mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=12C=CC(=CC1N=C(N2)NC(OC)=O)SCCCO</smiles> is A member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has the role of drug metabolite. Its functional parent is albendazole. It is also related to or classified as primary alcohol . It is also related to or classified as benzimidazoles, carbamate ester, aryl sulfide.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O</smiles> is a dipeptide formed from L-alanyl and L-threonine residues. It has a role as a metabolite. It is a tautomer of an Ala-Thr zwitterion.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(=C[NH+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> is major species at pH 7.3. It is also related to or classified as methyl ester .   It is also related to or classified as acetate ester . It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>O(C=1C=2C(C(OC(=O)CCC(O)=O)=CC1C)=CC=CC2)C(=O)CCC(O)=O</smiles> is Menadiol disuccinate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C1C=C2C(C3C(C4C([C@](O)(C#C)CC4)(C)CC3)CC2)(C)CC1CO</smiles> is (1R)-1-ethynyl-1-hydroxy-8-(hydroxymethyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=CC(=C1)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O</smiles> is a tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin F1(1-).
The molecule <smiles>CC1(C)CC(CBr)C(=O)O1</smiles> is A butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound . It is also related to or classified as butan-4-olide.
The molecule <smiles>CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O</smiles> is Streptomyces coelicolor calcium-dependent antibiotic CDA4b. It has the role of calcium-dependent antibiotics. It is also related to or classified as polypeptide .
The molecule <smiles>O=C(N)C=1N=CNC1/N=N/N(CO)C</smiles> is 4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
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-[(3R,9S,10S)-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12</smiles> is A phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has the role of sedative. It has the role of antiemetic. It is also related to or classified as piperidines, phenothiazines.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H](CC1=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C/C=C\\CCCC(=O)[O-])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGJ2-S-glutathione conjugate.
The molecule <smiles>C=1C=CC=C2C1NC(=N2)NC([O-])=O</smiles> is major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as benzimidazoles.
The molecule <smiles>S=C=S</smiles> is carbon disulfide. It is also related to or classified as organosulfur compound, one-carbon compound.
The molecule <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCC(O)CC4)C=C2)C=C1</smiles> is 1-(4-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium. It is also related to or classified as lactam . It is also related to or classified as tetrazoles.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C(=O)O)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M17. It is also related to or classified as cyclosporin A derivative, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C(COCCOCCO)O</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 a role as a plasticiser. It is a poly(ethylene glycol), a diol and a primary alcohol.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> is Gibberellin A32. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4C(O)CCCC4)C=C2)C=C1</smiles> is 1-(2-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium. It is also related to or classified as lactam . It is also related to or classified as tetrazoles.
The molecule <smiles>COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is also related to or classified as organochlorine compound . It is also related to or classified as phenothiazines, N-alkylpiperazine.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M8.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclosporin A derivative, oxolanes.
The molecule <smiles>C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene.
The molecule <smiles>O=C(N)C(CC(C)C(O)=O)CC</smiles> is Acrylamide-sodium acrylate resin. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> is 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OCC[N+](C)(C)C</smiles> is an acylcholine in which the acyl group specified is sinapoyl. It has the role of antioxidant. It has the role of photosynthetic electron-transport chain inhibitor. It has the role of plant metabolite. Its functional parent is trans-sinapic acid. It is also related to or classified as acylcholine .
The molecule <smiles>ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)N</smiles> is 2-amino-4-chloro-5-sulfamoylbenzoic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
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)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CC=O)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M18.  It is also related to or classified as aldehyde . It is also related to or classified as cyclosporin A derivative, oxolanes.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP.
The molecule <smiles>O=C1N(C2(C(=O)OC2COC)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> is Triedimycin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(O)[C@H]1OC([N+]=2C=NN(C2)CC3=CC(=CC(=C3)C(C#N)(C)C)C(C#N)(C)C)[C@H](O)[C@H]([C@@H]1O)O</smiles> is 1-{[3,5-bis(1-cyano-1-methylethyl)phenyl]methyl}-4-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,4lambda5-triazol-4-ylium. Its functional parent is anastrozole. It is also related to or classified as triazoles.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M17. It is also related to or classified as cyclosporin A derivative, oxolanes.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)C(=O)[O-])O)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid.
