mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1nc(N)nc(NC2CC2)n1</smiles> is cyromazine. It has the role of triazine insecticide. It has the role of mouse metabolite. It is also related to or classified as triamino-1,3,5-triazine.
The molecule <smiles>C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)C/C=C/C2=CC=CC=C2</smiles> is Phenylbutenote. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@@]4([C@H]3C=C[C@]12C)C</smiles> is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.
The molecule <smiles>[O-]C(=O)c1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Nc1ccc(O)c(\C=C\C(=O)C(O)=O)c1</smiles> is (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid. Its functional parent is but-3-enoic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>[NH3+]CCCCC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of lysinium(1+). It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of drug metabolite. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as estrane conjugate, steroid sulfate oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N</smiles> is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.
The molecule <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC(C4([C@@H]2CCCCC)CC3)=O)C</smiles> is Viburspiran. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
The molecule <smiles>CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of clenbuterol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[Se--]</smiles> is selenide. It has the role of human metabolite. It is also related to or classified as elemental selenium.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O</smiles> is A N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as N-(fatty acyl)-L-serine(1-) .
The molecule <smiles>[11B]</smiles> is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl</smiles> is bay 65-1942 hydrochloride is an ATP-competitive and selective IKKb inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose.
The molecule <smiles>CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]</smiles> is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.
The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of a copper phthalocyanine-disulfonic acid. It is a conjugate base of a Luxol fast blue MBS (acid form).
The molecule <smiles>CN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has the role of local anaesthetic. It has the role of drug allergen. It is also related to or classified as piperidinecarboxamide.
The molecule <smiles>OC(=O)CC=C</smiles> is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of but-3-enoate. It is also related to or classified as butenoic acid.
The molecule <smiles>N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> is A  pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has the role of herbicide. It has the role of metabolite. It has the role of synthetic auxin.       It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, pyridinemonocarboxylic acid, aminopyridine, chloropyridine, biaryl, monochlorobenzenes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OCCC1=CC=C(OC)C=C1)C</smiles> is O-Methyltyrosol acetate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N</smiles> is A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is also related to or classified as bromoamino acid, tryptophan derivative, bromoindole, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl</smiles> is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.
The molecule <smiles>[NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of human metabolite. It is a conjugate acid of (2Z,4E)-2-aminomuconate(2-). It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid monoanion.
The molecule <smiles>Cc1cccnc1</smiles> is A methylpyridine that is pyridine substituted by a methyl group at position 3. It is also related to or classified as methylpyridine.
The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> is A C16 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. Its functional parent is hexadecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid, deuterated fatty acid.
The molecule <smiles>CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine.
The molecule <smiles>OC(=O)C(=O)C([O-])=O</smiles> is oxomalonate(1-). Its functional parent is malonate(1-). It is a conjugate acid of oxomalonate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3</smiles> is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of pyrrolidines.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> is A  santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has the role of plant metabolite. It is also related to or classified as santonin . It is also related to or classified as botanical anti-fungal agent.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the 2,3-bis-O-(geranylgeranyl)- derivative of sn-glycerol 1-phosphate. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-). It is also related to or classified as 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate .
The molecule <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C=C(O)C(=C1C)Br</smiles> is 4,6,4',6'-Tetrabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>N1=C(SC=C1)CC(C)C</smiles> is A 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has the role of pheromone. It has the role of flavouring agent. It has the role of Maillard reaction product. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C</smiles> is a sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has a role as a metabolite. It is a sesquiterpene lactone and an organic heterotricyclic compound.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7</smiles> is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a cyclopropanecarboxylate ester, a member of pyridines, an organic heterotetracyclic compound and a secondary alcohol.
The molecule <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC=C(O)C=C6)=CNC5C=CC4O</smiles> is (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid. Its functional parent is serotonin. It is also related to or classified as carboxamide . It is also related to or classified as hydroxyindoles.
The molecule <smiles>CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It derives from a benzoic acid.
The molecule <smiles>O=C(OC)CCC(=O)NCCCCCN(O)C(=O)CC(C)C</smiles> is Tenacibactin A. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@](CC[C@H]2O3)(C)O)C</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer. It is an organic heterotricyclic compound, a sesquiterpenoid, a tertiary alcohol and a cyclic ether.
The molecule <smiles>C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1</smiles> is 1,2-bis(diphenylphosphino)ethane. It has the role of allergen. It is also related to or classified as tertiary phosphine, diphosphanes.
The molecule <smiles>C(CN(CC)CC)N1C=2C(C(=NCC1=O)C3=CC=CC=C3F)=CC(=CC2)Cl</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of sedative. It has the role of GABAA receptor agonist.  It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as 1,4-benzodiazepinone, tertiary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. 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](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1</smiles> is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has the role of juvenile hormone mimic. Its functional parent is 4-phenoxyphenol. It is also related to or classified as pyridines, aromatic ether.
The molecule <smiles>CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(NC=[NH+]1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-enantiomer of histidinium(1+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinium(2+). It is a conjugate acid of a L-histidine. It is an enantiomer of a D-histidinium(1+).
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO</smiles> is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is a conjugate base of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.
The molecule <smiles>CC1=CC=CC=C1O</smiles> is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
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)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=CC=CC=C4)C</smiles> is Emestrin H. 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(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O</smiles> is a L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has a role as an epitope. It is a dicarboxylic acid monoamide, a C-nitro compound and a L-glutamine derivative. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC3CCCO3</smiles> is a beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively. It is a sulfone, a member of monochlorobenzenes, an ether, an aromatic ketone, a member of cyclohexanones, a member of oxolanes and a beta-triketone.
The molecule <smiles>CCc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has the role of uremic toxin. It has the role of human metabolite. It has the role of gut flora metabolite. Its functional parent is 4-ethylphenol. It is a conjugate acid of 4-ethylphenyl sulfate(1-). It is also related to or classified as benzenes, aryl sulfate.
The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br</smiles> is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+).
The molecule <smiles>[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O</smiles> is forosamine. It is also related to or classified as hexosamine . It is also related to or classified as tetradeoxyhexose derivative.
The molecule <smiles>N#[O+]</smiles> is A monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is also related to or classified as nitrogen oxide, monovalent inorganic cation.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.
The molecule <smiles>ClC1=C(O)C(C(=O)O[C@@H]2C(=O)C(=C[C@H]([C@H]2O)O)CO)=CC=C1</smiles> is Phomone A. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)=CC(O)=C2C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> is Chalconaringenin 2',4'-di-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC1(C)OC(=O)NC1=O</smiles> is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by a methyl and ethyl group at position 5. It is a metabolite of paramethadione. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is also related to or classified as oxazolidinone.
The molecule <smiles>CNCCCC(=O)C1=C(NC(=O)C=C1)O</smiles> is a dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. It is a dihydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 2,6-dihydroxypseudooxynicotinium(1+).