mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)OC</smiles> is a long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. It derives from a hexadecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine and a sialotriaosylceramide. It is a conjugate acid of a ganglioside GM2 (18:0) (1-).
The molecule <smiles>CCC(C)C</smiles> is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant.
The molecule <smiles>COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCN4CCOCC4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an aromatic ether, a polyether, a member of quinazolines, a secondary amino compound, a member of morpholines, a tertiary amino compound and a member of monochlorobenzenes.
The molecule <smiles>[Li+].[Li+].C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the 6-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It contains an Alexa Fluor 488 para-isomer(2-).
The molecule <smiles>CC(C)(CCC1=CC(=CC=C1)C(=O)N2CC(C3=CC=CC=C3C2)O)O</smiles> is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is a tertiary carboxamide, a tertiary alcohol, a secondary alcohol, an isoquinolinol and a member of benzamides.
The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSSCCCCCCCCCCC2=C(C(=C(C(=O)O2)OC)OC)C</smiles> is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic disulfide.
The molecule <smiles>CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=CC=C3</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monomethoxyflavanone and a monohydroxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has a role as a human metabolite. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an arachidonoyl-CoA.
The molecule <smiles>C1CCC(CC1)N.N.O.O.Cl[Pt]Cl</smiles> is a platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.
The molecule <smiles>[S@@](C[C@@H](C([O-])=O)[NH3+])(CC=C)=O</smiles> is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of antioxidant. It has the role of antimicrobial agent. It has the role of neuroprotective agent. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a nonadecanoic acid.
The molecule <smiles>OC(=O)CCc1ccc(O)cc1</smiles> is A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has the role of plant metabolite. Its functional parent is propionic acid. It is a conjugate acid of phloretate. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an organic phosphonate, a phosphonic ester and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical.
The molecule <smiles>C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3</smiles> is a imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has a role as an anticonvulsant, a teratogenic agent, a drug allergen and a sodium channel blocker. It derives from a hydantoin.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture. It has a role as a fluorochrome, a histological dye, an antifungal drug, a carcinogenic agent, a teratogenic agent, an environmental contaminant and an antibacterial agent. It contains a malachite green cation.
The molecule <smiles>COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an enamide, a member of catechols, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-caffeic acid and a 4-methoxyphenylethylamine.
The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is dilC18(3) dye. It has the role of fluorochrome. It is also related to or classified as Cy3 dye . It is also related to or classified as organic perchlorate salt.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.
The molecule <smiles>C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N</smiles> is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O</smiles> is a glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has a role as an epitope.
The molecule <smiles>C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. It is a glutathione conjugate and a dithiocarbamic ester. It derives from a phenethyl isothiocyanate. It is a conjugate acid of a S-[(2-phenylethyl)carbamothioyl]glutathione(1-).
The molecule <smiles>C1COCCN1P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has a role as a Mycoplasma genitalium metabolite. It is a member of morpholines and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O)O)O)NC(=O)C)O)O)CO)OS(=O)(=O)O)O</smiles> is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>CCCC/C=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</smiles> is a cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is a cis-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a cis-3-octenoyl-CoA.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH2+]C[C@@H](C(=O)[O-])N</smiles> is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid.
The molecule <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl.Cl.Cl</smiles> is A hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has the role of mutagen. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-).
The molecule <smiles>C(CC(CCCCCCC)O)(=O)O</smiles> is A medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has the role of antimitotic. It has the role of Escherichia coli metabolite. Its functional parent is decanoic acid. It is a conjugate acid of 3-hydroxydecanoate. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid .
The molecule <smiles>[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as Cy5 dye . It is also related to or classified as indolium ion.
The molecule <smiles>C(CCN)CC(=O)O</smiles> is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a HPETE anion and an 11-HPETE(1-). It is a conjugate base of an 11(R)-HPETE.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C5=CC=CO5)N)OC.Cl</smiles> is a hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin.
The molecule <smiles>CC(CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)O)O</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O</smiles> is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE.
The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)[NH3+]</smiles> is an organic cation obtained by protonation of the anilino function of tricaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tricaine.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)[O-]</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is the cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as Cy5 dye . It is also related to or classified as indolium ion.
The molecule <smiles>C(CC(CCCCCCC)O)(=O)[O-]</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion . It is also related to or classified as hydroxy saturated fatty acid anion.
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)/C=C/C(=O)[O-])O)O</smiles> is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a dodecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid.
The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a nitrile, a piperidinecarboxylate ester, a tertiary amine and an ethyl ester. It derives from a difenoxin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid.
The molecule <smiles>CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5</smiles> is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+).
The molecule <smiles>O(C1=CC=2C(=NC=NC2NC3=C(C(=CC=C3)Cl)F)C=C1OC)C4CCN(CC(=O)NC)CC4</smiles> is A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of epidermal growth factor receptor antagonist.       It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, aromatic ether, quinazolines, secondary amino compound, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CC(CC1=CN=CN1)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has a role as a human urinary metabolite. It derives from a histidine.
The molecule <smiles>N(N=O)(CCCCC)C</smiles> is A nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has the role of carcinogenic agent. It is also related to or classified as nitrosamine .
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)C</smiles> is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has a role as a phytoalexin, an antineoplastic agent and a metabolite. It is a conjugate acid of a kievitone-7-olate.
The molecule <smiles>CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3</smiles> is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C</smiles> is amorpha-4,11-diene.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)NC(=C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(C)(C)C</smiles> is a tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine It has a role as an antimicrobial agent and a peptidomimetic. It is a tripeptide and a monocarboxylic acid amide.
The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)N)[C@@H](C(=O)O)N</smiles> is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.
The molecule <smiles>[Na+].O[C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@H](O)CCC([O-])=O</smiles> is sodium chlorovulone III. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)OC(=O)C)C)C)CO)O</smiles> is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A.
The molecule <smiles>C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3</smiles> is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid.