mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=CC(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a vanillate.
The molecule <smiles>CC(C)(O)C(O)C([O-])=O</smiles> is 2,3-dihydroxy-3-methylbutanoate. Its functional parent is butyrate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> is chermesin D(1-). It is also related to or classified as organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])N)O)O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion.
The molecule <smiles>CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C</smiles> is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl.
The molecule <smiles>OC(=O)CC=1C(N)=CC=CC1</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid which carries an amino group at position 2 of the phenyl ring. A fungal metabolite produced by Colletotrichum gloeosporioides. It has the role of fungal metabolite. It is also related to or classified as phenylacetic acids, substituted aniline.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1</smiles> is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol. It is a conjugate acid of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is a very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate.
The molecule <smiles>CSSC</smiles> is an organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group. It has the role of xenobiotic metabolite. It is also related to or classified as organic disulfide .
The molecule <smiles>CC/C=C\\C/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
The molecule <smiles>CCN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C</smiles> is 3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>CC(CO)C(=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 tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2-methylpropanoyl-CoA.
The molecule <smiles>O=C1C(C2=C(OC)C=C(C)C=C2C(=O)O)=CC(=O)C3=C1C=CC=C3O</smiles> is WS-5995 B. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 2-oxooctadecanoic acid.
The molecule <smiles>NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O</smiles> is A pentapeptide comprised of five glycine residues. It is also related to or classified as pentapeptide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3.
The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCO</smiles> is a pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
The molecule <smiles>C[Se]C</smiles> is an organoselenium compound of two methyl groups covalently bound to a selenium. It has the role of NMR chemical shift reference compound. It has the role of plant metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as organoselenium compound.
The molecule <smiles>C1(=NC(N(C=C1)C2[C@@H]([C@@H](C(=C2F)COP([O-])([O-])=O)O)O)=O)N</smiles> is A fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has a role as a fluorochrome, a histological dye and a fluorescent probe. It contains a lissamine rhodamine anion.
The molecule <smiles>C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)[NH3+])[NH3+])O.[Cl-].[Cl-]</smiles> is an organoarsenic compound, a hydrochloride and a member of diarsenes. It has a role as an antisyphilitic drug. It contains a 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclohexylmethyl(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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC</smiles> is 7-methoxy-5-methyl-2-phenyl-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol, a member of resorcinols and an aromatic amine.
The molecule <smiles>CCCCCCCCOC(=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 octanol. It has a role as a human xenobiotic metabolite. It derives from an octan-1-ol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 19-HETE.
The molecule <smiles>COC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)OC)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.
The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)NC2=CC=C(C=C2)F)Cl</smiles> is 2-chloro-N-(4-fluorophenyl)-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds.
The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC</smiles> is 3,7-dimethoxy-2-phenyl-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br</smiles> is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is a conjugate acid of Ro 48-8071. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41391. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C</smiles> is a diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a copal-8-ol diphosphate(3-).
The molecule <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is L-alanyl-2-(1,1-dimethylallyl)-L-tryptophan anhydride. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N</smiles> is a tripeptide composed of two L-leucine units joined to L-alanine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O.[Na+]</smiles> is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
The molecule <smiles>CC1=NN(CC(F)(F)F)C=C1NC1=NC(NCCCNC(=O)C2CCC2)=C(C=N1)C1CC1</smiles> is A member of the class of aminopyrimidines that is pyrimidine in which the hydrogens at positions 2, 4 and 5 have been replaced by [3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]nitrilo, {3-[(cyclobutylcarbonyl)amino]propyl}nitrilo, and cyclopropyl groups, respectively. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, aminopyrimidine, cyclopropanes.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
The molecule <smiles>C[C@H]1[C@@H]([C@@H]([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)NC(=O)C)O)NC(=O)C</smiles> is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is a conjugate base of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose.
The molecule <smiles>P(=O)(O)([O-])O.[Na+].O</smiles> is A hydrate that is the monohydrate form of sodium dihydrogenphosphate. It is also related to or classified as hydrate.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-cyclohexyl-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC(=CCC/C(=C/CO)/C)C</smiles> is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.
The molecule <smiles>CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C</smiles> is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])SSC[C@H](C(=O)[O-])[NH3+]</smiles> is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine.
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO</smiles> is LSM-41427. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is a conjugate base of an oscr#16-CoA.
The molecule <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CCN3CCCC(C3)(C)C</smiles> is 5-bromo-3-[[3-(3,3-dimethyl-1-piperidinyl)-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>ClC1=CC=CC=C1N1N=C(C2=C1C1=C(CC2)N=C(NC(=O)NCC2=NC=CN2)S1)C1=CC=CN=C1</smiles> is an organic heterotricyclic compound that is 4,5-dihydro-1H-[1,3]thiazolo[4,5-g]indazole which is substituted at positions 1, 3 and 7 by 2-chlorophenyl, pyridin-3-yl, and [(1H-imidazol-2-ylmethyl)carbamoyl]amino groups, respectively. It is also related to or classified as imidazoles, pyridines, organic heterotricyclic compound, ureas, monochlorobenzenes.
The molecule <smiles>CCC1=CC=C(S1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C</smiles> is 2-[[(5-ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)N=NC2=CC=CC=C2)/C=C\\3/C(=C(C(=O)N3)C)C=C</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.
The molecule <smiles>CC1=CCC(CC1)C(=C)CCC=C(C)C</smiles> is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite.
The molecule <smiles>[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A trinitrobenzene in which each of the nitro groups is meta- to the other two. It has the role of explosive. It is also related to or classified as trinitrobenzene .
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. Its functional parent is pseudouridine. It is a conjugate acid of pseudouridine 5'-phosphate(2-). It is also related to or classified as C-nucleoside phosphate.
The molecule <smiles>C1C(=O)C(=C[C@H](O1)CO)O</smiles> is a 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a deoxyketohexose, an anhydrohexose and a member of 3-pyrones. It is a conjugate acid of an ascopyrone M(1-).
The molecule <smiles>CN(C[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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\\C(=O)OC(C(F)(F)F)C(F)(F)F)C</smiles> is a cyclopropanecarboxylate ester and an organofluorine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a diphenyl ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a glycosylglucose derivative, an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)CC[NH3+]</smiles> is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxytryptamine.
The molecule <smiles>ClS(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> is dansyl chloride. It is also related to or classified as sulfonic acid derivative, aminonaphthalene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[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 (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA.
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C2N[C@@H](CS2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C)C(C)C)C(C)C</smiles> is a thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a rat metabolite and a human metabolite. It is a homodetic cyclic peptide, a macrocycle, a member of thiazolidines, a member of indoles and a peptide antibiotic.
The molecule <smiles>CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1</smiles> is 3-[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.