mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CC(C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</smiles> is A member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as arginine derivative, benzamides.
The molecule <smiles>C=1(C[C@@H](C(OCC)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1</smiles> is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has the role of chromogenic compound.  It is also related to or classified as ethyl ester .  It is also related to or classified as phenols . It is also related to or classified as benzamides, L-tyrosine derivative.
The molecule <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC.Cl</smiles> is A hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. 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 hydrochloride.
The molecule <smiles>N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> is A member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. 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 aromatic amine, aromatic ether, bromobenzenes, quinazolines, secondary amino compound.
The molecule <smiles>C(C[C@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has the role of chromogenic compound.  It is also related to or classified as N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide . It is also related to or classified as D-arginine derivative.
The molecule <smiles>C12(C=3C(=CC(=CC3)O)OC4=C1C=CC(=C4)O)C=5C(C(O2)=O)=CC(=CC5)N</smiles> is A primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. Its functional parent is fluorescein (lactone form). It is also related to or classified as primary amino compound.
The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It has the role of purinergic receptor P2X antagonist. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>N1C(/C(/C=2C=CC=CC12)=C\C=3NC(=CC3C)C)=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. Its functional parent is 3-methyleneoxindole. It is also related to or classified as pyrroles, oxindoles, olefinic compound.
The molecule <smiles>N1=C2C(=C(N=C1)[NH2+]C3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC</smiles> is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is a conjugate acid of PD-153035. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)(O)=O</smiles> is A DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of 5(S),15(R)-DiHETE(1-). It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O</smiles> is an 18-HETE in which the 18-hydroxy group has R-configuration. It has the role of human xenobiotic metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 18(R)-HETE(1-). It is also related to or classified as 18-HETE .
The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> is A DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of 5(S),11(R)-DiHETE(1-). It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-acetylchlorophyll a. It has the role of bacterial metabolite. It is a conjugate acid of 3-acetylchlorophyllide a(2-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide, methyl ketone.
The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O</smiles> is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of algal metabolite. It is a conjugate acid of 11(R)-HEPE(1-). It is also related to or classified as 11-HEPE .
The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O</smiles> is A member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has the role of human xenobiotic metabolite. It is a conjugate acid of prostaglandin H1(1-). It is also related to or classified as prostaglandins H . It is also related to or classified as secondary alcohol . It is also related to or classified as oxylipin, olefinic compound, organic peroxide, bridged compound.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has the role of human xenobiotic metabolite. It is a conjugate acid of 14-oxo-DoHE(1-).  It is also related to or classified as enone . It is also related to or classified as oxodocosahexaenoic acid.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of bacteriochlorophyll g. It has the role of bacterial metabolite. It is a conjugate acid of bacteriochlorophyllide g(2-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O</smiles> is A prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin H1. It is a conjugate acid of 19-hydroxyprostaglandin H1(1-). It is also related to or classified as prostaglandins H . It is also related to or classified as secondary alcohol . It is also related to or classified as oxylipin, olefinic compound, organic peroxide, bridged compound.
The molecule <smiles>C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N</smiles> is A fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of plant metabolite. It has the role of collagen cross-linking inhibitor. It is also related to or classified as fumarate salt.
The molecule <smiles>N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC</smiles> is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has the role of mutagen. It has the role of dye. It is also related to or classified as azobenzenes . It is also related to or classified as substituted aniline, tertiary amino compound.
The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O</smiles> is A polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate. It is also related to or classified as hydroxydocosapentaenoic acid.
The molecule <smiles>N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O</smiles> is A member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has the role of antioxidant. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as phenols . It is also related to or classified as C-nitro compound, substituted aniline, secondary amino compound, maleimides, monochlorobenzenes.
The molecule <smiles>C(=O)(O)CCCN(CCCC)N=O</smiles> is A nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has the role of carcinogenic agent. Its functional parent is N-butyl-N-(4-hydroxybutyl)nitrosamine.  It is also related to or classified as nitrosamine . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C=1C(=C(C=CC1)N)C(C)=O</smiles> is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has the role of bacterial metabolite. It is also related to or classified as acetophenones, substituted aniline.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O</smiles> is A DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of 5(S),15(S)-DiHETE(1-). It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C(O)CCCN(CCCC)N=O</smiles> is A nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has the role of carcinogenic agent. It is also related to or classified as primary alcohol . It is also related to or classified as nitrosamine .
