mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1C(=O)[O-])N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> is 2,2-bis(4-hydroxyphenyl)propanoic acid. Its functional parent is propionic acid. It is also related to or classified as bisphenol.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>C1CC1(N)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(1-). It is a conjugate base of a 1-aminocyclopropylphosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(2-).
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O)O</smiles> is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC</smiles> is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite.
The molecule <smiles>CCCC(O)CCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 11. Its functional parent is tetradecanoic acid. It is a conjugate acid of 11-hydroxymyristate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)C1O[C@@H]2OC([C@@H](O)C(O)[C@H]2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4[C@@H](O)[C@H](O)C(O[C@H]4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-(6''''-caffeylsophorotrioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O</smiles> is a tetrahydroxyflavone isolated from the plant species of the genus Morus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
The molecule <smiles>COP(O)(O)=O</smiles> is A monoalkyl phosphate having methyl as the alkyl group. It has the role of epitope. It has the role of phosphoantigen. It has the role of algal metabolite. It is a conjugate acid of methyl phosphate(2-). It is also related to or classified as monoalkyl phosphate, one-carbon compound.
The molecule <smiles>CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
The molecule <smiles>CC1=C(N=C2C(=CC(=CC2=C1OC(=O)C)C(C)(C)C)F)C</smiles> is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes. It has a role as an antifungal agrochemical. It is a member of quinolines, an organofluorine compound and an acetate ester.
The molecule <smiles>C(=O)(O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has the role of metabolite. It is a conjugate acid of icosanedioic acid anion. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](O)C=C26)(C(O)(C)C)[H])[H])C</smiles> is Paxillinol. It is also related to or classified as organic heterotricyclic compound, 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)CC(C4=CC=CC=C4)O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-3-phenylpropionyl-CoA.
The molecule <smiles>C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO</smiles> is (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide.   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as hydroxamic acid, quinolines.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is a conjugate base of a ferroheme o.
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)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O)N</smiles> is a glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. It is an amino cyclitol glycoside and a glycoside phosphate. It derives from a ribostamycin. It is a conjugate base of a 5''-phosphoribostamycin(2+).
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.
The molecule <smiles>CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC</smiles> is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent and a toxin. It is an organic heteropentacyclic compound and a member of rotenones.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=C(C(C)(C)C=C)C=CC5)[H])C)(CC[C@]67O[C@](C(O6)(C)C)(C(=O)C=C27)[H])C</smiles> is Aflatrem. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCC(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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> is A 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase. It is a conjugate acid of 5-methyl-dCTP(4-). It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-triphosphate, 2'-deoxycytidine phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C(=NC(=N2)SCCN3CCN(CC3)C4=CC=CC=N4)O</smiles> is MC2050. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is 5-methyl-5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5-methyl-5,6,7,8-tetrahydromethanopterin(3-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl</smiles> is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CCC1=O)C)[C@H](C)CCC(=C)C(C)C)C</smiles> is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>OC(=O)CCCNC(=O)N</smiles> is 4-ureidobutyric acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@H]1O)[C@H](O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>N[C@H](C(O)C(O)=O)C(O)=O</smiles> is A 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has the role of fungal metabolite. It is also related to or classified as D-alpha-amino acid .  It is also related to or classified as 3-hydroxyaspartic acid . It is also related to or classified as D-aspartic acid derivative.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(O)=C(O)C3O)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is 6,8-Dihydroxykaempferol 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]</smiles> is 13-Desoxyterpendole I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-).
The molecule <smiles>CN1CCN(CC1)C(CNC(/C(=N/C2=CC=C(C=C2)OC)/O)=O)C3=CC=CC=C3</smiles> is GTS467. It has the role of glutamate transporter activator. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3[O-])C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin A.
The molecule <smiles>CCCCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a decanoic acid.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has the role of mammalian metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 3-oxocholestane .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC=O</smiles> is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is 19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3OC(=O)[C@@H](N(C)C)C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is 14-(N,N-dimethyl-L-valyloxy)paspalinine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
The molecule <smiles>CCCN(CCC)[C@@]1(CCC=2C=CC3=C(C=C(C#N)N3)C2C1)[H]</smiles> is U-92016A. It has the role of serotonergic agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](C=O)O</smiles> is a lactaldehyde. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite.
The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the 5-methyl group has been replaced by methylene. It has the role of Jacobaea metabolite. Its functional parent is senecionine. It is also related to or classified as organic heterotricyclic compound, triol, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is an L-arginine derivative that is the amide obtained by formal condensation of the carboxy group of L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-arginine derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).
The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is a conjugate base of a cephalexin.
The molecule <smiles>P(OOOCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(OP(O)(O)=O)(O)=O</smiles> is [5-(2-Amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methylperoxy phosphono hydrogen phosphate. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5alpha-cholesta-7,24-dien-3beta-ol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-sterol .
The molecule <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. Its functional parent is chloroacetic acid. It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amide.
The molecule <smiles>[H+].CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C</smiles> is an organic cation obtained by protonation of alectinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alectinib.
The molecule <smiles>CNCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+).
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.
The molecule <smiles>C1[C@H]([C@H]([C@H](OC1O)CO)O)O</smiles> is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.
The molecule <smiles>O1C(CC(O)C2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 4-Hydroxy-5,7,4'-trimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)O)C)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
The molecule <smiles>O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(OCC)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is Glycolithocholic acid ethyl ester. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C=C(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate base of a 4-methylene-L-glutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(2-).
The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside XI.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>OC(=O)CCl</smiles> is A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has the role of alkylating agent. It has the role of herbicide. Its functional parent is acetic acid. It is a conjugate acid of chloroacetate. It is also related to or classified as haloacetic acid . It is also related to or classified as chlorocarboxylic acid.
The molecule <smiles>C(\OC[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])=C\CCCCCCCCCCCC</smiles> is 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol. It is also related to or classified as 1Z-alkenylacylglycerol . It is also related to or classified as glycerol ether.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is a (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. It derives from a (+)-abscisic acid and a beta-D-glucose.
The molecule <smiles>C1=COC(=C1)C(=O)O</smiles> is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.
The molecule <smiles>CC(C)=CCC\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/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is also related to or classified as ditrans,polycis-polyprenyl diphosphate(3-), polyprenol diphosphate(3-), organophosphate oxoanion.
The molecule <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)C2OOC(C=C2)CC</smiles> is methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate. It is also related to or classified as fatty acid methyl ester .