mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3.
The molecule <smiles>C(C([C@@H](C(=O)[O-])[NH3+])O)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).
The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O</smiles> is a polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is a polypeptide, a peptide hormone and a biomacromolecule.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>CC1=C(SC=C1)C(=CCC[NH+]2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine.
The molecule <smiles>COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O</smiles> is 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one.  It is also related to or classified as 2-nitroanisoles . It is also related to or classified as oxazolidines.
The molecule <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl</smiles> is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-).
The molecule <smiles>[O-][N+](=O)C([2H])([2H])[2H]</smiles> is nitromethane-d3. It has the role of NMR solvent. It is also related to or classified as primary nitroalkane . It is also related to or classified as volatile organic compound, deuterated compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O</smiles> is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.
The molecule <smiles>CCCCCc1cc(O)cc(O)c1</smiles> is A member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has the role of lichen metabolite. It is also related to or classified as resorcinols.
The molecule <smiles>CC(=O)OCC(COC(=O)C)OC(=O)C</smiles> is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid.
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1(C=C(C=C(O1)CC(CCCCC)=O)O)=O</smiles> is A pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has the role of metabolite. It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and a beta-D-glucoside. It derives from a N-acetyl-alpha-D-galactosamine.
The molecule <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1(C=C(C=C(O1)CCCCC)O)=O</smiles> is A pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has the role of metabolite. It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 5-deoxy-alpha-D-ribose 1-phosphate.
The molecule <smiles>CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C</smiles> is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.
The molecule <smiles>CCCCCC(=O)CC(=O)CC(=O)CC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3,5,7-trioxododecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) . It is also related to or classified as oxo-fatty acyl-CoA.
The molecule <smiles>CCCCN1C(=O)C(=C/C=C/C=C/2\\N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC</smiles> is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.
The molecule <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O</smiles> is A 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid that has (R)-configuration. It is a herbicide developed by KingAgroot (an agricultural biotechnology company in China) for the treatment of grass weeds and broadleaf weeds. It has the role of herbicide. It is also related to or classified as 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid .
The molecule <smiles>OC(=O)CCC(=O)c1cccnc1</smiles> is A monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group.  A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. Its functional parent is 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of 4-oxo-4-(pyridin-3-yl)butanoate. It is also related to or classified as monocarboxylic acid, pyridines, aromatic ketone.
The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C4[O-])C(=O)OC)C)C</smiles> is a cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3 It is a conjugate base of a pheophytin a.
The molecule <smiles>[O-]C(=O)c1c(Cl)cccc1Cl</smiles> is 2,6-dichlorobenzoate. Its functional parent is benzoate. It is also related to or classified as chlorobenzoate.
The molecule <smiles>CCCCCc1cc(O)cc(O)c1C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)NC=O</smiles> is a non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has a role as a human metabolite. It derives from a 5-hydroxykynurenine and a N-formylkynurenine.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-(phenylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC(\C=C\C([O-])=O)=C/C=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O</smiles> is a mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has a role as a mammalian metabolite. It is a N-acyl-D-glucosamine 1-phosphate and a mannose phosphate.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC(=O)CCC(=O)c1ccc(O)nc1</smiles> is A 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. Its functional parent is succinic acid. It is a conjugate acid of 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate. It is also related to or classified as 4-oxo monocarboxylic acid, monohydroxypyridine, aromatic ketone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)[N+]([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine.
The molecule <smiles>[O-]C(=O)CCC(=O)c1cccnc1</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C/C(=C/C(=[OH+])N(CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN(C(=[OH+])/C=C(/C)\\CCO)O)CCCN(C(=[OH+])/C=C(/C)\\CCO)O)CO)CO)O)/CCO.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)[NH+]2C</smiles> is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of ecgonone methyl ester. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C</smiles> is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
The molecule <smiles>Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is aurone. It is also related to or classified as hydroxyaurone.
The molecule <smiles>CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pr+3]</smiles> is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt.
The molecule <smiles>[O-][N+](=O)C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is nitrobenzene-d5. It has the role of NMR solvent. It is also related to or classified as nitroarene, deuterated compound, C-nitro compound.
The molecule <smiles>OC(=O)\C=C\C(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2Z,4E,7E)-configuration. It is a conjugate acid of (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-). It is also related to or classified as 2-hydroxy-6-oxonona-2,4,7-trienedioic acid .
The molecule <smiles>C(CCCCC(CC(=O)O)O)CCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of lauric (dodecanoic) acid bearing two hydroxy substituents at positions 3 and 12. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3,12-dihydroxylaurate.
The molecule <smiles>[NH-]O</smiles> is an inorganic anion that is the conjugate base of hydroxylamine, arising from deprotonation of the amino function. It is also related to or classified as monovalent inorganic anion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5</smiles> is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.
The molecule <smiles>COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>NCC([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has the role of fundamental metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2Z,4E)-configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate(2-). It is also related to or classified as 2-hydroxy-6-oxonona-2,4-dienedioic acid .
The molecule <smiles>C1=CC(=C2C=CC=C2)C=C1</smiles> is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.
The molecule <smiles>NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A  C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has the role of reagent. It is also related to or classified as phenylhydrazines, C-nitro compound.
The molecule <smiles>C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione.
The molecule <smiles>Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is also related to or classified as azobenzenes . It is also related to or classified as resorcinols, C-nitro compound.
The molecule <smiles>C(C(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-).
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[cyclohexyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is pyridine-d5. It has the role of NMR solvent. It is also related to or classified as pyridines, mancude organic heteromonocyclic parent, monocyclic heteroarene, azaarene, deuterated compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O</smiles> is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-).
The molecule <smiles>NNC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as C-nitro compound.