mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)(C(CC4)=O)C)[H])[H])[H])C)=O)O</smiles> is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. Its functional parent is androst-4-ene-3,17-dione. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid, 1-hydroxy steroid.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N</smiles> is a member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has a role as a metabolite. It is a member of guanidines, a member of benzofurans, a dicarboxylic acid diamide, a member of phenols and an aromatic ether. It derives from a feruloylagmatine and a p-coumaroylagmatine.
The molecule <smiles>CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a primary alcohol.
The molecule <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Rhamnetin 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> is A 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. Its functional parent is alpha-D-glucose. It is also related to or classified as 3-amino-3-deoxy-D-glucopyranose .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O</smiles> is Napyradiomycin B2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCCO)CCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 20-HETrE.
The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](OC5OC(C(O)C(O)C5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> is Taurolithocholic acid 3-glucuronide. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>NC(=O)OCC(COC(N)=O)c1ccccc1</smiles> is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has the role of anticonvulsant. It has the role of neuroprotective agent. It is also related to or classified as carbamate ester.
The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(CO)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A 39 amino acid porcine cathelicidin that is rich in proline and arginine residues. It plays a pivotal role in the innate immune defence of the pig against infections and exhibits antimicrobial and immunomodulatory activities. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of immunomodulator. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of mammalian metabolite. It is also related to or classified as cathelicidin.
The molecule <smiles>O=C1N(C=2C=CC=CC2[C@@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> is Anthcolorin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin K. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.
The molecule <smiles>CC(C)(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)O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA.
The molecule <smiles>OC1=CC2=C(C[NH2+]CC2)C=C1O</smiles> is A secondary ammonium ion that is the conjugate acid of  norsalsolinol arising from the protonation of the amino group; major species at pH 7.3. It is a conjugate acid of norsalsolinol. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; 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 rhamnonate, carbohydrate acid anion.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has the role of plant metabolite. It is a conjugate acid of gibberellin A53(2-). It is also related to or classified as C20-gibberellin, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a H1-receptor antagonist, a second generation antipsychotic, a serotonergic agonist and a prodrug. It is a dodecanoate ester, a quinolone, a dichlorobenzene, a N-arylpiperazine, a N-alkylpiperazine, an aromatic ether and a delta-lactam.
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)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3S,9R,10S)-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C(=O)Nc1cccc(c1)C(O)=O</smiles> is 3-(oxaloamino)benzoic acid. Its functional parent is 3-aminobenzoic acid. It is also related to or classified as (oxaloamino)benzoic acid.
The molecule <smiles>C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O</smiles> is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine It has a role as a human metabolite and a mouse metabolite. It is a quaternary ammonium ion and a N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
The molecule <smiles>C(C[C@@H](C(=O)N)N)CN=C(N)N</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+).
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid having androsterone as the steroid component. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is androsterone. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](OC)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Brocazine A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C([C@@H](C(=O)O)N)OC(=O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and an algal metabolite. It is a conjugate acid of an 11(R)-HEPE(1-).
The molecule <smiles>[O-][Mn](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.
The molecule <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2.[Cl-]</smiles> is an organic chloride salt of trospium. It is an antispasmodic drug used for the treatment of overactive bladder. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
The molecule <smiles>OC1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11-Hydroxyandrostenedione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O[Bi]1OC(=O)c2ccccc2O1</smiles> is A bismuth salt of salicylic acid. It is also related to or classified as salicylates, bismuth coordination entity.
The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)OC)O)O</smiles> is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols, an aromatic ether and a heptaketide.
The molecule <smiles>[H]C(=O)\C=C\[C@@H](O)CCCCC</smiles> is the S stereoisomer of (E)-4-hydroxynon-2-enal. It is also related to or classified as (E)-4-hydroxynon-2-enal .
The molecule <smiles>C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of cyclobutanes that is cyclobutane in which a hydrogen at positions 1 and 2 is replaced by a phenyl group. It is also related to or classified as cyclobutanes, benzenes.
The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A deoxygalactonolactone with the hydroxy group at position 6 replaced by hydrogen. It is also related to or classified as deoxygalactonolactone.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin J. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>ClC1=CC=2N(CCC2C=C1C)C(=O)NC=3C=CC(OC4=C(N=CC=C4)C)=NC3[H].Cl[H].Cl[H]</smiles> is 6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide;dihydrochloride. It has the role of receptor modulator. It is also related to or classified as pyridine . It is also related to or classified as indole alkaloid, organic molecular entity.
The molecule <smiles>C1CSSC1CCCCC(=O)N</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It derives from a lipoic acid.
The molecule <smiles>C(=O)(C(F)(F)F)C(F)(F)F</smiles> is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.
The molecule <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> is alpha-hexachlorocyclohexane. It has the role of persistent organic pollutant. It is also related to or classified as hexachlorocyclohexane .
The molecule <smiles>CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is acrinathrin. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is diphenyl ether. It is also related to or classified as organofluorine compound . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.
The molecule <smiles>CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has the role of metabolite. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O</smiles> is anion of 1D-myo-inositol 1,2-cyclic phosphate. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)NC(=O)C)O)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\C</smiles> is A beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is also related to or classified as secondary allylic alcohol .   It is also related to or classified as enone . It is also related to or classified as monoterpenoid, alicyclic ketone, beta-hydroxy ketone.
The molecule <smiles>CC(=O)[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O</smiles> is a ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).
The molecule <smiles>CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1</smiles> is A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is heptanoic acid. It is a conjugate acid of atorvastatin(1-).    It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrroles, dihydroxy monocarboxylic acid, aromatic amide, statin (synthetic).
The molecule <smiles>O=C1C2=C(O)C=3C(=O)C=C(OC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> is Paramagnetoquinone B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O</smiles> is 13,14-dihydroxy-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>OC(=O)CCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has the role of Escherichia coli metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of pimelate. It is a conjugate acid of pimelate(1-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. It is a phosphatidylcholine O-42:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
The molecule <smiles>C1[C@H](N=C(N1)N)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
The molecule <smiles>OC(=O)C1CCN1</smiles> is an  azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has the role of teratogenic agent. It has the role of plant metabolite. It is also related to or classified as amino acid, azetidinecarboxylic acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a Delta(7)-sterol.
The molecule <smiles>[O-]c1c2ccoc2cc2oc(=O)ccc12</smiles> is A phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol.
The molecule <smiles>CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O</smiles> is A nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has the role of anticonvulsant. It has the role of sedative. It has the role of GABA modulator. It has the role of antispasmodic drug. Its functional parent is nitrazepam. It is also related to or classified as 1,4-benzodiazepinone, C-nitro compound.
The molecule <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\CC</smiles> is A beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is also related to or classified as secondary allylic alcohol .   It is also related to or classified as enone . It is also related to or classified as monoterpenoid, alicyclic ketone, beta-hydroxy ketone.
The molecule <smiles>C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is a conjugate acid of (R)-SKF 38393. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O</smiles> is A member of the class of benzocycloheptapyridines that is 5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one substituted by 1-methyl-1H-pyrazol-4-yl and [{[(2R)-1,4-dioxan-2-yl]methyl}(methyl)sulfamoyl]amino groups at positions 3 and 7, respectively. It is a novel ATP-competitive multi-targeted inhibitor of activated c-Met (IC50 = 2.5 nM). It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of c-Met tyrosine kinase inhibitor. It is also related to or classified as pyrazoles, dioxanes, benzocycloheptapyridine, sulfamides.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> is Skeletocutin I. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-).