mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC/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,8Z,11Z,14Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine. It is also related to or classified as 1,2-distearoylphosphatidylethanolaminium .
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])/C(=C\\C(=O)C(=O)O)/C=C\\[O-]</smiles> is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is a conjugate base of a 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
The molecule <smiles>Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1</smiles> is 2,3,5,7-Tetrabromobenzofuro[3,2-b]pyrrole. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>COc1c(O)cc(C)c(O)c1OC</smiles> is the ubiquinol corresponding to ubiquinone-0. It is also related to or classified as ubiquinol .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of C20 sphinganine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C24 straight-chain saturated fatty acid. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of human metabolite. It has the role of Daphnia tenebrosa metabolite. It is a conjugate acid of tetracosanoate. It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CCC(CCC1=CC=CC=C1)N</smiles> is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound.
The molecule <smiles>O1C2(O)C(C3C(C4(C(CC3)CC5=C4NC=6C5=CC=CC6)C)(CC2)C)=CC(=O)C1C(O)(C)C</smiles> is 14alpha-Hydroxy-4beta-deoxypaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H](C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H](C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[Mo+4]</smiles> is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a bis(molybdopterin guanine dinucleotide)molybdenum(4-).
The molecule <smiles>Nc1ccccc1C(=O)CC(=O)C(O)=O</smiles> is 4-(2-aminophenyl)-2,4-dioxobutanoic acid. It has the role of mouse metabolite. Its functional parent is butyric acid. It is a conjugate acid of 4-(2-aminophenyl)-2,4-dioxobutanoate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 4-oxo monocarboxylic acid, dioxo monocarboxylic acid, substituted aniline, beta-diketone, aromatic ketone.
The molecule <smiles>[H][C@]1(O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1)C(O)=O</smiles> is 4-hydroxybenzoic acid 4-(6-O-sulfo)glucopyranoside. It has the role of metabolite. It is also related to or classified as L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo .
The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O</smiles> is A polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has the role of chelator. Its functional parent is BAPTA. It is also related to or classified as polyamino carboxylic acid.
The molecule <smiles>CSCCC(O)(CC(O)=O)C(O)=O</smiles> is the 2-(2-methylthioethyl) derivative of malic acid. It is a conjugate acid of 2-(2-methylthioethyl)malate(2-). It is also related to or classified as 2-(omega-methylthio)alkylmalic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>C(CCC/C=C\\CCCCCCO)CCCC(=O)[O-]</smiles> is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is an omega-hydroxy-long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-16-hydroxyhexadec-9-enoic acid.
The molecule <smiles>[C@@H](CCCNC(N)=N)(NCCC(O)=O)C(O)=O</smiles> is N(2)-(2-carboxyethyl)-L-arginine. It is also related to or classified as alpha-N-substituted L-arginine . It is also related to or classified as amino dicarboxylic acid, guanidines.
The molecule <smiles>C1C(=NOC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c(OC)cc(cc1OC)\C=C\C</smiles> is acantrifoside E. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1</smiles> is A polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has the role of chelator. Its functional parent is BAPTA. It is also related to or classified as polyamino carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 phytosphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C</smiles> is A 7-isopropyl-4-methyloxepan-2-one in which both stereocentres have R configuration. It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a 2-furoate ester.
The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is conferol, (rel)-. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O</smiles> is A polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has the role of chelator. It is also related to or classified as tetracarboxylic acid, polyamino carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. Its functional parent is C20 phytosphingosine(1+). It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is a diketone, a pentol, an antibiotic antifungal agent and an oligomycin.
The molecule <smiles>CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.
The molecule <smiles>O=C(NC(CO)(C)C)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is o-Hydroxyfinasteride. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC=C(C=C1)CS</smiles> is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene.
The molecule <smiles>C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> is (+)-dexrazoxane. It has the role of cardiovascular drug. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of chelator. It is also related to or classified as razoxane .
The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is ligupersin A. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O</smiles> is A 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate in which the two double bonds adopt E,E-configuration. It is also related to or classified as 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate .
The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has a role as a prosthetic group. It is a conjugate base of a D-pantetheine 4'-phosphate.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. 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, an ether and a secondary alcohol.
The molecule <smiles>NC(Cc1ccc(F)cc1)C(O)=O</smiles> is A phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as fluoroamino acid, phenylalanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O</smiles> is a conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has a role as an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor and an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. It derives from a (+)-conduritol B. It is an enantiomer of a 1-L-1,2-anhydro-myo-inositol.
The molecule <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C</smiles> is A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It is also related to or classified as diterpene .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It is also related to or classified as triterpene .
The molecule <smiles>[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C</smiles> is ferocaulidin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A synthetic 36-amino acid peptide consisting of  N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has the role of HIV fusion inhibitor. It is also related to or classified as polypeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. Its functional parent is (S)-malic acid. It is a conjugate acid of (S)-malyl N-acetyl-alpha-D-glucosaminide(2-). It is also related to or classified as N-acetyl-alpha-D-glucosaminide .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)CO</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>C[C@H](N)C([O-])=O</smiles> is the L-enantiomer of alaninate. It has the role of fundamental metabolite. It is also related to or classified as alaninate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=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 arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-CoA(4-).
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 anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from an ursolic acid. It derives from a hydride of an ursane.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@@H](O)C2(C)C</smiles> is ferilin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is also related to or classified as hydroxybenzoate.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(Cc1ccccc1)N(C)CC#C</smiles> is selegiline. It is also related to or classified as tertiary amine .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as phenethylamine alkaloid.
The molecule <smiles>CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid.
The molecule <smiles>CCCCC/C=C\\CC(=O)C/C=C/C=C/[C@@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a leukotriene, a glutathione derivative, an organic sulfide, a tricarboxylic acid, a ketone and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-12-oxoleukotriene C4(2-).
The molecule <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O</smiles> is 4-O-beta-D-glucosyl-4-coumaric acid. Its functional parent is 4-coumaric acid. It is a conjugate acid of 4-O-beta-D-glucosyl-4-coumarate. It is also related to or classified as glucosyl hydroxycinnamic acid, olefinic compound.
The molecule <smiles>OCCOCCOCCO</smiles> is A poly(ethylene glycol) that is octane-1,8-diol in which the carbon atoms at positions 3 and 6 have been replaced by oxygen atoms. It has the role of plasticiser. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as poly(ethylene glycol) .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]</smiles> is conferoside. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>[Se++]</smiles> is the selenium ion with two positive charges. It is also related to or classified as monoatomic dication . It is also related to or classified as selenium ion.
The molecule <smiles>CSCCCC(=O)C(O)=O</smiles> is 5-methylthio-2-oxopentanoic acid. It is a conjugate acid of 5-methylthio-2-oxopentanoate. It is also related to or classified as omega-(methylthio)-2-oxocarboxylic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)I</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate.
The molecule <smiles>C=CCSSCC=C</smiles> is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as organic disulfide .
The molecule <smiles>C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCC/C=C/C=C/C2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O</smiles> is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has the role of EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as monoiodotyrosine, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@]12CC=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is feselol. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organic phosphoramidate, nucleotide-amino acid.
The molecule <smiles>O(C1=C(O)C=C(O)C=C1)C</smiles> is 4-methoxybenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.