mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CCC3=C)O)C</smiles> is a member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has a role as a human metabolite. It is a member of D3 vitamins, a seco-cholestane, a secondary alcohol and a hydroxy seco-steroid. It derives from a calciol.
The molecule <smiles>CC1=CC=CC=C1C2=CC=C(O2)C(=O)NCC3=CC=CC=C3</smiles> is 5-(2-methylphenyl)-N-(phenylmethyl)-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CN(C)CC/C=C\\1/C2=CC=CC=C2COC3=CC=CC=C31</smiles> is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug. It has a role as an antidepressant. It is a dibenzooxepine and a tertiary amino compound.
The molecule <smiles>O=C1NC(=O)N(C=C1C#C)C2OC(CO)C(O)C2O</smiles> is A terminal acetylenic compound that is uridine substituted by an ethynyl group at position 5. It is a labeling reagent which is used to measure RNA synthesis in proliferating cells.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as uridines.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=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#3-CoA; major species at pH 7.3. It is a conjugate base of an oscr#3-CoA.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.
The molecule <smiles>COC(=O)\C=C/C1=CC=CC=C1</smiles> is the Z (cis) isomer of methyl cinnamate. It has the role of plant metabolite. Its functional parent is cis-cinnamic acid. It is also related to or classified as methyl cinnamate .
The molecule <smiles>N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C</smiles> is 3-maleimido-PROXYL. Its functional parent is PROXYL.    It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidines, aminoxyls, maleimides.
The molecule <smiles>C1=CC(C=C1)=C1C=CC=C1</smiles> is A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups.  It is also related to or classified as fulvalenes . It is also related to or classified as cyclic hydrocarbon.
The molecule <smiles>N1([O])C(C(CC1(C)C)NC(CI)=O)(C)C</smiles> is 3-(2-iodacetamido)-PROXYL. Its functional parent is PROXYL. It is also related to or classified as organoiodine compound . It is also related to or classified as aminoxyls, pyrrolidinecarboxamide.
The molecule <smiles>CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has a role as a plant metabolite and a marine metabolite. It is a 3beta-sterol, a member of phytosterols and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a poriferastane.
The molecule <smiles>C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H]([C@@](O1)(C(=O)O)O)O)O)O)O)O</smiles> is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo). It is a carbohydrate acid, an aldooctose and a monocarboxylic acid.
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(III)yrinic acid. Its functional parent is hydrogenobyrinic acid. It is also related to or classified as cobyrinic acid, cobalt-corrinoid heptacarboxylic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O</smiles> is GDP-tetrafluoroaluminate. Its functional parent is tetrafluoroaluminate(1-). It is also related to or classified as purine ribonucleoside 5'-diphosphate.
The molecule <smiles>CC(CCC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)C(=O)O</smiles> is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)NCC[C@]34C)C</smiles> is a member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one. It is a member of caprolactams, an organic heterotetracyclic compound and a semisynthetic derivative.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCS)N)O</smiles> is A linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue,  linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CC(C)=CCC\C(C)=C\CCC(=C)C=C</smiles> is A beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has the role of metabolite. It has the role of alarm pheromone. It is also related to or classified as beta-farnesene .
The molecule <smiles>CCCCCCCCC/C=C/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a trans,trans-2,4-dienoyl-CoA. It is a conjugate acid of a (2E,4E)-tetradecadienoyl-CoA(4-).
The molecule <smiles>[H]C(=CC1=CC=CC=C1)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries. It has the role of insect attractant. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of fragrance. It has the role of anti-inflammatory agent. It is also related to or classified as alkyl cinnamate . It is also related to or classified as methyl ester .
The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O</smiles> is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It derives from an oleandrigenin.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C2=C(C3=C1C=CC=N3)N=CC=C2)C.C1CC[C@@H]([C@H](C1)N)N.[Pt]</smiles> is a platinum coordination entity consisting of 5,6-dimethyl-1,10-phenanthroline and 1S,2S-diaminocyclohexane moieties bound via their nitrogen atoms to a central platinum atom. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
The molecule <smiles>C[C@@H](CC1=CC=CC=C1)N</smiles> is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.
The molecule <smiles>Nc1nc2[nH]nnc2c(=O)[nH]1</smiles> is A triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is also related to or classified as triazolopyrimidines, nucleobase analogue.
The molecule <smiles>C1=CC(=C(C=C1/C(=C/2\\C=CC(=O)C(=C2)C(=O)O)/C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[NH4+].[NH4+].[NH4+]</smiles> is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has a role as a fluorochrome, a histological dye and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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 (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-).
The molecule <smiles>C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3</smiles> is [4-[(3-bromophenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>OCCOP(O)(=O)O</smiles> is A hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. Its functional parent is ethylene glycol. It is also related to or classified as monoalkyl phosphate, hydroxyalkyl phosphate.
