mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@H](C)[C@@H](C(=O)O)N)O)O)O</smiles> is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN.
The molecule <smiles>CC1=C2C=CC3=CC=CC=C3C2=CC=C1</smiles> is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen.
The molecule <smiles>[H]C(=O)C(C)(C)[C@@H](O)C(O)=O</smiles> is the 4-dehydro derivative of (R)-pantoic acid. Its functional parent is (R)-pantoic acid. It is a conjugate acid of (R)-4-dehydropantoate. It is also related to or classified as aldehyde . It is also related to or classified as 2-hydroxy monocarboxylic acid.
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=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]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>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
The molecule <smiles>Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl</smiles> is A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as quinazolines, morpholines, monochlorobenzenes.
The molecule <smiles>Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1</smiles> is A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as lignan . It is also related to or classified as resorcinols, benzodioxoles.
The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(C)[NH3+].[Cl-]</smiles> is a hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a mexiletine.
The molecule <smiles>C1=CC2=C(C=C1O)NC=N2</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O</smiles> is A pantothenic acid having R-configuration. It has the role of geroprotector. It has the role of antidote to curare poisoning. It has the role of human blood serum metabolite. It is a conjugate acid of (R)-pantothenate.  It is also related to or classified as pantothenic acid . It is also related to or classified as vitamin B5.
The molecule <smiles>CC1=CC(=CC(=C1)O)C</smiles> is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine .
The molecule <smiles>C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O</smiles> is A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as nitrile . It is also related to or classified as quinolines.
The molecule <smiles>Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12</smiles> is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has the role of metabolite. It has the role of antiparasitic agent. Its functional parent is beta-carboline. Its functional parent is pyrimidin-2-amine. It is also related to or classified as alkaloid . It is also related to or classified as aminopyrimidine, beta-carbolines.
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin.
The molecule <smiles>CC(C(=O)O[C@@H](CO)COP(=O)([O-])[O-])[NH3+]</smiles> is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is an alpha-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. The disaccharide unit of xyloglucan in plant cell-walls. It has the role of plant metabolite. Its functional parent is beta-D-glucose. Its functional parent is alpha-D-xylose. It is also related to or classified as alpha-D-Xylp-(1->6)-D-Glcp .
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O</smiles> is A trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. Its functional parent is alpha-D-galactose. Its functional parent is beta-cellobiose. It is also related to or classified as trisaccharide.
The molecule <smiles>CN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine .
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> is A labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has the role of metabolite. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of anti-HIV agent. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol .   It is also related to or classified as gamma-lactone . It is also related to or classified as labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>CC(C)(COP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)[O-])O</smiles> is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(1-). It is a conjugate acid of a (R)-4'-phosphonatopantothenate(3-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)N)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)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a trisaccharide derivative and a member of acetamides.
The molecule <smiles>[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC</smiles> is A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has the role of anticoronaviral agent. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of antibacterial drug. It has the role of mTOR inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as macrolide lactam, organic heterotricyclic compound, cyclic ketone, cyclic acetal, antibiotic antifungal drug.
The molecule <smiles>C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O</smiles> is the 5-diphospho derivative of (R)-mevalonic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is (R)-mevalonic acid. It is a conjugate acid of (R)-5-diphosphonatomevalonate(4-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1ccc(OC)c2c(OC)cc(C)cc12</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of antiplasmodial drug. It has the role of antileishmanial agent. It is also related to or classified as isoquinoline alkaloid, isoquinolines, methylnaphthalenes, methoxynaphthalene, biaryl, aromatic ether.
The molecule <smiles>CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC(=O)C3=C(C=C(C=C3O)O)CCC)CCC)O)C(=O)O</smiles> is a benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a benzoate ester, a member of resorcinols and a monohydroxybenzoic acid. It derives from an olivetolic acid.
The molecule <smiles>CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C</smiles> is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic.
The molecule <smiles>[H]C(=O)C1Cc2ccccc2C1=O</smiles> is 2-formylindan-1-one. Its functional parent is indan-1-one. It is also related to or classified as formylindanone.
The molecule <smiles>CC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of antiplasmodial drug. It has the role of antileishmanial agent. It is also related to or classified as isoquinoline alkaloid, isoquinolines, methylnaphthalenes, naphthols, methoxynaphthalene, biaryl, aromatic ether.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)OC(=O)C)C</smiles> is a 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 15-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, an acetate ester, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin C(1-).
The molecule <smiles>C/C(=C\\C=O)/C=C/C=C(\\C)/C=O</smiles> is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions. It is an enal, a dialdehyde and an apo carotenoid monoterpenoid.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C(#N)[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@]2([C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[H])C3=CC=CC=C3</smiles> is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (R)-mandelonitrile. It is also related to or classified as amygdalin .
The molecule <smiles>OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1</smiles> is the (S)-enantiomer of chaulmoogric acid. It is also related to or classified as chaulmoogric acid .
The molecule <smiles>C12(C=CC(C=C1)=O)OC(C[C@@H](CCCCCCCCCCCCCCC)O)(CC2)OC</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. A natural product found in Amomum aculeatum. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as oxaspiro compound, cyclic ketal.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)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)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)CO)O)O[C@@H]8[C@@H](C[C@H]([C@H](O8)C)O)O)CO)O)C)CO)O)O)O</smiles> is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.
The molecule <smiles>OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC</smiles> is (9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid. It is also related to or classified as hydroxy polyunsaturated fatty acid, octadecatrienoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
The molecule <smiles>CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1</smiles> is A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organofluorine compound .   It is also related to or classified as enamide . It is also related to or classified as furans, aromatic ether, quinazolines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a  (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as oxaspiro compound, cyclic ketal.
The molecule <smiles>CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>C[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is A citramalate(2-) that is the conjugate base of D-citramalic acid. It is also related to or classified as citramalate(2-) .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is also related to or classified as glucotriose, glycosyl glycoside derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
The molecule <smiles>OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1</smiles> is the (R)-enantiomer of chaulmoogric acid. It is also related to or classified as chaulmoogric acid .