mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CCC(CC1)C(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43</smiles> is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid.
The molecule <smiles>CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O</smiles> is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is also related to or classified as magnesium porphyrin.
The molecule <smiles>N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C</smiles> is product of reaction described in DOI:10.1016/S0040-4039(00)96715-7. It is also related to or classified as dibenzazecine alkaloid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.
The molecule <smiles>COC(=O)CNC(=O)C(=O)OC</smiles> is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.
The molecule <smiles>[N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C</smiles> is (S)-cis-N-methyltetrahydrothalifendine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine .  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2.
The molecule <smiles>C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.
The molecule <smiles>Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent. It has the role of antidepressant. It has the role of serotonergic drug. It has the role of serotonergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>N#CC([H])([H])[H]</smiles> is acetonitrile-d3. It has the role of NMR solvent. It is also related to or classified as deuterated compound.
The molecule <smiles>O1C=2C3=C(C(O)=C1C4=CC(OC)=C(O)C(OC)=C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5</smiles> is Pigment A aglycone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenoxy]-2-oxanecarboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as isoflavonoid.
The molecule <smiles>Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has the role of explosive. It has the role of fungal xenobiotic metabolite. It is also related to or classified as amino-nitrotoluene.
The molecule <smiles>S(OCC1OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(6''-sulfoglucopyranoside). It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C=CC=O</smiles> is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.
The molecule <smiles>O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)COC(=O)C)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is reticuline(1+). It is a conjugate acid of reticuline. It is also related to or classified as organic cation, ammonium ion derivative.
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,9S,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>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O</smiles> is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-).
The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)C2=C(C=C3C(=CC(=O)C=C3O2)O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of malvidin; major species at pH 7.3. It is a conjugate base of a malvidin.
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8R,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> is (1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O</smiles> is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate.
The molecule <smiles>CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> is A  secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as toluenes, aromatic ether, secondary amino compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC</smiles> is N-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-spiro[indole-3,2'-oxolane]yl]methyl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> is 2''-(6-Acetylglucosyl)astragalin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=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)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
The molecule <smiles>O=C1C=CN(C(=O)N1)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> is 4'-uridylylamikacin(3+). Its functional parent is amikacin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COC1=C(OC)C=C2C[NH2+]CCC2=C1</smiles> is A secondary ammonium ion that is the conjugate acid of heliamine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of heliamine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O</smiles> is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O</smiles> is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA.
The molecule <smiles>CC(=O)SC(CCS)CCCCC(N)=O</smiles> is S(6)-acetyldihydrolipoamide. It has the role of human metabolite. It is also related to or classified as S-substituted dihydrolipoamide.
The molecule <smiles>[C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H]</smiles> is (S)-cis-N-methyltetrahydropalmatine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine .   It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic heterotetracyclic compound, berberine alkaloid.
The molecule <smiles>CCCCCCCCC/C=C/C(=O)O</smiles> is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC[C@@H](C1=C(NC(=O)C=C1)C)O</smiles> is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol.
The molecule <smiles>C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O.Cl</smiles> is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+).
The molecule <smiles>C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is a conjugate acid of clomipramine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@]5(O[C@@H](C4(C)C)CC5)C)=O)C</smiles> is Napyradiomycin CNQ525.510B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C</smiles> is (11R)-19-oxocarlactone. Its functional parent is (11R)-carlactone. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic acetal.
The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+]</smiles> is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C</smiles> is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CCN</smiles> is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a beta-alanine derivative.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C</smiles> is (11R)-19-hydroxycarlactone. Its functional parent is (11R)-carlactone. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic acetal.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.
The molecule <smiles>[O-]Cl.[Na+]</smiles> is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/24:0).
The molecule <smiles>OC1C(O)c2ccccc2-c2ccccc12</smiles> is 9,10-dihydrophenanthrene-9,10-diol. Its functional parent is phenanthrene-9,10-diol. It is also related to or classified as dihydrophenanthrenediol.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C\C=C\C=C\COC(C)=O</smiles> is A 2,4-hexadienyl acetate that has two trans double bonds at positions 2 and 4. It has the role of pheromone. It has the role of animal metabolite. Its functional parent is (2E,4E)-2,4-hexadien-1-ol. It is also related to or classified as 2,4-hexadienyl acetate .
The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COCC(=O)CO</smiles> is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. Its functional parent is acetone. Its functional parent is dihydroxyacetone. It is also related to or classified as O-alkylglycerone .
The molecule <smiles>C(O)C(COCC)=O</smiles> is an O-alkylglycerone that is the mono-ethyl ether of 1,3-dihydroxyacetone. It is also related to or classified as O-alkylglycerone .
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)CC(C(=O)O)N</smiles> is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite.
The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1E,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has the role of metabolite. Its functional parent is nuatigenin. Its functional parent is avenacoside A. It is also related to or classified as beta-D-glucoside . It is also related to or classified as steroid saponin, tetrasaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O</smiles> is A peptide cation that is the conjugate acid of argipressin, arising from the protonation of the N-terminal amino group and the guanidino group; major species at pH 7.3. It is a conjugate acid of argipressin. It is also related to or classified as peptide cation.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane.
The molecule <smiles>C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\\C(=O)O</smiles> is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It contains a clemastine.
The molecule <smiles>[H]C(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2NC(=O)C)C(OCCCCCN)OC1C</smiles> is an amino disaccharide that is 2-acetamido-2,6-dideoxy-beta-D-glucopyranose linked 1->2 to a 5-aminopentyl 4,6-dideoxy-4-formamido-beta-D-glucopyranoside residue. It has the role of epitope.    It is also related to or classified as N-formylderivative . It is also related to or classified as acetamides, amino disaccharide, primary amino compound.
The molecule <smiles>C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4</smiles> is [(4R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.