The molecule <smiles>C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has the role of fluorescent probe. It is also related to or classified as racemate.
The molecule <smiles>N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C</smiles> is A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor.  It is also related to or classified as diamine . It is also related to or classified as dichlorobenzene . It is also related to or classified as cyanopyridine, imidazoles, aminopyridine, aminopyrimidine, secondary amino compound.
The molecule <smiles>C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N</smiles> is A member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as benzamides, imidazoles, pyridines, benzodioxoles.
The molecule <smiles>C(C=1C=CC(=CC1)N(C)C)(=O)[H]</smiles> is A member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has the role of chromogenic compound. It is also related to or classified as benzaldehydes, substituted aniline, tertiary amino compound.
The molecule <smiles>C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has the role of chromogenic compound. Its functional parent is thymidine 3'-monophosphate. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 3'-monophosphate, chloroindole, bromoindole.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO</smiles> is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound. Its functional parent is 4-nitrophenol. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as C-nitro compound, monosaccharide derivative.
The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> is A beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as coumarins, monosaccharide derivative.
The molecule <smiles>[C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C</smiles> is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has the role of plant growth retardant. It has the role of plant metabolite. It is also related to or classified as epoxide .  It is also related to or classified as enal . It is also related to or classified as apo carotenoid sesquiterpenoid.
The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O</smiles> is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as coumarins, monosaccharide derivative.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O</smiles> is A glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is also related to or classified as glycosylglucopyranuronic acid, carbohydrate acid.
The molecule <smiles>O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O</smiles> is A beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone. It is also related to or classified as beta-D-glucoside . It is also related to or classified as coumarins, monosaccharide derivative.
The molecule <smiles>C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O</smiles> is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is also related to or classified as amino aldehyde, quinolines, cyclic ketone, aromatic ketone.
The molecule <smiles>[C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O</smiles> is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration.   It is also related to or classified as enal . It is also related to or classified as enone . It is also related to or classified as apo carotenoid sesquiterpenoid, cyclohexenones.
The molecule <smiles>N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. Its functional parent is 3-methyleneoxindole. It is also related to or classified as monocarboxylic acid, pyrroles, oxindoles.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O</smiles> is A trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1. It is also related to or classified as trisaccharide, carbohydrate acid.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O</smiles> is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside . It is also related to or classified as C-nitro compound, oligosaccharide sulfate, carbohydrate acid derivative, amino nonasaccharide.
The molecule <smiles>O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC</smiles> is A 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has the role of human metabolite. It is also related to or classified as 1-alkylglycero-3-phosphocholine .
The molecule <smiles>C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C</smiles> is A member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone.  It is also related to or classified as butyrate ester . It is also related to or classified as coumarins.
The molecule <smiles>[C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C</smiles> is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has the role of plant metabolite. Its functional parent is beta-cryptoxanthin. It is also related to or classified as epoxycarotenol.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyll that is the ester obtained by formal condensation between the carboxy group of bacteriochlorophyllide a and the hydroxy group of geranylgeraniol. Its functional parent is (E,E,E)-geranylgeraniol. Its functional parent is bacteriochlorophyllide a. It is also related to or classified as chlorophyll . It is also related to or classified as carboxylic ester .
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O</smiles> is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is also related to or classified as heparin tetrasaccharide, oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside . It is also related to or classified as C-nitro compound, amino tetrasaccharide, carbohydrate acid derivative.
The molecule <smiles>C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O</smiles> is A member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as alpha-amino acid . It is also related to or classified as aromatic amino acid, beta-carboline alkaloid.
The molecule <smiles>C(CCCCS(C)=O)CCCN=C=S</smiles> is A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of allelochemical. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as isothiocyanate .
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is also related to or classified as glycoside . It is also related to or classified as C-nitro compound, amino tetrasaccharide, carbohydrate acid derivative.
The molecule <smiles>C(CCCCS(C)=O)CCN</smiles> is A primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as primary amino compound.
The molecule <smiles>C(CCCCS(C)=O)CCC#N</smiles> is A member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>CS(CCCCCCCCC(N)=O)=O</smiles> is A monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. Its functional parent is nonanoic acid. It is also related to or classified as sulfoxide . It is also related to or classified as monocarboxylic acid amide .