mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-).
The molecule <smiles>C(CCC(=O)O)CCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-).
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-galactosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3). A 5-aminopentyl linker may be attached to the oxygen at position 1 of the galactose residue. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O</smiles> is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-).
The molecule <smiles>CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of furan-2-carboxylic acid with the hydroxy group of 2,2-dichloro-N-(4-hydroxyphenyl)-N-methylacetamide. It is a drug used for the treatment of asymptomatic amebiasis. It has the role of antiamoebic agent. It has the role of prodrug. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as carboxylic ester . It is also related to or classified as organochlorine compound . It is also related to or classified as furans.
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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=CC=C1)C)C(=O)[O-]</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.
The molecule <smiles>CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C</smiles> is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an azaspiro compound, an indole alkaloid, an aromatic ether and a member of indolones.
The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4</smiles> is a quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has a role as a human xenobiotic metabolite. It is a quinolizidine alkaloid, a tertiary amino compound and an organic heterotetracyclic compound. It derives from a sparteine.
The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-).
The molecule <smiles>CC1=NC(=C2C3=C(CCC3)SC2=N1)NCC4=CC=CO4</smiles> is N-(2-furanylmethyl)-3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C[N+](C)(C)C)OC(=O)N.[Cl-]</smiles> is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol.
The molecule <smiles>[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> is C3-thiacarbocyanine. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, cyanine dye.
The molecule <smiles>CCCC(=O)CC(=O)CCC</smiles> is A  nonanone carrying oxo substituents at positions 4 and 6 respectively. It is also related to or classified as nonanone, beta-diketone.
The molecule <smiles>C[S+](CC[C@@H](C(=O)[O-])[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has a role as a cofactor. It is a sulfonium compound and an organic cation. It is a tautomer of a S-adenosyl-L-methionine.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc with alpha-configuration at the anomeric centre of the reducing-end GalNAc residue. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)O</smiles> is a polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a polyunsaturated fatty acid, a very long-chain fatty acid, a straight-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O</smiles> is a branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown.
The molecule <smiles>[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, cyanine dye, benzothiazolium ion.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2</smiles> is a primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of a (1S,2R)-tranylcypromine. It is an enantiomer of a (1R,2S)-tranylcypromine(1+).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)c1ccc(O)cc1</smiles> is nonaprenyl 4-hydroxybenzoate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 4-hydroxybenzoate ester .
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)O)N)N</smiles> is an L-cysteine derivative that is the amide obtained by formal condensation of one of the carboxy groups of L-cystine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, a dicarboxylic acid monoamide and an organic disulfide. It derives from a L-cystine.
The molecule <smiles>COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1</smiles> is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has the role of metabolite. Its functional parent is L-tryptophan. It is also related to or classified as L-tryptophan derivative.
The molecule <smiles>CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O</smiles> is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[6-methoxy-2-oxo-3-[(2-oxo-1-benzopyran-7-yl)oxy]-1-benzopyran-7-yl]oxy]-2-oxanyl]methoxy]pentanoic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and octadecanoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an octadecanoic acid.
The molecule <smiles>COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO)OC</smiles> is LSM-25964. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is the cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as Cy5 dye . It is also related to or classified as indolium ion.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C/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 an alk-2-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-2-enoyl-CoA(4-).
The molecule <smiles>CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=C(OC(=C3)C)C</smiles> is 2,5-dimethyl-3-furancarboxylic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@@H](C8CCC(CC8)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC(=O)CCCCCCCC[C@H](C)CCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are palmitoyl (hexadecanoyl) and (10R)-10-methyloctadecanoyl respectively. It has a role as an antigen.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has the role of fundamental metabolite. It is also related to or classified as pseudouridines.
The molecule <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> is BODIPY 650/665-X. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as pyrrolidinone, BODIPY dye.
The molecule <smiles>C/C(=C/C(=O)O)/C=C/C1(C(=CC(=O)CC1(C)C)CO)O</smiles> is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a 2-cis-abscisic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3R,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC</smiles> is 1-[(6-methoxy-2-furo[2,3-b]quinolinyl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCC1C2CC(C(N2C1=O)C(=O)O)SCCN</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C2CCC(C2)C1=C)C</smiles> is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbobicyclic compound.
The molecule <smiles>C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)[O-])=O)C3=CC=C(C=C3)O)O)=O</smiles> is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC=CC=N2</smiles> is 2-chloro-5-[2-[1-(2-pyridinyl)ethylidene]hydrazinyl]benzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CO)C(=O)O</smiles> is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has a role as a bone density conservation agent and a mouse metabolite. It is a L-serine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-serinate.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. It is a tetrahydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a flavone.
The molecule <smiles>CN(CC(=O)NC1=C(C=CC=C1Cl)Cl)C(=O)C2=CC=NC=C2</smiles> is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-pyridinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCSC1=NC(=O)C(=CC2=CC=CC=C2)N1</smiles> is 2-(ethylthio)-5-(phenylmethylene)-1H-imidazol-4-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. It derives from a linoleic acid and a hexadecanoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)[O-])CO)O)O)O)O)O</smiles> is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is a conjugate base of a vitexin 2''-O-alpha-L-rhamnoside.
The molecule <smiles>CCSC1=NN=C(S1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4OC)SCC3</smiles> is N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> is LSM-12542. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)C(=O)O)NC(=O)N2</smiles> is a member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is an azabicycloalkane, a monocarboxylic acid, a thienoimidazole, a thiabicycloalkane and a member of ureas.
The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, 1,3-benzoxazoles, benzoxazolium ion.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-])OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (+)-kolavenyl diphosphate(3-). It is an enantiomer of a (-)-kolavenyl diphosphate.
The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O</smiles> is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.
The molecule <smiles>O=C1OC[C@H]2[C@@H]1CO[C@H]2C3=CC(OC)=C(O)C(=C3)OC</smiles> is Caruilignan D. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is piceatannol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyphenol, stilbenoid, monosaccharide derivative.