The molecule <smiles>O=C1NCC(C=CC=CC=CC=CC=CC(C=2C(C=CC=CC=C1)(CC(=O)C2O)C)=O)C</smiles> is Piceamycin. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C</smiles> is the anhydrous form of the hydrochloride salt of lidocaine. It has the role of local anaesthetic. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>F[C@@]12C(=O)C[C@]3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> is (1S,9aS,9bR,11aS)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as tosylate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)CC)=O)C(C)C(=O)O)=O</smiles> is A homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has the role of calcium-dependent antibiotics. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as homodetic cyclic peptide, lipopeptide.
The molecule <smiles>COC1=C(C(=C(C2=C1C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC)OC)OC</smiles> is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has a role as a plant metabolite. It is a member of benzodioxoles and a member of 7-methoxyisoflavones.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is amygdalin. It has the role of plant metabolite. Its functional parent is prunasin.  It is also related to or classified as gentiobioside . It is also related to or classified as cyanogenic glycoside, disaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(C(CC(OCCC2=CC(O)=C(O)C=C2)=O)C(=C1)C(OC)=O)C=O)C</smiles> is 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>F[C@@]12C3(C(C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)CC(=O)CC3)C</smiles> is (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-dodecahydrocyclopenta[a]phenanthren-7-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[NH2+]CCCC(=O)C1=CN=CC=C1</smiles> is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.
The molecule <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)C)=O)C(C)C(=O)O)=O</smiles> is A homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has the role of calcium-dependent antibiotics. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as homodetic cyclic peptide, lipopeptide.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)[O-])O</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
The molecule <smiles>COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, arenesulfonate ester.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(C(O)C(=O)C3C(O)=C2)C4=CC=C(OC)C=C4)CO</smiles> is Dihydroprudomenin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)C([H])=C([H])CCCCCCCCCCCCC</smiles> is A hexadecenal that carries a double bond at position 2. It is also related to or classified as n-alk-2-enal . It is also related to or classified as hexadecenal.
The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CC(C=4C2(CCC(C4)=O)C)O)C</smiles> is (1S,9bR)-9b-fluoro-1,5-dihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has the role of drug metabolite. Its functional parent is cyclosporin A metabolite M17. Its functional parent is cyclosporin A metabolite M21. It is also related to or classified as primary allylic alcohol . It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine.
The molecule <smiles>O=C(O)C(=C(C)C)CCC(=O)OC</smiles> is Pentanedioic acid 2-(1-methylethylidene)-5-methyl ester. It is also related to or classified as methyl-branched fatty acid.
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)CC3=CC=C(C=C3)OC</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=O)CCC(N)C(O)=O</smiles> is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has the role of biomarker. It has the role of human metabolite. It is also related to or classified as methionine derivative.
The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4C2(CCC(C4)=O)C)C</smiles> is (9R,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COc1ccccc1OC</smiles> is A dimethoxybenzene with the methoxy groups at ortho-positions. It has the role of plant metabolite. It is also related to or classified as dimethoxybenzene.
The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has the role of drug metabolite. It is also related to or classified as cyclosporin A derivative.
The molecule <smiles>C(CN)CN</smiles> is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium.
The molecule <smiles>[C@@H]1(O[C@@H]2[C@H](C(=O)[C@H](C(O[C@@H]([C@@]3([C@H](NC(=O)O3)[C@H](C(=O)[C@H](C)C[C@]2(OCC(=C(C4=CC5=C(N=C4)C=CC=C5)[H])[H])C)C)C)CC)=O)C)C)O[C@@H](C[C@@H]([C@H]1O)N(C)C)C</smiles> is A macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It is also related to or classified as macrolide antibiotic, quinolines, monosaccharide derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O</smiles> is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
The molecule <smiles>F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> is (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
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-[(3R,9R,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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)CC(COS(C)(=O)=O)C(=O)O1</smiles> is A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as methanesulfonate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>C(CC(=O)[O-])C(CC(=O)C(=O)[O-])O</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. It derives from a pimelate(2-). It is a conjugate base of a 4-hydroxy-2-oxoheptanedioic acid. It is a tautomer of a 2,4-dihydroxyhept-2-enedioate.