mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is heptadecanoic acid. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as sphingomyelin 34:1 .
The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3</smiles> is Benthamitin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is methyl 4alpha-methylergost-8,24(28)-diene-3,11-dion-26-oate. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H](CO)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol.
The molecule <smiles>C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)O</smiles> is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol.
The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> is the 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594. It is also related to or classified as Alexa Fluor 594.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> is A dimethoxyflavone that is the 6,4'-dimethyl ether derivative of  scutellarein. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br</smiles> is 2-bromo-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N</smiles> is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid.
The molecule <smiles>C1CCNC(C1)C(=O)O</smiles> is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.
The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC</smiles> is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> is Dihydroformononetin 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is Ergosterol D. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@]4(C=C)O)O</smiles> is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.
The molecule <smiles>C1CC(C=C1)CCCCCCCCCCC(=O)O</smiles> is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid.
The molecule <smiles>CC(C)CCCCCCCCCCC/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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.
The molecule <smiles>[H]C(C=C([H])C(O)=O)=CC([O-])=O</smiles> is 5-carboxypenta-2,4-dienoate. It is a conjugate acid of muconate. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>OC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. Its functional parent is glutarate(2-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as 2-hydroxyglutarate.
The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C</smiles> is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has the role of plant metabolite. It is a conjugate acid of abietate. It is also related to or classified as monocarboxylic acid, abietane diterpenoid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC(O)=O</smiles> is A cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. Its functional parent is 2-hexenedioic acid. It is a conjugate acid of (Z)-2,3-dehydroadipyl-CoA(5-).  It is also related to or classified as cis-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> is the (Z)-isomer of PUGNAc. It has the role of EC 3.2.1.52 (beta-N-acetylhexosaminidase) inhibitor. It has the role of cardioprotective agent. It is also related to or classified as PUGNAc .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite.
The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> is (2S,3S)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.
The molecule <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC</smiles> is Agehoustin B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is methyl antcinate H. It has the role of metabolite. It is also related to or classified as cholanoid.
The molecule <smiles>C1[C@H]2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2</smiles> is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl).
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine. Its functional parent is N-acetyl-alpha-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).
The molecule <smiles>CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of pyrrolidin-2-ones and a 7-hydroxyflavonol.
The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is ferriheme b carrying an overall charge of -1, caused by loss of a proton from each of the two carboxy groups. It is also related to or classified as heme b .
The molecule <smiles>CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O</smiles> is A methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is also related to or classified as N-methyl-L-alpha-amino acid, L-tryptophan derivative.
The molecule <smiles>[C@@H]1(N2C=3N=C(NC(=O)C3N=C2)N)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> is A modified GTP nucleotide lacks a hydroxyl group at the 3' carbon of the ribose moiety; major microspecies at pH 7.3. Its functional parent is GTP(4-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](N)[C@@H](O)C1=CC=CC=C1</smiles> is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2R-stereoisomer). It is also related to or classified as amphetamines, phenethylamine alkaloid.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(C1)C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4R)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)CC2=CC=CS2</smiles> is 1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid phosphate. It has a role as an Escherichia coli metabolite. It derives from a D-galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-).
The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 3,5,6,7,3',4',5'-Heptamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is antcin K. It has the role of metabolite. It is also related to or classified as bile acid.
The molecule <smiles>CCCC(=O)OP(=O)([O-])[O-]</smiles> is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a butanoyl dihydrogen phosphate.
The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO)CC</smiles> is A HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as HPETE anion.
The molecule <smiles>[H][C@@](C)(CCC(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. Its functional parent is coenzyme A. Its functional parent is deoxycholic acid. It is a conjugate acid of deoxycholoyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CC(CN(CC(C)O)N=O)O</smiles> is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a secondary alcohol and a diol.
The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CSCCO)CC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
The molecule <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O.[Na+]</smiles> is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has the role of surfactant. It is also related to or classified as organic sodium salt.
The molecule <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12</smiles> is A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has the role of metabolite. Its functional parent is orlandin. It is also related to or classified as 8,8'-bicoumarins.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of Ins-1-P-Cer(d18:0/2-OH-26:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>C1[C@@]2([N+]3(CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[O-])[H]</smiles> is A tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has the role of plant metabolite. Its functional parent is strychnine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O)/C=C\\3/C(=C(C(=O)N3)C)C=C</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is A  glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen. It has the role of hapten. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>[O-]S(=O)(=O)c1ccccc1</smiles> is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is also related to or classified as benzenesulfonates .
The molecule <smiles>CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\\C)\\C)[C@@H](C)O)\\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\\C</smiles> is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has the role of hapten. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O</smiles> is a ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the 8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has a role as a neuroprotective agent, a platelet-activating factor receptor antagonist and an antineoplastic agent. It is a diterpene lactone and a ginkgolide.
The molecule <smiles>[O-]S(=O)(=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has the role of hapten. Its functional parent is benzenesulfonate. It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>CC(=O)OC1=CC=CC(=C1)O</smiles> is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-(2-hydroxytetracosanoyl)sphinganine. It is a conjugate acid of Ins-1-P-Cer(d18:0/2-OH-24:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2</smiles> is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O</smiles> is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine.
The molecule <smiles>O[As]([O-])(=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has the role of hapten. Its functional parent is phenylarsonate(1-). It is also related to or classified as aromatic diazonium ion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA.