptan. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C=1(C[C@@H]2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(C[C@H]4NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> is dicarboxylate anion of phycourobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CCCCCCCC[C@H](CCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of a (R)-10-hydroxyoctadecanoate.
The molecule <smiles>CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N</smiles> is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which the acyl groups at positions 2 and 3 are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O</smiles> is A  monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it  exhibits inhibitory activity against alpha-amylase. It has the role of metabolite. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. Its functional parent is robinetinidol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as catechin . It is also related to or classified as monosaccharide derivative, methoxyflavan, flavan glycoside.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])N)N</smiles> is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C</smiles> is (3R,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC</smiles> is a butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has a role as a plant metabolite. It is an aromatic ether, a member of benzodioxoles, a butan-4-olide and a lignan. It derives from a (-)-pluviatolide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-).
The molecule <smiles>NC(=O)C(CCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of azepanes that is 2-phenylacetamide in which the methylene hydrogens at position 2 are replaced by a phenyl group and an aminocarbonyl group. It inhibits gastric juice secretion. It has the role of cholinergic antagonist. It has the role of mydriatic agent. It is also related to or classified as primary carboxamide . It is also related to or classified as benzenes, azepanes, tertiary amino compound.
The molecule <smiles>CC1=CC(CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C)O</smiles> is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has a role as an Arabidopsis thaliana metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an apo carotenoid sesquiterpenoid, a tertiary allylic alcohol and a secondary allylic alcohol.
The molecule <smiles>NCCc1c[nH]c2ccccc12</smiles> is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as tryptamines, aminoalkylindole, indole alkaloid, aralkylamino compound.
The molecule <smiles>COCCNC(=O)CN(C1=CC(=C(C=C1)F)Cl)C(=O)CCC(=O)NC2=CC=CC=N2</smiles> is N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(2-pyridinyl)butanediamide. 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)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=O)C2=C(C1=O)SC3=C(S2)C(=O)N(C3=O)C</smiles> is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide.
The molecule <smiles>C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)OC(=O)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.
The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.CC(=O)O.CC(=O)O</smiles> is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a histrelin.
The molecule <smiles>N\C(=C\C=C/C=O)C(O)=O</smiles> is A muconic semialdehyde having a 2-amino substituent. It has the role of mouse metabolite. It is a conjugate acid of 2-aminomuconate 6-semialdehyde(1-). It is also related to or classified as muconic semialdehyde, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(CC(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5O[C@H]([C@](O)(C(=O)C)[C@@H](C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Kosinostatin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br</smiles> is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has a role as a pyrethroid ether acaricide and a pyrethroid ether insecticide. It is an organobromine compound, an aromatic ether and an organofluorine compound. It derives from a 4-tert-butylphenol.
The molecule <smiles>C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)Br</smiles> is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a Wnt signalling activator. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a lactam and an organobromine compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-isoleucine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC=C(C(=C3)OC)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC</smiles> is A tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has the role of plant metabolite. Its functional parent is isoorientin. It is also related to or classified as dimethoxyflavone, polyphenol, dihydroxyflavone, flavone C-glycoside.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).
The molecule <smiles>C1=CC(=C(C=C1O)O)O</smiles> is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.
The molecule <smiles>CC(C)CC(C(=O)O)NC</smiles> is a leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is a leucine derivative, a secondary amino compound and an amino acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.
The molecule <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC([C@@]4([C@@H]2CCC)CC3)=O)C</smiles> is Botryoanhydride. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> is the anion resulting from the removal of a proton from the N(3) position of methohexital. It is also related to or classified as barbiturate anion.
The molecule <smiles>CC(C)C1OCCO1</smiles> is a dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.
The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin.
The molecule <smiles>COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O</smiles> is A sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. Its functional parent is brinzolamide. It is also related to or classified as sulfonamide .
The molecule <smiles>C[N+]1(CCC(CC1)[Si](C)(C)C2=CC=CC=C2)[O-]</smiles> is a piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has a role as an epitope. It is a piperidine N-oxide, an organosilicon compound and a tertiary amine oxide.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O</smiles> is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.
The molecule <smiles>C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is also related to or classified as 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol .
The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)c1ccccc1</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has the role of anticonvulsant. It has the role of sedative. It has the role of excitatory amino acid antagonist. It has the role of drug allergen. It is also related to or classified as barbiturates .