mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Ce+3]</smiles> is cerium(3+). It has the role of cofactor.  It is also related to or classified as monoatomic trication . It is also related to or classified as cerium cation, elemental cerium.
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=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</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyphytanoyl-CoA. It has the role of human metabolite. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a disaccharide derivative, a cinnamate ester and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
The molecule <smiles>[Ce+4]</smiles> is cerium(4+).  It is also related to or classified as monoatomic tetracation . It is also related to or classified as cerium cation, elemental cerium.
The molecule <smiles>[Cl-].ClC1=CC=C(C=C1)C(N1C=C[N+](CC(OCC2=C(Cl)C=C(Cl)C=C2)C2=CC=C(Cl)C=C2Cl)=C1)C1=CC=C(Cl)C=C1</smiles> is the organic choride salt of calmidazolium. It has the role of calmodulin antagonist. It has the role of apoptosis inducer. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
The molecule <smiles>[H]C(CCCCCCCCCCC)=C([H])C(O)=O</smiles> is A tetradecenoic acid having its double bond in the 2-position. It is also related to or classified as tetradecenoic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C(O)C1</smiles> is Hexahydroxy-flavone (myricetin) pentoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@H](CC(=C)C(O)=O)C(O)=O</smiles> is 4-methylene-D-glutamic acid. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as 4-methyleneglutamic acid .
The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O</smiles> is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has a role as a non-steroidal anti-inflammatory drug, an antiinfective agent, a gastrointestinal drug, an EC 2.5.1.18 (glutathione transferase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridines and a member of azobenzenes. It derives from a sulfanilamide.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(CC)=C([H])CCCCCCCCCC(O)=O</smiles> is A tetradecenoic acid having its double bond in the 11-position. It is also related to or classified as tetradecenoic acid .
The molecule <smiles>O=C/C=C/[C@@H](COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as organic anionic group.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid. It is a tautomer of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>OCC1OC2SC(=NCC)NC2C(O)C1O</smiles> is Thiamet G. It has the role of EC 3.2.1.* (glycosidase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C</smiles> is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has a role as an antimalarial, a leprostatic drug, an antiinfective agent and an anti-inflammatory drug. It is a sulfone and a substituted aniline. It derives from a diphenyl sulfone.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Sr+]</smiles> is strontium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as strontium cation.
The molecule <smiles>CC1C(=O)NCC(=O)N1</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has a role as a Penicillium metabolite.
The molecule <smiles>OC(=O)CC1CCCCC1</smiles> is A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent. Its functional parent is acetic acid. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(N(O)CCCCC[NH3+])(=O)CCC(NCCCCCN(C(=O)CCC(NCCCCCN(C(=O)C)O)=O)O)=O</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of desferrioxamine B; major species at pH 7.3. It is a conjugate acid of desferrioxamine B. It is also related to or classified as primary aliphatic ammonium ion .
The molecule <smiles>C1CC(N=C1)C(=O)O</smiles> is a 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of a 1-pyrroline-5-carboxylate.
The molecule <smiles>CN1CCc2ccccc2C1Cc1ccccc1</smiles> is A benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is also related to or classified as benzyltetrahydroisoquinoline.
The molecule <smiles>C1=2C(=CNC1=CC=CC2)C\C(\[S-])=N\OS([O-])(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as (Z)-phenyl-N-(sulfonatooxy)methanimidothioate . It is also related to or classified as indoles.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C</smiles> is A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution. It is also related to or classified as flavin .
The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-).
The molecule <smiles>Oc1cccc(c1)C1CC(=O)c2ccccc2O1</smiles> is A monohydroxyflavanone in which the hydroxy group is located at position 3'. It has the role of metabolite. It is also related to or classified as monohydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>N[C@@H](CC1=CC=C(OP(O)(O)=O)C(O)=C1)C(O)=O</smiles> is an L-tyrosine derivative that is L-dopa in which the hydroxy group at position 4' is replaced by a phosphonooxy group. It is a water-soluble prodrug of levodopa which is used for the treatment of Parkinson's disease. It has the role of antiparkinson drug. It has the role of prodrug. Its functional parent is L-dopa. It is also related to or classified as O-phosphoamino acid, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCC(=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</smiles> is A saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O</smiles> is a monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a monohydroxyflavone and a member of flavonols. It is a conjugate acid of a flavonol(1-).
The molecule <smiles>[NH3+][C@@H](CCCCNN[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydrazines . It is also related to or classified as amino-acid derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC[C@H](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 (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
The molecule <smiles>CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O</smiles> is an acridone derivative with formula C19H19NO5. It is isolated from the roots of Ruta graveolens and Thamnosma rhodesica. It has the role of antileishmanial agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as alkaloid . It is also related to or classified as tertiary alcohol . It is also related to or classified as triol, cyclic ether, organic heterotetracyclic compound, acridone derivatives.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-hexadecenoyloxy]octadecanoic acid.