The molecule <smiles>C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has a role as a mouse metabolite. It is an alpha-D-glucoside, a monosaccharide derivative and a ketone.
The molecule <smiles>COC(=O)\C=C\C1=CC=CC=C1</smiles> is the E (trans) isomer of methyl cinnamate. It has the role of nematicide. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is trans-cinnamic acid. It is also related to or classified as methyl cinnamate .
The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is also related to or classified as N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCCC(C)C(=O)O)COC(=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 7-hydroxy-2,6-dimethylheptanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.
The molecule <smiles>Cl[W--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachlorotungstate(2-). It is also related to or classified as tungsten coordination entity, perchlorometallate anion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O</smiles> is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-).
The molecule <smiles>CC(CC(=O)[O-])N</smiles> is a branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion.
The molecule <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> is A suloctidil that has (1S,2R)-configuration. It is also related to or classified as suloctidil .
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol and a 25-hydroxy steroid. It has a role as a human metabolite. It derives from a cholesterol.
The molecule <smiles>CC(C)(C)N1N=C(CC2=CC=CC(Br)=C2)C2=C(N)N=CN=C12</smiles> is A member of the class of pyrazolopyrimidines that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 3-bromobenzyl substituents at positions 1 and 3 respectively. It is an ATP-competitive inhibitor of CDPK1 and AKT kinase. It has the role of antiparasitic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as aromatic amine, bromobenzenes, pyrazolopyrimidine.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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]2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
The molecule <smiles>CC(C(C(=O)O)O)O</smiles> is a hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has a role as a human metabolite.
The molecule <smiles>C(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)CCN</smiles> is a primary amide formed between lactobionic acid and hexane-1,6-diamine. It is a monocarboxylic acid amide and a glycosylglucose derivative. It derives from a lactobionic acid.
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-).
The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has a role as a Mycoplasma genitalium metabolite. It is an organic heterotetracyclic compound, a bridged compound, a N-glycosyl compound, a diol and an aromatic amine. It derives from a 2'-deoxyadenosine.
The molecule <smiles>OC(C(CC)C)C(O)=O</smiles> is A branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a conjugate acid of 2-hydroxy-3-methylpentanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as short-chain fatty acid . It is also related to or classified as branched-chain fatty acid.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)O)O</smiles> is a mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. It derives from a D-mannonic acid.
The molecule <smiles>CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> is an oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively. It is also related to or classified as organofluorine compound . It is also related to or classified as N-arylpiperazine, N-methylpiperazine, 3-oxo monocarboxylic acid, oxazinoquinoline.
The molecule <smiles>CCC(C1=CC=CC=C1)N</smiles> is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.
The molecule <smiles>CN[C@H](CC(=O)O)C(=O)O</smiles> is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has a role as a neurotransmitter agent. It is a D-alpha-amino acid, a D-aspartic acid derivative, an amino dicarboxylic acid and a secondary amino compound.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCO)C)=O</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). Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is a conjugate base of a guanylyl-(3'->5')-cytidine.
The molecule <smiles>CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=C(C2=C3C1C(C(=C4C3=C5C(=CC(C6=C(C=C(C2=C65)OC)[O-])=O)C[C@@]([C@H]4C(C)=O)(C)O)OC)=O)OC)[O-]</smiles> is this is compound 12 in pmid:30809363. It is also related to or classified as phenolate anion.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O</smiles> is a member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone sulfate and a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone sulfate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-42:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite.
The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1</smiles> is A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent.   It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as formamides, phenylethanolamines, secondary amino compound.
The molecule <smiles>C1CSC2(O1)C3=C(C=CC(=C3)Cl)NC2=O</smiles> is a monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has a role as an anticonvulsant. It is a monothioketal and an oxathiolane.
The molecule <smiles>C1=CC(=C(C=C1N)Cl)C(=O)O</smiles> is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is an aminobenzoic acid and a member of monochlorobenzenes.
The molecule <smiles>C[C@H]1OC2=CC3=C(C(O)=CC(O)=C3)C(O)=C2C(=O)[C@@H]1C</smiles> is A naphtho-gamma-pyrone which carries hydroxy substituents at positions C-5, C-6 and C-8 and methyl groups at C-2 and C-3. Obtained from the laccase gene deletion mutant of Villosiclava virens (anamorph: Ustilaginoidea Virens), it is a precursor of ustilaginoidins used as the raw material for hapten synthesis through diazotization and Mannich reactions followed by bioconjugation with carrier proteins for complete antigen synthesis. It is also related to or classified as phenols . It is also related to or classified as naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2</smiles> is 5alpha-androst-16-en-3alpha-ol. It has the role of pheromone. It is also related to or classified as 3alpha-sterol.
The molecule <smiles>C(CC[NH3+])C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of lysinium(2+). It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate acid of a D-lysinium(1+). It is an enantiomer of a L-lysinium(2+).