mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1</smiles> is A germacranolide isolated from Laurus nobilis L.. It has the role of metabolite. It has the role of allergen. It is also related to or classified as germacranolide.
The molecule <smiles>CCC#N</smiles> is A nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has the role of polar aprotic solvent.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCSCC[C@@H](N)C(O)=O</smiles> is an S-ethylhomocysteine that has R-configuration at the chiral centre. It is also related to or classified as S-ethylhomocysteine .
The molecule <smiles>Oc1cccc2C(=O)C=C([O-])C(=O)c12</smiles> is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>OC1=CC=C2NC=C(C3=C\C(C(=O)N3)=C3/C(=O)NC4=CC=CC=C34)C2=C1</smiles> is A member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. Its functional parent is proviolacein. It is also related to or classified as pyrroles, oxindoles, olefinic compound, hydroxyindoles.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. Its functional parent is 17-epiestriol. It is a conjugate acid of 17-epiestriol 17-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4=NOC=C4</smiles> is N-[3-(3-chlorophenyl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has a role as an antidiarrhoeal drug. It is a piperidinemonocarboxylic acid, a tertiary amine and a nitrile.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> is A secondary ammonium ion that is the conjugate acid of ciprofloxacin resulting from the protonation of the NH group; major species at acidic pH. It is a conjugate acid of ciprofloxacin. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CC=C(C3)CO)C</smiles> is Napyradiomycin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(C=2C(O)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is A branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as octasaccharide.
The molecule <smiles>CC(=O)C1=C(C=C2[C@@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O</smiles> is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenzofurans, a polyphenol, a monocarboxylic acid amide and a methyl ketone.
The molecule <smiles>CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a ketoheptose phosphate. It is a conjugate base of a 1-deoxy-D-altro-heptulose 7-phosphate.
The molecule <smiles>O=C1NC(=C\C1=C1/C(=O)NC2=CC=CC=C12)C1=CNC2=CC=CC=C12</smiles> is A member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. Its functional parent is proviolacein. It is also related to or classified as pyrroles, oxindoles, olefinic compound.
The molecule <smiles>C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1</smiles> is 5,7-dibromo-8-quinolinol. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C(C#N)(C)C</smiles> is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has the role of polar aprotic solvent.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 17-epiestriol. It is a conjugate acid of 17-epiestriol 3-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>CC(=NCCCC[C@@H](C(=O)O)N)N</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-acetimidoyl-L-lysinium(2+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(O)[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1[NH3+]</smiles> is A 2-ammonio-2-deoxy-D-glucopyranose that has beta- configuration at the anomeric carbon. It is a conjugate acid of beta-D-glucosamine. It is also related to or classified as 2-ammonio-2-deoxy-D-glucopyranose .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CC[NH+](CC)CC</smiles> is an organic heteroheptacyclic compound and an organoammonium salt. It has a role as a fluorochrome. It contains a texas red DHPE(1-).
The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> is (3S,6R)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1=CC=C(C=C1)CC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has a role as a bacterial metabolite.
The molecule <smiles>C1=C(C(=CC2=C1[C@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of (R)-norreticuline. It is also related to or classified as norreticuline(1+) . It is also related to or classified as benzyltetrahydroisoquinoline.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]7O)O)C)=O</smiles> is Naquihexcin I. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate acid of cyanidin 3-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as oxonium betaine.
The molecule <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is A benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has the role of GABAA receptor antagonist. It has the role of agrochemical. It has the role of central nervous system stimulant. It has the role of GABA-gated chloride channel antagonist. It has the role of neurotoxin. It is also related to or classified as benzylisoquinoline alkaloid, isoquinolines, isoquinoline alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=[NH2+])NCCCC[NH3+]</smiles> is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of agmatine. It is also related to or classified as guanidinium ion .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)O)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. Its functional parent is malic acid. It is a conjugate acid of 3-carboxy-3-hydroxypropanoyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA . It is also related to or classified as 3-hydroxyacyl-CoA .
The molecule <smiles>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has a role as a persistent organic pollutant. It is a sulfonamide and a perfluorinated compound.
The molecule <smiles>CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is trans-2-decenoic acid. It is a conjugate acid of trans-dec-2-enoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>O=C(N)C=1NC=CC1</smiles> is Pyrrole-2-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C(#N)C(C)[NH3+]</smiles> is A primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of alpha-aminopropionitrile. It is also related to or classified as primary ammonium ion .
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)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>CC1=CC(=O)C2=C(C=C(C=C2O1)O)O</smiles> is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-).
The molecule <smiles>CC1=CC(=C(C=C1)N)C</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.
The molecule <smiles>C1=C(C=C2C(=C1)[N-]C(=N2)S(CC3=C(C(=C(C=N3)C)OC)C)=O)OC.[Na+]</smiles> is Omeprazole sodium. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>S([C@@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> is (3S,6S)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of queuine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC(O)=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC(O)=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has the role of bacterial metabolite. Its functional parent is sirohydrochlorin. It is a conjugate acid of 15,17(3)-seco-F430-17(3)-acid(5-). It is also related to or classified as metalloporphyrin, nickel coordination entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 16-O-(beta-D-glucuronide).
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltose that has alpha-configuration at the reducing end anomeric centre. It is also related to or classified as maltose .
The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]2OC([C@H]([C@@H]2O)O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide.
The molecule <smiles>C(S(N)(=O)=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as carboxylic acid anion . It is also related to or classified as sulfonamide .
The molecule <smiles>NC(=O)OC1(CCCCC1)C#C</smiles> is A carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has the role of sedative.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a tetrol, an enol and a methyl ester.
The molecule <smiles>O1C(C2=C(O)C(O)=C(OC)C=C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is Apuleisin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=NC2=C(N1)C(=NC=N2)NCC(=O)N</smiles> is a nucleobase analogue that is adenine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a member of 6-aminopurines, an amino acid amide, a glycine derivative, a nucleobase analogue and a monocarboxylic acid amide. It derives from an adenine.
The molecule <smiles>S1C(=O)C=2C=CC3=C4C2C1=C5C(=C4C6=C7C(=CC=C6)[C@@H]8C(=O)C=C([C@@H]9[C@H]7N3C[C@@H]98)C)C=C[C@H]([C@@H]5OS([O-])(=O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is Sungeidine F. It is also related to or classified as benzazepine . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> is A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has the role of neurotransmitter agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)O)C)C)CC(C)C</smiles> is Aspochalamin A. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O</smiles> is A hydroxycoumarin that is the aglycone of novobiocin. It has the role of metabolite. It is a conjugate acid of novobiocic acid(1-). It is also related to or classified as benzamides, polyphenol, hydroxycoumarin.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is A seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)N)O)O</smiles> is a 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. It derives from an alpha-D-glucose. It is a conjugate base of an alpha-D-kanosamine(1+).
The molecule <smiles>S(OC=1C=C(C=2OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1OC)(O)(=O)=O</smiles> is 8-hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)C(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,9R,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.