mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is a ribitol phosphate and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3(5-).
The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O</smiles> is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and methylamino groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6S,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea that has high affinity for kainate ionotropic glutamate receptors. It has the role of excitatory amino acid agonist. It has the role of neurotoxin. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as hydroxy carboxylic acid, amino dicarboxylic acid, secondary amino compound, furopyran.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9S,10S)-9-[[benzenesulfonyl(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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2</smiles> is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.
The molecule <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O</smiles> is 4-O-E-caffeoylquinic acid methyl ester. Its functional parent is 4-O-trans-caffeoylquinic acid. It is also related to or classified as quinic acid.
The molecule <smiles>C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC2=O)[O-])(C)O</smiles> is a pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amine oxide. It derives from a jacozine.
The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative . It is also related to or classified as docosatetraenoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCC=CCC=CCC</smiles> is (2E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> is the hydrochloride salt of erlotinib. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as hydrochloride.
The molecule <smiles>CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1</smiles> is the dimethanesulfonate salt of almitrine. It has the role of central nervous system stimulant. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42004. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino heptasaccharide consisting of a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide backbone, to the galactosyl residue distal to the reducing end is (1->4)-linked a beta-DGlcNAc residue, while Neu5Ac residues are linked to this same galactosyl residue and the GlcNAc residue via (2->3) and (2->6) glycosidic linkages respectively. An antigen for the monoclonal antibody RM2, it is used as a histological marker for prostate cancer. It is also related to or classified as neuraminic acids, amino heptasaccharide.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is GDP-6-deoxy-alpha-D-talose. It is a conjugate acid of GDP-6-deoxy-alpha-D-talose(2-). It is also related to or classified as GDP-hexose .
The molecule <smiles>OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O</smiles> is (2R)-O-phospho-3-sulfolactic acid. Its functional parent is rac-lactic acid. It is a conjugate acid of (2R)-2-O-phosphonato-3-sulfonatolactate(4-). It is also related to or classified as carboxyalkyl phosphate, carboxyalkanesulfonic acid.
The molecule <smiles>CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. Its functional parent is beta-lactose. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp . It is also related to or classified as tetrasaccharide .
The molecule <smiles>CC/C=C\\C/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
The molecule <smiles>COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O</smiles> is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone.
The molecule <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@](O)(C(=O)C)C)=C3)C</smiles> is Subtipyrroline B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=C)C(CC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)OO</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol.
The molecule <smiles>C1=CC(=C(C=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has a role as a plant metabolite. It derives from an aurone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO)O)O)O)O)O)O)O</smiles> is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-).
The molecule <smiles>Oc1c(O)c(=O)c1=O</smiles> is A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has the role of metabolite. It is a conjugate acid of hydrogensquarate. It is also related to or classified as carbon oxoacid, alicyclic ketone.
The molecule <smiles>CCCCC/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 a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the  conjugate base of 2-methylcitric acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=CC(=O)[C@H]([C@@]5(CC4)C)[C@@H]6CC(=O)OC6)C)C)O)OC(=O)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid.
The molecule <smiles>[NH3+][C@@H]1CONC1=O</smiles> is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is a conjugate acid of D-cycloserine. It is also related to or classified as organic cation, ammonium ion derivative.
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](OC(O)[C@@H]3O)CO)CO</smiles> is A glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is alpha-maltose. Its functional parent is nigerose. It is also related to or classified as glucotriose.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CC(C)C</smiles> is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It derives from an isovaleric acid.
The molecule <smiles>CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1</smiles> is 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, 7-aminocoumarins.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a cis-4-coumaric acid.
The molecule <smiles>C1=C(OC(=C1)C(=O)[O-])C=O</smiles> is a furancarboxylate that is the conjugate base of 5-formyl-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a furancarboxylate and an aldehydic acid anion. It is a conjugate base of a 5-formyl-2-furoic acid.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N</smiles> is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine.
The molecule <smiles>COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\\C/C=C\\CC=C)O</smiles> is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-).
The molecule <smiles>[N+]([O-])(=O)C1=C2C(=C3C(=C1)C(OC)=CC=C3)C=4OCOC4C=C2C(O[C@@H]5CC(=CCCC(=CCCC(=C5)C([H])=O)C)C)=O</smiles> is A sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has the role of plant metabolite. Its functional parent is aristolochic acid A.     It is also related to or classified as macrocycle . It is also related to or classified as enal . It is also related to or classified as sesquiterpenoid, aromatic ether, C-nitro compound, organic heterotetracyclic compound, cyclic acetal, aromatic ester.
The molecule <smiles>C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N</smiles> is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib.
The molecule <smiles>CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hexanoate ester.
The molecule <smiles>O[As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-).
The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a prostaglandin A1.
The molecule <smiles>[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of meso-2,6-diaminopimelate(2-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)[O-]</smiles> is a phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has a role as an antifungal agent. It is a conjugate base of a 2,4-diacetylphloroglucinol.
The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NC(C)(C)C</smiles> is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C</smiles> is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has a role as a phytotoxin. It is a tertiary amino compound, a tertiary alcohol, a secondary alcohol, an alkaloid, an organonitrogen heterocyclic compound and a bridged compound. It derives from a hydride of an aconitane.
The molecule <smiles>Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12</smiles> is (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid. Its functional parent is 6,8-difluoro-7-hydroxy-4-methylcoumarin. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]1[C@H]2[C@@H](CC3=C1[C@@H](C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)O)C=C(C(=O)O2)C</smiles> is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.
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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose.
The molecule <smiles>C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O</smiles> is (2R,3S)-2-methylcitric acid. It is a conjugate acid of (2R,3S)-2-methylcitrate(3-). It is also related to or classified as 2-methylcitric acid .
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C3)C=5C=C(OC)C(O)=C(O)C5)CO[C@@H]6OC([C@H](O)C(O)C6O)C</smiles> is Laricitrin 3-rutinoside-7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O</smiles> is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.
The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O</smiles> is 4-O-phosphohygromycin B. Its functional parent is hygromycin B.  It is also related to or classified as ortho ester . It is also related to or classified as aminoglycoside phosphate.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N</smiles> is a dipeptide formed L-leucine and L-valine residues. It has a role as a metabolite. It derives from a L-leucine and a L-valine.
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside.
The molecule <smiles>CSCCCC(C(=O)[O-])N</smiles> is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a homomethionine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.