The molecule <smiles>COS(=O)(=O)OC</smiles> is the dimethyl ester of sulfuric acid. It has the role of alkylating agent. It has the role of immunosuppressive agent. It is also related to or classified as alkyl sulfate.
The molecule <smiles>[H]C(=O)\C=C/CCCCC</smiles> is the (Z)-isomer of oct-2-enal. It has the role of plant metabolite. It is also related to or classified as oct-2-enal .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-phenylalaninamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a monocarboxylic acid, a primary amino compound, an epoxide and a dicarboxylic acid monoamide.
The molecule <smiles>OC(=O)CC(=O)\C=C\C(O)=O</smiles> is fumarylacetic acid. It is a conjugate acid of fumarylacetate. It is also related to or classified as 4-oxohex-2-enedioic acid .
The molecule <smiles>CCC(C)C(O)=O</smiles> is A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has the role of bacterial metabolite. It has the role of human metabolite. It is a conjugate acid of 2-methylbutyrate. It is also related to or classified as methylbutyric acid.
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy to the amino group of Ala-Ala; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCCN2C=CC(=CN=O)C=C2</smiles> is trimedoxime bromide. It has the role of cholinesterase reactivator. It has the role of antidote to organophosphate poisoning. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)N</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+).
The molecule <smiles>FC=1C=CC=CC1NC2=NC3=NON=C3N=C2NC=4C=CC=CC4F</smiles> is an organic heterobicyclic compound that is [1,2,5]oxadiazolo[3,4-b]pyrazine substituted by (2-fluorophenyl)amino groups at positions 5 and 6. It is a mitochondrial protonophore uncoupler that is a potential treatment for obesity and sepsis. It has the role of geroprotector. It has the role of renoprotective agent. It has the role of antiparasitic agent. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of anti-obesity agent.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as organic heterobicyclic compound, substituted aniline, secondary amino compound.
The molecule <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3S,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</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 phenolate anion.
The molecule <smiles>OC1=CC=C2NC=C(CC(=O)C([O-])=O)C2=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(5-hydroxyindol-3-yl)pyruvic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Fe+3]</smiles> is an organic sodium salt composed of iron(3+), sodium and 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate ions in a 1:1:3 ratio. Used to stain collagen and animal tissue. It has a role as a histological dye. It is an organic sodium salt and an iron coordination entity. It contains a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.
The molecule <smiles>COCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=[NH+]C=C1C=CN(C=C1)COCN2C=CC(C=C2)=C[NH+]=O</smiles> is obidoxime. It has the role of cholinesterase reactivator. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)CO)[H])[H]</smiles> is 18-hydroxy-11-deoxycortisol.   It is also related to or classified as 3-oxo steroid . It is also related to or classified as deoxycortisol, 18-hydroxy steroid.
The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O</smiles> is a synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has a role as an androgen. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an estrane.
The molecule <smiles>[Gd++]</smiles> is gadolinium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as gadolinium cation, divalent metal cation, elemental gadolinium.
The molecule <smiles>S([O-])(=O)(=O)CCC[Si](C)(C)C.[Na+]</smiles> is 1-Propanesulfonic acid, 3-(trimethylsilyl)- (sodium salt). It has the role of NMR chemical shift reference compound. It is also related to or classified as organosulfonic acid .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O</smiles> is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate.
The molecule <smiles>CC(=C)C(CCC(C)=O)CC(O)=O</smiles> is A 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. Its functional parent is heptanoic acid. It is a conjugate acid of 3-isopropenyl-6-oxoheptanoate. It is also related to or classified as 6-oxo monocarboxylic acid.
The molecule <smiles>C[C@@](CC1=CC=C(OP(O)(O)=O)C(O)=C1)(NN)C(O)=O</smiles> is an L-tyrosine derivative that is carbidopa in which the hydroxy group at position 4' is replaced by a phosphonooxy group. It is a water-soluble prodrug of carbidopa which is used for the treatment of Parkinson's disease. It has the role of antiparkinson drug. It has the role of prodrug. Its functional parent is carbidopa (anhydrous). It is also related to or classified as O-phosphoamino acid, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC1=CNC2=C(O)C=CC(O)=C2C1=O</smiles> is A quinolone that is quinolin-4(1H)-one substituted by hydroxy groups at positions 3, 5, and 8. It is isolated from the sponge Aplysina aerophoba. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as quinolone, hydroxyquinoline.
The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.
The molecule <smiles>BrC1=CC=2NC=C(CC3NC(=O)[C@H](NC3=O)CCCN=C(N)N)C2C=C1</smiles> is diketopiperazine Trp-Arg present in the deep-sea sponge Geodia barretti. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCC(CC(=O)[O-])=O)CCCC</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 3-oxo fatty acid anion .
The molecule <smiles>C[C@@]12CC[C@@H](C[C@H]1O)C(O2)(C)C</smiles> is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration).
The molecule <smiles>CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C</smiles> is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate.
The molecule <smiles>CC(C(C)=O)C(=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</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .